----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:26:03]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.781742112603085 0.000000000000000 0.000000000000000 b 0.000000000000000 7.138041889999999 0.000000000000000 c -0.126809654482327 0.000000000000000 16.588392732766998 Atomic positions (fractional): *1 K 0.14355609709548 0.02008538403231 0.99103743519851 39.098 2 K 0.85644390290452 0.52008538403231 0.50896256480149 39.098 3 K 0.85644390290452 0.97991461596769 0.00896256480149 39.098 4 K 0.14355609709548 0.47991461596769 0.49103743519851 39.098 *5 K 0.65268918153947 0.46413004967868 0.02113413377240 39.098 6 K 0.34731081846053 0.96413004967868 0.47886586622760 39.098 7 K 0.34731081846053 0.53586995032132 0.97886586622760 39.098 8 K 0.65268918153947 0.03586995032132 0.52113413377240 39.098 *9 K 0.92677656202110 0.47572265914963 0.11226127967484 39.098 10 K 0.07322343797890 0.97572265914963 0.38773872032516 39.098 11 K 0.07322343797890 0.52427734085037 0.88773872032516 39.098 12 K 0.92677656202110 0.02427734085037 0.61226127967484 39.098 *13 K 0.44295308162569 0.03956019486630 0.89414486063572 39.098 14 K 0.55704691837431 0.53956019486631 0.60585513936428 39.098 15 K 0.55704691837431 0.96043980513369 0.10585513936428 39.098 16 K 0.44295308162569 0.46043980513369 0.39414486063572 39.098 *17 Ga 0.68446829199371 0.71467948599292 0.83283056428912 69.723 18 Ga 0.31553170800629 0.21467948599292 0.66716943571088 69.723 19 Ga 0.31553170800629 0.28532051400708 0.16716943571088 69.723 20 Ga 0.68446829199371 0.78532051400708 0.33283056428912 69.723 *21 Ga 0.09153170495012 0.21079797068818 0.73054587774522 69.723 22 Ga 0.90846829504988 0.71079797068818 0.76945412225478 69.723 23 Ga 0.90846829504988 0.78920202931182 0.26945412225478 69.723 24 Ga 0.09153170495012 0.28920202931182 0.23054587774522 69.723 *25 Ga 0.81894571978933 0.22917271940367 0.82513066692885 69.723 26 Ga 0.18105428021067 0.72917271940367 0.67486933307115 69.723 27 Ga 0.18105428021067 0.77082728059633 0.17486933307115 69.723 28 Ga 0.81894571978933 0.27082728059633 0.32513066692885 69.723 *29 Ga 0.59207931029817 0.23180075784586 0.75928337866027 69.723 30 Ga 0.40792068970183 0.73180075784586 0.74071662133973 69.723 31 Ga 0.40792068970183 0.76819924215414 0.24071662133973 69.723 32 Ga 0.59207931029817 0.26819924215414 0.25928337866027 69.723 *33 Sb 0.97506303884061 0.03334605502977 0.82824253550726 121.760 34 Sb 0.02493696115938 0.53334605502977 0.67175746449274 121.760 35 Sb 0.02493696115938 0.96665394497023 0.17175746449274 121.760 36 Sb 0.97506303884061 0.46665394497023 0.32824253550726 121.760 *37 Sb 0.83633966504918 0.55290213474230 0.90206579749741 121.760 38 Sb 0.16366033495082 0.05290213474230 0.59793420250259 121.760 39 Sb 0.16366033495082 0.44709786525770 0.09793420250259 121.760 40 Sb 0.83633966504918 0.94709786525770 0.40206579749741 121.760 *41 Sb 0.67032266863470 0.06141902922647 0.88800073408981 121.760 42 Sb 0.32967733136530 0.56141902922647 0.61199926591019 121.760 43 Sb 0.32967733136530 0.93858097077353 0.11199926591019 121.760 44 Sb 0.67032266863470 0.43858097077353 0.38800073408981 121.760 *45 Sb 0.74911167754993 0.18207735181241 0.17939473775639 121.760 46 Sb 0.25088832245007 0.68207735181241 0.32060526224361 121.760 47 Sb 0.25088832245007 0.81792264818759 0.82060526224361 121.760 48 Sb 0.74911167754993 0.31792264818759 0.67939473775639 121.760 *49 Sb 0.52413668429684 0.53255127883731 0.83605043517115 121.760 50 Sb 0.47586331570316 0.03255127883731 0.66394956482885 121.760 51 Sb 0.47586331570316 0.46744872116269 0.16394956482885 121.760 52 Sb 0.52413668429684 0.96744872116269 0.33605043517115 121.760 *53 Sb 0.75196294332147 0.77927258762501 0.18411850073269 121.760 54 Sb 0.24803705667853 0.27927258762501 0.31588149926731 121.760 55 Sb 0.24803705667853 0.22072741237499 0.81588149926731 121.760 56 Sb 0.75196294332147 0.72072741237499 0.68411850073269 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.781742112603085 0.000000000000000 0.000000000000000 b 0.000000000000000 7.138041889999999 0.000000000000000 c -0.126809654482327 0.000000000000000 16.588392732766998 Atomic positions (fractional): *1 K 0.14355609709548 0.02008538403231 0.99103743519851 39.098 > 1 2 K 0.85644390290452 0.52008538403231 0.50896256480149 39.098 > 2 3 K 0.85644390290452 0.97991461596769 0.00896256480149 39.098 > 3 4 K 0.14355609709548 0.47991461596769 0.49103743519851 39.098 > 4 *5 K 0.65268918153947 0.46413004967868 0.02113413377240 39.098 > 5 6 K 0.34731081846053 0.96413004967868 0.47886586622760 39.098 > 6 7 K 0.34731081846053 0.53586995032132 0.97886586622760 39.098 > 7 8 K 0.65268918153947 0.03586995032132 0.52113413377240 39.098 > 8 *9 K 0.92677656202110 0.47572265914963 0.11226127967484 39.098 > 9 10 K 0.07322343797890 0.97572265914963 0.38773872032516 39.098 > 10 11 K 0.07322343797890 0.52427734085037 0.88773872032516 39.098 > 11 12 K 0.92677656202110 0.02427734085037 0.61226127967484 39.098 > 12 *13 K 0.44295308162569 0.03956019486630 0.89414486063572 39.098 > 13 14 K 0.55704691837431 0.53956019486631 0.60585513936428 39.098 > 14 15 K 0.55704691837431 0.96043980513369 0.10585513936428 39.098 > 15 16 K 0.44295308162569 0.46043980513369 0.39414486063572 39.098 > 16 *17 Ga 0.68446829199371 0.71467948599292 0.83283056428912 69.723 > 17 18 Ga 0.31553170800629 0.21467948599292 0.66716943571088 69.723 > 18 19 Ga 0.31553170800629 0.28532051400708 0.16716943571088 69.723 > 19 20 Ga 0.68446829199371 0.78532051400708 0.33283056428912 69.723 > 20 *21 Ga 0.09153170495012 0.21079797068818 0.73054587774522 69.723 > 21 22 Ga 0.90846829504988 0.71079797068818 0.76945412225478 69.723 > 22 23 Ga 0.90846829504988 0.78920202931182 0.26945412225478 69.723 > 23 24 Ga 0.09153170495012 0.28920202931182 0.23054587774522 69.723 > 24 *25 Ga 0.81894571978933 0.22917271940367 0.82513066692885 69.723 > 25 26 Ga 0.18105428021067 0.72917271940367 0.67486933307115 69.723 > 26 27 Ga 0.18105428021067 0.77082728059633 0.17486933307115 69.723 > 27 28 Ga 0.81894571978933 0.27082728059633 0.32513066692885 69.723 > 28 *29 Ga 0.59207931029817 0.23180075784586 0.75928337866027 69.723 > 29 30 Ga 0.40792068970183 0.73180075784586 0.74071662133973 69.723 > 30 31 Ga 0.40792068970183 0.76819924215414 0.24071662133973 69.723 > 31 32 Ga 0.59207931029817 0.26819924215414 0.25928337866027 69.723 > 32 *33 Sb 0.97506303884061 0.03334605502977 0.82824253550726 121.760 > 33 34 Sb 0.02493696115938 0.53334605502977 0.67175746449274 121.760 > 34 35 Sb 0.02493696115938 0.96665394497023 0.17175746449274 121.760 > 35 36 Sb 0.97506303884061 0.46665394497023 0.32824253550726 121.760 > 36 *37 Sb 0.83633966504918 0.55290213474230 0.90206579749741 121.760 > 37 38 Sb 0.16366033495082 0.05290213474230 0.59793420250259 121.760 > 38 39 Sb 0.16366033495082 0.44709786525770 0.09793420250259 121.760 > 39 40 Sb 0.83633966504918 0.94709786525770 0.40206579749741 121.760 > 40 *41 Sb 0.67032266863470 0.06141902922647 0.88800073408981 121.760 > 41 42 Sb 0.32967733136530 0.56141902922647 0.61199926591019 121.760 > 42 43 Sb 0.32967733136530 0.93858097077353 0.11199926591019 121.760 > 43 44 Sb 0.67032266863470 0.43858097077353 0.38800073408981 121.760 > 44 *45 Sb 0.74911167754993 0.18207735181241 0.17939473775639 121.760 > 45 46 Sb 0.25088832245007 0.68207735181241 0.32060526224361 121.760 > 46 47 Sb 0.25088832245007 0.81792264818759 0.82060526224361 121.760 > 47 48 Sb 0.74911167754993 0.31792264818759 0.67939473775639 121.760 > 48 *49 Sb 0.52413668429684 0.53255127883731 0.83605043517115 121.760 > 49 50 Sb 0.47586331570316 0.03255127883731 0.66394956482885 121.760 > 50 51 Sb 0.47586331570316 0.46744872116269 0.16394956482885 121.760 > 51 52 Sb 0.52413668429684 0.96744872116269 0.33605043517115 121.760 > 52 *53 Sb 0.75196294332147 0.77927258762501 0.18411850073269 121.760 > 53 54 Sb 0.24803705667853 0.27927258762501 0.31588149926731 121.760 > 54 55 Sb 0.24803705667853 0.22072741237499 0.81588149926731 121.760 > 55 56 Sb 0.75196294332147 0.72072741237499 0.68411850073269 121.760 > 56 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.781742112603085 0.000000000000000 0.000000000000000 b 0.000000000000000 14.276083779999999 0.000000000000000 c -0.126809654482327 0.000000000000000 16.588392732766998 Atomic positions (fractional): *1 K 0.14355609709548 0.01004269201616 0.99103743519851 39.098 > 1 2 K 0.14355609709548 0.51004269201616 0.99103743519851 39.098 > 1 3 K 0.85644390290452 0.26004269201616 0.50896256480149 39.098 > 2 4 K 0.85644390290452 0.76004269201616 0.50896256480149 39.098 > 2 5 K 0.85644390290452 0.48995730798384 0.00896256480149 39.098 > 3 6 K 0.85644390290452 0.98995730798384 0.00896256480149 39.098 > 3 7 K 0.14355609709548 0.23995730798384 0.49103743519851 39.098 > 4 8 K 0.14355609709548 0.73995730798384 0.49103743519851 39.098 > 4 *9 K 0.65268918153947 0.23206502483934 0.02113413377240 39.098 > 5 10 K 0.65268918153947 0.73206502483934 0.02113413377240 39.098 > 5 11 K 0.34731081846053 0.48206502483934 0.47886586622760 39.098 > 6 12 K 0.34731081846053 0.98206502483934 0.47886586622760 39.098 > 6 13 K 0.34731081846053 0.26793497516066 0.97886586622760 39.098 > 7 14 K 0.34731081846053 0.76793497516066 0.97886586622760 39.098 > 7 15 K 0.65268918153947 0.01793497516066 0.52113413377240 39.098 > 8 16 K 0.65268918153947 0.51793497516066 0.52113413377240 39.098 > 8 *17 K 0.92677656202110 0.23786132957482 0.11226127967484 39.098 > 9 18 K 0.92677656202110 0.73786132957482 0.11226127967484 39.098 > 9 19 K 0.07322343797890 0.48786132957482 0.38773872032516 39.098 > 10 20 K 0.07322343797890 0.98786132957482 0.38773872032516 39.098 > 10 21 K 0.07322343797890 0.26213867042518 0.88773872032516 39.098 > 11 22 K 0.07322343797890 0.76213867042518 0.88773872032516 39.098 > 11 23 K 0.92677656202110 0.01213867042518 0.61226127967484 39.098 > 12 24 K 0.92677656202110 0.51213867042518 0.61226127967484 39.098 > 12 *25 K 0.44295308162569 0.01978009743315 0.89414486063572 39.098 > 13 26 K 0.44295308162569 0.51978009743315 0.89414486063572 39.098 > 13 27 K 0.55704691837431 0.26978009743315 0.60585513936428 39.098 > 14 28 K 0.55704691837431 0.76978009743315 0.60585513936428 39.098 > 14 29 K 0.55704691837431 0.48021990256685 0.10585513936428 39.098 > 15 30 K 0.55704691837431 0.98021990256685 0.10585513936428 39.098 > 15 31 K 0.44295308162569 0.23021990256685 0.39414486063572 39.098 > 16 32 K 0.44295308162569 0.73021990256685 0.39414486063572 39.098 > 16 *33 Ga 0.68446829199371 0.35733974299646 0.83283056428912 69.723 > 17 34 Ga 0.68446829199371 0.85733974299646 0.83283056428912 69.723 > 17 35 Ga 0.31553170800629 0.10733974299646 0.66716943571088 69.723 > 18 36 Ga 0.31553170800629 0.60733974299646 0.66716943571088 69.723 > 18 37 Ga 0.31553170800629 0.14266025700354 0.16716943571088 69.723 > 19 38 Ga 0.31553170800629 0.64266025700354 0.16716943571088 69.723 > 19 39 Ga 0.68446829199371 0.39266025700354 0.33283056428912 69.723 > 20 40 Ga 0.68446829199371 0.89266025700354 0.33283056428912 69.723 > 20 *41 Ga 0.09153170495012 0.10539898534409 0.73054587774522 69.723 > 21 42 Ga 0.09153170495012 0.60539898534409 0.73054587774522 69.723 > 21 43 Ga 0.90846829504988 0.35539898534409 0.76945412225478 69.723 > 22 44 Ga 0.90846829504988 0.85539898534409 0.76945412225478 69.723 > 22 45 Ga 0.90846829504988 0.39460101465591 0.26945412225478 69.723 > 23 46 Ga 0.90846829504988 0.89460101465591 0.26945412225478 69.723 > 23 47 Ga 0.09153170495012 0.14460101465591 0.23054587774522 69.723 > 24 48 Ga 0.09153170495012 0.64460101465591 0.23054587774522 69.723 > 24 *49 Ga 0.81894571978933 0.11458635970184 0.82513066692885 69.723 > 25 50 Ga 0.81894571978933 0.61458635970184 0.82513066692885 69.723 > 25 51 Ga 0.18105428021067 0.36458635970184 0.67486933307115 69.723 > 26 52 Ga 0.18105428021067 0.86458635970184 0.67486933307115 69.723 > 26 53 Ga 0.18105428021067 0.38541364029816 0.17486933307115 69.723 > 27 54 Ga 0.18105428021067 0.88541364029816 0.17486933307115 69.723 > 27 55 Ga 0.81894571978933 0.13541364029816 0.32513066692885 69.723 > 28 56 Ga 0.81894571978933 0.63541364029816 0.32513066692885 69.723 > 28 *57 Ga 0.59207931029817 0.11590037892293 0.75928337866027 69.723 > 29 58 Ga 0.59207931029817 0.61590037892293 0.75928337866027 69.723 > 29 59 Ga 0.40792068970183 0.36590037892293 0.74071662133973 69.723 > 30 60 Ga 0.40792068970183 0.86590037892293 0.74071662133973 69.723 > 30 61 Ga 0.40792068970183 0.38409962107707 0.24071662133973 69.723 > 31 62 Ga 0.40792068970183 0.88409962107707 0.24071662133973 69.723 > 31 63 Ga 0.59207931029817 0.13409962107707 0.25928337866027 69.723 > 32 64 Ga 0.59207931029817 0.63409962107707 0.25928337866027 69.723 > 32 *65 Sb 0.97506303884061 0.01667302751488 0.82824253550726 121.760 > 33 66 Sb 0.97506303884061 0.51667302751488 0.82824253550726 121.760 > 33 67 Sb 0.02493696115938 0.26667302751488 0.67175746449274 121.760 > 34 68 Sb 0.02493696115938 0.76667302751488 0.67175746449274 121.760 > 34 69 Sb 0.02493696115938 0.48332697248512 0.17175746449274 121.760 > 35 70 Sb 0.02493696115938 0.98332697248512 0.17175746449274 121.760 > 35 71 Sb 0.97506303884061 0.23332697248512 0.32824253550726 121.760 > 36 72 Sb 0.97506303884061 0.73332697248512 0.32824253550726 121.760 > 36 *73 Sb 0.83633966504918 0.27645106737115 0.90206579749741 121.760 > 37 74 Sb 0.83633966504918 0.77645106737115 0.90206579749741 121.760 > 37 75 Sb 0.16366033495082 0.02645106737115 0.59793420250259 121.760 > 38 76 Sb 0.16366033495082 0.52645106737115 0.59793420250259 121.760 > 38 77 Sb 0.16366033495082 0.22354893262885 0.09793420250259 121.760 > 39 78 Sb 0.16366033495082 0.72354893262885 0.09793420250259 121.760 > 39 79 Sb 0.83633966504918 0.47354893262885 0.40206579749741 121.760 > 40 80 Sb 0.83633966504918 0.97354893262885 0.40206579749741 121.760 > 40 *81 Sb 0.67032266863470 0.03070951461324 0.88800073408981 121.760 > 41 82 Sb 0.67032266863470 0.53070951461324 0.88800073408981 121.760 > 41 83 Sb 0.32967733136530 0.28070951461324 0.61199926591019 121.760 > 42 84 Sb 0.32967733136530 0.78070951461324 0.61199926591019 121.760 > 42 85 Sb 0.32967733136530 0.46929048538676 0.11199926591019 121.760 > 43 86 Sb 0.32967733136530 0.96929048538676 0.11199926591019 121.760 > 43 87 Sb 0.67032266863470 0.21929048538676 0.38800073408981 121.760 > 44 88 Sb 0.67032266863470 0.71929048538676 0.38800073408981 121.760 > 44 *89 Sb 0.74911167754993 0.09103867590620 0.17939473775639 121.760 > 45 90 Sb 0.74911167754993 0.59103867590620 0.17939473775639 121.760 > 45 91 Sb 0.25088832245007 0.34103867590620 0.32060526224361 121.760 > 46 92 Sb 0.25088832245007 0.84103867590620 0.32060526224361 121.760 > 46 93 Sb 0.25088832245007 0.40896132409380 0.82060526224361 121.760 > 47 94 Sb 0.25088832245007 0.90896132409380 0.82060526224361 121.760 > 47 95 Sb 0.74911167754993 0.15896132409380 0.67939473775639 121.760 > 48 96 Sb 0.74911167754993 0.65896132409380 0.67939473775639 121.760 > 48 *97 Sb 0.52413668429684 0.26627563941866 0.83605043517115 121.760 > 49 98 Sb 0.52413668429684 0.76627563941866 0.83605043517115 121.760 > 49 99 Sb 0.47586331570316 0.01627563941866 0.66394956482885 121.760 > 50 100 Sb 0.47586331570316 0.51627563941866 0.66394956482885 121.760 > 50 101 Sb 0.47586331570316 0.23372436058134 0.16394956482885 121.760 > 51 102 Sb 0.47586331570316 0.73372436058134 0.16394956482885 121.760 > 51 103 Sb 0.52413668429684 0.48372436058134 0.33605043517115 121.760 > 52 104 Sb 0.52413668429684 0.98372436058134 0.33605043517115 121.760 > 52 *105 Sb 0.75196294332147 0.38963629381251 0.18411850073269 121.760 > 53 106 Sb 0.75196294332147 0.88963629381251 0.18411850073269 121.760 > 53 107 Sb 0.24803705667853 0.13963629381251 0.31588149926731 121.760 > 54 108 Sb 0.24803705667853 0.63963629381251 0.31588149926731 121.760 > 54 109 Sb 0.24803705667853 0.11036370618749 0.81588149926731 121.760 > 55 110 Sb 0.24803705667853 0.61036370618749 0.81588149926731 121.760 > 55 111 Sb 0.75196294332147 0.36036370618749 0.68411850073269 121.760 > 56 112 Sb 0.75196294332147 0.86036370618749 0.68411850073269 121.760 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.4701372 0.0000000 0.0861796 0.0000000 17.8792889 0.0000000 0.0862225 0.0000000 9.8264779 -------------------------- Born effective charges -------------------------- 1 K 0.9655771 -0.0147581 0.1249405 -0.0439617 0.8962127 -0.0115754 0.1844431 0.0405202 2.0931201 2 K 0.9655771 0.0147581 0.1249405 0.0439617 0.8962127 0.0115754 0.1844431 -0.0405202 2.0931201 3 K 0.9655771 -0.0147581 0.1249405 -0.0439617 0.8962127 -0.0115754 0.1844431 0.0405202 2.0931201 4 K 0.9655771 0.0147581 0.1249405 0.0439617 0.8962127 0.0115754 0.1844431 -0.0405202 2.0931201 5 K 0.9592546 0.0123414 -0.1140487 -0.0063493 0.9660741 -0.0444053 -0.2100689 0.0200891 2.1515984 6 K 0.9592546 -0.0123414 -0.1140487 0.0063493 0.9660741 0.0444053 -0.2100689 -0.0200891 2.1515984 7 K 0.9592546 0.0123414 -0.1140487 -0.0063493 0.9660741 -0.0444053 -0.2100689 0.0200891 2.1515984 8 K 0.9592546 -0.0123414 -0.1140487 0.0063493 0.9660741 0.0444053 -0.2100689 -0.0200891 2.1515984 9 K 1.3367907 0.0300038 0.1362107 -0.0623316 1.3341633 0.0157333 0.1840588 -0.0242394 1.3070338 10 K 1.3367907 -0.0300038 0.1362107 0.0623316 1.3341633 -0.0157333 0.1840588 0.0242394 1.3070338 11 K 1.3367907 0.0300038 0.1362107 -0.0623316 1.3341633 0.0157333 0.1840588 -0.0242394 1.3070338 12 K 1.3367907 -0.0300038 0.1362107 0.0623316 1.3341633 -0.0157333 0.1840588 0.0242394 1.3070338 13 K 1.2711403 0.0754999 -0.1761768 0.1746296 1.2196961 -0.0359794 -0.1346128 -0.0041357 1.3410396 14 K 1.2711403 -0.0754999 -0.1761768 -0.1746296 1.2196961 0.0359794 -0.1346128 0.0041357 1.3410396 15 K 1.2711403 0.0754999 -0.1761768 0.1746296 1.2196961 -0.0359794 -0.1346128 -0.0041357 1.3410396 16 K 1.2711403 -0.0754999 -0.1761768 -0.1746296 1.2196961 0.0359794 -0.1346128 0.0041357 1.3410396 17 Ga 2.5188024 0.2169163 -0.3477650 -0.4350382 1.9154870 0.7706639 0.0832202 0.0997935 0.6984763 18 Ga 2.5188024 -0.2169163 -0.3477650 0.4350382 1.9154870 -0.7706639 0.0832202 -0.0997935 0.6984763 19 Ga 2.5188024 0.2169163 -0.3477650 -0.4350382 1.9154870 0.7706639 0.0832202 0.0997935 0.6984763 20 Ga 2.5188024 -0.2169163 -0.3477650 0.4350382 1.9154870 -0.7706639 0.0832202 -0.0997935 0.6984763 21 Ga 2.3049012 0.0888813 -0.8612659 -0.6823850 1.8954380 -1.1199205 -0.2843215 -0.1608196 0.5024490 22 Ga 2.3049012 -0.0888813 -0.8612659 0.6823850 1.8954380 1.1199205 -0.2843215 0.1608196 0.5024490 23 Ga 2.3049012 0.0888813 -0.8612659 -0.6823850 1.8954380 -1.1199205 -0.2843215 -0.1608196 0.5024490 24 Ga 2.3049012 -0.0888813 -0.8612659 0.6823850 1.8954380 1.1199205 -0.2843215 0.1608196 0.5024490 25 Ga 2.4704240 -0.3212876 0.1325567 -0.1040561 1.9144300 -0.0914152 -0.0780559 -0.0998117 0.5294990 26 Ga 2.4704240 0.3212876 0.1325567 0.1040561 1.9144300 0.0914152 -0.0780559 0.0998117 0.5294990 27 Ga 2.4704240 -0.3212876 0.1325567 -0.1040561 1.9144300 -0.0914152 -0.0780559 -0.0998117 0.5294990 28 Ga 2.4704240 0.3212876 0.1325567 0.1040561 1.9144300 0.0914152 -0.0780559 0.0998117 0.5294990 29 Ga 2.4021462 0.2590375 0.7128246 0.0506185 1.8970223 0.4794026 0.3787249 0.0475188 0.4911821 30 Ga 2.4021462 -0.2590375 0.7128246 -0.0506185 1.8970223 -0.4794026 0.3787249 -0.0475188 0.4911821 31 Ga 2.4021462 0.2590375 0.7128246 0.0506185 1.8970223 0.4794026 0.3787249 0.0475188 0.4911821 32 Ga 2.4021462 -0.2590375 0.7128246 -0.0506185 1.8970223 -0.4794026 0.3787249 -0.0475188 0.4911821 33 Sb -2.3782346 0.3566788 -0.0513795 -0.2798224 -2.7735876 0.0005626 0.0420566 -0.0860688 -1.1290029 34 Sb -2.3782346 -0.3566788 -0.0513795 0.2798224 -2.7735876 -0.0005626 0.0420566 0.0860688 -1.1290029 35 Sb -2.3782346 0.3566788 -0.0513795 -0.2798224 -2.7735876 0.0005626 0.0420566 -0.0860688 -1.1290029 36 Sb -2.3782346 -0.3566788 -0.0513795 0.2798224 -2.7735876 -0.0005626 0.0420566 0.0860688 -1.1290029 37 Sb -2.9115357 -0.1881719 -0.0795442 0.4000786 -2.3767577 -0.1103953 -0.3558815 0.0533412 -1.8371260 38 Sb -2.9115357 0.1881719 -0.0795442 -0.4000786 -2.3767577 0.1103953 -0.3558815 -0.0533412 -1.8371260 39 Sb -2.9115357 -0.1881719 -0.0795442 0.4000786 -2.3767577 -0.1103953 -0.3558815 0.0533412 -1.8371260 40 Sb -2.9115357 0.1881719 -0.0795442 -0.4000786 -2.3767577 0.1103953 -0.3558815 -0.0533412 -1.8371260 41 Sb -2.7592517 0.1705301 0.1706335 -0.3340444 -2.6195121 0.3228028 0.1264814 0.1279851 -1.5874168 42 Sb -2.7592517 -0.1705301 0.1706335 0.3340444 -2.6195121 -0.3228028 0.1264814 -0.1279851 -1.5874168 43 Sb -2.7592517 0.1705301 0.1706335 -0.3340444 -2.6195121 0.3228028 0.1264814 0.1279851 -1.5874168 44 Sb -2.7592517 -0.1705301 0.1706335 0.3340444 -2.6195121 -0.3228028 0.1264814 -0.1279851 -1.5874168 45 Sb -1.5902698 -0.1522427 0.1624768 -0.0789905 -1.0563500 -0.0197053 0.0132933 0.0458656 -1.4633784 46 Sb -1.5902698 0.1522427 0.1624768 0.0789905 -1.0563500 0.0197053 0.0132933 -0.0458656 -1.4633784 47 Sb -1.5902698 -0.1522427 0.1624768 -0.0789905 -1.0563500 -0.0197053 0.0132933 0.0458656 -1.4633784 48 Sb -1.5902698 0.1522427 0.1624768 0.0789905 -1.0563500 0.0197053 0.0132933 -0.0458656 -1.4633784 49 Sb -2.5524747 -0.2986841 0.1325060 0.5636158 -2.3510934 -0.1717279 -0.0191940 -0.1227662 -1.3338768 50 Sb -2.5524747 0.2986841 0.1325060 -0.5636158 -2.3510934 0.1717279 -0.0191940 0.1227662 -1.3338768 51 Sb -2.5524747 -0.2986841 0.1325060 0.5636158 -2.3510934 -0.1717279 -0.0191940 -0.1227662 -1.3338768 52 Sb -2.5524747 0.2986841 0.1325060 -0.5636158 -2.3510934 0.1717279 -0.0191940 0.1227662 -1.3338768 53 Sb -2.0372700 -0.0311198 0.0580313 0.1672679 -0.8612228 0.2753958 0.0698563 -0.1458933 -1.7635973 54 Sb -2.0372700 0.0311198 0.0580313 -0.1672679 -0.8612228 -0.2753958 0.0698563 0.1458933 -1.7635973 55 Sb -2.0372700 -0.0311198 0.0580313 0.1672679 -0.8612228 0.2753958 0.0698563 -0.1458933 -1.7635973 56 Sb -2.0372700 0.0311198 0.0580313 -0.1672679 -0.8612228 -0.2753958 0.0698563 0.1458933 -1.7635973 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7182 Number of blocks in projector: 7182 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 233 eigenvectors found. (2) Block: 500 / 568 (2) 237 eigenvectors found. (2) Block: 568 / 568 (2) 63 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 551 eigenvectors found. (1) Complementary block size: 67 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. Tree of FC basis block matrices: - (7182, 7057), data: False |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (1568, 1541), data: False |-- (1568, 40), data: (1568, 67) @ (67, 40) |-- (568, 551), data: False |-- (568, 18), data: (568, 35) @ (35, 18) |-- (68, 63), data: True |-- (250, 237), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 1680 - Time: 1.860 Solver_block: 200 / 1680 - Time: 1.666 Solver_block: 300 / 1680 - Time: 1.666 Solver_block: 400 / 1680 - Time: 1.677 Solver_block: 500 / 1680 - Time: 1.673 Solver_block: 600 / 1680 - Time: 1.663 Solver_block: 700 / 1680 - Time: 1.671 Solver_block: 800 / 1680 - Time: 1.661 Solver_block: 900 / 1680 - Time: 1.665 Solver_block: 1000 / 1680 - Time: 1.668 Solver_block: 1100 / 1680 - Time: 1.669 Solver_block: 1200 / 1680 - Time: 1.675 Solver_block: 1300 / 1680 - Time: 1.668 Solver_block: 1400 / 1680 - Time: 1.665 Solver_block: 1500 / 1680 - Time: 1.667 Solver_block: 1600 / 1680 - Time: 1.673 Solver_block: 1680 / 1680 - Time: 1.369 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 29.166 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 7182 Number of blocks in projector: 7182 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 229 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 233 eigenvectors found. (2) Block: 500 / 568 (2) 237 eigenvectors found. (2) Block: 568 / 568 (2) 63 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 551 eigenvectors found. (1) Complementary block size: 67 (1) Compute compressed projector. (1) Use standard solver. (1) 40 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1568 Use submatrix version of eigh solver. (1) Block: 500 / 1568 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 54 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 1568 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 46 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1568 / 1568 (2) Block: 250 / 568 (2) 232 eigenvectors found. (2) Block: 500 / 568 (2) 238 eigenvectors found. (2) Block: 568 / 568 (2) 40 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 30 eigenvectors found. (1) 540 eigenvectors found. (1) Complementary block size: 80 (1) Compute compressed projector. (1) Use standard solver. (1) 52 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 826 Use submatrix version of eigh solver. (1) Block: 500 / 826 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 826 / 826 (1) 312 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. Tree of FC basis block matrices: - (7182, 7057), data: False |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (826, 812), data: False |-- (826, 14), data: (826, 28) @ (28, 14) |-- (326, 312), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True |-- (1568, 1541), data: False |-- (1568, 40), data: (1568, 67) @ (67, 40) |-- (568, 551), data: False |-- (568, 18), data: (568, 35) @ (35, 18) |-- (68, 63), data: True |-- (250, 237), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 21), data: (500, 44) @ (44, 21) |-- (250, 229), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (1568, 1540), data: False |-- (1568, 52), data: (1568, 80) @ (80, 52) |-- (568, 540), data: False |-- (568, 30), data: (568, 58) @ (58, 30) |-- (68, 40), data: True |-- (250, 238), data: True |-- (250, 232), data: True |-- (500, 476), data: False |-- (500, 22), data: (500, 46) @ (46, 22) |-- (250, 228), data: True |-- (250, 226), data: True |-- (500, 472), data: False |-- (500, 26), data: (500, 54) @ (54, 26) |-- (250, 224), data: True |-- (250, 222), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:27:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:27:33]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.781742112603085 0.000000000000000 0.000000000000000 b 0.000000000000000 7.138041889999999 0.000000000000000 c -0.126809654482327 0.000000000000000 16.588392732766998 Atomic positions (fractional): 1 K 0.14355609709548 0.02008538403231 0.99103743519851 39.098 2 K 0.85644390290452 0.52008538403231 0.50896256480149 39.098 3 K 0.85644390290452 0.97991461596769 0.00896256480149 39.098 4 K 0.14355609709548 0.47991461596769 0.49103743519851 39.098 5 K 0.65268918153947 0.46413004967868 0.02113413377240 39.098 6 K 0.34731081846053 0.96413004967868 0.47886586622760 39.098 7 K 0.34731081846053 0.53586995032132 0.97886586622760 39.098 8 K 0.65268918153947 0.03586995032132 0.52113413377240 39.098 9 K 0.92677656202110 0.47572265914963 0.11226127967484 39.098 10 K 0.07322343797890 0.97572265914963 0.38773872032516 39.098 11 K 0.07322343797890 0.52427734085037 0.88773872032516 39.098 12 K 0.92677656202110 0.02427734085037 0.61226127967484 39.098 13 K 0.44295308162569 0.03956019486630 0.89414486063572 39.098 14 K 0.55704691837431 0.53956019486631 0.60585513936428 39.098 15 K 0.55704691837431 0.96043980513369 0.10585513936428 39.098 16 K 0.44295308162569 0.46043980513369 0.39414486063572 39.098 17 Ga 0.68446829199371 0.71467948599292 0.83283056428912 69.723 18 Ga 0.31553170800629 0.21467948599292 0.66716943571088 69.723 19 Ga 0.31553170800629 0.28532051400708 0.16716943571088 69.723 20 Ga 0.68446829199371 0.78532051400708 0.33283056428912 69.723 21 Ga 0.09153170495012 0.21079797068818 0.73054587774522 69.723 22 Ga 0.90846829504988 0.71079797068818 0.76945412225478 69.723 23 Ga 0.90846829504988 0.78920202931182 0.26945412225478 69.723 24 Ga 0.09153170495012 0.28920202931182 0.23054587774522 69.723 25 Ga 0.81894571978933 0.22917271940367 0.82513066692885 69.723 26 Ga 0.18105428021067 0.72917271940367 0.67486933307115 69.723 27 Ga 0.18105428021067 0.77082728059633 0.17486933307115 69.723 28 Ga 0.81894571978933 0.27082728059633 0.32513066692885 69.723 29 Ga 0.59207931029817 0.23180075784586 0.75928337866027 69.723 30 Ga 0.40792068970183 0.73180075784586 0.74071662133973 69.723 31 Ga 0.40792068970183 0.76819924215414 0.24071662133973 69.723 32 Ga 0.59207931029817 0.26819924215414 0.25928337866027 69.723 33 Sb 0.97506303884061 0.03334605502977 0.82824253550726 121.760 34 Sb 0.02493696115938 0.53334605502977 0.67175746449274 121.760 35 Sb 0.02493696115938 0.96665394497023 0.17175746449274 121.760 36 Sb 0.97506303884061 0.46665394497023 0.32824253550726 121.760 37 Sb 0.83633966504918 0.55290213474230 0.90206579749741 121.760 38 Sb 0.16366033495082 0.05290213474230 0.59793420250259 121.760 39 Sb 0.16366033495082 0.44709786525770 0.09793420250259 121.760 40 Sb 0.83633966504918 0.94709786525770 0.40206579749741 121.760 41 Sb 0.67032266863470 0.06141902922647 0.88800073408981 121.760 42 Sb 0.32967733136530 0.56141902922647 0.61199926591019 121.760 43 Sb 0.32967733136530 0.93858097077353 0.11199926591019 121.760 44 Sb 0.67032266863470 0.43858097077353 0.38800073408981 121.760 45 Sb 0.74911167754993 0.18207735181241 0.17939473775639 121.760 46 Sb 0.25088832245007 0.68207735181241 0.32060526224361 121.760 47 Sb 0.25088832245007 0.81792264818759 0.82060526224361 121.760 48 Sb 0.74911167754993 0.31792264818759 0.67939473775639 121.760 49 Sb 0.52413668429684 0.53255127883731 0.83605043517115 121.760 50 Sb 0.47586331570316 0.03255127883731 0.66394956482885 121.760 51 Sb 0.47586331570316 0.46744872116269 0.16394956482885 121.760 52 Sb 0.52413668429684 0.96744872116269 0.33605043517115 121.760 53 Sb 0.75196294332147 0.77927258762501 0.18411850073269 121.760 54 Sb 0.24803705667853 0.27927258762501 0.31588149926731 121.760 55 Sb 0.24803705667853 0.22072741237499 0.81588149926731 121.760 56 Sb 0.75196294332147 0.72072741237499 0.68411850073269 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.781742112603085 0.000000000000000 0.000000000000000 b 0.000000000000000 14.276083779999999 0.000000000000000 c -0.126809654482327 0.000000000000000 16.588392732766998 Atomic positions (fractional): 1 K 0.14355609709548 0.01004269201616 0.99103743519851 39.098 > 1 2 K 0.14355609709548 0.51004269201616 0.99103743519851 39.098 > 1 3 K 0.85644390290452 0.26004269201616 0.50896256480149 39.098 > 3 4 K 0.85644390290452 0.76004269201616 0.50896256480149 39.098 > 3 5 K 0.85644390290452 0.48995730798384 0.00896256480149 39.098 > 5 6 K 0.85644390290452 0.98995730798384 0.00896256480149 39.098 > 5 7 K 0.14355609709548 0.23995730798384 0.49103743519851 39.098 > 7 8 K 0.14355609709548 0.73995730798384 0.49103743519851 39.098 > 7 9 K 0.65268918153947 0.23206502483934 0.02113413377240 39.098 > 9 10 K 0.65268918153947 0.73206502483934 0.02113413377240 39.098 > 9 11 K 0.34731081846053 0.48206502483934 0.47886586622760 39.098 > 11 12 K 0.34731081846053 0.98206502483934 0.47886586622760 39.098 > 11 13 K 0.34731081846053 0.26793497516066 0.97886586622760 39.098 > 13 14 K 0.34731081846053 0.76793497516066 0.97886586622760 39.098 > 13 15 K 0.65268918153947 0.01793497516066 0.52113413377240 39.098 > 15 16 K 0.65268918153947 0.51793497516066 0.52113413377240 39.098 > 15 17 K 0.92677656202110 0.23786132957482 0.11226127967484 39.098 > 17 18 K 0.92677656202110 0.73786132957482 0.11226127967484 39.098 > 17 19 K 0.07322343797890 0.48786132957482 0.38773872032516 39.098 > 19 20 K 0.07322343797890 0.98786132957482 0.38773872032516 39.098 > 19 21 K 0.07322343797890 0.26213867042518 0.88773872032516 39.098 > 21 22 K 0.07322343797890 0.76213867042518 0.88773872032516 39.098 > 21 23 K 0.92677656202110 0.01213867042518 0.61226127967484 39.098 > 23 24 K 0.92677656202110 0.51213867042518 0.61226127967484 39.098 > 23 25 K 0.44295308162569 0.01978009743315 0.89414486063572 39.098 > 25 26 K 0.44295308162569 0.51978009743315 0.89414486063572 39.098 > 25 27 K 0.55704691837431 0.26978009743315 0.60585513936428 39.098 > 27 28 K 0.55704691837431 0.76978009743315 0.60585513936428 39.098 > 27 29 K 0.55704691837431 0.48021990256685 0.10585513936428 39.098 > 29 30 K 0.55704691837431 0.98021990256685 0.10585513936428 39.098 > 29 31 K 0.44295308162569 0.23021990256685 0.39414486063572 39.098 > 31 32 K 0.44295308162569 0.73021990256685 0.39414486063572 39.098 > 31 33 Ga 0.68446829199371 0.35733974299646 0.83283056428912 69.723 > 33 34 Ga 0.68446829199371 0.85733974299646 0.83283056428912 69.723 > 33 35 Ga 0.31553170800629 0.10733974299646 0.66716943571088 69.723 > 35 36 Ga 0.31553170800629 0.60733974299646 0.66716943571088 69.723 > 35 37 Ga 0.31553170800629 0.14266025700354 0.16716943571088 69.723 > 37 38 Ga 0.31553170800629 0.64266025700354 0.16716943571088 69.723 > 37 39 Ga 0.68446829199371 0.39266025700354 0.33283056428912 69.723 > 39 40 Ga 0.68446829199371 0.89266025700354 0.33283056428912 69.723 > 39 41 Ga 0.09153170495012 0.10539898534409 0.73054587774522 69.723 > 41 42 Ga 0.09153170495012 0.60539898534409 0.73054587774522 69.723 > 41 43 Ga 0.90846829504988 0.35539898534409 0.76945412225478 69.723 > 43 44 Ga 0.90846829504988 0.85539898534409 0.76945412225478 69.723 > 43 45 Ga 0.90846829504988 0.39460101465591 0.26945412225478 69.723 > 45 46 Ga 0.90846829504988 0.89460101465591 0.26945412225478 69.723 > 45 47 Ga 0.09153170495012 0.14460101465591 0.23054587774522 69.723 > 47 48 Ga 0.09153170495012 0.64460101465591 0.23054587774522 69.723 > 47 49 Ga 0.81894571978933 0.11458635970184 0.82513066692885 69.723 > 49 50 Ga 0.81894571978933 0.61458635970184 0.82513066692885 69.723 > 49 51 Ga 0.18105428021067 0.36458635970184 0.67486933307115 69.723 > 51 52 Ga 0.18105428021067 0.86458635970184 0.67486933307115 69.723 > 51 53 Ga 0.18105428021067 0.38541364029816 0.17486933307115 69.723 > 53 54 Ga 0.18105428021067 0.88541364029816 0.17486933307115 69.723 > 53 55 Ga 0.81894571978933 0.13541364029816 0.32513066692885 69.723 > 55 56 Ga 0.81894571978933 0.63541364029816 0.32513066692885 69.723 > 55 57 Ga 0.59207931029817 0.11590037892293 0.75928337866027 69.723 > 57 58 Ga 0.59207931029817 0.61590037892293 0.75928337866027 69.723 > 57 59 Ga 0.40792068970183 0.36590037892293 0.74071662133973 69.723 > 59 60 Ga 0.40792068970183 0.86590037892293 0.74071662133973 69.723 > 59 61 Ga 0.40792068970183 0.38409962107707 0.24071662133973 69.723 > 61 62 Ga 0.40792068970183 0.88409962107707 0.24071662133973 69.723 > 61 63 Ga 0.59207931029817 0.13409962107707 0.25928337866027 69.723 > 63 64 Ga 0.59207931029817 0.63409962107707 0.25928337866027 69.723 > 63 65 Sb 0.97506303884061 0.01667302751488 0.82824253550726 121.760 > 65 66 Sb 0.97506303884061 0.51667302751488 0.82824253550726 121.760 > 65 67 Sb 0.02493696115938 0.26667302751488 0.67175746449274 121.760 > 67 68 Sb 0.02493696115938 0.76667302751488 0.67175746449274 121.760 > 67 69 Sb 0.02493696115938 0.48332697248512 0.17175746449274 121.760 > 69 70 Sb 0.02493696115938 0.98332697248512 0.17175746449274 121.760 > 69 71 Sb 0.97506303884061 0.23332697248512 0.32824253550726 121.760 > 71 72 Sb 0.97506303884061 0.73332697248512 0.32824253550726 121.760 > 71 73 Sb 0.83633966504918 0.27645106737115 0.90206579749741 121.760 > 73 74 Sb 0.83633966504918 0.77645106737115 0.90206579749741 121.760 > 73 75 Sb 0.16366033495082 0.02645106737115 0.59793420250259 121.760 > 75 76 Sb 0.16366033495082 0.52645106737115 0.59793420250259 121.760 > 75 77 Sb 0.16366033495082 0.22354893262885 0.09793420250259 121.760 > 77 78 Sb 0.16366033495082 0.72354893262885 0.09793420250259 121.760 > 77 79 Sb 0.83633966504918 0.47354893262885 0.40206579749741 121.760 > 79 80 Sb 0.83633966504918 0.97354893262885 0.40206579749741 121.760 > 79 81 Sb 0.67032266863470 0.03070951461324 0.88800073408981 121.760 > 81 82 Sb 0.67032266863470 0.53070951461324 0.88800073408981 121.760 > 81 83 Sb 0.32967733136530 0.28070951461324 0.61199926591019 121.760 > 83 84 Sb 0.32967733136530 0.78070951461324 0.61199926591019 121.760 > 83 85 Sb 0.32967733136530 0.46929048538676 0.11199926591019 121.760 > 85 86 Sb 0.32967733136530 0.96929048538676 0.11199926591019 121.760 > 85 87 Sb 0.67032266863470 0.21929048538676 0.38800073408981 121.760 > 87 88 Sb 0.67032266863470 0.71929048538676 0.38800073408981 121.760 > 87 89 Sb 0.74911167754993 0.09103867590620 0.17939473775639 121.760 > 89 90 Sb 0.74911167754993 0.59103867590620 0.17939473775639 121.760 > 89 91 Sb 0.25088832245007 0.34103867590620 0.32060526224361 121.760 > 91 92 Sb 0.25088832245007 0.84103867590620 0.32060526224361 121.760 > 91 93 Sb 0.25088832245007 0.40896132409380 0.82060526224361 121.760 > 93 94 Sb 0.25088832245007 0.90896132409380 0.82060526224361 121.760 > 93 95 Sb 0.74911167754993 0.15896132409380 0.67939473775639 121.760 > 95 96 Sb 0.74911167754993 0.65896132409380 0.67939473775639 121.760 > 95 97 Sb 0.52413668429684 0.26627563941866 0.83605043517115 121.760 > 97 98 Sb 0.52413668429684 0.76627563941866 0.83605043517115 121.760 > 97 99 Sb 0.47586331570316 0.01627563941866 0.66394956482885 121.760 > 99 100 Sb 0.47586331570316 0.51627563941866 0.66394956482885 121.760 > 99 101 Sb 0.47586331570316 0.23372436058134 0.16394956482885 121.760 > 101 102 Sb 0.47586331570316 0.73372436058134 0.16394956482885 121.760 > 101 103 Sb 0.52413668429684 0.48372436058134 0.33605043517115 121.760 > 103 104 Sb 0.52413668429684 0.98372436058134 0.33605043517115 121.760 > 103 105 Sb 0.75196294332147 0.38963629381251 0.18411850073269 121.760 > 105 106 Sb 0.75196294332147 0.88963629381251 0.18411850073269 121.760 > 105 107 Sb 0.24803705667853 0.13963629381251 0.31588149926731 121.760 > 107 108 Sb 0.24803705667853 0.63963629381251 0.31588149926731 121.760 > 107 109 Sb 0.24803705667853 0.11036370618749 0.81588149926731 121.760 > 109 110 Sb 0.24803705667853 0.61036370618749 0.81588149926731 121.760 > 109 111 Sb 0.75196294332147 0.36036370618749 0.68411850073269 121.760 > 111 112 Sb 0.75196294332147 0.86036370618749 0.68411850073269 121.760 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 16.4701372 0.0000000 0.0861796 0.0000000 17.8792889 0.0000000 0.0862225 0.0000000 9.8264779 -------------------------- Born effective charges -------------------------- 1 K 0.9655771 -0.0147581 0.1249405 -0.0439617 0.8962127 -0.0115754 0.1844431 0.0405202 2.0931201 2 K 0.9655771 0.0147581 0.1249405 0.0439617 0.8962127 0.0115754 0.1844431 -0.0405202 2.0931201 3 K 0.9655771 -0.0147581 0.1249405 -0.0439617 0.8962127 -0.0115754 0.1844431 0.0405202 2.0931201 4 K 0.9655771 0.0147581 0.1249405 0.0439617 0.8962127 0.0115754 0.1844431 -0.0405202 2.0931201 5 K 0.9592546 0.0123414 -0.1140487 -0.0063493 0.9660741 -0.0444053 -0.2100689 0.0200891 2.1515984 6 K 0.9592546 -0.0123414 -0.1140487 0.0063493 0.9660741 0.0444053 -0.2100689 -0.0200891 2.1515984 7 K 0.9592546 0.0123414 -0.1140487 -0.0063493 0.9660741 -0.0444053 -0.2100689 0.0200891 2.1515984 8 K 0.9592546 -0.0123414 -0.1140487 0.0063493 0.9660741 0.0444053 -0.2100689 -0.0200891 2.1515984 9 K 1.3367907 0.0300038 0.1362107 -0.0623316 1.3341633 0.0157333 0.1840588 -0.0242394 1.3070338 10 K 1.3367907 -0.0300038 0.1362107 0.0623316 1.3341633 -0.0157333 0.1840588 0.0242394 1.3070338 11 K 1.3367907 0.0300038 0.1362107 -0.0623316 1.3341633 0.0157333 0.1840588 -0.0242394 1.3070338 12 K 1.3367907 -0.0300038 0.1362107 0.0623316 1.3341633 -0.0157333 0.1840588 0.0242394 1.3070338 13 K 1.2711403 0.0754999 -0.1761768 0.1746296 1.2196961 -0.0359794 -0.1346128 -0.0041357 1.3410396 14 K 1.2711403 -0.0754999 -0.1761768 -0.1746296 1.2196961 0.0359794 -0.1346128 0.0041357 1.3410396 15 K 1.2711403 0.0754999 -0.1761768 0.1746296 1.2196961 -0.0359794 -0.1346128 -0.0041357 1.3410396 16 K 1.2711403 -0.0754999 -0.1761768 -0.1746296 1.2196961 0.0359794 -0.1346128 0.0041357 1.3410396 17 Ga 2.5188024 0.2169163 -0.3477650 -0.4350382 1.9154870 0.7706639 0.0832202 0.0997935 0.6984763 18 Ga 2.5188024 -0.2169163 -0.3477650 0.4350382 1.9154870 -0.7706639 0.0832202 -0.0997935 0.6984763 19 Ga 2.5188024 0.2169163 -0.3477650 -0.4350382 1.9154870 0.7706639 0.0832202 0.0997935 0.6984763 20 Ga 2.5188024 -0.2169163 -0.3477650 0.4350382 1.9154870 -0.7706639 0.0832202 -0.0997935 0.6984763 21 Ga 2.3049012 0.0888813 -0.8612659 -0.6823850 1.8954380 -1.1199205 -0.2843215 -0.1608196 0.5024490 22 Ga 2.3049012 -0.0888813 -0.8612659 0.6823850 1.8954380 1.1199205 -0.2843215 0.1608196 0.5024490 23 Ga 2.3049012 0.0888813 -0.8612659 -0.6823850 1.8954380 -1.1199205 -0.2843215 -0.1608196 0.5024490 24 Ga 2.3049012 -0.0888813 -0.8612659 0.6823850 1.8954380 1.1199205 -0.2843215 0.1608196 0.5024490 25 Ga 2.4704240 -0.3212876 0.1325567 -0.1040561 1.9144300 -0.0914152 -0.0780559 -0.0998117 0.5294990 26 Ga 2.4704240 0.3212876 0.1325567 0.1040561 1.9144300 0.0914152 -0.0780559 0.0998117 0.5294990 27 Ga 2.4704240 -0.3212876 0.1325567 -0.1040561 1.9144300 -0.0914152 -0.0780559 -0.0998117 0.5294990 28 Ga 2.4704240 0.3212876 0.1325567 0.1040561 1.9144300 0.0914152 -0.0780559 0.0998117 0.5294990 29 Ga 2.4021462 0.2590375 0.7128246 0.0506185 1.8970223 0.4794026 0.3787249 0.0475188 0.4911821 30 Ga 2.4021462 -0.2590375 0.7128246 -0.0506185 1.8970223 -0.4794026 0.3787249 -0.0475188 0.4911821 31 Ga 2.4021462 0.2590375 0.7128246 0.0506185 1.8970223 0.4794026 0.3787249 0.0475188 0.4911821 32 Ga 2.4021462 -0.2590375 0.7128246 -0.0506185 1.8970223 -0.4794026 0.3787249 -0.0475188 0.4911821 33 Sb -2.3782346 0.3566788 -0.0513795 -0.2798224 -2.7735876 0.0005626 0.0420566 -0.0860688 -1.1290029 34 Sb -2.3782346 -0.3566788 -0.0513795 0.2798224 -2.7735876 -0.0005626 0.0420566 0.0860688 -1.1290029 35 Sb -2.3782346 0.3566788 -0.0513795 -0.2798224 -2.7735876 0.0005626 0.0420566 -0.0860688 -1.1290029 36 Sb -2.3782346 -0.3566788 -0.0513795 0.2798224 -2.7735876 -0.0005626 0.0420566 0.0860688 -1.1290029 37 Sb -2.9115357 -0.1881719 -0.0795442 0.4000786 -2.3767577 -0.1103953 -0.3558815 0.0533412 -1.8371260 38 Sb -2.9115357 0.1881719 -0.0795442 -0.4000786 -2.3767577 0.1103953 -0.3558815 -0.0533412 -1.8371260 39 Sb -2.9115357 -0.1881719 -0.0795442 0.4000786 -2.3767577 -0.1103953 -0.3558815 0.0533412 -1.8371260 40 Sb -2.9115357 0.1881719 -0.0795442 -0.4000786 -2.3767577 0.1103953 -0.3558815 -0.0533412 -1.8371260 41 Sb -2.7592517 0.1705301 0.1706335 -0.3340444 -2.6195121 0.3228028 0.1264814 0.1279851 -1.5874168 42 Sb -2.7592517 -0.1705301 0.1706335 0.3340444 -2.6195121 -0.3228028 0.1264814 -0.1279851 -1.5874168 43 Sb -2.7592517 0.1705301 0.1706335 -0.3340444 -2.6195121 0.3228028 0.1264814 0.1279851 -1.5874168 44 Sb -2.7592517 -0.1705301 0.1706335 0.3340444 -2.6195121 -0.3228028 0.1264814 -0.1279851 -1.5874168 45 Sb -1.5902698 -0.1522427 0.1624768 -0.0789905 -1.0563500 -0.0197053 0.0132933 0.0458656 -1.4633784 46 Sb -1.5902698 0.1522427 0.1624768 0.0789905 -1.0563500 0.0197053 0.0132933 -0.0458656 -1.4633784 47 Sb -1.5902698 -0.1522427 0.1624768 -0.0789905 -1.0563500 -0.0197053 0.0132933 0.0458656 -1.4633784 48 Sb -1.5902698 0.1522427 0.1624768 0.0789905 -1.0563500 0.0197053 0.0132933 -0.0458656 -1.4633784 49 Sb -2.5524747 -0.2986841 0.1325060 0.5636158 -2.3510934 -0.1717279 -0.0191940 -0.1227662 -1.3338768 50 Sb -2.5524747 0.2986841 0.1325060 -0.5636158 -2.3510934 0.1717279 -0.0191940 0.1227662 -1.3338768 51 Sb -2.5524747 -0.2986841 0.1325060 0.5636158 -2.3510934 -0.1717279 -0.0191940 -0.1227662 -1.3338768 52 Sb -2.5524747 0.2986841 0.1325060 -0.5636158 -2.3510934 0.1717279 -0.0191940 0.1227662 -1.3338768 53 Sb -2.0372700 -0.0311198 0.0580313 0.1672679 -0.8612228 0.2753958 0.0698563 -0.1458933 -1.7635973 54 Sb -2.0372700 0.0311198 0.0580313 -0.1672679 -0.8612228 -0.2753958 0.0698563 0.1458933 -1.7635973 55 Sb -2.0372700 -0.0311198 0.0580313 0.1672679 -0.8612228 0.2753958 0.0698563 -0.1458933 -1.7635973 56 Sb -2.0372700 0.0311198 0.0580313 -0.1672679 -0.8612228 -0.2753958 0.0698563 0.1458933 -1.7635973 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0001 0.0000 0.0100] [ 0.0001 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:28:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:28:25]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.781742112603085 0.000000000000000 0.000000000000000 b 0.000000000000000 7.138041889999999 0.000000000000000 c -0.126809654482327 0.000000000000000 16.588392732766998 Atomic positions (fractional): 1 K 0.14355609709548 0.02008538403231 0.99103743519851 39.098 2 K 0.85644390290452 0.52008538403231 0.50896256480149 39.098 3 K 0.85644390290452 0.97991461596769 0.00896256480149 39.098 4 K 0.14355609709548 0.47991461596769 0.49103743519851 39.098 5 K 0.65268918153947 0.46413004967868 0.02113413377240 39.098 6 K 0.34731081846053 0.96413004967868 0.47886586622760 39.098 7 K 0.34731081846053 0.53586995032132 0.97886586622760 39.098 8 K 0.65268918153947 0.03586995032132 0.52113413377240 39.098 9 K 0.92677656202110 0.47572265914963 0.11226127967484 39.098 10 K 0.07322343797890 0.97572265914963 0.38773872032516 39.098 11 K 0.07322343797890 0.52427734085037 0.88773872032516 39.098 12 K 0.92677656202110 0.02427734085037 0.61226127967484 39.098 13 K 0.44295308162569 0.03956019486630 0.89414486063572 39.098 14 K 0.55704691837431 0.53956019486631 0.60585513936428 39.098 15 K 0.55704691837431 0.96043980513369 0.10585513936428 39.098 16 K 0.44295308162569 0.46043980513369 0.39414486063572 39.098 17 Ga 0.68446829199371 0.71467948599292 0.83283056428912 69.723 18 Ga 0.31553170800629 0.21467948599292 0.66716943571088 69.723 19 Ga 0.31553170800629 0.28532051400708 0.16716943571088 69.723 20 Ga 0.68446829199371 0.78532051400708 0.33283056428912 69.723 21 Ga 0.09153170495012 0.21079797068818 0.73054587774522 69.723 22 Ga 0.90846829504988 0.71079797068818 0.76945412225478 69.723 23 Ga 0.90846829504988 0.78920202931182 0.26945412225478 69.723 24 Ga 0.09153170495012 0.28920202931182 0.23054587774522 69.723 25 Ga 0.81894571978933 0.22917271940367 0.82513066692885 69.723 26 Ga 0.18105428021067 0.72917271940367 0.67486933307115 69.723 27 Ga 0.18105428021067 0.77082728059633 0.17486933307115 69.723 28 Ga 0.81894571978933 0.27082728059633 0.32513066692885 69.723 29 Ga 0.59207931029817 0.23180075784586 0.75928337866027 69.723 30 Ga 0.40792068970183 0.73180075784586 0.74071662133973 69.723 31 Ga 0.40792068970183 0.76819924215414 0.24071662133973 69.723 32 Ga 0.59207931029817 0.26819924215414 0.25928337866027 69.723 33 Sb 0.97506303884061 0.03334605502977 0.82824253550726 121.760 34 Sb 0.02493696115938 0.53334605502977 0.67175746449274 121.760 35 Sb 0.02493696115938 0.96665394497023 0.17175746449274 121.760 36 Sb 0.97506303884061 0.46665394497023 0.32824253550726 121.760 37 Sb 0.83633966504918 0.55290213474230 0.90206579749741 121.760 38 Sb 0.16366033495082 0.05290213474230 0.59793420250259 121.760 39 Sb 0.16366033495082 0.44709786525770 0.09793420250259 121.760 40 Sb 0.83633966504918 0.94709786525770 0.40206579749741 121.760 41 Sb 0.67032266863470 0.06141902922647 0.88800073408981 121.760 42 Sb 0.32967733136530 0.56141902922647 0.61199926591019 121.760 43 Sb 0.32967733136530 0.93858097077353 0.11199926591019 121.760 44 Sb 0.67032266863470 0.43858097077353 0.38800073408981 121.760 45 Sb 0.74911167754993 0.18207735181241 0.17939473775639 121.760 46 Sb 0.25088832245007 0.68207735181241 0.32060526224361 121.760 47 Sb 0.25088832245007 0.81792264818759 0.82060526224361 121.760 48 Sb 0.74911167754993 0.31792264818759 0.67939473775639 121.760 49 Sb 0.52413668429684 0.53255127883731 0.83605043517115 121.760 50 Sb 0.47586331570316 0.03255127883731 0.66394956482885 121.760 51 Sb 0.47586331570316 0.46744872116269 0.16394956482885 121.760 52 Sb 0.52413668429684 0.96744872116269 0.33605043517115 121.760 53 Sb 0.75196294332147 0.77927258762501 0.18411850073269 121.760 54 Sb 0.24803705667853 0.27927258762501 0.31588149926731 121.760 55 Sb 0.24803705667853 0.22072741237499 0.81588149926731 121.760 56 Sb 0.75196294332147 0.72072741237499 0.68411850073269 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.781742112603085 0.000000000000000 0.000000000000000 b 0.000000000000000 14.276083779999999 0.000000000000000 c -0.126809654482327 0.000000000000000 16.588392732766998 Atomic positions (fractional): 1 K 0.14355609709548 0.01004269201616 0.99103743519851 39.098 > 1 2 K 0.14355609709548 0.51004269201616 0.99103743519851 39.098 > 1 3 K 0.85644390290452 0.26004269201616 0.50896256480149 39.098 > 3 4 K 0.85644390290452 0.76004269201616 0.50896256480149 39.098 > 3 5 K 0.85644390290452 0.48995730798384 0.00896256480149 39.098 > 5 6 K 0.85644390290452 0.98995730798384 0.00896256480149 39.098 > 5 7 K 0.14355609709548 0.23995730798384 0.49103743519851 39.098 > 7 8 K 0.14355609709548 0.73995730798384 0.49103743519851 39.098 > 7 9 K 0.65268918153947 0.23206502483934 0.02113413377240 39.098 > 9 10 K 0.65268918153947 0.73206502483934 0.02113413377240 39.098 > 9 11 K 0.34731081846053 0.48206502483934 0.47886586622760 39.098 > 11 12 K 0.34731081846053 0.98206502483934 0.47886586622760 39.098 > 11 13 K 0.34731081846053 0.26793497516066 0.97886586622760 39.098 > 13 14 K 0.34731081846053 0.76793497516066 0.97886586622760 39.098 > 13 15 K 0.65268918153947 0.01793497516066 0.52113413377240 39.098 > 15 16 K 0.65268918153947 0.51793497516066 0.52113413377240 39.098 > 15 17 K 0.92677656202110 0.23786132957482 0.11226127967484 39.098 > 17 18 K 0.92677656202110 0.73786132957482 0.11226127967484 39.098 > 17 19 K 0.07322343797890 0.48786132957482 0.38773872032516 39.098 > 19 20 K 0.07322343797890 0.98786132957482 0.38773872032516 39.098 > 19 21 K 0.07322343797890 0.26213867042518 0.88773872032516 39.098 > 21 22 K 0.07322343797890 0.76213867042518 0.88773872032516 39.098 > 21 23 K 0.92677656202110 0.01213867042518 0.61226127967484 39.098 > 23 24 K 0.92677656202110 0.51213867042518 0.61226127967484 39.098 > 23 25 K 0.44295308162569 0.01978009743315 0.89414486063572 39.098 > 25 26 K 0.44295308162569 0.51978009743315 0.89414486063572 39.098 > 25 27 K 0.55704691837431 0.26978009743315 0.60585513936428 39.098 > 27 28 K 0.55704691837431 0.76978009743315 0.60585513936428 39.098 > 27 29 K 0.55704691837431 0.48021990256685 0.10585513936428 39.098 > 29 30 K 0.55704691837431 0.98021990256685 0.10585513936428 39.098 > 29 31 K 0.44295308162569 0.23021990256685 0.39414486063572 39.098 > 31 32 K 0.44295308162569 0.73021990256685 0.39414486063572 39.098 > 31 33 Ga 0.68446829199371 0.35733974299646 0.83283056428912 69.723 > 33 34 Ga 0.68446829199371 0.85733974299646 0.83283056428912 69.723 > 33 35 Ga 0.31553170800629 0.10733974299646 0.66716943571088 69.723 > 35 36 Ga 0.31553170800629 0.60733974299646 0.66716943571088 69.723 > 35 37 Ga 0.31553170800629 0.14266025700354 0.16716943571088 69.723 > 37 38 Ga 0.31553170800629 0.64266025700354 0.16716943571088 69.723 > 37 39 Ga 0.68446829199371 0.39266025700354 0.33283056428912 69.723 > 39 40 Ga 0.68446829199371 0.89266025700354 0.33283056428912 69.723 > 39 41 Ga 0.09153170495012 0.10539898534409 0.73054587774522 69.723 > 41 42 Ga 0.09153170495012 0.60539898534409 0.73054587774522 69.723 > 41 43 Ga 0.90846829504988 0.35539898534409 0.76945412225478 69.723 > 43 44 Ga 0.90846829504988 0.85539898534409 0.76945412225478 69.723 > 43 45 Ga 0.90846829504988 0.39460101465591 0.26945412225478 69.723 > 45 46 Ga 0.90846829504988 0.89460101465591 0.26945412225478 69.723 > 45 47 Ga 0.09153170495012 0.14460101465591 0.23054587774522 69.723 > 47 48 Ga 0.09153170495012 0.64460101465591 0.23054587774522 69.723 > 47 49 Ga 0.81894571978933 0.11458635970184 0.82513066692885 69.723 > 49 50 Ga 0.81894571978933 0.61458635970184 0.82513066692885 69.723 > 49 51 Ga 0.18105428021067 0.36458635970184 0.67486933307115 69.723 > 51 52 Ga 0.18105428021067 0.86458635970184 0.67486933307115 69.723 > 51 53 Ga 0.18105428021067 0.38541364029816 0.17486933307115 69.723 > 53 54 Ga 0.18105428021067 0.88541364029816 0.17486933307115 69.723 > 53 55 Ga 0.81894571978933 0.13541364029816 0.32513066692885 69.723 > 55 56 Ga 0.81894571978933 0.63541364029816 0.32513066692885 69.723 > 55 57 Ga 0.59207931029817 0.11590037892293 0.75928337866027 69.723 > 57 58 Ga 0.59207931029817 0.61590037892293 0.75928337866027 69.723 > 57 59 Ga 0.40792068970183 0.36590037892293 0.74071662133973 69.723 > 59 60 Ga 0.40792068970183 0.86590037892293 0.74071662133973 69.723 > 59 61 Ga 0.40792068970183 0.38409962107707 0.24071662133973 69.723 > 61 62 Ga 0.40792068970183 0.88409962107707 0.24071662133973 69.723 > 61 63 Ga 0.59207931029817 0.13409962107707 0.25928337866027 69.723 > 63 64 Ga 0.59207931029817 0.63409962107707 0.25928337866027 69.723 > 63 65 Sb 0.97506303884061 0.01667302751488 0.82824253550726 121.760 > 65 66 Sb 0.97506303884061 0.51667302751488 0.82824253550726 121.760 > 65 67 Sb 0.02493696115938 0.26667302751488 0.67175746449274 121.760 > 67 68 Sb 0.02493696115938 0.76667302751488 0.67175746449274 121.760 > 67 69 Sb 0.02493696115938 0.48332697248512 0.17175746449274 121.760 > 69 70 Sb 0.02493696115938 0.98332697248512 0.17175746449274 121.760 > 69 71 Sb 0.97506303884061 0.23332697248512 0.32824253550726 121.760 > 71 72 Sb 0.97506303884061 0.73332697248512 0.32824253550726 121.760 > 71 73 Sb 0.83633966504918 0.27645106737115 0.90206579749741 121.760 > 73 74 Sb 0.83633966504918 0.77645106737115 0.90206579749741 121.760 > 73 75 Sb 0.16366033495082 0.02645106737115 0.59793420250259 121.760 > 75 76 Sb 0.16366033495082 0.52645106737115 0.59793420250259 121.760 > 75 77 Sb 0.16366033495082 0.22354893262885 0.09793420250259 121.760 > 77 78 Sb 0.16366033495082 0.72354893262885 0.09793420250259 121.760 > 77 79 Sb 0.83633966504918 0.47354893262885 0.40206579749741 121.760 > 79 80 Sb 0.83633966504918 0.97354893262885 0.40206579749741 121.760 > 79 81 Sb 0.67032266863470 0.03070951461324 0.88800073408981 121.760 > 81 82 Sb 0.67032266863470 0.53070951461324 0.88800073408981 121.760 > 81 83 Sb 0.32967733136530 0.28070951461324 0.61199926591019 121.760 > 83 84 Sb 0.32967733136530 0.78070951461324 0.61199926591019 121.760 > 83 85 Sb 0.32967733136530 0.46929048538676 0.11199926591019 121.760 > 85 86 Sb 0.32967733136530 0.96929048538676 0.11199926591019 121.760 > 85 87 Sb 0.67032266863470 0.21929048538676 0.38800073408981 121.760 > 87 88 Sb 0.67032266863470 0.71929048538676 0.38800073408981 121.760 > 87 89 Sb 0.74911167754993 0.09103867590620 0.17939473775639 121.760 > 89 90 Sb 0.74911167754993 0.59103867590620 0.17939473775639 121.760 > 89 91 Sb 0.25088832245007 0.34103867590620 0.32060526224361 121.760 > 91 92 Sb 0.25088832245007 0.84103867590620 0.32060526224361 121.760 > 91 93 Sb 0.25088832245007 0.40896132409380 0.82060526224361 121.760 > 93 94 Sb 0.25088832245007 0.90896132409380 0.82060526224361 121.760 > 93 95 Sb 0.74911167754993 0.15896132409380 0.67939473775639 121.760 > 95 96 Sb 0.74911167754993 0.65896132409380 0.67939473775639 121.760 > 95 97 Sb 0.52413668429684 0.26627563941866 0.83605043517115 121.760 > 97 98 Sb 0.52413668429684 0.76627563941866 0.83605043517115 121.760 > 97 99 Sb 0.47586331570316 0.01627563941866 0.66394956482885 121.760 > 99 100 Sb 0.47586331570316 0.51627563941866 0.66394956482885 121.760 > 99 101 Sb 0.47586331570316 0.23372436058134 0.16394956482885 121.760 > 101 102 Sb 0.47586331570316 0.73372436058134 0.16394956482885 121.760 > 101 103 Sb 0.52413668429684 0.48372436058134 0.33605043517115 121.760 > 103 104 Sb 0.52413668429684 0.98372436058134 0.33605043517115 121.760 > 103 105 Sb 0.75196294332147 0.38963629381251 0.18411850073269 121.760 > 105 106 Sb 0.75196294332147 0.88963629381251 0.18411850073269 121.760 > 105 107 Sb 0.24803705667853 0.13963629381251 0.31588149926731 121.760 > 107 108 Sb 0.24803705667853 0.63963629381251 0.31588149926731 121.760 > 107 109 Sb 0.24803705667853 0.11036370618749 0.81588149926731 121.760 > 109 110 Sb 0.24803705667853 0.61036370618749 0.81588149926731 121.760 > 109 111 Sb 0.75196294332147 0.36036370618749 0.68411850073269 121.760 > 111 112 Sb 0.75196294332147 0.86036370618749 0.68411850073269 121.760 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 16.4701372 0.0000000 0.0861796 0.0000000 17.8792889 0.0000000 0.0862225 0.0000000 9.8264779 -------------------------- Born effective charges -------------------------- 1 K 0.9655771 -0.0147581 0.1249405 -0.0439617 0.8962127 -0.0115754 0.1844431 0.0405202 2.0931201 2 K 0.9655771 0.0147581 0.1249405 0.0439617 0.8962127 0.0115754 0.1844431 -0.0405202 2.0931201 3 K 0.9655771 -0.0147581 0.1249405 -0.0439617 0.8962127 -0.0115754 0.1844431 0.0405202 2.0931201 4 K 0.9655771 0.0147581 0.1249405 0.0439617 0.8962127 0.0115754 0.1844431 -0.0405202 2.0931201 5 K 0.9592546 0.0123414 -0.1140487 -0.0063493 0.9660741 -0.0444053 -0.2100689 0.0200891 2.1515984 6 K 0.9592546 -0.0123414 -0.1140487 0.0063493 0.9660741 0.0444053 -0.2100689 -0.0200891 2.1515984 7 K 0.9592546 0.0123414 -0.1140487 -0.0063493 0.9660741 -0.0444053 -0.2100689 0.0200891 2.1515984 8 K 0.9592546 -0.0123414 -0.1140487 0.0063493 0.9660741 0.0444053 -0.2100689 -0.0200891 2.1515984 9 K 1.3367907 0.0300038 0.1362107 -0.0623316 1.3341633 0.0157333 0.1840588 -0.0242394 1.3070338 10 K 1.3367907 -0.0300038 0.1362107 0.0623316 1.3341633 -0.0157333 0.1840588 0.0242394 1.3070338 11 K 1.3367907 0.0300038 0.1362107 -0.0623316 1.3341633 0.0157333 0.1840588 -0.0242394 1.3070338 12 K 1.3367907 -0.0300038 0.1362107 0.0623316 1.3341633 -0.0157333 0.1840588 0.0242394 1.3070338 13 K 1.2711403 0.0754999 -0.1761768 0.1746296 1.2196961 -0.0359794 -0.1346128 -0.0041357 1.3410396 14 K 1.2711403 -0.0754999 -0.1761768 -0.1746296 1.2196961 0.0359794 -0.1346128 0.0041357 1.3410396 15 K 1.2711403 0.0754999 -0.1761768 0.1746296 1.2196961 -0.0359794 -0.1346128 -0.0041357 1.3410396 16 K 1.2711403 -0.0754999 -0.1761768 -0.1746296 1.2196961 0.0359794 -0.1346128 0.0041357 1.3410396 17 Ga 2.5188024 0.2169163 -0.3477650 -0.4350382 1.9154870 0.7706639 0.0832202 0.0997935 0.6984763 18 Ga 2.5188024 -0.2169163 -0.3477650 0.4350382 1.9154870 -0.7706639 0.0832202 -0.0997935 0.6984763 19 Ga 2.5188024 0.2169163 -0.3477650 -0.4350382 1.9154870 0.7706639 0.0832202 0.0997935 0.6984763 20 Ga 2.5188024 -0.2169163 -0.3477650 0.4350382 1.9154870 -0.7706639 0.0832202 -0.0997935 0.6984763 21 Ga 2.3049012 0.0888813 -0.8612659 -0.6823850 1.8954380 -1.1199205 -0.2843215 -0.1608196 0.5024490 22 Ga 2.3049012 -0.0888813 -0.8612659 0.6823850 1.8954380 1.1199205 -0.2843215 0.1608196 0.5024490 23 Ga 2.3049012 0.0888813 -0.8612659 -0.6823850 1.8954380 -1.1199205 -0.2843215 -0.1608196 0.5024490 24 Ga 2.3049012 -0.0888813 -0.8612659 0.6823850 1.8954380 1.1199205 -0.2843215 0.1608196 0.5024490 25 Ga 2.4704240 -0.3212876 0.1325567 -0.1040561 1.9144300 -0.0914152 -0.0780559 -0.0998117 0.5294990 26 Ga 2.4704240 0.3212876 0.1325567 0.1040561 1.9144300 0.0914152 -0.0780559 0.0998117 0.5294990 27 Ga 2.4704240 -0.3212876 0.1325567 -0.1040561 1.9144300 -0.0914152 -0.0780559 -0.0998117 0.5294990 28 Ga 2.4704240 0.3212876 0.1325567 0.1040561 1.9144300 0.0914152 -0.0780559 0.0998117 0.5294990 29 Ga 2.4021462 0.2590375 0.7128246 0.0506185 1.8970223 0.4794026 0.3787249 0.0475188 0.4911821 30 Ga 2.4021462 -0.2590375 0.7128246 -0.0506185 1.8970223 -0.4794026 0.3787249 -0.0475188 0.4911821 31 Ga 2.4021462 0.2590375 0.7128246 0.0506185 1.8970223 0.4794026 0.3787249 0.0475188 0.4911821 32 Ga 2.4021462 -0.2590375 0.7128246 -0.0506185 1.8970223 -0.4794026 0.3787249 -0.0475188 0.4911821 33 Sb -2.3782346 0.3566788 -0.0513795 -0.2798224 -2.7735876 0.0005626 0.0420566 -0.0860688 -1.1290029 34 Sb -2.3782346 -0.3566788 -0.0513795 0.2798224 -2.7735876 -0.0005626 0.0420566 0.0860688 -1.1290029 35 Sb -2.3782346 0.3566788 -0.0513795 -0.2798224 -2.7735876 0.0005626 0.0420566 -0.0860688 -1.1290029 36 Sb -2.3782346 -0.3566788 -0.0513795 0.2798224 -2.7735876 -0.0005626 0.0420566 0.0860688 -1.1290029 37 Sb -2.9115357 -0.1881719 -0.0795442 0.4000786 -2.3767577 -0.1103953 -0.3558815 0.0533412 -1.8371260 38 Sb -2.9115357 0.1881719 -0.0795442 -0.4000786 -2.3767577 0.1103953 -0.3558815 -0.0533412 -1.8371260 39 Sb -2.9115357 -0.1881719 -0.0795442 0.4000786 -2.3767577 -0.1103953 -0.3558815 0.0533412 -1.8371260 40 Sb -2.9115357 0.1881719 -0.0795442 -0.4000786 -2.3767577 0.1103953 -0.3558815 -0.0533412 -1.8371260 41 Sb -2.7592517 0.1705301 0.1706335 -0.3340444 -2.6195121 0.3228028 0.1264814 0.1279851 -1.5874168 42 Sb -2.7592517 -0.1705301 0.1706335 0.3340444 -2.6195121 -0.3228028 0.1264814 -0.1279851 -1.5874168 43 Sb -2.7592517 0.1705301 0.1706335 -0.3340444 -2.6195121 0.3228028 0.1264814 0.1279851 -1.5874168 44 Sb -2.7592517 -0.1705301 0.1706335 0.3340444 -2.6195121 -0.3228028 0.1264814 -0.1279851 -1.5874168 45 Sb -1.5902698 -0.1522427 0.1624768 -0.0789905 -1.0563500 -0.0197053 0.0132933 0.0458656 -1.4633784 46 Sb -1.5902698 0.1522427 0.1624768 0.0789905 -1.0563500 0.0197053 0.0132933 -0.0458656 -1.4633784 47 Sb -1.5902698 -0.1522427 0.1624768 -0.0789905 -1.0563500 -0.0197053 0.0132933 0.0458656 -1.4633784 48 Sb -1.5902698 0.1522427 0.1624768 0.0789905 -1.0563500 0.0197053 0.0132933 -0.0458656 -1.4633784 49 Sb -2.5524747 -0.2986841 0.1325060 0.5636158 -2.3510934 -0.1717279 -0.0191940 -0.1227662 -1.3338768 50 Sb -2.5524747 0.2986841 0.1325060 -0.5636158 -2.3510934 0.1717279 -0.0191940 0.1227662 -1.3338768 51 Sb -2.5524747 -0.2986841 0.1325060 0.5636158 -2.3510934 -0.1717279 -0.0191940 -0.1227662 -1.3338768 52 Sb -2.5524747 0.2986841 0.1325060 -0.5636158 -2.3510934 0.1717279 -0.0191940 0.1227662 -1.3338768 53 Sb -2.0372700 -0.0311198 0.0580313 0.1672679 -0.8612228 0.2753958 0.0698563 -0.1458933 -1.7635973 54 Sb -2.0372700 0.0311198 0.0580313 -0.1672679 -0.8612228 -0.2753958 0.0698563 0.1458933 -1.7635973 55 Sb -2.0372700 -0.0311198 0.0580313 0.1672679 -0.8612228 0.2753958 0.0698563 -0.1458933 -1.7635973 56 Sb -2.0372700 0.0311198 0.0580313 -0.1672679 -0.8612228 -0.2753958 0.0698563 0.1458933 -1.7635973 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 7 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.34, Number of G-points: 309, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/20) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.608 ( 0.000 0.000 0.000) 0.000 0.813 ( 0.000 0.000 0.000) 0.000 1.004 ( 0.000 0.000 0.000) 0.000 1.098 ( 0.000 0.000 0.000) 0.000 1.146 ( 0.000 0.000 0.000) 0.000 1.181 ( 0.000 0.000 0.000) 0.000 1.256 ( 0.000 0.000 0.000) 0.000 1.272 ( 0.000 0.000 0.000) 0.000 1.277 ( 0.000 0.000 0.000) 0.000 1.277 ( 0.000 0.000 0.000) 0.000 1.311 ( 0.000 0.000 0.000) 0.000 1.355 ( 0.000 0.000 0.000) 0.000 1.387 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.535 ( 0.000 0.000 0.000) 0.000 1.543 ( 0.000 0.000 0.000) 0.000 1.554 ( 0.000 0.000 0.000) 0.000 1.588 ( 0.000 0.000 0.000) 0.000 1.588 ( 0.000 0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.635 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.782 ( 0.000 0.000 0.000) 0.000 1.846 ( 0.000 0.000 0.000) 0.000 1.875 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 1.973 ( 0.000 0.000 0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 2.074 ( 0.000 0.000 0.000) 0.000 2.093 ( 0.000 0.000 0.000) 0.000 2.102 ( 0.000 0.000 0.000) 0.000 2.104 ( 0.000 0.000 0.000) 0.000 2.126 ( 0.000 0.000 0.000) 0.000 2.138 ( 0.000 0.000 0.000) 0.000 2.163 ( 0.000 0.000 0.000) 0.000 2.173 ( 0.000 0.000 0.000) 0.000 2.233 ( 0.000 0.000 0.000) 0.000 2.263 ( 0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.413 ( 0.000 0.000 0.000) 0.000 2.449 ( 0.000 0.000 0.000) 0.000 2.458 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.484 ( 0.000 0.000 0.000) 0.000 2.486 ( 0.000 0.000 0.000) 0.000 2.518 ( 0.000 0.000 0.000) 0.000 2.560 ( 0.000 0.000 0.000) 0.000 2.607 ( 0.000 0.000 0.000) 0.000 2.610 ( 0.000 0.000 0.000) 0.000 2.618 ( 0.000 0.000 0.000) 0.000 2.664 ( 0.000 0.000 0.000) 0.000 2.665 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 0.000) 0.000 2.755 ( 0.000 0.000 0.000) 0.000 2.757 ( 0.000 0.000 0.000) 0.000 2.771 ( 0.000 0.000 0.000) 0.000 2.797 ( 0.000 0.000 0.000) 0.000 2.811 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 2.887 ( 0.000 0.000 0.000) 0.000 2.918 ( 0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 2.939 ( 0.000 0.000 0.000) 0.000 2.961 ( 0.000 0.000 0.000) 0.000 3.053 ( 0.000 0.000 0.000) 0.000 3.060 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.119 ( 0.000 0.000 0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.178 ( 0.000 0.000 0.000) 0.000 3.241 ( 0.000 0.000 0.000) 0.000 3.267 ( 0.000 0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.389 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.403 ( 0.000 0.000 0.000) 0.000 3.407 ( 0.000 0.000 0.000) 0.000 3.459 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.620 ( 0.000 0.000 0.000) 0.000 3.623 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.682 ( 0.000 0.000 0.000) 0.000 3.688 ( 0.000 0.000 0.000) 0.000 3.744 ( 0.000 0.000 0.000) 0.000 3.767 ( 0.000 0.000 0.000) 0.000 3.775 ( 0.000 0.000 0.000) 0.000 3.781 ( 0.000 0.000 0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 3.846 ( 0.000 0.000 0.000) 0.000 3.878 ( 0.000 0.000 0.000) 0.000 3.889 ( 0.000 0.000 0.000) 0.000 3.988 ( 0.000 0.000 0.000) 0.000 4.083 ( 0.000 0.000 0.000) 0.000 4.091 ( 0.000 0.000 0.000) 0.000 4.137 ( 0.000 0.000 0.000) 0.000 4.176 ( 0.000 0.000 0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 4.411 ( 0.000 0.000 0.000) 0.000 4.464 ( 0.000 0.000 0.000) 0.000 4.687 ( 0.000 0.000 0.000) 0.000 4.727 ( 0.000 0.000 0.000) 0.000 4.755 ( 0.000 0.000 0.000) 0.000 4.769 ( 0.000 0.000 0.000) 0.000 4.796 ( 0.000 0.000 0.000) 0.000 4.800 ( 0.000 0.000 0.000) 0.000 4.811 ( 0.000 0.000 0.000) 0.000 4.868 ( 0.000 0.000 0.000) 0.000 4.996 ( 0.000 0.000 0.000) 0.000 5.021 ( 0.000 0.000 0.000) 0.000 5.068 ( 0.000 0.000 0.000) 0.000 5.116 ( 0.000 0.000 0.000) 0.000 5.159 ( 0.000 0.000 0.000) 0.000 5.164 ( 0.000 0.000 0.000) 0.000 5.232 ( 0.000 0.000 0.000) 0.000 5.241 ( 0.000 0.000 0.000) 0.000 5.247 ( 0.000 0.000 0.000) 0.000 5.260 ( 0.000 0.000 0.000) 0.000 5.285 ( 0.000 0.000 0.000) 0.000 5.286 ( 0.000 0.000 0.000) 0.000 5.303 ( 0.000 0.000 0.000) 0.000 5.319 ( 0.000 0.000 0.000) 0.000 5.420 ( 0.000 0.000 0.000) 0.000 5.432 ( 0.000 0.000 0.000) 0.000 5.522 ( 0.000 0.000 0.000) 0.000 5.527 ( 0.000 0.000 0.000) 0.000 5.615 ( 0.000 0.000 0.000) 0.000 5.617 ( 0.000 0.000 0.000) 0.000 5.671 ( 0.000 0.000 0.000) 0.000 5.674 ( 0.000 0.000 0.000) 0.000 5.681 ( 0.000 0.000 0.000) 0.000 5.690 ( 0.000 0.000 0.000) 0.000 5.740 ( 0.000 0.000 0.000) 0.000 5.748 ( 0.000 0.000 0.000) 0.000 5.767 ( 0.000 0.000 0.000) 0.000 5.776 ( 0.000 0.000 0.000) 0.000 5.781 ( 0.000 0.000 0.000) 0.000 5.783 ( 0.000 0.000 0.000) 0.000 5.821 ( 0.000 0.000 0.000) 0.000 5.846 ( 0.000 0.000 0.000) 0.000 5.858 ( 0.000 0.000 0.000) 0.000 5.865 ( 0.000 0.000 0.000) 0.000 5.867 ( 0.000 0.000 0.000) 0.000 5.876 ( 0.000 0.000 0.000) 0.000 5.935 ( 0.000 0.000 0.000) 0.000 5.988 ( 0.000 0.000 0.000) 0.000 6.063 ( 0.000 0.000 0.000) 0.000 6.134 ( 0.000 0.000 0.000) 0.000 6.140 ( 0.000 0.000 0.000) 0.000 6.172 ( 0.000 0.000 0.000) 0.000 6.197 ( 0.000 0.000 0.000) 0.000 6.257 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/20) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 17.866 0.000 -0.683) 17.879 0.426 ( 18.971 0.000 -0.930) 18.994 0.689 ( 21.006 0.000 1.097) 21.035 0.782 ( -13.122 0.000 0.612) 13.136 0.790 ( 14.643 0.000 1.341) 14.704 0.867 ( -11.790 0.000 -0.536) 11.802 0.923 ( 3.155 0.000 -4.073) 5.152 0.995 ( 0.691 0.000 4.941) 4.989 1.032 ( -12.825 0.000 -0.918) 12.857 1.110 ( -5.896 0.000 -2.837) 6.544 1.249 ( -10.485 0.000 1.348) 10.572 1.272 ( -2.887 0.000 -0.725) 2.976 1.326 ( -10.883 0.000 -1.018) 10.930 1.369 ( 2.372 0.000 1.289) 2.700 1.392 ( -2.818 0.000 0.307) 2.835 1.418 ( 11.197 0.000 -1.460) 11.292 1.475 ( 2.473 0.000 2.408) 3.452 1.491 ( 4.753 0.000 0.101) 4.754 1.561 ( 4.151 0.000 1.171) 4.313 1.566 ( 3.878 0.000 -0.995) 4.004 1.611 ( 8.110 0.000 -1.770) 8.301 1.625 ( 3.327 0.000 0.126) 3.329 1.663 ( -0.019 0.000 1.800) 1.800 1.677 ( -1.879 0.000 -1.194) 2.226 1.707 ( -5.859 0.000 -0.519) 5.882 1.709 ( 4.790 0.000 0.158) 4.793 1.789 ( -0.078 0.000 -1.141) 1.144 1.802 ( -1.618 0.000 -0.344) 1.655 1.829 ( 0.714 0.000 1.366) 1.541 1.879 ( -1.659 0.000 -2.312) 2.846 1.893 ( -0.253 0.000 1.394) 1.417 1.921 ( -1.591 0.000 -0.665) 1.724 1.931 ( -0.889 0.000 2.863) 2.998 1.944 ( -8.492 0.000 -0.676) 8.519 2.002 ( -1.629 0.000 -1.479) 2.200 2.007 ( -0.536 0.000 -1.713) 1.795 2.059 ( 6.550 0.000 1.656) 6.756 2.077 ( -0.893 0.000 -2.321) 2.487 2.087 ( 0.286 0.000 1.251) 1.283 2.115 ( -0.286 0.000 0.832) 0.879 2.152 ( 3.124 0.000 2.170) 3.804 2.183 ( 1.356 0.000 2.482) 2.828 2.209 ( 1.693 0.000 0.429) 1.746 2.211 ( 4.154 0.000 0.109) 4.155 2.227 ( 1.918 0.000 3.173) 3.708 2.255 ( -5.279 0.000 0.277) 5.286 2.286 ( 1.488 0.000 -0.851) 1.714 2.325 ( -2.848 0.000 -3.085) 4.198 2.347 ( -2.303 0.000 -1.881) 2.973 2.347 ( -4.563 0.000 -5.007) 6.774 2.395 ( -0.775 0.000 0.080) 0.779 2.398 ( -0.626 0.000 0.945) 1.133 2.416 ( -3.121 0.000 1.015) 3.282 2.449 ( 0.231 0.000 -0.272) 0.357 2.452 ( -1.075 0.000 -0.263) 1.106 2.489 ( 0.513 0.000 0.123) 0.528 2.535 ( -2.404 0.000 1.272) 2.720 2.552 ( -1.958 0.000 1.085) 2.238 2.587 ( 1.753 0.000 3.096) 3.558 2.594 ( -1.227 0.000 0.518) 1.332 2.597 ( -3.401 0.000 0.693) 3.471 2.663 ( -4.764 0.000 -2.194) 5.245 2.680 ( 1.951 0.000 0.883) 2.142 2.703 ( 1.192 0.000 0.121) 1.198 2.708 ( -1.318 0.000 -4.058) 4.267 2.729 ( -0.460 0.000 1.185) 1.271 2.735 ( -0.005 0.000 -0.327) 0.327 2.794 ( -1.339 0.000 1.594) 2.082 2.821 ( 0.902 0.000 -0.182) 0.920 2.848 ( 1.174 0.000 0.307) 1.213 2.893 ( -3.738 0.000 1.197) 3.925 2.894 ( 1.505 0.000 -0.199) 1.518 2.918 ( 2.166 0.000 -0.649) 2.261 2.956 ( -0.059 0.000 -2.932) 2.932 2.980 ( 0.542 0.000 -3.087) 3.134 2.985 ( -0.704 0.000 1.366) 1.537 3.041 ( 0.235 0.000 -1.891) 1.905 3.042 ( -3.184 0.000 2.728) 4.193 3.043 ( 1.661 0.000 -2.657) 3.133 3.112 ( 1.697 0.000 -1.256) 2.111 3.145 ( 0.006 0.000 0.185) 0.185 3.176 ( -0.175 0.000 -2.705) 2.710 3.179 ( 2.323 0.000 -0.181) 2.330 3.213 ( 3.185 0.000 2.131) 3.832 3.224 ( -0.596 0.000 2.133) 2.214 3.260 ( -3.821 0.000 3.906) 5.464 3.300 ( -3.472 0.000 1.759) 3.892 3.331 ( -1.357 0.000 -1.033) 1.705 3.354 ( 0.836 0.000 -1.324) 1.566 3.425 ( 6.018 0.000 -2.271) 6.432 3.429 ( -0.336 0.000 -0.265) 0.428 3.444 ( 4.348 0.000 1.185) 4.506 3.537 ( 1.927 0.000 3.560) 4.048 3.585 ( -3.480 0.000 -0.916) 3.599 3.592 ( 4.050 0.000 0.942) 4.159 3.617 ( -7.223 0.000 0.502) 7.241 3.640 ( -0.135 0.000 1.427) 1.433 3.644 ( 2.221 0.000 -0.032) 2.221 3.681 ( 0.648 0.000 1.563) 1.692 3.724 ( 2.355 0.000 0.903) 2.522 3.754 ( -1.424 0.000 -1.331) 1.949 3.755 ( 1.714 0.000 -0.436) 1.768 3.786 ( 0.523 0.000 1.473) 1.563 3.801 ( -0.836 0.000 1.907) 2.082 3.870 ( 4.975 0.000 -1.379) 5.163 3.878 ( 6.392 0.000 -3.628) 7.350 3.927 ( 1.660 0.000 -3.444) 3.824 3.934 ( -0.620 0.000 -4.240) 4.285 3.976 ( 0.203 0.000 0.771) 0.798 4.025 ( -4.996 0.000 1.654) 5.263 4.056 ( -2.763 0.000 0.022) 2.763 4.085 ( -5.709 0.000 2.357) 6.177 4.159 ( 2.226 0.000 1.592) 2.736 4.231 ( 2.186 0.000 -1.169) 2.479 4.385 ( -2.043 0.000 0.718) 2.166 4.433 ( -2.158 0.000 -0.462) 2.207 4.693 ( 0.388 0.000 -0.010) 0.388 4.720 ( -0.388 0.000 0.227) 0.449 4.752 ( -0.368 0.000 -0.132) 0.391 4.766 ( -0.201 0.000 -0.153) 0.253 4.796 ( 0.026 0.000 0.029) 0.039 4.803 ( 0.150 0.000 0.388) 0.416 4.843 ( 0.934 0.000 -0.076) 0.937 4.867 ( -0.109 0.000 -0.175) 0.206 4.988 ( -0.599 0.000 0.181) 0.626 5.018 ( -0.119 0.000 -0.049) 0.129 5.093 ( 1.626 0.000 -0.220) 1.641 5.125 ( 0.460 0.000 0.387) 0.601 5.170 ( 0.484 0.000 0.213) 0.529 5.173 ( 1.198 0.000 -0.315) 1.239 5.202 ( -2.161 0.000 -0.049) 2.161 5.228 ( -1.845 0.000 -0.013) 1.845 5.248 ( -0.051 0.000 -0.053) 0.073 5.251 ( 1.415 0.000 0.115) 1.420 5.290 ( -0.695 0.000 -0.245) 0.736 5.294 ( -0.525 0.000 0.096) 0.533 5.337 ( 1.031 0.000 -0.054) 1.033 5.369 ( 2.025 0.000 0.395) 2.063 5.407 ( -1.004 0.000 -0.243) 1.033 5.414 ( -0.788 0.000 0.098) 0.795 5.564 ( 2.140 0.000 -0.164) 2.146 5.597 ( -0.741 0.000 0.023) 0.741 5.611 ( -0.268 0.000 0.261) 0.374 5.656 ( 0.924 0.000 -0.185) 0.942 5.662 ( -0.290 0.000 0.021) 0.291 5.671 ( -0.241 0.000 0.005) 0.241 5.695 ( 0.580 0.000 0.025) 0.581 5.717 ( 0.365 0.000 -0.186) 0.409 5.735 ( -0.245 0.000 -0.071) 0.255 5.752 ( -0.394 0.000 0.119) 0.412 5.764 ( -0.445 0.000 -0.247) 0.509 5.776 ( 0.117 0.000 0.167) 0.204 5.794 ( 0.454 0.000 0.036) 0.455 5.798 ( -0.345 0.000 -0.110) 0.362 5.829 ( 0.582 0.000 0.347) 0.677 5.852 ( -0.364 0.000 -0.294) 0.468 5.863 ( 0.871 0.000 -0.015) 0.871 5.898 ( 0.320 0.000 0.408) 0.519 5.900 ( 1.295 0.000 -0.782) 1.513 5.933 ( 0.321 0.000 -0.149) 0.354 5.935 ( -1.012 0.000 1.778) 2.046 5.991 ( 0.085 0.000 -0.099) 0.130 6.070 ( 0.363 0.000 -0.212) 0.420 6.139 ( 0.326 0.000 0.057) 0.331 6.155 ( 0.552 0.000 0.611) 0.823 6.181 ( 0.975 0.000 -0.177) 0.990 6.185 ( -1.632 0.000 -2.076) 2.640 6.226 ( -2.229 0.000 0.372) 2.260 ======================= Grid point 3 (3/20) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( 0.000 12.925 0.000) 12.925 0.343 ( 0.000 16.583 0.000) 16.583 0.565 ( 0.000 24.828 0.000) 24.828 0.734 ( 0.000 9.850 0.000) 9.850 0.856 ( 0.000 3.823 0.000) 3.823 0.965 ( 0.000 -2.216 0.000) 2.216 1.007 ( 0.000 -6.966 0.000) 6.966 1.138 ( 0.000 1.716 0.000) 1.716 1.203 ( 0.000 -0.041 0.000) 0.041 1.214 ( 0.000 -1.622 0.000) 1.622 1.246 ( 0.000 -1.052 0.000) 1.052 1.265 ( 0.000 1.369 0.000) 1.369 1.267 ( 0.000 -0.500 0.000) 0.500 1.360 ( 0.000 2.946 0.000) 2.946 1.363 ( 0.000 -1.897 0.000) 1.897 1.374 ( 0.000 -0.620 0.000) 0.620 1.443 ( 0.000 0.835 0.000) 0.835 1.475 ( 0.000 -0.430 0.000) 0.430 1.495 ( 0.000 -3.684 0.000) 3.684 1.542 ( 0.000 0.618 0.000) 0.618 1.561 ( 0.000 1.322 0.000) 1.322 1.581 ( 0.000 -1.078 0.000) 1.078 1.592 ( 0.000 2.193 0.000) 2.193 1.629 ( 0.000 -1.089 0.000) 1.089 1.695 ( 0.000 1.635 0.000) 1.635 1.750 ( 0.000 -1.416 0.000) 1.416 1.784 ( 0.000 -1.378 0.000) 1.378 1.821 ( 0.000 -0.936 0.000) 0.936 1.852 ( 0.000 0.457 0.000) 0.457 1.903 ( 0.000 -4.874 0.000) 4.874 1.913 ( 0.000 0.370 0.000) 0.370 1.941 ( 0.000 -0.596 0.000) 0.596 1.960 ( 0.000 -0.319 0.000) 0.319 1.989 ( 0.000 2.725 0.000) 2.725 2.013 ( 0.000 4.890 0.000) 4.890 2.031 ( 0.000 -0.621 0.000) 0.621 2.070 ( 0.000 -0.152 0.000) 0.152 2.077 ( 0.000 2.698 0.000) 2.698 2.096 ( 0.000 0.835 0.000) 0.835 2.110 ( 0.000 -1.695 0.000) 1.695 2.129 ( 0.000 -2.085 0.000) 2.085 2.180 ( 0.000 -0.211 0.000) 0.211 2.188 ( 0.000 2.639 0.000) 2.639 2.196 ( 0.000 -0.947 0.000) 0.947 2.252 ( 0.000 3.939 0.000) 3.939 2.275 ( 0.000 1.457 0.000) 1.457 2.316 ( 0.000 0.696 0.000) 0.696 2.317 ( 0.000 -5.486 0.000) 5.486 2.354 ( 0.000 -2.121 0.000) 2.121 2.368 ( 0.000 -2.202 0.000) 2.202 2.374 ( 0.000 -2.485 0.000) 2.485 2.421 ( 0.000 -0.649 0.000) 0.649 2.450 ( 0.000 -2.490 0.000) 2.490 2.474 ( 0.000 -2.697 0.000) 2.697 2.494 ( 0.000 -1.560 0.000) 1.560 2.511 ( 0.000 2.804 0.000) 2.804 2.514 ( 0.000 -2.018 0.000) 2.018 2.535 ( 0.000 -0.212 0.000) 0.212 2.595 ( 0.000 -2.893 0.000) 2.893 2.613 ( 0.000 2.951 0.000) 2.951 2.628 ( 0.000 -0.420 0.000) 0.420 2.649 ( 0.000 2.569 0.000) 2.569 2.696 ( 0.000 -1.165 0.000) 1.165 2.710 ( 0.000 -0.069 0.000) 0.069 2.741 ( 0.000 -2.719 0.000) 2.719 2.758 ( 0.000 -3.656 0.000) 3.656 2.762 ( 0.000 -2.784 0.000) 2.784 2.788 ( 0.000 1.358 0.000) 1.358 2.803 ( 0.000 1.218 0.000) 1.218 2.821 ( 0.000 2.563 0.000) 2.563 2.870 ( 0.000 -1.909 0.000) 1.909 2.898 ( 0.000 -3.088 0.000) 3.088 2.903 ( 0.000 -3.039 0.000) 3.039 2.924 ( 0.000 -3.850 0.000) 3.850 2.944 ( 0.000 0.760 0.000) 0.760 2.975 ( 0.000 2.082 0.000) 2.082 3.012 ( 0.000 -2.832 0.000) 2.832 3.023 ( 0.000 -3.691 0.000) 3.691 3.062 ( 0.000 -2.388 0.000) 2.388 3.067 ( 0.000 1.489 0.000) 1.489 3.100 ( 0.000 -1.896 0.000) 1.896 3.129 ( 0.000 -0.516 0.000) 0.516 3.158 ( 0.000 -1.919 0.000) 1.919 3.179 ( 0.000 1.077 0.000) 1.077 3.232 ( 0.000 -0.703 0.000) 0.703 3.291 ( 0.000 2.001 0.000) 2.001 3.331 ( 0.000 2.092 0.000) 2.092 3.372 ( 0.000 -1.545 0.000) 1.545 3.380 ( 0.000 -2.156 0.000) 2.156 3.403 ( 0.000 0.210 0.000) 0.210 3.422 ( 0.000 1.411 0.000) 1.411 3.459 ( 0.000 0.156 0.000) 0.156 3.493 ( 0.000 0.256 0.000) 0.256 3.512 ( 0.000 0.384 0.000) 0.384 3.595 ( 0.000 -0.565 0.000) 0.565 3.605 ( 0.000 -0.955 0.000) 0.955 3.646 ( 0.000 -0.343 0.000) 0.343 3.653 ( 0.000 1.059 0.000) 1.059 3.676 ( 0.000 0.532 0.000) 0.532 3.699 ( 0.000 0.250 0.000) 0.250 3.710 ( 0.000 -1.347 0.000) 1.347 3.769 ( 0.000 0.007 0.000) 0.007 3.792 ( 0.000 1.245 0.000) 1.245 3.792 ( 0.000 1.394 0.000) 1.394 3.795 ( 0.000 -1.356 0.000) 1.356 3.866 ( 0.000 -1.128 0.000) 1.128 3.878 ( 0.000 2.081 0.000) 2.081 3.894 ( 0.000 0.199 0.000) 0.199 4.001 ( 0.000 1.147 0.000) 1.147 4.076 ( 0.000 -0.647 0.000) 0.647 4.087 ( 0.000 -1.952 0.000) 1.952 4.129 ( 0.000 -0.715 0.000) 0.715 4.156 ( 0.000 0.475 0.000) 0.475 4.204 ( 0.000 0.746 0.000) 0.746 4.398 ( 0.000 -1.120 0.000) 1.120 4.444 ( 0.000 -1.825 0.000) 1.825 4.680 ( 0.000 -0.532 0.000) 0.532 4.720 ( 0.000 -0.609 0.000) 0.609 4.750 ( 0.000 -0.617 0.000) 0.617 4.771 ( 0.000 0.130 0.000) 0.130 4.802 ( 0.000 0.458 0.000) 0.458 4.805 ( 0.000 0.079 0.000) 0.079 4.807 ( 0.000 -0.307 0.000) 0.307 4.856 ( 0.000 -1.278 0.000) 1.278 4.999 ( 0.000 0.307 0.000) 0.307 5.022 ( 0.000 0.386 0.000) 0.386 5.101 ( 0.000 2.811 0.000) 2.811 5.138 ( 0.000 1.907 0.000) 1.907 5.154 ( 0.000 -0.508 0.000) 0.508 5.160 ( 0.000 -0.558 0.000) 0.558 5.215 ( 0.000 -1.337 0.000) 1.337 5.227 ( 0.000 -1.633 0.000) 1.633 5.230 ( 0.000 -0.751 0.000) 0.751 5.244 ( 0.000 -0.611 0.000) 0.611 5.303 ( 0.000 -0.009 0.000) 0.009 5.313 ( 0.000 1.727 0.000) 1.727 5.320 ( 0.000 0.122 0.000) 0.122 5.326 ( 0.000 2.223 0.000) 2.223 5.427 ( 0.000 0.503 0.000) 0.503 5.475 ( 0.000 -0.717 0.000) 0.717 5.528 ( 0.000 0.812 0.000) 0.812 5.537 ( 0.000 1.080 0.000) 1.080 5.614 ( 0.000 -0.543 0.000) 0.543 5.641 ( 0.000 0.008 0.000) 0.008 5.680 ( 0.000 0.041 0.000) 0.041 5.682 ( 0.000 0.022 0.000) 0.022 5.688 ( 0.000 -0.068 0.000) 0.068 5.692 ( 0.000 -0.035 0.000) 0.035 5.751 ( 0.000 0.790 0.000) 0.790 5.765 ( 0.000 1.356 0.000) 1.356 5.768 ( 0.000 0.106 0.000) 0.106 5.778 ( 0.000 -0.003 0.000) 0.003 5.780 ( 0.000 0.483 0.000) 0.483 5.795 ( 0.000 0.504 0.000) 0.504 5.828 ( 0.000 0.550 0.000) 0.550 5.851 ( 0.000 -0.449 0.000) 0.449 5.879 ( 0.000 2.549 0.000) 2.549 5.881 ( 0.000 2.122 0.000) 2.122 5.903 ( 0.000 2.538 0.000) 2.538 5.907 ( 0.000 0.580 0.000) 0.580 5.948 ( 0.000 0.504 0.000) 0.504 5.981 ( 0.000 -0.479 0.000) 0.479 6.072 ( 0.000 0.829 0.000) 0.829 6.132 ( 0.000 -0.930 0.000) 0.930 6.138 ( 0.000 0.397 0.000) 0.397 6.166 ( 0.000 -2.766 0.000) 2.766 6.219 ( 0.000 -3.345 0.000) 3.345 6.231 ( 0.000 -1.601 0.000) 1.601 ======================= Grid point 4 (4/20) ======================= q-point: ( 0.33 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 15.975 7.281 0.162) 17.557 0.551 ( 11.950 11.117 0.067) 16.322 0.785 ( 5.243 5.365 0.062) 7.502 0.802 ( -3.919 5.422 -0.118) 6.691 0.882 ( -7.627 5.429 0.875) 9.402 0.893 ( 1.531 1.788 -1.911) 3.033 0.963 ( 5.950 1.765 1.439) 6.371 0.979 ( 4.188 4.934 1.321) 6.605 1.035 ( -7.738 0.527 1.290) 7.863 1.071 ( -3.805 -0.680 -4.069) 5.612 1.251 ( -9.392 -0.350 0.641) 9.420 1.286 ( -0.461 -0.060 -1.694) 1.757 1.344 ( -1.259 0.122 0.656) 1.425 1.381 ( -3.476 -0.019 -0.074) 3.477 1.397 ( 2.982 0.821 0.008) 3.093 1.442 ( 2.743 0.522 0.272) 2.805 1.453 ( -2.687 -1.340 0.173) 3.008 1.497 ( 5.248 -0.953 1.595) 5.567 1.546 ( 6.752 -0.751 -0.018) 6.794 1.573 ( 1.494 -0.508 -0.567) 1.676 1.593 ( 1.723 -1.372 -1.296) 2.556 1.607 ( 4.981 -2.198 -0.343) 5.455 1.657 ( 2.578 0.893 -0.748) 2.829 1.672 ( 0.653 1.892 0.610) 2.093 1.680 ( 3.713 0.324 2.319) 4.390 1.754 ( -2.491 0.571 -0.544) 2.613 1.775 ( -0.847 -0.481 -1.084) 1.457 1.824 ( -0.705 1.006 0.260) 1.255 1.850 ( -2.847 -1.649 1.802) 3.752 1.866 ( -1.131 1.520 0.028) 1.895 1.884 ( 0.808 0.324 0.263) 0.909 1.918 ( 0.103 0.456 -0.748) 0.882 1.931 ( -0.676 -0.583 0.383) 0.971 1.954 ( -6.387 -0.113 -0.995) 6.465 1.998 ( -1.398 1.683 -2.004) 2.967 2.025 ( -1.681 -1.485 1.418) 2.654 2.035 ( -0.316 -0.335 -1.367) 1.442 2.070 ( -0.289 -0.701 1.291) 1.497 2.098 ( 1.249 2.217 -0.420) 2.579 2.124 ( 0.912 0.317 1.831) 2.070 2.151 ( -2.856 1.326 -1.048) 3.318 2.160 ( 2.357 -0.705 -0.049) 2.461 2.174 ( -0.010 -4.675 0.931) 4.767 2.212 ( -1.779 -2.164 -0.525) 2.850 2.234 ( -2.363 -1.600 1.004) 3.026 2.261 ( -0.592 0.486 0.926) 1.202 2.293 ( 4.022 3.396 0.809) 5.326 2.323 ( -1.273 -0.948 -2.649) 3.088 2.348 ( -3.480 -0.764 -0.184) 3.567 2.352 ( 1.425 -1.298 -0.944) 2.146 2.369 ( 1.004 0.905 0.297) 1.384 2.384 ( -1.902 -0.602 0.983) 2.224 2.415 ( -0.556 -0.620 0.511) 0.977 2.427 ( -1.305 -1.420 0.552) 2.006 2.477 ( -1.469 -2.903 0.767) 3.343 2.487 ( 0.069 0.791 0.487) 0.931 2.510 ( -0.699 1.457 -0.145) 1.622 2.530 ( -3.835 0.114 -1.649) 4.176 2.578 ( 1.120 -1.490 1.385) 2.323 2.590 ( -0.360 -1.372 1.202) 1.860 2.619 ( -0.564 -0.374 0.051) 0.679 2.651 ( -2.534 0.859 -0.633) 2.750 2.684 ( 0.628 -0.484 -1.148) 1.395 2.693 ( -1.692 -1.936 -1.299) 2.881 2.718 ( 1.250 -0.646 -0.969) 1.708 2.738 ( -1.741 0.976 0.628) 2.093 2.751 ( -0.206 2.052 0.176) 2.070 2.779 ( -1.946 -1.620 0.917) 2.693 2.796 ( 0.780 -2.163 -0.282) 2.317 2.828 ( 1.402 -0.804 -0.643) 1.739 2.864 ( -1.630 -2.569 0.604) 3.102 2.885 ( -0.297 -1.344 0.090) 1.379 2.897 ( -0.798 -3.798 -2.354) 4.539 2.932 ( -0.047 -0.273 0.407) 0.492 2.974 ( 0.920 -0.660 -1.582) 1.945 2.997 ( -0.741 -0.251 1.276) 1.497 3.015 ( 1.303 -0.158 -0.397) 1.371 3.022 ( -0.332 -2.923 -1.596) 3.347 3.048 ( 0.366 -1.107 -1.078) 1.588 3.081 ( 1.544 -1.351 -0.002) 2.052 3.122 ( 1.185 -1.779 -2.216) 3.079 3.132 ( 0.772 -1.498 0.379) 1.727 3.187 ( 0.500 -1.305 2.332) 2.718 3.208 ( -1.871 0.438 1.888) 2.694 3.225 ( 0.452 1.665 1.973) 2.621 3.290 ( -4.419 -1.398 -0.698) 4.688 3.305 ( -0.764 1.635 2.141) 2.800 3.336 ( -0.360 0.466 -2.598) 2.664 3.357 ( 3.206 -0.341 -1.017) 3.381 3.416 ( 1.888 0.170 -0.586) 1.984 3.428 ( 0.240 -0.840 1.613) 1.834 3.440 ( 3.675 0.336 -0.753) 3.767 3.545 ( 2.096 0.021 1.443) 2.545 3.564 ( 0.469 -1.561 1.403) 2.151 3.591 ( -4.846 -1.530 1.509) 5.301 3.602 ( 1.120 0.003 -2.132) 2.408 3.622 ( 0.218 1.176 2.952) 3.185 3.676 ( 1.198 1.072 0.944) 1.864 3.713 ( 0.898 -0.795 1.163) 1.671 3.719 ( -0.583 1.988 0.786) 2.216 3.742 ( 1.531 -0.916 -0.148) 1.791 3.749 ( -0.907 -0.557 -0.700) 1.274 3.774 ( 1.582 -0.674 1.502) 2.283 3.809 ( -1.922 0.080 0.532) 1.996 3.862 ( 7.001 -0.001 -3.995) 8.061 3.891 ( 4.363 0.717 -2.225) 4.949 3.924 ( 1.194 0.026 -3.615) 3.807 3.946 ( 0.911 0.837 -3.959) 4.148 3.980 ( -0.487 0.684 2.075) 2.239 4.032 ( -3.955 0.644 1.598) 4.314 4.059 ( -1.746 -0.356 -0.621) 1.887 4.074 ( -4.242 0.021 2.995) 5.193 4.163 ( 1.639 0.688 1.425) 2.278 4.223 ( 1.579 -0.562 -1.090) 1.999 4.370 ( -2.009 -1.310 0.616) 2.476 4.413 ( -2.076 -1.837 -0.430) 2.805 4.688 ( 0.412 -0.496 -0.012) 0.645 4.716 ( -0.199 -0.308 0.080) 0.375 4.741 ( -0.469 -0.878 0.022) 0.996 4.773 ( 0.034 0.372 -0.221) 0.434 4.791 ( 0.029 -0.250 -0.164) 0.300 4.804 ( -0.018 -0.050 0.445) 0.449 4.838 ( 0.853 -0.399 0.011) 0.941 4.858 ( 0.129 -1.058 -0.137) 1.075 4.988 ( -0.586 0.186 -0.013) 0.615 5.019 ( -0.178 0.419 0.082) 0.462 5.122 ( 1.388 2.215 -0.118) 2.617 5.140 ( 0.238 1.022 0.154) 1.061 5.164 ( 0.477 -0.518 0.051) 0.706 5.175 ( 1.286 0.081 -0.073) 1.291 5.199 ( -1.241 -0.711 -0.021) 1.430 5.212 ( -1.377 -1.259 -0.038) 1.866 5.251 ( 1.603 0.006 -0.184) 1.614 5.261 ( 1.021 -0.134 0.218) 1.053 5.287 ( -1.130 0.404 0.128) 1.207 5.295 ( -1.257 1.089 -0.167) 1.671 5.337 ( 0.655 0.160 -0.090) 0.681 5.363 ( 2.284 0.034 0.271) 2.301 5.407 ( -1.039 0.198 -0.017) 1.057 5.425 ( -2.033 0.459 -0.113) 2.087 5.557 ( 1.543 -0.310 -0.074) 1.575 5.577 ( 0.911 -1.178 0.169) 1.499 5.612 ( -1.236 -0.219 -0.002) 1.255 5.633 ( 0.929 -1.548 -0.085) 1.808 5.675 ( -0.507 0.567 -0.035) 0.762 5.676 ( -0.188 0.502 0.029) 0.537 5.707 ( 0.681 0.653 -0.047) 0.944 5.714 ( 0.875 0.033 0.055) 0.878 5.736 ( -0.527 0.277 -0.022) 0.596 5.746 ( -0.135 -0.062 0.018) 0.150 5.781 ( 0.064 1.463 -0.102) 1.468 5.788 ( 0.917 1.070 -0.064) 1.411 5.797 ( 0.170 0.701 -0.007) 0.722 5.818 ( 0.826 -0.414 0.128) 0.933 5.834 ( -0.288 1.117 0.097) 1.157 5.854 ( 0.191 -0.066 -0.166) 0.261 5.875 ( -0.505 1.224 -0.105) 1.328 5.894 ( 1.531 -0.478 0.455) 1.668 5.911 ( 0.894 0.663 0.101) 1.118 5.928 ( 0.897 1.365 -0.132) 1.639 5.937 ( -0.654 0.902 0.102) 1.118 5.969 ( -0.548 -0.918 -0.075) 1.072 6.073 ( 0.025 0.291 -0.153) 0.330 6.121 ( -0.684 -1.555 -0.055) 1.700 6.140 ( 0.138 -0.370 0.321) 0.509 6.159 ( -0.364 -1.551 -0.230) 1.610 6.203 ( -0.754 -1.301 -0.245) 1.524 6.211 ( -0.910 -0.871 -0.025) 1.259 ======================= Grid point 6 (5/20) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 0.000 13.172 0.000) 13.172 0.654 ( 0.000 14.271 0.000) 14.271 0.824 ( 0.000 5.369 0.000) 5.369 0.918 ( 0.000 2.576 0.000) 2.576 0.976 ( 0.000 4.135 0.000) 4.135 1.001 ( 0.000 7.047 0.000) 7.047 1.014 ( 0.000 12.205 0.000) 12.205 1.136 ( 0.000 -3.522 0.000) 3.522 1.193 ( 0.000 0.116 0.000) 0.116 1.219 ( 0.000 1.783 0.000) 1.783 1.267 ( 0.000 -0.543 0.000) 0.543 1.307 ( 0.000 0.803 0.000) 0.803 1.308 ( 0.000 3.351 0.000) 3.351 1.329 ( 0.000 -1.908 0.000) 1.908 1.348 ( 0.000 2.069 0.000) 2.069 1.422 ( 0.000 -1.505 0.000) 1.505 1.423 ( 0.000 0.519 0.000) 0.519 1.424 ( 0.000 -0.837 0.000) 0.837 1.466 ( 0.000 -0.865 0.000) 0.865 1.520 ( 0.000 -1.360 0.000) 1.360 1.557 ( 0.000 -1.055 0.000) 1.055 1.568 ( 0.000 -1.375 0.000) 1.375 1.614 ( 0.000 -0.198 0.000) 0.198 1.616 ( 0.000 -0.451 0.000) 0.451 1.703 ( 0.000 -0.083 0.000) 0.083 1.710 ( 0.000 2.150 0.000) 2.150 1.798 ( 0.000 1.434 0.000) 1.434 1.815 ( 0.000 -0.468 0.000) 0.468 1.855 ( 0.000 1.465 0.000) 1.465 1.882 ( 0.000 -2.911 0.000) 2.911 1.901 ( 0.000 4.412 0.000) 4.412 1.934 ( 0.000 -0.544 0.000) 0.544 1.976 ( 0.000 0.548 0.000) 0.548 1.991 ( 0.000 -4.223 0.000) 4.223 2.023 ( 0.000 0.440 0.000) 0.440 2.039 ( 0.000 -1.068 0.000) 1.068 2.075 ( 0.000 -4.014 0.000) 4.014 2.077 ( 0.000 0.401 0.000) 0.401 2.089 ( 0.000 -1.406 0.000) 1.406 2.118 ( 0.000 0.904 0.000) 0.904 2.146 ( 0.000 4.232 0.000) 4.232 2.165 ( 0.000 0.530 0.000) 0.530 2.203 ( 0.000 1.331 0.000) 1.331 2.215 ( 0.000 -1.747 0.000) 1.747 2.251 ( 0.000 -0.531 0.000) 0.531 2.268 ( 0.000 -0.622 0.000) 0.622 2.297 ( 0.000 -3.120 0.000) 3.120 2.317 ( 0.000 0.015 0.000) 0.015 2.331 ( 0.000 -0.505 0.000) 0.505 2.345 ( 0.000 0.833 0.000) 0.833 2.363 ( 0.000 1.502 0.000) 1.502 2.400 ( 0.000 -3.449 0.000) 3.449 2.418 ( 0.000 -1.203 0.000) 1.203 2.424 ( 0.000 -0.432 0.000) 0.432 2.461 ( 0.000 -0.227 0.000) 0.227 2.477 ( 0.000 0.982 0.000) 0.982 2.519 ( 0.000 -0.628 0.000) 0.628 2.544 ( 0.000 -3.431 0.000) 3.431 2.561 ( 0.000 0.962 0.000) 0.962 2.596 ( 0.000 -1.894 0.000) 1.894 2.618 ( 0.000 -3.192 0.000) 3.192 2.660 ( 0.000 -3.089 0.000) 3.089 2.663 ( 0.000 -1.909 0.000) 1.909 2.668 ( 0.000 -0.794 0.000) 0.794 2.704 ( 0.000 -1.506 0.000) 1.506 2.721 ( 0.000 -0.227 0.000) 0.227 2.746 ( 0.000 2.578 0.000) 2.578 2.786 ( 0.000 -3.539 0.000) 3.539 2.799 ( 0.000 -5.240 0.000) 5.240 2.808 ( 0.000 -1.544 0.000) 1.544 2.832 ( 0.000 -1.778 0.000) 1.778 2.857 ( 0.000 -0.733 0.000) 0.733 2.865 ( 0.000 3.108 0.000) 3.108 2.907 ( 0.000 -4.041 0.000) 4.041 2.910 ( 0.000 3.650 0.000) 3.650 2.938 ( 0.000 -3.626 0.000) 3.626 2.975 ( 0.000 -1.655 0.000) 1.655 3.003 ( 0.000 0.555 0.000) 0.555 3.036 ( 0.000 -1.367 0.000) 1.367 3.070 ( 0.000 -0.787 0.000) 0.787 3.088 ( 0.000 -0.387 0.000) 0.387 3.115 ( 0.000 -0.014 0.000) 0.014 3.148 ( 0.000 1.378 0.000) 1.378 3.175 ( 0.000 -2.091 0.000) 2.091 3.215 ( 0.000 -1.031 0.000) 1.031 3.336 ( 0.000 1.736 0.000) 1.736 3.339 ( 0.000 -0.962 0.000) 0.962 3.344 ( 0.000 -0.243 0.000) 0.243 3.360 ( 0.000 0.127 0.000) 0.127 3.408 ( 0.000 0.501 0.000) 0.501 3.448 ( 0.000 0.364 0.000) 0.364 3.478 ( 0.000 -4.081 0.000) 4.081 3.482 ( 0.000 2.364 0.000) 2.364 3.500 ( 0.000 0.619 0.000) 0.619 3.576 ( 0.000 -1.432 0.000) 1.432 3.582 ( 0.000 -0.540 0.000) 0.540 3.626 ( 0.000 -0.367 0.000) 0.367 3.658 ( 0.000 -0.022 0.000) 0.022 3.669 ( 0.000 -2.415 0.000) 2.415 3.692 ( 0.000 -0.795 0.000) 0.795 3.727 ( 0.000 1.930 0.000) 1.930 3.769 ( 0.000 0.410 0.000) 0.410 3.777 ( 0.000 0.260 0.000) 0.260 3.815 ( 0.000 0.849 0.000) 0.849 3.827 ( 0.000 0.612 0.000) 0.612 3.838 ( 0.000 -0.925 0.000) 0.925 3.896 ( 0.000 0.137 0.000) 0.137 3.907 ( 0.000 0.674 0.000) 0.674 4.023 ( 0.000 0.803 0.000) 0.803 4.050 ( 0.000 -0.759 0.000) 0.759 4.060 ( 0.000 -0.867 0.000) 0.867 4.108 ( 0.000 -1.339 0.000) 1.339 4.206 ( 0.000 3.372 0.000) 3.372 4.234 ( 0.000 2.383 0.000) 2.383 4.370 ( 0.000 -1.667 0.000) 1.667 4.400 ( 0.000 -2.370 0.000) 2.370 4.670 ( 0.000 -0.353 0.000) 0.353 4.708 ( 0.000 -0.372 0.000) 0.372 4.728 ( 0.000 -1.560 0.000) 1.560 4.768 ( 0.000 -0.627 0.000) 0.627 4.802 ( 0.000 -0.218 0.000) 0.218 4.805 ( 0.000 -0.068 0.000) 0.068 4.811 ( 0.000 0.238 0.000) 0.238 4.822 ( 0.000 -1.646 0.000) 1.646 5.015 ( 0.000 1.434 0.000) 1.434 5.040 ( 0.000 1.341 0.000) 1.341 5.136 ( 0.000 -1.434 0.000) 1.434 5.140 ( 0.000 -1.308 0.000) 1.308 5.147 ( 0.000 1.062 0.000) 1.062 5.165 ( 0.000 0.332 0.000) 0.332 5.211 ( 0.000 -1.089 0.000) 1.089 5.220 ( 0.000 2.024 0.000) 2.024 5.222 ( 0.000 -1.402 0.000) 1.402 5.225 ( 0.000 2.019 0.000) 2.019 5.302 ( 0.000 -0.111 0.000) 0.111 5.320 ( 0.000 -0.242 0.000) 0.242 5.338 ( 0.000 0.916 0.000) 0.916 5.364 ( 0.000 1.574 0.000) 1.574 5.429 ( 0.000 -0.602 0.000) 0.602 5.451 ( 0.000 -1.536 0.000) 1.536 5.555 ( 0.000 1.777 0.000) 1.777 5.572 ( 0.000 2.248 0.000) 2.248 5.604 ( 0.000 -0.342 0.000) 0.342 5.642 ( 0.000 -0.103 0.000) 0.103 5.666 ( 0.000 -1.058 0.000) 1.058 5.674 ( 0.000 -0.815 0.000) 0.815 5.676 ( 0.000 -0.715 0.000) 0.715 5.683 ( 0.000 -0.922 0.000) 0.922 5.765 ( 0.000 -0.340 0.000) 0.340 5.769 ( 0.000 0.226 0.000) 0.226 5.776 ( 0.000 0.004 0.000) 0.004 5.779 ( 0.000 0.171 0.000) 0.171 5.806 ( 0.000 1.528 0.000) 1.528 5.824 ( 0.000 1.913 0.000) 1.913 5.837 ( 0.000 0.104 0.000) 0.104 5.842 ( 0.000 -0.315 0.000) 0.315 5.916 ( 0.000 0.813 0.000) 0.813 5.924 ( 0.000 0.592 0.000) 0.592 5.930 ( 0.000 2.130 0.000) 2.130 5.957 ( 0.000 2.450 0.000) 2.450 5.958 ( 0.000 1.316 0.000) 1.316 5.996 ( 0.000 2.114 0.000) 2.114 6.068 ( 0.000 -2.547 0.000) 2.547 6.102 ( 0.000 -2.032 0.000) 2.032 6.118 ( 0.000 -0.441 0.000) 0.441 6.148 ( 0.000 0.484 0.000) 0.484 6.166 ( 0.000 -0.876 0.000) 0.876 6.198 ( 0.000 -1.381 0.000) 1.381 ======================= Grid point 7 (6/20) ======================= q-point: ( 0.33 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 11.656 8.956 0.530) 14.709 0.790 ( 5.977 11.328 1.184) 12.863 0.861 ( 1.837 3.750 -1.839) 4.563 0.922 ( -1.833 3.745 0.283) 4.179 0.962 ( -0.765 8.670 -1.000) 8.761 0.981 ( -8.244 5.104 0.543) 9.711 1.062 ( 5.991 5.046 -0.832) 7.877 1.102 ( -5.184 7.517 0.192) 9.133 1.120 ( -2.921 6.413 0.331) 7.055 1.153 ( 8.204 5.864 0.223) 10.087 1.222 ( 0.285 -2.427 -0.716) 2.547 1.264 ( -2.393 -0.367 -1.906) 3.081 1.318 ( 0.712 -1.404 1.126) 1.936 1.358 ( -4.825 -3.424 2.356) 6.368 1.381 ( 0.645 -2.740 -0.274) 2.828 1.418 ( -3.332 -3.086 1.151) 4.685 1.420 ( -2.717 -2.024 -0.757) 3.472 1.450 ( 1.806 -0.618 -0.023) 1.909 1.508 ( 0.770 -2.213 0.344) 2.368 1.530 ( 4.250 -4.351 -1.424) 6.247 1.601 ( 1.953 0.999 -1.147) 2.476 1.627 ( 3.786 1.809 1.824) 4.576 1.675 ( 4.761 0.766 -1.021) 4.929 1.682 ( 6.430 0.308 0.973) 6.510 1.729 ( 1.524 4.391 0.643) 4.692 1.765 ( 3.314 1.134 -1.002) 3.643 1.788 ( 1.489 -0.053 -0.479) 1.565 1.815 ( -1.642 1.253 0.736) 2.193 1.844 ( 1.295 -0.392 0.763) 1.553 1.854 ( -2.120 0.244 -0.326) 2.159 1.884 ( -2.383 -1.703 -0.564) 2.983 1.923 ( -0.841 -0.573 0.128) 1.026 1.944 ( -3.747 -2.059 0.912) 4.371 1.970 ( -0.318 2.322 -2.199) 3.214 1.991 ( 0.330 -0.923 -0.969) 1.378 2.016 ( -3.100 0.276 1.547) 3.476 2.054 ( -2.342 0.792 0.768) 2.589 2.060 ( -2.282 -3.939 -0.284) 4.561 2.069 ( -0.455 0.568 1.131) 1.345 2.123 ( -2.152 -0.529 -0.067) 2.217 2.146 ( -2.964 0.105 -0.812) 3.075 2.161 ( 0.299 0.891 1.107) 1.452 2.165 ( -0.604 0.395 -1.497) 1.662 2.198 ( 1.085 -0.789 0.679) 1.503 2.217 ( -2.840 1.450 1.744) 3.634 2.243 ( -2.003 -1.508 -1.302) 2.825 2.277 ( 1.435 -2.180 -2.092) 3.345 2.308 ( -0.551 -1.448 -0.140) 1.555 2.337 ( 0.985 -1.390 2.105) 2.708 2.360 ( -3.628 -1.157 0.550) 3.848 2.372 ( 1.789 0.162 0.750) 1.947 2.379 ( 0.166 3.326 0.704) 3.404 2.406 ( -0.494 0.353 0.315) 0.684 2.421 ( -0.145 -0.135 -1.323) 1.338 2.450 ( -0.965 0.190 -0.229) 1.010 2.492 ( 0.051 -1.264 -0.266) 1.293 2.508 ( 1.933 -0.758 1.220) 2.408 2.519 ( -1.783 -3.005 0.310) 3.508 2.553 ( -1.056 -0.192 -0.581) 1.221 2.576 ( 0.549 1.112 0.372) 1.295 2.599 ( -1.030 -2.041 0.346) 2.312 2.633 ( -0.493 -0.274 -1.480) 1.584 2.638 ( -0.725 -2.547 0.470) 2.689 2.687 ( 0.945 -1.367 0.193) 1.673 2.709 ( -0.611 -0.534 -0.333) 0.877 2.727 ( -2.077 -1.823 -0.417) 2.795 2.733 ( -0.903 -2.331 0.073) 2.501 2.759 ( 1.048 -0.984 -1.256) 1.909 2.780 ( 0.108 -1.297 -0.379) 1.356 2.791 ( -0.610 0.487 -0.460) 0.906 2.827 ( 0.099 -3.518 -0.176) 3.524 2.848 ( -2.100 -1.269 0.152) 2.459 2.860 ( -0.323 1.249 -1.052) 1.665 2.910 ( 1.609 -3.038 -0.091) 3.439 2.915 ( 0.017 -3.033 0.337) 3.052 2.968 ( 1.628 0.280 -0.125) 1.657 2.996 ( -0.654 -1.787 0.384) 1.941 3.021 ( -1.523 0.847 2.321) 2.902 3.043 ( 2.024 0.483 -2.230) 3.050 3.066 ( -0.412 -0.431 -1.515) 1.628 3.084 ( 1.991 -2.139 -0.322) 2.940 3.120 ( 1.865 0.371 -2.279) 2.968 3.167 ( 0.116 -0.970 1.347) 1.664 3.197 ( -2.077 -3.685 1.774) 4.587 3.245 ( -2.661 0.433 3.627) 4.519 3.264 ( -2.937 0.742 -1.142) 3.237 3.295 ( -0.832 -2.592 -1.120) 2.944 3.330 ( -2.813 -1.556 0.318) 3.230 3.353 ( 4.292 0.613 -3.652) 5.668 3.414 ( 2.086 0.850 1.916) 2.957 3.432 ( 1.013 -0.603 0.197) 1.195 3.466 ( -1.049 2.579 1.233) 3.045 3.530 ( 0.482 -3.281 1.111) 3.497 3.533 ( 1.611 -0.187 -0.912) 1.861 3.568 ( 1.534 0.135 1.935) 2.473 3.602 ( 0.868 0.449 -0.439) 1.072 3.659 ( -1.746 1.660 2.931) 3.794 3.668 ( -0.528 -2.728 0.724) 2.871 3.701 ( 1.600 -0.705 0.510) 1.821 3.720 ( 1.328 0.655 0.843) 1.704 3.733 ( 1.436 -0.697 -0.202) 1.609 3.747 ( 0.058 -0.109 0.710) 0.721 3.764 ( 0.642 -0.783 -0.025) 1.013 3.805 ( -1.926 -0.023 -0.513) 1.993 3.871 ( 3.279 0.489 -3.913) 5.128 3.897 ( 1.660 -0.139 -1.968) 2.578 3.934 ( 2.329 0.949 -2.059) 3.251 3.957 ( 3.344 0.236 -4.285) 5.441 4.003 ( -1.096 1.327 3.281) 3.705 4.043 ( -0.250 0.595 0.290) 0.708 4.067 ( 0.065 0.658 0.749) 0.999 4.077 ( -2.194 0.221 1.919) 2.923 4.198 ( -0.402 2.724 1.009) 2.932 4.221 ( 0.063 0.627 -1.039) 1.215 4.341 ( -2.079 -1.516 0.633) 2.650 4.366 ( -2.182 -2.694 -0.432) 3.494 4.677 ( 0.404 -0.456 -0.015) 0.609 4.710 ( 0.129 -0.217 -0.335) 0.420 4.718 ( -0.552 -1.367 0.346) 1.514 4.773 ( 0.255 -0.641 -0.134) 0.702 4.789 ( -0.327 0.029 -0.087) 0.340 4.802 ( -0.104 -0.065 0.379) 0.398 4.825 ( 0.143 -1.430 -0.157) 1.445 4.831 ( 0.668 -0.748 0.020) 1.003 5.006 ( -0.521 1.594 -0.108) 1.681 5.038 ( -0.132 1.357 0.094) 1.366 5.132 ( -0.020 -1.138 0.054) 1.140 5.140 ( 0.113 -1.216 -0.050) 1.223 5.159 ( 0.478 -0.478 -0.099) 0.683 5.168 ( 0.136 -0.683 0.125) 0.708 5.192 ( -0.902 0.369 -0.058) 0.977 5.206 ( -0.233 -0.325 0.056) 0.404 5.249 ( 1.256 0.577 -0.155) 1.390 5.254 ( 1.015 0.619 0.042) 1.189 5.305 ( -0.170 0.466 0.163) 0.522 5.314 ( -0.243 0.311 -0.031) 0.395 5.356 ( 1.302 1.530 -0.154) 2.014 5.375 ( 1.156 1.310 0.350) 1.782 5.413 ( -1.381 0.314 -0.356) 1.460 5.432 ( -1.386 0.311 0.072) 1.422 5.559 ( 0.146 0.549 0.005) 0.568 5.567 ( 0.164 0.211 0.081) 0.280 5.600 ( -0.253 -1.078 0.094) 1.112 5.611 ( -0.926 -0.580 -0.101) 1.097 5.672 ( 0.389 -0.574 -0.032) 0.694 5.677 ( 0.118 -0.456 0.008) 0.471 5.710 ( 1.614 -0.462 0.232) 1.695 5.720 ( 1.441 0.028 -0.208) 1.456 5.742 ( -1.223 -0.278 -0.147) 1.263 5.743 ( -1.172 0.219 0.148) 1.201 5.775 ( -0.111 -1.187 -0.096) 1.196 5.787 ( 0.250 -1.922 0.125) 1.942 5.816 ( 0.425 1.721 -0.018) 1.773 5.844 ( 0.488 1.676 -0.042) 1.747 5.849 ( 1.125 0.633 0.057) 1.292 5.861 ( 1.554 0.641 -0.030) 1.681 5.903 ( -1.657 1.588 -0.011) 2.295 5.913 ( -0.296 1.039 0.049) 1.082 5.919 ( -0.365 0.582 -0.089) 0.693 5.946 ( -0.431 0.815 0.101) 0.928 5.964 ( 0.121 1.700 -0.118) 1.708 5.992 ( -0.346 2.443 0.038) 2.467 6.064 ( -0.198 -1.589 0.102) 1.604 6.096 ( -0.353 -1.023 -0.078) 1.085 6.127 ( 0.691 -0.398 -0.381) 0.883 6.142 ( -0.489 0.035 0.345) 0.600 6.169 ( 0.253 -1.092 0.214) 1.141 6.189 ( -0.567 -1.045 -0.215) 1.208 ======================= Grid point 9 (7/20) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 0.000 12.449 0.000) 12.449 0.899 ( 0.000 9.093 0.000) 9.093 0.910 ( 0.000 2.053 0.000) 2.053 1.022 ( 0.000 6.625 0.000) 6.625 1.022 ( 0.000 -7.283 0.000) 7.283 1.045 ( 0.000 3.209 0.000) 3.209 1.108 ( 0.000 -1.121 0.000) 1.121 1.169 ( 0.000 4.274 0.000) 4.274 1.178 ( 0.000 -8.238 0.000) 8.238 1.222 ( 0.000 -2.175 0.000) 2.175 1.246 ( 0.000 -1.580 0.000) 1.580 1.257 ( 0.000 1.971 0.000) 1.971 1.285 ( 0.000 4.217 0.000) 4.217 1.324 ( 0.000 0.268 0.000) 0.268 1.349 ( 0.000 -1.723 0.000) 1.723 1.411 ( 0.000 -1.506 0.000) 1.506 1.471 ( 0.000 2.116 0.000) 2.116 1.479 ( 0.000 1.551 0.000) 1.551 1.484 ( 0.000 3.607 0.000) 3.607 1.514 ( 0.000 -0.289 0.000) 0.289 1.556 ( 0.000 1.081 0.000) 1.081 1.562 ( 0.000 1.031 0.000) 1.031 1.597 ( 0.000 -1.263 0.000) 1.263 1.599 ( 0.000 -1.045 0.000) 1.045 1.742 ( 0.000 3.913 0.000) 3.913 1.777 ( 0.000 2.987 0.000) 2.987 1.811 ( 0.000 -0.378 0.000) 0.378 1.828 ( 0.000 -2.222 0.000) 2.222 1.843 ( 0.000 0.561 0.000) 0.561 1.866 ( 0.000 -5.857 0.000) 5.857 1.913 ( 0.000 2.391 0.000) 2.391 1.932 ( 0.000 -0.270 0.000) 0.270 1.942 ( 0.000 -1.028 0.000) 1.028 1.961 ( 0.000 -3.655 0.000) 3.655 2.002 ( 0.000 3.804 0.000) 3.804 2.035 ( 0.000 1.788 0.000) 1.788 2.044 ( 0.000 -0.006 0.000) 0.006 2.084 ( 0.000 1.175 0.000) 1.175 2.104 ( 0.000 0.987 0.000) 0.987 2.109 ( 0.000 -2.554 0.000) 2.554 2.145 ( 0.000 -1.489 0.000) 1.489 2.171 ( 0.000 -1.566 0.000) 1.566 2.191 ( 0.000 -1.199 0.000) 1.199 2.211 ( 0.000 -2.190 0.000) 2.190 2.219 ( 0.000 0.178 0.000) 0.178 2.254 ( 0.000 -1.502 0.000) 1.502 2.280 ( 0.000 1.704 0.000) 1.704 2.299 ( 0.000 1.144 0.000) 1.144 2.333 ( 0.000 -2.956 0.000) 2.956 2.345 ( 0.000 3.060 0.000) 3.060 2.357 ( 0.000 -2.253 0.000) 2.253 2.372 ( 0.000 0.873 0.000) 0.873 2.398 ( 0.000 0.448 0.000) 0.448 2.427 ( 0.000 -1.161 0.000) 1.161 2.439 ( 0.000 -3.265 0.000) 3.265 2.494 ( 0.000 -5.844 0.000) 5.844 2.518 ( 0.000 3.818 0.000) 3.818 2.526 ( 0.000 2.221 0.000) 2.221 2.543 ( 0.000 1.268 0.000) 1.268 2.576 ( 0.000 -2.173 0.000) 2.173 2.612 ( 0.000 1.011 0.000) 1.011 2.612 ( 0.000 1.296 0.000) 1.296 2.663 ( 0.000 -0.732 0.000) 0.732 2.667 ( 0.000 0.760 0.000) 0.760 2.684 ( 0.000 0.442 0.000) 0.442 2.704 ( 0.000 -0.811 0.000) 0.811 2.723 ( 0.000 -1.028 0.000) 1.028 2.726 ( 0.000 -0.319 0.000) 0.319 2.768 ( 0.000 0.119 0.000) 0.119 2.773 ( 0.000 -2.085 0.000) 2.085 2.803 ( 0.000 -3.843 0.000) 3.843 2.821 ( 0.000 -2.138 0.000) 2.138 2.876 ( 0.000 0.901 0.000) 0.901 2.903 ( 0.000 -0.776 0.000) 0.776 2.905 ( 0.000 0.171 0.000) 0.171 2.928 ( 0.000 -2.208 0.000) 2.208 2.982 ( 0.000 2.175 0.000) 2.175 3.000 ( 0.000 1.953 0.000) 1.953 3.005 ( 0.000 -0.533 0.000) 0.533 3.071 ( 0.000 0.093 0.000) 0.093 3.098 ( 0.000 0.072 0.000) 0.072 3.103 ( 0.000 -4.063 0.000) 4.063 3.135 ( 0.000 1.675 0.000) 1.675 3.179 ( 0.000 -2.357 0.000) 2.357 3.197 ( 0.000 4.959 0.000) 4.959 3.336 ( 0.000 -5.739 0.000) 5.739 3.339 ( 0.000 0.067 0.000) 0.067 3.340 ( 0.000 -1.681 0.000) 1.681 3.374 ( 0.000 1.880 0.000) 1.880 3.380 ( 0.000 0.991 0.000) 0.991 3.413 ( 0.000 -0.007 0.000) 0.007 3.440 ( 0.000 -1.979 0.000) 1.979 3.516 ( 0.000 1.380 0.000) 1.380 3.548 ( 0.000 3.598 0.000) 3.598 3.550 ( 0.000 -1.539 0.000) 1.539 3.599 ( 0.000 1.618 0.000) 1.618 3.611 ( 0.000 -2.602 0.000) 2.602 3.620 ( 0.000 -0.612 0.000) 0.612 3.652 ( 0.000 -0.470 0.000) 0.470 3.663 ( 0.000 -1.678 0.000) 1.678 3.758 ( 0.000 1.197 0.000) 1.197 3.780 ( 0.000 -0.756 0.000) 0.756 3.798 ( 0.000 2.095 0.000) 2.095 3.817 ( 0.000 0.206 0.000) 0.206 3.823 ( 0.000 0.002 0.000) 0.002 3.833 ( 0.000 -1.047 0.000) 1.047 3.901 ( 0.000 0.347 0.000) 0.347 3.909 ( 0.000 -0.323 0.000) 0.323 4.033 ( 0.000 0.401 0.000) 0.401 4.044 ( 0.000 -0.700 0.000) 0.700 4.056 ( 0.000 0.997 0.000) 0.997 4.080 ( 0.000 -1.346 0.000) 1.346 4.271 ( 0.000 3.083 0.000) 3.083 4.294 ( 0.000 3.200 0.000) 3.200 4.328 ( 0.000 -2.560 0.000) 2.560 4.352 ( 0.000 -2.535 0.000) 2.535 4.671 ( 0.000 0.564 0.000) 0.564 4.694 ( 0.000 -1.590 0.000) 1.590 4.712 ( 0.000 0.849 0.000) 0.849 4.741 ( 0.000 -1.804 0.000) 1.804 4.798 ( 0.000 -0.004 0.000) 0.004 4.801 ( 0.000 -0.228 0.000) 0.228 4.808 ( 0.000 0.001 0.000) 0.001 4.811 ( 0.000 -0.171 0.000) 0.171 5.053 ( 0.000 2.207 0.000) 2.207 5.072 ( 0.000 1.822 0.000) 1.822 5.098 ( 0.000 -2.191 0.000) 2.191 5.109 ( 0.000 -1.775 0.000) 1.775 5.161 ( 0.000 0.903 0.000) 0.903 5.171 ( 0.000 0.602 0.000) 0.602 5.186 ( 0.000 -1.402 0.000) 1.402 5.192 ( 0.000 -1.447 0.000) 1.447 5.267 ( 0.000 2.037 0.000) 2.037 5.278 ( 0.000 2.413 0.000) 2.413 5.294 ( 0.000 -0.771 0.000) 0.771 5.310 ( 0.000 -0.854 0.000) 0.854 5.359 ( 0.000 1.393 0.000) 1.393 5.394 ( 0.000 1.566 0.000) 1.566 5.397 ( 0.000 -2.171 0.000) 2.171 5.424 ( 0.000 -1.314 0.000) 1.314 5.587 ( 0.000 1.089 0.000) 1.089 5.598 ( 0.000 -0.288 0.000) 0.288 5.612 ( 0.000 1.419 0.000) 1.419 5.631 ( 0.000 -0.806 0.000) 0.806 5.652 ( 0.000 -0.124 0.000) 0.124 5.660 ( 0.000 -0.671 0.000) 0.671 5.663 ( 0.000 -0.563 0.000) 0.563 5.666 ( 0.000 -0.269 0.000) 0.269 5.761 ( 0.000 -0.017 0.000) 0.017 5.765 ( 0.000 -0.320 0.000) 0.320 5.775 ( 0.000 0.085 0.000) 0.085 5.779 ( 0.000 -0.185 0.000) 0.185 5.827 ( 0.000 0.396 0.000) 0.396 5.832 ( 0.000 -0.286 0.000) 0.286 5.839 ( 0.000 -0.108 0.000) 0.108 5.841 ( 0.000 -0.046 0.000) 0.046 5.925 ( 0.000 0.759 0.000) 0.759 5.945 ( 0.000 -0.671 0.000) 0.671 5.947 ( 0.000 1.782 0.000) 1.782 5.978 ( 0.000 -0.727 0.000) 0.727 5.998 ( 0.000 1.806 0.000) 1.806 6.024 ( 0.000 -1.260 0.000) 1.260 6.039 ( 0.000 1.663 0.000) 1.663 6.060 ( 0.000 -1.032 0.000) 1.032 6.138 ( 0.000 1.116 0.000) 1.116 6.152 ( 0.000 -0.204 0.000) 0.204 6.168 ( 0.000 0.532 0.000) 0.532 6.179 ( 0.000 -0.617 0.000) 0.617 ======================= Grid point 10 (8/20) ======================= q-point: ( 0.33 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 6.141 9.878 0.301) 11.635 0.947 ( 0.529 4.858 1.093) 5.007 0.997 ( 3.560 7.128 -0.328) 7.974 1.017 ( -0.877 4.597 -1.955) 5.072 1.040 ( 1.176 -0.979 0.057) 1.531 1.092 ( 1.688 -1.993 -1.501) 3.012 1.125 ( 0.647 2.802 -1.791) 3.388 1.157 ( 1.962 -0.413 -0.037) 2.005 1.185 ( 2.159 2.009 1.120) 3.154 1.210 ( 0.486 -1.988 -0.588) 2.129 1.227 ( -1.371 -2.747 0.473) 3.107 1.276 ( 0.233 3.956 1.024) 4.093 1.296 ( 2.424 0.087 0.074) 2.426 1.313 ( -0.888 -0.934 1.641) 2.086 1.326 ( -1.316 0.559 0.029) 1.430 1.377 ( -2.417 -1.499 -0.397) 2.872 1.404 ( -2.600 1.177 2.296) 3.663 1.442 ( -2.663 -2.501 0.262) 3.663 1.473 ( -1.836 1.483 -0.926) 2.535 1.493 ( -1.922 -0.107 -0.220) 1.938 1.618 ( 2.577 1.218 0.157) 2.855 1.641 ( 5.062 0.011 1.685) 5.335 1.675 ( 3.959 0.027 -2.068) 4.466 1.691 ( 5.666 -0.418 -0.108) 5.683 1.774 ( 0.209 1.027 0.804) 1.321 1.783 ( 1.605 -0.173 -1.604) 2.276 1.802 ( 2.132 0.624 -0.405) 2.258 1.820 ( -0.788 -0.561 -1.334) 1.648 1.828 ( -1.775 -1.499 -0.620) 2.405 1.864 ( -0.868 -4.013 -0.191) 4.110 1.891 ( -1.605 2.619 0.476) 3.108 1.902 ( -1.063 2.792 1.509) 3.347 1.934 ( -1.124 2.097 0.931) 2.555 1.959 ( 0.870 -2.097 0.408) 2.306 1.978 ( -1.201 -0.279 -0.042) 1.234 2.003 ( -0.248 -1.753 0.067) 1.772 2.032 ( 0.037 0.217 -0.644) 0.680 2.052 ( -1.599 -0.889 -0.237) 1.845 2.091 ( -3.236 1.843 0.729) 3.795 2.110 ( -1.951 -1.658 1.237) 2.843 2.121 ( -2.172 -0.937 0.342) 2.390 2.142 ( -1.256 -1.993 1.490) 2.788 2.185 ( -1.296 -0.481 -0.861) 1.629 2.210 ( 1.844 3.471 -0.960) 4.046 2.217 ( -1.939 -2.957 -0.443) 3.564 2.244 ( -1.296 1.568 0.312) 2.058 2.251 ( -1.276 0.984 0.586) 1.714 2.280 ( -1.419 0.381 -0.580) 1.580 2.330 ( 1.790 -3.280 0.071) 3.737 2.340 ( 0.110 -3.761 -2.189) 4.353 2.371 ( 0.656 -0.156 -0.295) 0.736 2.378 ( -0.191 1.725 -1.858) 2.542 2.391 ( 0.754 1.491 1.520) 2.258 2.442 ( 0.886 -0.691 1.287) 1.709 2.461 ( 1.771 0.485 0.215) 1.849 2.486 ( -3.214 -1.555 0.598) 3.620 2.492 ( -2.143 1.059 0.962) 2.576 2.518 ( -1.109 -0.944 0.621) 1.584 2.537 ( -0.421 0.358 -1.168) 1.292 2.568 ( 1.840 -0.945 -0.309) 2.092 2.592 ( 0.096 2.592 -1.275) 2.890 2.614 ( -1.416 2.543 -0.111) 2.912 2.641 ( 0.106 -2.223 2.173) 3.111 2.657 ( 1.175 -0.493 -1.773) 2.183 2.669 ( -0.587 -0.954 2.350) 2.604 2.694 ( 0.414 0.163 -0.872) 0.979 2.721 ( -0.703 -1.876 -1.062) 2.268 2.741 ( -1.686 -3.146 -1.874) 4.031 2.762 ( -0.001 -0.661 -0.107) 0.670 2.781 ( -1.487 0.850 1.258) 2.125 2.790 ( 0.139 -0.558 -0.094) 0.582 2.823 ( -0.607 -2.399 0.168) 2.480 2.858 ( 0.468 1.728 0.846) 1.980 2.886 ( 0.805 1.067 1.036) 1.691 2.922 ( -1.289 1.251 -1.566) 2.383 2.939 ( 1.945 0.081 0.146) 1.952 2.979 ( 1.558 -4.084 0.140) 4.373 3.003 ( 0.931 -1.051 0.757) 1.595 3.048 ( 0.463 -1.345 -0.119) 1.428 3.052 ( 2.532 -1.701 0.996) 3.209 3.090 ( -0.514 2.417 -0.017) 2.471 3.111 ( -2.005 2.149 -4.460) 5.341 3.136 ( -0.822 -1.435 0.119) 1.658 3.168 ( 0.188 1.001 -2.908) 3.081 3.223 ( -1.848 -3.320 -0.578) 3.843 3.240 ( -5.415 -2.608 -0.246) 6.015 3.287 ( -2.575 1.130 1.604) 3.237 3.301 ( -1.902 -0.471 2.483) 3.163 3.374 ( 2.619 1.629 -1.545) 3.449 3.415 ( 1.883 -1.339 0.431) 2.350 3.435 ( 0.505 0.522 2.559) 2.660 3.453 ( 2.047 -2.293 0.901) 3.203 3.525 ( -1.799 2.478 0.648) 3.130 3.545 ( 1.672 0.938 -0.149) 1.923 3.567 ( 2.184 -0.523 0.340) 2.271 3.593 ( -1.455 -3.637 -0.075) 3.918 3.637 ( 1.110 2.789 0.171) 3.007 3.678 ( -1.429 0.195 2.367) 2.772 3.700 ( 3.196 -1.362 0.950) 3.602 3.708 ( 2.072 -0.788 2.284) 3.183 3.715 ( 1.912 0.299 -0.094) 1.937 3.741 ( 0.583 -1.299 -0.200) 1.438 3.770 ( -1.873 1.728 -0.709) 2.645 3.797 ( -2.355 -0.915 -0.976) 2.709 3.880 ( 0.675 0.474 -2.898) 3.013 3.890 ( 0.066 -0.473 -2.235) 2.285 3.953 ( 4.329 0.648 -2.267) 4.929 3.959 ( 4.564 -0.047 -3.409) 5.697 4.028 ( -0.388 1.171 3.314) 3.536 4.047 ( 0.324 -0.578 2.156) 2.256 4.073 ( 1.107 0.655 0.343) 1.331 4.083 ( 0.339 -0.095 0.103) 0.367 4.252 ( -1.080 2.426 -0.628) 2.729 4.259 ( -2.052 2.927 0.525) 3.613 4.304 ( -1.469 -2.421 0.074) 2.833 4.312 ( -2.749 -2.498 0.074) 3.715 4.674 ( 0.164 0.260 -0.009) 0.308 4.689 ( -0.249 -1.222 -0.045) 1.248 4.716 ( 0.206 0.844 0.043) 0.870 4.744 ( 0.188 -1.798 0.008) 1.808 4.793 ( -0.224 0.385 -0.012) 0.446 4.803 ( 0.116 -0.353 0.506) 0.628 4.806 ( -0.083 0.102 -0.453) 0.472 4.818 ( 0.279 -0.717 0.003) 0.770 5.047 ( -0.324 2.371 -0.099) 2.395 5.071 ( -0.079 1.839 0.035) 1.841 5.095 ( -0.178 -2.274 -0.007) 2.280 5.109 ( -0.017 -1.808 0.021) 1.808 5.157 ( -0.210 0.571 0.017) 0.609 5.164 ( -0.311 0.462 0.019) 0.558 5.178 ( -0.416 -1.322 0.014) 1.386 5.184 ( -0.309 -1.367 -0.004) 1.401 5.276 ( 0.377 1.513 -0.061) 1.560 5.284 ( 0.268 1.666 -0.048) 1.688 5.300 ( 0.186 -0.755 0.028) 0.779 5.310 ( -0.070 -0.768 0.061) 0.774 5.386 ( 1.886 1.439 0.145) 2.376 5.406 ( 0.561 0.358 0.388) 0.770 5.415 ( 1.157 0.688 -0.521) 1.443 5.434 ( 0.401 -0.345 -0.107) 0.540 5.569 ( -0.701 0.267 0.037) 0.750 5.577 ( -1.031 -0.215 0.092) 1.057 5.585 ( -1.564 0.331 -0.035) 1.599 5.598 ( -1.592 -0.717 0.037) 1.746 5.668 ( 0.812 0.588 -0.098) 1.007 5.672 ( 0.653 0.310 0.102) 0.730 5.689 ( 1.386 -1.295 0.204) 1.908 5.697 ( 1.279 -1.795 -0.194) 2.212 5.742 ( -1.002 0.304 0.030) 1.047 5.748 ( -1.016 0.073 0.222) 1.043 5.755 ( -0.894 -0.642 -0.223) 1.123 5.758 ( -0.924 -0.782 -0.034) 1.211 5.840 ( 0.626 0.771 0.018) 0.993 5.852 ( 1.087 -0.164 0.072) 1.101 5.857 ( 0.741 0.124 -0.023) 0.751 5.864 ( 1.078 -0.324 -0.207) 1.145 5.925 ( 0.087 0.783 0.151) 0.802 5.935 ( -0.735 0.119 -0.131) 0.756 5.943 ( -0.219 1.886 -0.011) 1.899 5.963 ( -0.845 0.141 0.141) 0.868 6.000 ( 0.050 1.631 -0.076) 1.633 6.030 ( 0.314 -1.551 0.035) 1.583 6.035 ( -0.165 1.865 0.016) 1.872 6.068 ( 0.383 -1.507 -0.014) 1.555 6.136 ( -0.053 0.673 -0.207) 0.706 6.143 ( -0.565 -0.097 0.171) 0.598 6.166 ( -0.070 0.490 0.072) 0.500 6.176 ( -0.172 -0.410 -0.051) 0.447 ======================= Grid point 21 (9/20) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.281 ( -1.035 0.000 13.220) 13.260 0.373 ( 0.259 0.000 17.661) 17.663 0.510 ( 1.113 0.000 -8.630) 8.702 0.554 ( -0.325 0.000 25.265) 25.267 0.683 ( -0.068 0.000 -12.143) 12.144 0.965 ( -1.899 0.000 -12.160) 12.307 1.051 ( 1.217 0.000 1.229) 1.730 1.121 ( -1.330 0.000 -3.405) 3.655 1.203 ( 4.076 0.000 1.489) 4.340 1.218 ( -1.333 0.000 -0.885) 1.600 1.234 ( -7.156 0.000 -0.221) 7.160 1.272 ( 4.298 0.000 -2.777) 5.117 1.279 ( 3.212 0.000 0.202) 3.218 1.288 ( -2.183 0.000 -0.103) 2.185 1.375 ( 1.940 0.000 1.398) 2.392 1.398 ( 0.324 0.000 -0.529) 0.621 1.457 ( -0.903 0.000 2.652) 2.801 1.480 ( -0.618 0.000 1.517) 1.638 1.520 ( 2.626 0.000 -1.473) 3.011 1.527 ( -2.668 0.000 -1.943) 3.300 1.561 ( -0.512 0.000 0.293) 0.590 1.566 ( -0.249 0.000 -0.671) 0.716 1.599 ( -0.442 0.000 0.585) 0.733 1.608 ( 0.101 0.000 -0.333) 0.348 1.697 ( 0.686 0.000 4.329) 4.383 1.768 ( -0.040 0.000 -1.482) 1.482 1.789 ( -0.456 0.000 0.882) 0.993 1.810 ( -0.224 0.000 -2.332) 2.343 1.868 ( -0.720 0.000 -0.547) 0.904 1.878 ( 0.621 0.000 -0.569) 0.842 1.901 ( 1.716 0.000 -1.324) 2.167 1.916 ( -3.748 0.000 -1.526) 4.047 1.954 ( 0.326 0.000 -1.273) 1.315 1.962 ( -1.418 0.000 -0.120) 1.423 1.984 ( 2.335 0.000 -0.109) 2.337 2.014 ( -0.166 0.000 -3.069) 3.073 2.041 ( 3.424 0.000 4.083) 5.329 2.107 ( 0.306 0.000 1.192) 1.231 2.108 ( -0.064 0.000 -1.359) 1.360 2.128 ( -2.602 0.000 -0.686) 2.691 2.135 ( 1.213 0.000 1.175) 1.689 2.140 ( 1.032 0.000 0.051) 1.033 2.189 ( -0.819 0.000 1.971) 2.135 2.201 ( 1.518 0.000 1.120) 1.886 2.259 ( -0.074 0.000 1.968) 1.970 2.295 ( -1.596 0.000 -0.781) 1.777 2.310 ( 0.913 0.000 2.983) 3.120 2.349 ( -0.192 0.000 -2.361) 2.368 2.355 ( -1.404 0.000 -0.262) 1.429 2.397 ( -1.955 0.000 0.263) 1.972 2.409 ( 0.201 0.000 -1.833) 1.844 2.434 ( 2.520 0.000 -2.404) 3.482 2.442 ( -3.297 0.000 -1.238) 3.522 2.446 ( 1.024 0.000 -1.913) 2.169 2.483 ( -2.341 0.000 2.033) 3.101 2.497 ( -0.053 0.000 0.832) 0.834 2.556 ( 0.396 0.000 1.628) 1.676 2.557 ( 3.758 0.000 0.436) 3.783 2.621 ( 1.342 0.000 -0.150) 1.350 2.624 ( 3.982 0.000 2.535) 4.720 2.635 ( -1.643 0.000 -1.126) 1.992 2.656 ( -1.178 0.000 -0.333) 1.224 2.705 ( 2.000 0.000 1.813) 2.700 2.729 ( -3.159 0.000 4.754) 5.708 2.736 ( -3.014 0.000 -1.334) 3.296 2.800 ( 0.651 0.000 0.748) 0.992 2.813 ( 0.091 0.000 2.674) 2.675 2.822 ( 5.144 0.000 1.289) 5.303 2.828 ( 0.409 0.000 -0.585) 0.714 2.839 ( -1.406 0.000 -1.324) 1.931 2.871 ( -1.156 0.000 -4.971) 5.103 2.892 ( -0.271 0.000 -2.782) 2.795 2.919 ( 1.051 0.000 2.806) 2.996 2.954 ( 0.177 0.000 1.448) 1.459 2.972 ( -1.942 0.000 0.436) 1.991 2.975 ( -1.532 0.000 0.509) 1.614 3.014 ( -1.362 0.000 -1.913) 2.348 3.051 ( 0.047 0.000 -3.021) 3.021 3.068 ( -2.590 0.000 1.327) 2.910 3.088 ( 1.214 0.000 0.229) 1.236 3.117 ( -5.651 0.000 -1.768) 5.921 3.119 ( 2.015 0.000 -0.279) 2.034 3.143 ( -0.638 0.000 0.404) 0.755 3.174 ( 3.351 0.000 -0.441) 3.380 3.267 ( -0.732 0.000 1.822) 1.963 3.278 ( 0.459 0.000 0.109) 0.471 3.304 ( 4.383 0.000 -2.579) 5.085 3.309 ( -0.400 0.000 -0.227) 0.460 3.386 ( 0.592 0.000 -0.439) 0.737 3.394 ( -1.733 0.000 -0.724) 1.879 3.448 ( 2.686 0.000 -1.448) 3.051 3.455 ( -0.555 0.000 -0.778) 0.956 3.526 ( -3.645 0.000 3.964) 5.385 3.539 ( 4.192 0.000 1.974) 4.634 3.593 ( -1.193 0.000 -1.570) 1.972 3.606 ( 0.609 0.000 -2.201) 2.284 3.625 ( -0.528 0.000 3.766) 3.803 3.665 ( -1.078 0.000 1.429) 1.790 3.703 ( 1.703 0.000 0.123) 1.707 3.714 ( 3.681 0.000 -2.640) 4.530 3.721 ( -0.052 0.000 0.407) 0.410 3.729 ( -1.588 0.000 -2.110) 2.640 3.748 ( 0.154 0.000 -0.032) 0.157 3.765 ( -0.177 0.000 -3.337) 3.342 3.852 ( -2.392 0.000 3.494) 4.235 3.929 ( 2.390 0.000 -2.773) 3.661 3.961 ( -3.931 0.000 5.561) 6.810 4.001 ( -1.653 0.000 4.662) 4.947 4.053 ( 2.559 0.000 -3.017) 3.956 4.087 ( -0.234 0.000 -2.611) 2.622 4.123 ( 2.394 0.000 1.162) 2.661 4.157 ( -0.825 0.000 0.048) 0.826 4.176 ( -2.722 0.000 -1.105) 2.938 4.179 ( 1.766 0.000 -0.099) 1.769 4.426 ( 1.146 0.000 1.145) 1.621 4.451 ( -0.607 0.000 -1.156) 1.306 4.694 ( -0.047 0.000 0.708) 0.710 4.713 ( 0.172 0.000 -1.035) 1.049 4.760 ( 0.831 0.000 0.225) 0.861 4.766 ( -0.425 0.000 -0.271) 0.504 4.796 ( -1.086 0.000 0.115) 1.092 4.799 ( 0.922 0.000 -0.100) 0.928 4.830 ( 0.285 0.000 1.536) 1.562 4.858 ( -0.227 0.000 -1.013) 1.039 5.001 ( 0.446 0.000 0.398) 0.598 5.012 ( -0.180 0.000 -0.666) 0.690 5.080 ( -0.360 0.000 1.062) 1.121 5.104 ( 0.501 0.000 -1.074) 1.185 5.163 ( -0.420 0.000 0.199) 0.465 5.164 ( 0.264 0.000 -0.016) 0.265 5.234 ( 0.078 0.000 0.247) 0.260 5.241 ( -0.021 0.000 -0.337) 0.337 5.251 ( 0.297 0.000 0.361) 0.467 5.258 ( -0.211 0.000 -0.277) 0.348 5.287 ( -0.044 0.000 0.032) 0.054 5.287 ( 0.386 0.000 0.044) 0.388 5.307 ( 0.056 0.000 0.361) 0.365 5.315 ( 0.033 0.000 -0.330) 0.331 5.423 ( -0.008 0.000 0.304) 0.304 5.429 ( -0.001 0.000 -0.270) 0.270 5.523 ( 0.233 0.000 0.124) 0.264 5.526 ( -1.347 0.000 -0.154) 1.356 5.615 ( 0.165 0.000 0.052) 0.173 5.616 ( -0.100 0.000 -0.063) 0.118 5.672 ( 0.123 0.000 0.079) 0.146 5.673 ( -0.140 0.000 -0.059) 0.152 5.683 ( -0.020 0.000 0.200) 0.200 5.688 ( 0.005 0.000 -0.217) 0.217 5.741 ( -0.145 0.000 0.179) 0.230 5.746 ( 0.203 0.000 -0.203) 0.287 5.772 ( 1.127 0.000 0.248) 1.154 5.775 ( -0.785 0.000 -0.052) 0.787 5.782 ( 0.168 0.000 -0.018) 0.169 5.782 ( 0.124 0.000 -0.083) 0.149 5.832 ( 0.337 0.000 1.022) 1.077 5.851 ( 0.543 0.000 0.096) 0.551 5.855 ( -0.218 0.000 -0.330) 0.395 5.862 ( -0.889 0.000 -0.315) 0.943 5.863 ( -0.900 0.000 -0.002) 0.900 5.869 ( 1.349 0.000 -0.507) 1.441 5.948 ( -0.136 0.000 1.174) 1.182 5.974 ( 0.062 0.000 -1.199) 1.201 6.082 ( -0.316 0.000 1.732) 1.760 6.121 ( 0.095 0.000 -1.822) 1.824 6.143 ( 0.100 0.000 0.804) 0.810 6.162 ( -0.082 0.000 -0.921) 0.925 6.253 ( -1.878 0.000 0.155) 1.884 6.256 ( 0.582 0.000 -0.122) 0.595 ======================= Grid point 22 (10/20) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 14.763 0.000 6.636) 16.186 0.514 ( 13.514 0.000 8.759) 16.104 0.677 ( 11.464 0.000 -4.733) 12.402 0.750 ( 5.318 0.000 -10.687) 11.937 0.841 ( -12.996 0.000 4.451) 13.737 0.863 ( -6.347 0.000 3.388) 7.195 0.917 ( 5.528 0.000 6.626) 8.629 0.955 ( -6.284 0.000 -3.019) 6.971 0.968 ( -7.346 0.000 -5.005) 8.889 1.064 ( 3.810 0.000 -3.917) 5.465 1.275 ( -7.197 0.000 0.455) 7.212 1.299 ( -8.915 0.000 1.957) 9.127 1.321 ( -3.928 0.000 0.242) 3.936 1.374 ( 4.048 0.000 -0.885) 4.144 1.403 ( 6.167 0.000 -0.122) 6.168 1.428 ( -0.311 0.000 2.407) 2.427 1.490 ( 0.454 0.000 -0.845) 0.959 1.505 ( 2.344 0.000 0.325) 2.366 1.558 ( 4.199 0.000 0.576) 4.238 1.569 ( 8.610 0.000 -2.103) 8.863 1.591 ( 9.044 0.000 1.963) 9.255 1.613 ( 3.469 0.000 -0.895) 3.582 1.688 ( -3.667 0.000 -0.360) 3.685 1.706 ( -1.153 0.000 1.723) 2.073 1.713 ( -0.669 0.000 2.464) 2.554 1.719 ( 1.636 0.000 0.815) 1.828 1.766 ( 0.373 0.000 -0.611) 0.716 1.792 ( 0.875 0.000 -0.280) 0.919 1.827 ( -1.477 0.000 -1.372) 2.016 1.850 ( -0.690 0.000 0.215) 0.722 1.894 ( -0.565 0.000 -1.108) 1.243 1.912 ( -1.177 0.000 -1.111) 1.618 1.919 ( -3.317 0.000 -1.557) 3.664 1.943 ( -3.457 0.000 -1.218) 3.665 1.989 ( -1.099 0.000 1.552) 1.902 2.006 ( -0.764 0.000 1.602) 1.775 2.040 ( 1.082 0.000 -1.236) 1.642 2.096 ( 1.742 0.000 2.242) 2.839 2.112 ( 0.820 0.000 -0.179) 0.839 2.140 ( -0.442 0.000 0.951) 1.049 2.182 ( 3.737 0.000 -4.703) 6.007 2.192 ( 1.406 0.000 -1.041) 1.750 2.210 ( 2.449 0.000 1.811) 3.046 2.227 ( 0.472 0.000 0.756) 0.891 2.258 ( -0.359 0.000 -2.690) 2.714 2.269 ( -1.581 0.000 2.637) 3.074 2.286 ( -2.564 0.000 1.219) 2.839 2.298 ( -4.399 0.000 2.071) 4.862 2.322 ( -2.014 0.000 0.758) 2.152 2.327 ( -1.700 0.000 2.534) 3.051 2.365 ( 0.311 0.000 -2.987) 3.003 2.381 ( -0.630 0.000 -1.452) 1.582 2.400 ( -3.897 0.000 -0.841) 3.987 2.424 ( -3.537 0.000 -1.185) 3.730 2.478 ( -0.011 0.000 3.050) 3.050 2.488 ( 2.669 0.000 -1.115) 2.892 2.540 ( -2.677 0.000 -2.398) 3.594 2.548 ( -2.715 0.000 0.752) 2.817 2.570 ( -3.435 0.000 -1.862) 3.907 2.595 ( -1.969 0.000 -3.175) 3.736 2.612 ( -3.686 0.000 -1.280) 3.902 2.632 ( -1.223 0.000 -1.667) 2.068 2.665 ( -0.157 0.000 3.203) 3.207 2.715 ( 0.788 0.000 1.156) 1.399 2.739 ( -1.939 0.000 -0.105) 1.942 2.758 ( 1.788 0.000 5.219) 5.517 2.764 ( -3.279 0.000 1.689) 3.689 2.804 ( 0.152 0.000 -1.539) 1.547 2.826 ( -2.320 0.000 -0.283) 2.337 2.842 ( 2.210 0.000 -3.323) 3.991 2.856 ( -0.950 0.000 1.123) 1.472 2.898 ( -0.193 0.000 -0.847) 0.869 2.902 ( -1.272 0.000 -1.181) 1.736 2.917 ( -3.532 0.000 -0.392) 3.554 2.965 ( 5.477 0.000 -0.388) 5.491 2.974 ( 2.053 0.000 2.632) 3.338 3.018 ( 1.977 0.000 -0.084) 1.979 3.046 ( -1.187 0.000 1.263) 1.733 3.071 ( 1.429 0.000 -1.479) 2.057 3.099 ( -0.038 0.000 2.091) 2.091 3.122 ( -0.454 0.000 -1.085) 1.176 3.130 ( -0.027 0.000 -1.522) 1.522 3.212 ( 2.668 0.000 3.438) 4.352 3.265 ( 2.080 0.000 0.358) 2.111 3.270 ( -1.143 0.000 1.608) 1.972 3.280 ( -2.250 0.000 -4.239) 4.799 3.288 ( 2.301 0.000 0.741) 2.418 3.335 ( -1.280 0.000 1.080) 1.675 3.370 ( 4.236 0.000 -2.931) 5.151 3.392 ( -1.032 0.000 3.246) 3.406 3.464 ( 1.144 0.000 0.694) 1.338 3.514 ( -1.788 0.000 6.517) 6.758 3.541 ( -0.084 0.000 -1.424) 1.427 3.568 ( 1.318 0.000 -0.727) 1.505 3.587 ( 4.328 0.000 -4.116) 5.973 3.633 ( 0.420 0.000 0.740) 0.851 3.637 ( 0.751 0.000 1.532) 1.706 3.677 ( -0.231 0.000 -1.938) 1.952 3.697 ( -1.440 0.000 0.165) 1.449 3.731 ( 0.515 0.000 -0.684) 0.856 3.733 ( 1.927 0.000 -1.145) 2.241 3.741 ( -1.146 0.000 -0.337) 1.194 3.805 ( 3.476 0.000 -2.053) 4.037 3.808 ( 4.272 0.000 -2.991) 5.215 3.848 ( 2.693 0.000 -0.151) 2.697 3.868 ( -5.375 0.000 3.238) 6.275 3.885 ( -2.370 0.000 2.433) 3.397 3.901 ( -4.706 0.000 5.592) 7.309 4.023 ( -2.394 0.000 -2.741) 3.639 4.029 ( -1.317 0.000 0.659) 1.473 4.037 ( -0.769 0.000 0.212) 0.797 4.126 ( -4.233 0.000 0.620) 4.278 4.187 ( 2.971 0.000 -2.433) 3.841 4.190 ( 1.856 0.000 1.414) 2.333 4.411 ( -1.936 0.000 1.383) 2.379 4.416 ( -1.561 0.000 -1.080) 1.899 4.699 ( 0.299 0.000 0.470) 0.557 4.713 ( -0.173 0.000 -0.669) 0.691 4.761 ( -0.416 0.000 0.655) 0.776 4.764 ( -0.002 0.000 -0.059) 0.059 4.791 ( 0.181 0.000 -0.372) 0.413 4.800 ( -0.395 0.000 -0.531) 0.661 4.853 ( 0.867 0.000 0.924) 1.267 4.866 ( 0.430 0.000 -0.128) 0.449 4.994 ( -0.789 0.000 0.429) 0.898 5.005 ( -0.274 0.000 -1.041) 1.077 5.099 ( 1.544 0.000 0.674) 1.685 5.126 ( 0.585 0.000 -0.497) 0.767 5.165 ( 1.076 0.000 -0.237) 1.102 5.173 ( 0.547 0.000 0.116) 0.559 5.209 ( -2.122 0.000 0.643) 2.217 5.223 ( -1.839 0.000 -0.502) 1.906 5.249 ( 0.246 0.000 0.088) 0.261 5.253 ( 1.136 0.000 0.060) 1.137 5.289 ( -0.724 0.000 0.111) 0.732 5.296 ( -0.669 0.000 0.066) 0.672 5.341 ( 1.717 0.000 0.472) 1.780 5.365 ( 2.087 0.000 -0.782) 2.228 5.406 ( -0.997 0.000 0.137) 1.006 5.415 ( -0.854 0.000 -0.037) 0.855 5.570 ( 1.621 0.000 0.785) 1.802 5.590 ( -0.004 0.000 -0.651) 0.651 5.624 ( 0.450 0.000 0.910) 1.015 5.639 ( 1.818 0.000 -1.371) 2.277 5.664 ( -0.329 0.000 0.167) 0.369 5.668 ( -0.232 0.000 -0.237) 0.332 5.700 ( 0.699 0.000 0.536) 0.881 5.709 ( 0.799 0.000 -0.508) 0.946 5.737 ( -0.035 0.000 0.190) 0.193 5.749 ( -0.072 0.000 -0.418) 0.424 5.765 ( -0.054 0.000 0.261) 0.266 5.777 ( -0.394 0.000 -0.073) 0.401 5.794 ( 0.437 0.000 0.010) 0.437 5.795 ( 0.118 0.000 -0.169) 0.206 5.843 ( -0.002 0.000 0.852) 0.852 5.851 ( 0.512 0.000 0.292) 0.589 5.855 ( 0.662 0.000 -1.004) 1.202 5.882 ( 0.295 0.000 -0.666) 0.729 5.906 ( 0.619 0.000 0.339) 0.706 5.911 ( 2.656 0.000 -2.841) 3.890 5.940 ( -0.049 0.000 0.889) 0.890 5.966 ( -0.405 0.000 -1.169) 1.237 6.083 ( 0.344 0.000 1.456) 1.496 6.123 ( -0.002 0.000 -1.630) 1.630 6.159 ( 1.412 0.000 0.727) 1.589 6.168 ( 0.884 0.000 -0.941) 1.291 6.189 ( -2.189 0.000 1.261) 2.526 6.228 ( -2.496 0.000 -0.157) 2.501 ======================= Grid point 23 (11/20) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( -14.865 0.000 7.117) 16.480 0.518 ( -14.272 0.000 7.414) 16.083 0.652 ( -10.992 0.000 -5.221) 12.169 0.760 ( -3.045 0.000 -8.258) 8.801 0.851 ( 11.208 0.000 0.498) 11.219 0.853 ( 1.072 0.000 7.372) 7.450 0.903 ( -0.392 0.000 2.974) 3.000 0.931 ( 8.223 0.000 -3.124) 8.796 0.981 ( 7.735 0.000 -3.065) 8.320 1.102 ( -5.385 0.000 -5.048) 7.381 1.268 ( 9.902 0.000 1.580) 10.027 1.303 ( 5.514 0.000 1.314) 5.669 1.335 ( -2.374 0.000 -1.483) 2.800 1.353 ( 3.213 0.000 1.161) 3.416 1.403 ( -0.120 0.000 0.240) 0.268 1.450 ( -7.814 0.000 0.738) 7.849 1.455 ( -0.199 0.000 1.447) 1.460 1.497 ( -5.384 0.000 0.755) 5.437 1.544 ( -4.697 0.000 -0.265) 4.705 1.590 ( -3.909 0.000 1.277) 4.113 1.595 ( -2.576 0.000 -2.403) 3.523 1.626 ( -8.416 0.000 -0.620) 8.438 1.659 ( 0.755 0.000 1.479) 1.660 1.715 ( 1.849 0.000 0.358) 1.883 1.721 ( -5.154 0.000 1.262) 5.307 1.721 ( 1.455 0.000 1.646) 2.197 1.779 ( 2.231 0.000 -1.787) 2.858 1.804 ( 0.216 0.000 0.195) 0.291 1.842 ( 2.552 0.000 -0.676) 2.640 1.856 ( 1.619 0.000 0.251) 1.639 1.866 ( 1.485 0.000 -2.131) 2.597 1.885 ( 2.392 0.000 -0.367) 2.419 1.933 ( -1.424 0.000 -1.041) 1.764 1.944 ( 7.248 0.000 -0.611) 7.274 2.016 ( 1.720 0.000 -0.247) 1.737 2.028 ( -0.594 0.000 0.209) 0.630 2.030 ( -5.899 0.000 -0.685) 5.938 2.096 ( -1.429 0.000 -0.091) 1.432 2.103 ( -2.138 0.000 2.390) 3.207 2.129 ( 3.057 0.000 1.416) 3.369 2.145 ( -1.330 0.000 0.460) 1.407 2.158 ( -3.648 0.000 -0.833) 3.742 2.176 ( -0.778 0.000 2.191) 2.325 2.204 ( 0.267 0.000 1.083) 1.115 2.262 ( 0.560 0.000 1.516) 1.616 2.283 ( 1.998 0.000 1.666) 2.601 2.290 ( 0.420 0.000 0.846) 0.945 2.343 ( 3.696 0.000 -2.915) 4.707 2.356 ( 2.195 0.000 -2.197) 3.106 2.358 ( 0.603 0.000 -1.261) 1.397 2.376 ( 1.823 0.000 -2.421) 3.030 2.393 ( 4.412 0.000 1.616) 4.699 2.398 ( 2.182 0.000 -3.194) 3.868 2.428 ( 3.244 0.000 -1.538) 3.590 2.459 ( -1.063 0.000 1.114) 1.540 2.468 ( -0.289 0.000 2.487) 2.504 2.533 ( 0.357 0.000 -0.142) 0.384 2.541 ( -0.262 0.000 0.297) 0.396 2.555 ( 1.401 0.000 -2.040) 2.475 2.557 ( 1.463 0.000 0.618) 1.588 2.614 ( 4.624 0.000 0.986) 4.728 2.643 ( 1.072 0.000 -3.501) 3.662 2.702 ( 4.766 0.000 1.798) 5.094 2.706 ( -0.712 0.000 -0.481) 0.859 2.725 ( 0.242 0.000 0.477) 0.535 2.754 ( -0.215 0.000 2.223) 2.233 2.770 ( -0.029 0.000 2.137) 2.137 2.783 ( -0.220 0.000 0.472) 0.521 2.844 ( -2.153 0.000 -0.622) 2.241 2.850 ( 0.601 0.000 -0.630) 0.870 2.864 ( 1.543 0.000 1.056) 1.870 2.880 ( 0.070 0.000 -1.787) 1.788 2.917 ( 2.561 0.000 -0.029) 2.561 2.921 ( 4.734 0.000 -3.628) 5.964 2.991 ( -5.390 0.000 -1.431) 5.577 3.010 ( -1.012 0.000 0.868) 1.333 3.014 ( 0.056 0.000 -0.378) 0.383 3.056 ( -1.638 0.000 -0.262) 1.659 3.089 ( -0.293 0.000 -1.629) 1.655 3.104 ( 1.577 0.000 1.344) 2.072 3.133 ( 1.159 0.000 -0.823) 1.421 3.134 ( 1.757 0.000 -3.470) 3.889 3.199 ( -0.566 0.000 2.783) 2.840 3.233 ( -2.355 0.000 2.338) 3.318 3.252 ( -0.878 0.000 3.717) 3.819 3.262 ( 0.344 0.000 0.848) 0.915 3.290 ( -0.023 0.000 0.843) 0.844 3.320 ( -6.113 0.000 -1.547) 6.306 3.364 ( 2.068 0.000 -0.295) 2.089 3.447 ( -1.817 0.000 -1.754) 2.525 3.476 ( -0.535 0.000 -1.000) 1.134 3.476 ( -3.152 0.000 4.492) 5.487 3.523 ( 1.925 0.000 5.880) 6.187 3.529 ( -6.750 0.000 -0.676) 6.784 3.591 ( 4.538 0.000 0.220) 4.544 3.620 ( 1.298 0.000 -2.263) 2.608 3.636 ( -2.286 0.000 -0.405) 2.321 3.654 ( -1.077 0.000 1.873) 2.161 3.703 ( -2.364 0.000 2.662) 3.560 3.720 ( -2.620 0.000 -0.042) 2.621 3.743 ( -0.713 0.000 -1.755) 1.895 3.754 ( 2.563 0.000 -2.371) 3.491 3.759 ( -1.532 0.000 -0.077) 1.534 3.772 ( -3.239 0.000 0.585) 3.291 3.873 ( 1.485 0.000 -2.623) 3.014 3.929 ( 1.522 0.000 -0.968) 1.803 3.943 ( 0.362 0.000 3.643) 3.661 3.970 ( 4.449 0.000 -3.095) 5.419 3.980 ( 3.810 0.000 0.974) 3.933 4.022 ( 0.518 0.000 -0.755) 0.915 4.048 ( 4.081 0.000 -2.121) 4.599 4.086 ( 1.647 0.000 4.731) 5.010 4.150 ( -3.856 0.000 1.027) 3.990 4.221 ( -1.386 0.000 -1.588) 2.108 4.393 ( 1.260 0.000 1.106) 1.676 4.431 ( 2.032 0.000 -0.565) 2.109 4.700 ( -0.259 0.000 0.575) 0.630 4.709 ( 0.012 0.000 -0.579) 0.579 4.761 ( 0.185 0.000 0.401) 0.442 4.768 ( 0.438 0.000 -0.065) 0.442 4.791 ( -0.429 0.000 -0.467) 0.634 4.793 ( 0.107 0.000 -0.026) 0.110 4.855 ( -0.803 0.000 0.869) 1.183 4.868 ( -0.265 0.000 -0.319) 0.415 4.989 ( 0.457 0.000 0.368) 0.586 5.008 ( 0.473 0.000 -0.848) 0.971 5.108 ( -1.321 0.000 1.053) 1.689 5.114 ( -1.083 0.000 -0.708) 1.293 5.166 ( -0.534 0.000 -0.183) 0.564 5.175 ( -0.724 0.000 -0.039) 0.726 5.210 ( 1.985 0.000 0.637) 2.084 5.223 ( 1.861 0.000 -0.558) 1.943 5.250 ( -0.909 0.000 0.007) 0.910 5.251 ( -0.298 0.000 0.203) 0.360 5.292 ( 0.608 0.000 -0.155) 0.627 5.296 ( 0.791 0.000 0.182) 0.812 5.346 ( -1.679 0.000 0.841) 1.878 5.355 ( -2.410 0.000 -0.807) 2.542 5.410 ( 0.835 0.000 -0.257) 0.873 5.412 ( 0.947 0.000 0.211) 0.970 5.574 ( -1.804 0.000 0.791) 1.970 5.588 ( 0.053 0.000 -0.796) 0.797 5.616 ( -0.607 0.000 0.727) 0.947 5.646 ( -1.225 0.000 -1.110) 1.653 5.663 ( 0.242 0.000 0.169) 0.295 5.668 ( 0.307 0.000 -0.214) 0.374 5.699 ( -0.749 0.000 0.428) 0.862 5.714 ( -0.531 0.000 -0.569) 0.779 5.740 ( 0.158 0.000 0.380) 0.411 5.744 ( -0.016 0.000 -0.564) 0.564 5.771 ( -0.306 0.000 -0.297) 0.427 5.772 ( 0.678 0.000 0.406) 0.791 5.793 ( -0.442 0.000 -0.018) 0.442 5.797 ( -0.144 0.000 -0.222) 0.265 5.833 ( -0.479 0.000 0.756) 0.894 5.860 ( -1.110 0.000 -0.334) 1.159 5.863 ( -0.217 0.000 0.925) 0.950 5.871 ( -0.563 0.000 -2.547) 2.609 5.890 ( -1.213 0.000 -0.248) 1.238 5.910 ( -1.936 0.000 -0.052) 1.937 5.945 ( 0.142 0.000 0.935) 0.946 5.968 ( 0.336 0.000 -1.661) 1.695 6.089 ( -0.064 0.000 1.531) 1.532 6.121 ( -0.055 0.000 -2.032) 2.033 6.150 ( -0.802 0.000 0.731) 1.085 6.175 ( -1.289 0.000 -0.676) 1.456 6.212 ( 2.433 0.000 -0.966) 2.618 6.219 ( 3.030 0.000 0.840) 3.144 ======================= Grid point 24 (12/20) ======================= q-point: ( 0.00 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( -0.095 7.965 11.435) 13.936 0.502 ( 1.661 10.643 12.533) 16.526 0.634 ( -0.460 8.645 -8.487) 12.124 0.709 ( 0.628 12.157 6.687) 13.889 0.768 ( -1.686 9.400 -3.414) 10.142 0.953 ( -0.580 -0.168 -6.439) 6.468 1.008 ( -0.258 -2.056 4.055) 4.554 1.107 ( 1.962 -0.013 -4.479) 4.890 1.205 ( -0.946 -0.871 0.508) 1.383 1.212 ( -4.270 0.558 0.522) 4.337 1.243 ( 1.989 -0.659 0.829) 2.253 1.259 ( -0.507 0.827 0.206) 0.992 1.282 ( -0.082 1.526 0.065) 1.529 1.316 ( 3.380 2.855 -3.370) 5.562 1.379 ( 1.262 -0.944 1.244) 2.007 1.391 ( -0.927 -1.339 1.462) 2.189 1.428 ( -1.697 -2.026 -1.583) 3.081 1.452 ( -0.166 -2.989 -2.095) 3.654 1.509 ( -1.387 0.622 0.102) 1.524 1.512 ( 0.795 -2.520 0.431) 2.677 1.568 ( 1.775 0.097 -0.430) 1.829 1.575 ( 0.080 0.483 -0.494) 0.696 1.592 ( 1.904 0.508 0.095) 1.973 1.608 ( -2.626 0.691 -1.402) 3.056 1.721 ( -0.502 -1.924 1.579) 2.539 1.743 ( 1.146 -2.879 -0.659) 3.168 1.805 ( -0.491 1.236 1.568) 2.056 1.807 ( 1.449 0.540 0.818) 1.749 1.847 ( 0.085 1.850 -0.390) 1.892 1.907 ( 0.960 -2.155 0.180) 2.366 1.911 ( -2.350 3.989 -4.313) 6.328 1.927 ( -0.821 0.212 -0.212) 0.874 1.969 ( -1.049 1.363 0.417) 1.770 1.987 ( 0.977 0.462 2.285) 2.528 1.998 ( -1.176 1.444 -1.010) 2.119 2.023 ( -0.859 -0.217 -0.866) 1.239 2.044 ( 3.924 1.500 1.281) 4.392 2.084 ( 0.135 -0.170 -0.038) 0.221 2.110 ( 1.452 -1.442 -0.350) 2.076 2.125 ( -2.530 -0.318 -0.560) 2.611 2.139 ( 1.169 0.580 0.813) 1.538 2.150 ( -0.744 0.041 0.176) 0.765 2.178 ( 0.854 -1.259 -0.955) 1.796 2.217 ( -1.233 0.941 -2.486) 2.931 2.252 ( 0.562 -0.217 2.905) 2.967 2.281 ( 0.567 -1.849 1.274) 2.316 2.305 ( 0.536 0.035 0.262) 0.597 2.331 ( -0.293 -1.030 -0.457) 1.165 2.348 ( -0.352 -1.418 -0.210) 1.476 2.374 ( -0.286 -2.523 0.570) 2.603 2.394 ( -2.423 -2.348 -1.708) 3.782 2.408 ( 0.328 -1.078 0.049) 1.128 2.420 ( 1.024 -0.913 -0.682) 1.532 2.464 ( -0.586 0.283 -0.238) 0.693 2.468 ( 0.918 0.591 -1.281) 1.683 2.500 ( -0.297 -0.290 -1.258) 1.325 2.523 ( 1.351 -1.232 1.573) 2.412 2.558 ( -0.825 -0.172 -0.636) 1.055 2.588 ( 1.581 -1.176 2.641) 3.295 2.632 ( 0.653 -0.696 -0.278) 0.993 2.660 ( 1.430 0.557 1.209) 1.954 2.689 ( -0.158 1.744 0.866) 1.953 2.705 ( 1.024 -0.284 1.207) 1.609 2.720 ( -1.142 -1.538 0.365) 1.950 2.732 ( -4.311 -2.145 1.563) 5.062 2.757 ( -1.579 -4.089 -0.611) 4.426 2.768 ( 1.069 -2.665 0.899) 3.009 2.799 ( 0.924 -0.100 1.525) 1.786 2.808 ( 1.616 -1.184 0.080) 2.005 2.837 ( 0.668 -0.157 0.823) 1.072 2.849 ( -1.078 -1.765 -2.380) 3.153 2.872 ( -0.780 -1.159 -2.162) 2.575 2.906 ( -1.287 -1.342 0.616) 1.958 2.936 ( 1.682 -1.830 -0.044) 2.486 2.946 ( -1.922 -1.101 1.066) 2.458 2.982 ( 0.414 0.958 -1.507) 1.833 3.001 ( -0.304 -0.736 0.701) 1.061 3.036 ( 0.043 -3.370 0.976) 3.509 3.058 ( -1.341 -3.021 -0.448) 3.335 3.065 ( -0.587 -0.527 -3.089) 3.188 3.093 ( 0.013 2.071 2.398) 3.168 3.134 ( -0.813 -0.297 2.595) 2.735 3.157 ( -1.277 1.518 -2.066) 2.864 3.192 ( 1.167 0.943 -1.194) 1.917 3.223 ( -0.141 -2.885 1.212) 3.132 3.260 ( 0.689 -0.491 0.076) 0.849 3.310 ( 3.378 0.248 -2.793) 4.390 3.319 ( -0.248 0.876 -1.439) 1.703 3.365 ( -0.727 -1.682 -0.178) 1.841 3.394 ( -0.065 -0.739 -1.980) 2.115 3.449 ( 3.150 0.347 0.041) 3.170 3.468 ( -1.094 1.106 -0.723) 1.715 3.509 ( -0.644 -1.439 3.637) 3.964 3.548 ( 2.937 0.203 1.547) 3.325 3.571 ( -2.668 -0.943 -0.971) 2.992 3.595 ( 0.302 -1.595 -3.084) 3.485 3.628 ( -0.976 0.041 2.074) 2.293 3.664 ( 0.755 -0.765 0.397) 1.146 3.678 ( 2.657 -1.850 0.852) 3.347 3.708 ( -1.196 -1.364 -1.622) 2.434 3.731 ( -0.225 1.164 -0.271) 1.216 3.736 ( 1.975 1.865 -1.041) 2.909 3.753 ( 1.612 1.096 0.717) 2.077 3.794 ( -1.171 1.323 -2.640) 3.177 3.864 ( -2.518 1.135 3.880) 4.763 3.911 ( 0.046 -1.997 4.040) 4.507 3.951 ( -2.896 -0.783 4.219) 5.177 3.984 ( 1.045 -2.117 1.679) 2.897 3.997 ( -3.707 -1.052 4.483) 5.911 4.046 ( 0.854 -1.441 -2.450) 2.968 4.069 ( 0.318 -1.960 -1.980) 2.804 4.109 ( 2.517 -1.729 -2.317) 3.833 4.155 ( 1.430 1.509 0.608) 2.166 4.185 ( -1.274 1.200 -1.674) 2.422 4.409 ( 0.622 -1.433 0.980) 1.844 4.432 ( -0.528 -1.761 -1.097) 2.141 4.688 ( -0.037 -0.505 0.739) 0.896 4.707 ( 0.063 -0.532 -0.986) 1.122 4.757 ( 0.293 -0.359 0.469) 0.659 4.766 ( -0.323 -0.024 -0.429) 0.537 4.801 ( -0.953 0.429 0.071) 1.047 4.803 ( 0.792 0.228 -0.090) 0.829 4.822 ( 0.473 -0.738 1.215) 1.498 4.846 ( -0.242 -1.211 -0.949) 1.557 5.004 ( -0.058 0.432 0.487) 0.654 5.015 ( 0.110 0.477 -0.562) 0.745 5.110 ( -0.283 2.525 0.802) 2.664 5.127 ( 0.478 1.982 -0.833) 2.203 5.158 ( -0.380 -0.420 0.198) 0.600 5.160 ( 0.159 -0.517 -0.002) 0.541 5.217 ( -0.363 -1.408 0.217) 1.470 5.223 ( 0.379 -1.376 -0.277) 1.454 5.235 ( -0.062 -0.855 0.291) 0.905 5.241 ( 0.072 -0.629 -0.274) 0.690 5.305 ( -0.436 0.196 0.264) 0.546 5.312 ( 0.822 0.669 -0.287) 1.098 5.320 ( -1.045 1.309 0.192) 1.687 5.325 ( 0.679 1.837 -0.165) 1.966 5.437 ( 0.154 0.645 0.938) 1.149 5.460 ( -0.169 0.269 -1.229) 1.269 5.530 ( -0.067 0.881 0.207) 0.908 5.535 ( 0.091 1.035 -0.185) 1.055 5.617 ( -0.065 -0.270 0.340) 0.439 5.630 ( 0.114 0.168 -0.839) 0.863 5.681 ( -0.117 0.129 0.125) 0.214 5.684 ( -0.478 0.069 -0.062) 0.487 5.686 ( 0.208 0.177 0.092) 0.288 5.690 ( 0.217 0.026 -0.201) 0.296 5.751 ( 0.019 0.998 0.070) 1.000 5.757 ( -0.264 1.397 -0.455) 1.493 5.772 ( -0.319 0.054 0.325) 0.459 5.778 ( 0.656 0.002 -0.137) 0.670 5.783 ( -0.161 0.586 0.302) 0.678 5.790 ( 0.232 0.633 -0.341) 0.756 5.835 ( 0.353 0.203 0.566) 0.697 5.846 ( -0.257 -0.316 -0.441) 0.601 5.884 ( -0.698 2.245 0.462) 2.396 5.886 ( 0.650 2.400 0.388) 2.516 5.897 ( -0.025 2.451 -0.458) 2.494 5.899 ( 0.040 1.645 -0.640) 1.766 5.952 ( 0.004 0.393 0.643) 0.754 5.970 ( 0.037 -0.219 -0.907) 0.934 6.087 ( -0.250 0.430 1.352) 1.441 6.117 ( 0.130 -0.471 -1.305) 1.394 6.147 ( 0.273 0.292 0.749) 0.849 6.164 ( -0.085 -1.365 -0.516) 1.461 6.212 ( -0.511 -2.998 -0.150) 3.045 6.220 ( 0.069 -2.754 -0.675) 2.837 ======================= Grid point 25 (13/20) ======================= q-point: ( 0.33 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 11.972 5.034 5.614) 14.149 0.617 ( 8.430 10.628 5.435) 14.613 0.727 ( 5.964 2.500 -6.276) 9.012 0.805 ( 2.995 6.788 -4.001) 8.430 0.847 ( -8.336 2.869 1.289) 8.910 0.903 ( -10.840 2.903 0.885) 11.257 0.938 ( -2.220 1.601 -2.235) 3.534 0.991 ( -8.073 3.442 -1.751) 8.950 1.014 ( 5.066 4.600 1.452) 6.995 1.063 ( 8.509 2.483 1.304) 8.959 1.279 ( -1.879 -1.051 0.865) 2.320 1.296 ( -7.507 -0.804 2.558) 7.972 1.329 ( -5.721 0.005 -1.690) 5.965 1.359 ( 0.789 -1.395 -0.574) 1.702 1.420 ( 7.305 1.294 0.813) 7.463 1.443 ( 0.951 -0.718 -0.693) 1.378 1.475 ( 0.209 -0.122 1.483) 1.503 1.514 ( 3.846 -0.727 -0.738) 3.983 1.532 ( 3.633 -1.826 -0.215) 4.071 1.559 ( 7.125 -0.871 -1.151) 7.270 1.583 ( 2.081 -2.745 1.258) 3.667 1.621 ( 4.162 -0.030 0.514) 4.194 1.666 ( 5.082 -1.208 -0.109) 5.225 1.684 ( -1.260 0.174 0.964) 1.596 1.706 ( 1.791 2.052 0.459) 2.762 1.731 ( 0.630 -0.930 -1.430) 1.819 1.774 ( -2.500 2.624 0.946) 3.746 1.816 ( -0.374 0.224 -1.823) 1.875 1.842 ( -0.742 2.152 0.654) 2.368 1.863 ( -5.149 1.211 -0.082) 5.290 1.895 ( -0.681 -0.525 0.084) 0.864 1.902 ( -1.965 0.628 -2.032) 2.895 1.932 ( -1.000 1.191 -0.254) 1.576 1.973 ( 0.962 0.206 0.638) 1.172 1.985 ( -2.544 0.626 2.382) 3.541 2.001 ( -1.078 -1.937 -0.194) 2.225 2.038 ( 0.241 2.044 -0.136) 2.063 2.085 ( 0.646 -0.128 -0.636) 0.915 2.107 ( -1.843 0.537 1.297) 2.317 2.125 ( 2.877 -2.133 -1.524) 3.892 2.150 ( -0.137 -1.386 0.467) 1.469 2.175 ( 0.131 -3.097 0.012) 3.100 2.205 ( -2.193 -3.037 1.603) 4.075 2.211 ( 0.259 0.328 -0.159) 0.447 2.231 ( -3.904 0.056 -0.668) 3.961 2.273 ( -1.024 -0.825 0.083) 1.317 2.282 ( -0.311 -0.922 -0.316) 1.023 2.306 ( -0.600 -0.211 1.425) 1.561 2.328 ( -1.450 0.468 -1.866) 2.409 2.333 ( -0.657 -0.817 0.269) 1.082 2.364 ( 0.834 0.172 -2.111) 2.276 2.379 ( 0.238 0.298 -1.572) 1.618 2.421 ( 0.064 2.033 1.670) 2.632 2.448 ( -2.309 0.676 -0.340) 2.430 2.469 ( 0.543 -2.129 0.399) 2.233 2.489 ( -1.825 0.586 -0.193) 1.926 2.513 ( -1.584 -0.027 -0.249) 1.604 2.542 ( -1.058 -0.547 1.603) 1.997 2.558 ( -1.502 -1.270 -1.525) 2.489 2.589 ( -2.629 -0.004 -1.926) 3.259 2.621 ( -2.339 0.934 -0.883) 2.669 2.641 ( 0.012 -1.844 1.987) 2.711 2.648 ( -2.930 1.106 -0.530) 3.176 2.697 ( -2.957 -2.548 -0.980) 4.024 2.735 ( 0.124 -1.351 2.132) 2.527 2.744 ( -1.782 -1.453 -1.117) 2.556 2.754 ( 0.767 -0.825 0.448) 1.213 2.785 ( 0.562 -1.055 0.963) 1.536 2.807 ( -0.570 -1.366 1.635) 2.205 2.826 ( 0.097 -1.879 0.676) 1.999 2.838 ( -0.042 -1.910 -3.016) 3.570 2.855 ( -0.595 -3.068 -1.046) 3.295 2.887 ( 0.274 -1.280 -1.528) 2.012 2.893 ( -2.698 -1.137 0.088) 2.930 2.968 ( 3.108 -0.058 -1.199) 3.332 2.979 ( 1.119 -0.074 1.105) 1.574 3.004 ( 0.383 -2.186 -1.003) 2.436 3.036 ( 1.373 -2.332 0.533) 2.759 3.056 ( -0.605 0.776 2.206) 2.415 3.071 ( 1.199 -0.915 -1.730) 2.295 3.119 ( -0.552 -0.817 1.972) 2.204 3.142 ( -0.151 -0.888 -0.113) 0.908 3.197 ( 1.512 -0.196 0.884) 1.762 3.246 ( -0.048 -1.629 -0.253) 1.650 3.261 ( 0.706 -1.149 1.268) 1.851 3.289 ( 1.572 1.575 -0.006) 2.225 3.306 ( -0.298 1.366 0.357) 1.443 3.340 ( -0.103 0.004 0.704) 0.712 3.371 ( 4.295 0.025 -2.838) 5.148 3.411 ( 0.839 0.641 3.548) 3.702 3.455 ( -0.204 0.106 0.637) 0.677 3.504 ( -1.734 -0.987 4.903) 5.293 3.543 ( 3.939 -1.371 -1.042) 4.299 3.558 ( -2.659 0.540 -1.821) 3.268 3.583 ( 0.376 -1.542 0.626) 1.707 3.601 ( 2.474 -0.241 -0.780) 2.605 3.634 ( 1.799 -0.937 -2.220) 3.007 3.678 ( -2.230 -0.523 -4.761) 5.283 3.697 ( 0.628 -0.158 1.764) 1.879 3.716 ( 1.001 -0.811 -1.150) 1.727 3.736 ( -0.024 0.631 0.058) 0.635 3.770 ( -1.162 1.093 -0.462) 1.661 3.804 ( 5.123 -0.110 -0.779) 5.183 3.816 ( 2.090 0.883 -0.267) 2.284 3.845 ( 1.980 -0.264 1.254) 2.358 3.878 ( -2.181 0.476 1.501) 2.690 3.884 ( -1.864 -0.592 3.133) 3.693 3.888 ( -3.176 0.401 2.094) 3.825 4.020 ( -0.044 -0.028 -1.574) 1.575 4.030 ( -0.135 0.242 -0.251) 0.374 4.049 ( -1.942 1.176 -0.044) 2.271 4.109 ( -2.485 -0.930 0.032) 2.653 4.186 ( 2.062 0.012 -1.549) 2.579 4.193 ( 1.310 0.418 0.920) 1.655 4.392 ( -1.857 -1.582 1.133) 2.690 4.398 ( -1.506 -1.757 -0.890) 2.479 4.693 ( 0.296 -0.477 0.517) 0.763 4.707 ( -0.053 -0.532 -0.699) 0.880 4.756 ( -0.398 -0.489 1.027) 1.205 4.767 ( 0.168 0.108 -0.388) 0.436 4.787 ( 0.186 -0.147 -0.172) 0.293 4.802 ( -0.563 0.006 -0.517) 0.764 4.846 ( 0.724 -0.670 0.650) 1.182 4.856 ( 0.533 -1.114 -0.251) 1.260 4.993 ( -0.524 0.302 0.520) 0.798 5.011 ( -0.406 0.640 -0.785) 1.091 5.125 ( 1.343 2.026 0.343) 2.454 5.142 ( 0.100 0.985 -0.061) 0.992 5.165 ( 1.097 -0.085 0.038) 1.101 5.171 ( 0.981 0.015 -0.165) 0.995 5.202 ( -1.183 -0.930 0.231) 1.522 5.210 ( -1.488 -1.291 -0.166) 1.977 5.251 ( 1.471 -0.090 0.145) 1.480 5.263 ( 1.233 -0.245 -0.051) 1.258 5.286 ( -1.113 0.897 -0.198) 1.443 5.295 ( -1.430 0.751 0.191) 1.626 5.342 ( 1.289 0.156 0.467) 1.380 5.361 ( 1.914 0.071 -0.514) 1.983 5.410 ( -1.449 0.310 0.210) 1.497 5.422 ( -1.650 0.407 -0.078) 1.701 5.562 ( 1.416 -0.407 0.444) 1.539 5.575 ( 0.995 -1.017 -0.376) 1.472 5.615 ( -0.594 -0.679 0.348) 0.967 5.624 ( 0.649 -1.048 -0.647) 1.392 5.674 ( -0.246 0.590 -0.004) 0.639 5.676 ( -0.281 0.558 -0.007) 0.625 5.708 ( 0.861 0.406 0.090) 0.956 5.714 ( 0.744 0.366 -0.089) 0.834 5.738 ( -0.270 0.208 0.161) 0.377 5.745 ( -0.233 0.101 -0.107) 0.275 5.782 ( 0.328 1.559 0.172) 1.603 5.789 ( 0.752 1.620 0.069) 1.787 5.799 ( 0.487 0.002 0.309) 0.577 5.815 ( 0.557 -0.190 -0.383) 0.702 5.839 ( -0.233 0.216 0.345) 0.469 5.852 ( 0.556 0.305 -0.139) 0.649 5.868 ( -0.482 1.681 -0.338) 1.781 5.886 ( 0.486 0.012 -0.848) 0.977 5.915 ( 1.533 1.457 0.009) 2.115 5.925 ( 0.820 0.771 -0.049) 1.127 5.943 ( -0.635 0.977 0.576) 1.300 5.959 ( -0.719 -0.390 -0.791) 1.138 6.082 ( -0.090 0.017 0.967) 0.971 6.108 ( -0.652 -0.996 -0.979) 1.542 6.157 ( -0.132 -0.994 0.977) 1.400 6.163 ( 0.535 -0.761 0.470) 1.042 6.181 ( -0.776 -0.535 -1.110) 1.456 6.206 ( -1.187 -1.932 -0.472) 2.317 ======================= Grid point 26 (14/20) ======================= q-point: (-0.33 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( -11.841 4.755 6.016) 14.107 0.607 ( -9.961 7.927 3.867) 13.305 0.751 ( -7.589 7.905 -4.235) 11.748 0.804 ( -3.539 4.497 -6.204) 8.440 0.854 ( 8.919 2.178 2.810) 9.601 0.891 ( 12.983 2.640 1.786) 13.368 0.910 ( 5.692 1.588 -2.445) 6.395 0.992 ( 4.109 3.624 -1.796) 5.766 1.013 ( -7.781 6.860 2.547) 10.682 1.102 ( -4.372 0.018 -1.488) 4.618 1.279 ( 10.253 0.088 2.296) 10.508 1.302 ( 2.770 -0.582 -0.765) 2.932 1.336 ( -1.088 0.198 0.243) 1.132 1.357 ( 1.684 -2.195 -1.479) 3.138 1.404 ( -2.848 1.517 1.053) 3.395 1.447 ( -4.797 -0.274 -0.097) 4.806 1.477 ( -1.284 -1.001 1.516) 2.224 1.490 ( -4.264 -1.091 0.870) 4.486 1.531 ( -2.235 -1.583 -0.510) 2.786 1.574 ( -2.608 -1.862 -1.125) 3.397 1.607 ( -5.733 0.645 -1.047) 5.864 1.622 ( -5.038 -0.238 0.729) 5.096 1.639 ( -3.310 -3.372 0.276) 4.733 1.676 ( -2.751 0.510 1.181) 3.037 1.703 ( -0.977 1.632 2.008) 2.766 1.741 ( 1.468 0.340 -1.831) 2.371 1.790 ( -0.492 0.897 0.138) 1.033 1.802 ( 2.707 1.492 -1.046) 3.263 1.835 ( 1.062 0.533 0.430) 1.264 1.855 ( 0.572 -0.188 0.857) 1.047 1.876 ( 2.955 0.705 -1.182) 3.259 1.926 ( 6.163 1.114 0.216) 6.267 1.951 ( -0.098 1.148 -1.524) 1.911 1.958 ( 2.025 1.301 -0.107) 2.409 1.982 ( 1.446 -2.281 1.295) 2.995 2.018 ( -2.439 0.612 -1.169) 2.773 2.062 ( 1.176 0.097 1.031) 1.566 2.074 ( 0.141 -0.566 0.203) 0.618 2.084 ( -3.196 0.356 0.183) 3.221 2.113 ( 0.038 -0.016 0.345) 0.348 2.167 ( -0.311 1.136 -1.695) 2.064 2.173 ( 0.125 -0.359 1.927) 1.965 2.190 ( 2.037 -1.552 -0.176) 2.567 2.217 ( 0.445 -0.260 2.682) 2.731 2.234 ( 2.661 -1.989 0.474) 3.356 2.254 ( 2.394 -2.066 0.108) 3.164 2.288 ( -3.829 0.668 0.497) 3.919 2.296 ( 1.951 -1.446 -1.773) 3.007 2.329 ( 2.380 -1.563 -1.415) 3.180 2.334 ( 0.015 -1.669 -1.751) 2.419 2.363 ( 2.150 -0.104 -0.339) 2.179 2.399 ( -0.010 -1.162 0.588) 1.302 2.408 ( 2.180 -1.460 -0.909) 2.777 2.438 ( -2.044 -0.201 0.840) 2.219 2.465 ( 0.560 1.620 0.811) 1.896 2.488 ( 1.662 0.722 0.501) 1.880 2.524 ( -0.788 0.367 0.319) 0.926 2.534 ( 2.328 -0.807 -1.169) 2.727 2.556 ( 1.702 0.361 0.560) 1.828 2.566 ( 0.911 0.190 -0.662) 1.142 2.621 ( 2.249 -0.148 0.665) 2.350 2.659 ( 2.126 0.165 -1.546) 2.634 2.677 ( 0.870 -0.927 -0.820) 1.513 2.702 ( 5.892 0.200 -1.637) 6.119 2.720 ( 1.475 -1.693 0.430) 2.286 2.743 ( 1.143 -0.825 0.677) 1.563 2.747 ( -2.004 -0.495 0.379) 2.099 2.781 ( -0.973 -1.181 1.386) 2.064 2.816 ( -0.334 -2.887 -0.310) 2.922 2.832 ( -1.225 -1.399 0.894) 2.064 2.852 ( 2.166 -1.533 -1.119) 2.880 2.873 ( 0.576 -0.924 -0.808) 1.356 2.888 ( 3.260 -2.186 -2.207) 4.503 2.897 ( 1.707 -1.717 -2.005) 3.143 2.979 ( -3.458 -1.767 -0.831) 3.971 2.996 ( -1.590 -1.041 0.188) 1.910 3.004 ( 0.420 -1.624 -2.045) 2.644 3.030 ( -1.700 -1.067 1.058) 2.269 3.054 ( 0.494 -1.958 -1.536) 2.538 3.090 ( -0.460 -0.804 1.250) 1.556 3.118 ( 0.278 -0.850 -0.391) 0.976 3.142 ( 0.556 -0.661 0.676) 1.096 3.200 ( 0.686 -0.792 2.059) 2.311 3.220 ( 0.732 -0.135 1.011) 1.256 3.253 ( -1.737 -0.514 3.405) 3.857 3.263 ( -1.239 1.647 0.904) 2.251 3.315 ( -0.647 1.235 0.245) 1.416 3.340 ( -3.702 0.849 -1.375) 4.039 3.362 ( -1.633 0.077 -0.825) 1.831 3.457 ( -4.598 -0.538 0.413) 4.647 3.471 ( -0.388 -1.626 2.427) 2.947 3.483 ( 0.967 1.795 -1.710) 2.661 3.498 ( -2.287 0.544 4.592) 5.159 3.548 ( -0.800 -1.760 2.020) 2.796 3.568 ( 2.091 -0.435 0.025) 2.136 3.582 ( 0.136 -1.700 0.132) 1.711 3.638 ( -1.783 -0.850 -2.723) 3.364 3.645 ( -0.646 -0.924 -0.497) 1.232 3.697 ( -1.012 0.097 0.018) 1.017 3.719 ( -0.972 0.424 1.018) 1.470 3.736 ( 0.474 -0.766 -1.015) 1.357 3.756 ( -2.531 -0.369 0.384) 2.586 3.771 ( -3.989 0.693 1.458) 4.303 3.794 ( 1.386 1.714 -0.779) 2.338 3.891 ( 1.730 1.569 -3.100) 3.881 3.931 ( 1.513 -0.769 -0.182) 1.707 3.947 ( -0.557 0.944 1.370) 1.754 3.962 ( 4.733 -1.962 -0.781) 5.183 3.977 ( 3.769 0.770 -2.251) 4.457 4.017 ( -0.783 -0.025 -0.352) 0.859 4.049 ( 1.285 0.941 -0.711) 1.744 4.069 ( -0.500 -0.888 3.844) 3.976 4.156 ( -2.709 0.669 0.920) 2.938 4.218 ( -0.843 -0.134 -1.201) 1.473 4.376 ( 1.311 -1.529 0.977) 2.239 4.412 ( 1.956 -1.799 -0.561) 2.717 4.694 ( -0.272 -0.522 0.536) 0.796 4.706 ( 0.010 -0.339 -0.662) 0.744 4.754 ( 0.104 -0.537 0.840) 1.002 4.772 ( 0.231 0.115 -0.385) 0.464 4.790 ( -0.228 -0.047 -0.557) 0.604 4.793 ( 0.380 -0.038 0.142) 0.407 4.846 ( -0.827 -0.809 0.621) 1.313 4.858 ( -0.354 -1.096 -0.344) 1.202 4.995 ( 0.573 0.587 0.621) 1.029 5.009 ( 0.310 0.446 -0.817) 0.981 5.128 ( -0.990 1.448 0.248) 1.771 5.138 ( -0.791 1.893 0.069) 2.053 5.163 ( -0.770 -0.181 0.059) 0.793 5.173 ( -0.958 -0.212 -0.208) 1.003 5.202 ( 1.414 -0.929 0.198) 1.704 5.210 ( 1.286 -1.347 -0.191) 1.872 5.255 ( -1.409 -0.127 -0.143) 1.422 5.259 ( -1.312 0.182 0.269) 1.352 5.284 ( 1.251 0.219 -0.070) 1.272 5.297 ( 1.305 1.069 0.026) 1.688 5.346 ( -1.098 0.125 0.679) 1.297 5.354 ( -1.996 0.127 -0.545) 2.073 5.410 ( 1.004 0.389 0.182) 1.093 5.424 ( 1.943 0.398 -0.180) 1.991 5.564 ( -1.423 -0.591 0.571) 1.643 5.571 ( -1.084 -0.943 -0.407) 1.493 5.614 ( 0.562 -0.334 0.245) 0.698 5.626 ( -0.563 -1.385 -0.632) 1.623 5.674 ( 0.356 0.694 -0.024) 0.780 5.676 ( 0.219 0.509 0.006) 0.554 5.709 ( -0.777 0.660 0.075) 1.022 5.712 ( -0.758 -0.086 -0.066) 0.766 5.739 ( 0.239 0.209 0.164) 0.357 5.744 ( 0.296 0.224 -0.114) 0.388 5.784 ( -0.298 1.478 0.095) 1.511 5.789 ( -0.398 1.801 -0.032) 1.844 5.803 ( -0.522 -0.163 0.524) 0.758 5.811 ( -1.015 -0.459 -0.468) 1.208 5.836 ( -0.147 0.972 0.387) 1.057 5.857 ( -0.484 -0.357 -0.285) 0.665 5.868 ( 0.571 0.927 -0.465) 1.184 5.879 ( -0.540 1.367 -0.324) 1.505 5.913 ( -1.220 1.528 0.122) 1.960 5.927 ( -0.835 1.320 -0.177) 1.571 5.942 ( 0.548 0.188 0.656) 0.875 5.960 ( 0.625 -0.210 -0.871) 1.092 6.086 ( 0.321 -0.219 1.023) 1.094 6.106 ( 0.546 -0.890 -1.225) 1.609 6.147 ( -0.270 -0.248 0.897) 0.969 6.169 ( -0.431 -1.161 0.406) 1.303 6.190 ( 1.198 -1.997 -1.093) 2.573 6.205 ( 1.308 -1.215 -0.539) 1.865 ======================= Grid point 27 (15/20) ======================= q-point: ( 0.00 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 0.496 11.021 8.070) 13.669 0.728 ( 1.723 11.209 4.937) 12.368 0.796 ( -2.436 8.739 -5.563) 10.642 0.875 ( 1.613 6.371 -2.679) 7.098 0.944 ( -2.546 3.685 1.123) 4.617 0.994 ( -0.177 4.003 -0.081) 4.008 1.070 ( 0.815 7.199 1.974) 7.510 1.136 ( 0.805 2.610 -4.053) 4.888 1.174 ( -1.309 -1.974 3.010) 3.831 1.219 ( 1.778 0.235 -0.851) 1.985 1.270 ( -6.485 0.295 0.426) 6.506 1.304 ( 3.752 -0.891 -2.198) 4.439 1.319 ( 0.950 -1.499 2.181) 2.811 1.347 ( 4.885 3.449 2.005) 6.308 1.364 ( 0.018 -0.096 0.401) 0.413 1.374 ( -2.697 -0.448 -1.312) 3.032 1.397 ( -3.751 -0.567 -1.952) 4.267 1.416 ( 1.848 0.704 -1.701) 2.609 1.461 ( -1.674 -0.692 0.166) 1.819 1.491 ( 0.735 0.189 -2.018) 2.156 1.555 ( 1.265 -1.115 0.357) 1.724 1.574 ( 1.140 -0.688 -0.184) 1.344 1.597 ( 2.219 -0.867 -0.227) 2.393 1.620 ( -2.698 0.233 -1.012) 2.891 1.710 ( 0.165 2.415 0.272) 2.436 1.711 ( -0.729 0.752 0.340) 1.102 1.806 ( -0.873 0.785 1.303) 1.754 1.840 ( 2.113 1.279 -1.106) 2.707 1.863 ( 1.061 0.143 2.413) 2.640 1.892 ( 0.171 -0.150 1.070) 1.094 1.935 ( -0.943 1.352 1.804) 2.444 1.955 ( -0.599 -1.979 1.434) 2.516 1.963 ( -0.773 -1.884 -1.057) 2.295 1.984 ( 0.179 -1.729 -0.723) 1.882 1.999 ( -1.060 1.462 0.554) 1.889 2.034 ( 1.091 0.398 -0.412) 1.232 2.069 ( -1.316 -2.384 -0.418) 2.755 2.078 ( 0.615 0.053 -0.920) 1.108 2.094 ( 1.950 -0.155 -0.902) 2.154 2.107 ( -1.582 -0.132 -2.176) 2.694 2.133 ( 0.258 0.322 2.185) 2.224 2.160 ( 0.003 1.269 -1.749) 2.161 2.177 ( 1.287 0.986 -0.222) 1.637 2.211 ( -0.645 -2.242 -1.030) 2.550 2.246 ( -0.657 -2.554 -1.113) 2.862 2.261 ( 0.438 2.558 -1.644) 3.072 2.273 ( -0.276 -1.963 1.047) 2.242 2.316 ( -2.555 -1.551 1.613) 3.396 2.325 ( 1.258 0.142 -0.866) 1.534 2.352 ( 2.865 -0.753 -0.672) 3.037 2.355 ( -0.733 -0.200 -0.214) 0.789 2.393 ( 0.030 0.674 -3.020) 3.094 2.424 ( -0.783 0.633 1.970) 2.212 2.451 ( 3.090 -2.122 1.173) 3.927 2.459 ( 0.295 -1.702 1.390) 2.217 2.486 ( -1.906 -1.239 0.689) 2.376 2.511 ( 0.554 -0.073 -0.443) 0.713 2.557 ( -0.615 -0.896 -1.579) 1.917 2.561 ( -0.105 -1.210 2.472) 2.754 2.609 ( -0.566 -2.468 -0.489) 2.579 2.639 ( 2.675 -2.477 1.141) 3.820 2.640 ( -2.502 -4.399 -0.998) 5.159 2.665 ( 0.564 -0.430 0.935) 1.174 2.671 ( -0.118 -1.952 -0.392) 1.995 2.700 ( 1.046 -1.726 0.110) 2.021 2.711 ( -4.089 -0.877 -0.284) 4.192 2.735 ( 0.855 -1.255 -0.068) 1.520 2.760 ( 0.562 -2.618 -2.650) 3.767 2.811 ( -0.268 -1.368 1.381) 1.962 2.832 ( 0.005 -0.537 0.132) 0.553 2.845 ( -0.513 0.842 1.100) 1.477 2.856 ( -1.420 -0.712 0.554) 1.683 2.866 ( 3.684 -1.502 0.707) 4.040 2.899 ( -0.401 -2.400 -1.507) 2.863 2.939 ( -2.779 0.969 2.696) 3.991 2.956 ( 2.119 -2.293 1.057) 3.296 3.002 ( -3.511 0.220 0.699) 3.586 3.005 ( -1.149 0.042 1.109) 1.597 3.014 ( 2.151 -0.077 -1.492) 2.619 3.062 ( 0.643 -0.195 -1.317) 1.479 3.122 ( 2.177 0.047 3.504) 4.125 3.145 ( -3.309 1.644 1.186) 3.881 3.164 ( -0.188 -1.423 5.050) 5.250 3.198 ( -5.136 -0.330 -1.832) 5.463 3.202 ( 3.426 1.617 -4.863) 6.164 3.256 ( -0.250 -0.590 0.534) 0.834 3.303 ( 2.579 -0.630 -2.732) 3.809 3.324 ( -0.534 -0.999 -0.062) 1.134 3.354 ( -0.577 1.359 -2.883) 3.239 3.366 ( 1.671 -1.478 -3.431) 4.092 3.443 ( 2.801 -1.126 0.744) 3.109 3.470 ( 0.247 -2.793 -0.707) 2.892 3.496 ( -1.669 0.896 1.181) 2.232 3.524 ( 2.072 -0.990 -0.653) 2.388 3.561 ( -1.505 -0.129 0.632) 1.637 3.583 ( 1.775 0.143 -2.247) 2.867 3.614 ( -0.630 -1.300 1.324) 1.960 3.642 ( 0.759 -0.858 -0.665) 1.325 3.662 ( -0.475 -0.762 -0.355) 0.966 3.677 ( 0.709 -0.908 -0.264) 1.182 3.739 ( 0.672 0.221 0.749) 1.030 3.772 ( 2.396 1.351 -0.976) 2.919 3.788 ( -0.664 1.213 0.570) 1.496 3.809 ( 0.672 0.680 -0.447) 1.055 3.885 ( -2.398 0.119 4.730) 5.305 3.898 ( -3.175 1.068 3.215) 4.643 3.921 ( -3.198 -1.693 3.858) 5.289 3.971 ( -2.042 -1.115 2.559) 3.459 3.988 ( 2.369 0.478 -2.687) 3.614 4.014 ( 0.151 -0.738 -2.618) 2.725 4.057 ( 0.757 0.059 -0.340) 0.832 4.087 ( 1.904 -0.907 -2.040) 2.934 4.208 ( 0.754 3.204 0.396) 3.315 4.223 ( -0.767 2.634 -0.922) 2.894 4.374 ( 0.540 -1.953 0.470) 2.080 4.389 ( -0.421 -2.304 -0.890) 2.506 4.678 ( -0.014 -0.363 0.738) 0.822 4.696 ( -0.074 -0.415 -0.894) 0.989 4.741 ( 0.127 -1.321 0.934) 1.623 4.759 ( -0.118 -0.877 -0.794) 1.189 4.804 ( -0.595 -0.348 0.239) 0.730 4.806 ( 0.504 -0.106 0.053) 0.518 4.812 ( 0.850 -0.027 0.120) 0.859 4.818 ( -0.661 -1.175 -0.399) 1.406 5.022 ( -0.188 1.435 0.601) 1.567 5.034 ( 0.165 1.388 -0.505) 1.486 5.137 ( 0.224 -1.260 0.119) 1.286 5.140 ( -0.209 -1.165 -0.083) 1.187 5.152 ( -0.181 0.669 0.445) 0.823 5.161 ( 0.189 0.398 -0.377) 0.580 5.214 ( 0.590 -0.966 0.231) 1.155 5.219 ( -1.135 -0.573 -0.222) 1.291 5.222 ( 0.263 1.325 0.073) 1.353 5.224 ( 0.234 1.747 -0.117) 1.766 5.307 ( -0.118 -0.080 0.405) 0.430 5.315 ( 0.215 -0.108 -0.367) 0.439 5.344 ( -0.190 0.967 0.538) 1.123 5.357 ( 0.201 1.313 -0.604) 1.459 5.436 ( -0.153 -0.800 0.594) 1.008 5.447 ( 0.036 -1.280 -0.426) 1.350 5.560 ( -0.012 1.917 0.401) 1.959 5.568 ( 0.044 2.153 -0.332) 2.178 5.612 ( -0.063 -0.104 0.811) 0.820 5.632 ( 0.287 0.059 -0.953) 0.997 5.667 ( 0.067 -1.099 0.103) 1.106 5.670 ( -0.106 -1.060 -0.187) 1.082 5.680 ( -0.176 -0.710 0.168) 0.751 5.682 ( 0.010 -0.826 -0.039) 0.827 5.768 ( 0.527 -0.096 0.280) 0.604 5.771 ( -0.835 0.100 0.208) 0.866 5.775 ( -0.405 0.180 -0.188) 0.481 5.776 ( 0.657 -0.168 -0.253) 0.724 5.810 ( 0.184 1.732 0.408) 1.789 5.820 ( -0.123 1.912 -0.436) 1.964 5.838 ( 0.165 -0.014 0.102) 0.195 5.841 ( -0.114 -0.233 -0.127) 0.289 5.916 ( -0.154 0.679 0.142) 0.711 5.921 ( 0.128 0.502 -0.254) 0.577 5.937 ( -0.187 2.231 0.602) 2.319 5.950 ( 0.229 2.306 -0.545) 2.381 5.968 ( -0.144 1.722 0.847) 1.924 5.987 ( 0.066 1.999 -0.834) 2.167 6.076 ( 0.144 -2.508 0.703) 2.608 6.092 ( -0.104 -2.373 -0.832) 2.517 6.128 ( -0.379 -0.155 0.975) 1.057 6.150 ( 0.391 0.010 -0.760) 0.855 6.164 ( 0.143 -0.676 0.699) 0.983 6.185 ( -0.208 -0.985 -1.089) 1.483 ======================= Grid point 28 (16/20) ======================= q-point: ( 0.33 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 8.298 8.699 3.362) 12.483 0.791 ( 2.294 6.418 -5.391) 8.690 0.833 ( 1.573 8.983 2.306) 9.407 0.919 ( -5.185 2.090 0.068) 5.591 0.967 ( 0.107 8.857 2.505) 9.205 1.004 ( 5.115 7.504 -3.842) 9.860 1.028 ( -1.978 5.898 3.648) 7.212 1.101 ( -3.173 7.233 -3.030) 8.459 1.120 ( -3.730 6.501 1.327) 7.611 1.154 ( 6.573 3.264 -1.095) 7.420 1.227 ( 2.016 -3.284 1.671) 4.200 1.259 ( -2.894 -1.225 1.825) 3.634 1.324 ( -1.576 -1.038 -1.214) 2.244 1.336 ( -5.369 0.414 -3.060) 6.194 1.390 ( 0.623 -5.359 0.708) 5.441 1.404 ( -1.223 -2.647 0.108) 2.917 1.438 ( -0.367 -3.173 -0.221) 3.202 1.472 ( 2.387 -2.631 0.473) 3.584 1.491 ( 2.036 -2.450 -0.130) 3.188 1.510 ( -0.383 -1.796 -0.494) 1.902 1.571 ( 5.976 1.733 -0.334) 6.231 1.652 ( 3.026 0.150 -0.524) 3.075 1.666 ( 5.490 1.653 -0.558) 5.760 1.701 ( 3.877 0.143 1.575) 4.188 1.730 ( 6.090 2.455 -1.194) 6.674 1.765 ( 1.515 3.096 0.986) 3.585 1.791 ( 2.371 -0.018 1.106) 2.617 1.838 ( -2.928 -0.667 -0.231) 3.012 1.862 ( -3.264 1.021 0.979) 3.557 1.879 ( -1.806 1.214 0.036) 2.176 1.898 ( -1.723 -1.844 3.308) 4.161 1.916 ( 0.867 0.481 0.500) 1.110 1.938 ( -3.195 1.369 -0.461) 3.506 1.962 ( -0.216 -0.693 0.058) 0.729 1.980 ( -1.129 0.584 -0.266) 1.298 2.033 ( -0.827 -1.800 -0.602) 2.070 2.047 ( -0.376 0.851 0.881) 1.281 2.093 ( -3.168 -0.443 0.218) 3.206 2.100 ( -0.970 -2.013 0.180) 2.241 2.116 ( 1.129 -0.528 -0.617) 1.390 2.132 ( 0.258 1.220 -0.241) 1.270 2.147 ( -2.251 -0.155 1.471) 2.694 2.164 ( 2.060 1.356 -0.961) 2.647 2.186 ( -3.575 -0.483 -1.116) 3.777 2.212 ( -1.198 -1.869 -0.016) 2.220 2.236 ( -0.004 -1.622 -0.971) 1.891 2.259 ( -0.787 -1.378 -1.073) 1.916 2.273 ( -2.909 -1.689 0.608) 3.419 2.316 ( -0.045 -1.060 -2.412) 2.634 2.351 ( -0.109 1.056 -0.682) 1.262 2.370 ( 1.542 -0.744 -1.102) 2.036 2.400 ( -0.633 1.726 -0.110) 1.841 2.413 ( -0.780 -0.231 -0.870) 1.191 2.445 ( -0.919 0.689 -0.409) 1.220 2.468 ( -0.233 1.807 1.618) 2.437 2.487 ( -1.575 -3.946 2.508) 4.933 2.503 ( 0.972 -3.114 -0.750) 3.347 2.528 ( -0.748 -0.489 0.003) 0.893 2.550 ( -0.946 -0.602 0.305) 1.162 2.579 ( -0.155 0.994 0.625) 1.185 2.603 ( 0.685 -1.763 0.119) 1.895 2.637 ( -1.099 -0.508 0.858) 1.484 2.642 ( -2.321 -1.277 0.667) 2.732 2.670 ( -1.853 -2.365 -1.496) 3.357 2.675 ( -2.567 -0.381 -0.490) 2.641 2.704 ( 1.264 -1.529 -1.887) 2.738 2.731 ( 0.790 -3.580 -1.818) 4.092 2.752 ( -2.250 0.397 -2.744) 3.570 2.774 ( -0.784 -0.840 3.421) 3.609 2.791 ( 0.104 -0.236 1.355) 1.379 2.818 ( -1.127 -0.944 0.805) 1.676 2.839 ( -1.103 0.635 0.258) 1.299 2.856 ( -1.311 -0.448 -1.035) 1.729 2.892 ( -1.806 0.762 -1.736) 2.618 2.913 ( 1.923 -4.641 0.153) 5.026 2.958 ( -0.006 -1.225 -0.924) 1.534 2.989 ( 0.948 -0.288 -1.194) 1.552 3.017 ( 0.111 -0.389 0.180) 0.443 3.037 ( 0.393 -2.020 0.139) 2.062 3.069 ( 1.525 -0.412 -1.166) 1.964 3.090 ( -0.413 -1.473 2.493) 2.925 3.117 ( -0.764 -0.787 0.948) 1.449 3.190 ( -0.520 -2.665 -1.946) 3.341 3.207 ( -0.214 -1.890 -0.301) 1.926 3.237 ( 3.778 -0.821 4.296) 5.779 3.276 ( 0.527 -3.736 0.394) 3.794 3.319 ( -1.311 0.768 1.174) 1.920 3.355 ( -0.675 1.541 0.012) 1.682 3.374 ( 2.909 0.143 0.632) 2.981 3.417 ( 3.954 0.722 2.020) 4.499 3.464 ( -1.486 -0.200 0.405) 1.554 3.495 ( 1.724 -0.413 -1.574) 2.370 3.521 ( 0.155 0.787 1.124) 1.381 3.547 ( 0.209 -1.375 -1.024) 1.727 3.570 ( 0.187 -0.640 1.158) 1.336 3.592 ( -1.498 0.880 1.220) 2.123 3.642 ( 3.010 0.792 -3.934) 5.016 3.662 ( -1.148 -1.046 -3.998) 4.289 3.672 ( 2.474 -2.149 -0.756) 3.364 3.707 ( 1.483 0.057 0.546) 1.582 3.742 ( -1.129 -0.263 -0.495) 1.260 3.771 ( -1.376 -0.904 -2.971) 3.396 3.806 ( 2.513 0.178 3.305) 4.156 3.826 ( -1.139 -0.146 3.810) 3.979 3.843 ( 1.958 0.393 0.144) 2.002 3.880 ( -0.364 0.204 0.695) 0.811 3.894 ( -1.820 0.487 1.347) 2.316 3.897 ( 1.487 0.647 -0.819) 1.817 4.027 ( 1.320 0.815 -1.469) 2.136 4.048 ( 0.563 1.452 0.359) 1.598 4.071 ( -0.094 0.505 0.093) 0.523 4.101 ( -0.706 0.044 -0.282) 0.761 4.196 ( 0.182 1.234 -1.033) 1.619 4.216 ( -0.425 1.996 0.683) 2.152 4.352 ( -1.477 -2.604 -0.642) 3.062 4.357 ( -1.998 -1.810 0.642) 2.771 4.683 ( 0.288 -0.405 0.591) 0.772 4.696 ( 0.097 -0.406 -0.705) 0.819 4.738 ( -0.259 -1.283 1.263) 1.819 4.762 ( 0.236 -0.852 -0.931) 1.284 4.787 ( -0.250 0.141 -0.044) 0.291 4.798 ( -0.631 -0.275 -0.518) 0.861 4.828 ( 0.543 -1.107 0.266) 1.262 4.832 ( 0.563 -0.781 0.044) 0.964 5.013 ( -0.349 1.587 0.716) 1.775 5.032 ( -0.313 1.448 -0.633) 1.611 5.135 ( -0.008 -1.191 0.218) 1.211 5.138 ( 0.105 -1.130 -0.139) 1.143 5.160 ( 0.430 -0.511 0.170) 0.689 5.168 ( 0.149 -0.818 -0.110) 0.839 5.195 ( -0.684 0.244 0.266) 0.774 5.203 ( -0.432 -0.045 -0.317) 0.538 5.248 ( 1.249 0.582 0.092) 1.381 5.254 ( 0.971 0.520 -0.047) 1.103 5.308 ( 0.223 0.403 0.011) 0.461 5.315 ( -0.493 0.459 0.122) 0.685 5.357 ( 1.262 1.464 0.223) 1.945 5.374 ( 1.183 1.290 -0.474) 1.814 5.415 ( -1.413 0.209 0.517) 1.518 5.431 ( -1.306 0.436 -0.174) 1.388 5.561 ( -0.008 0.428 0.136) 0.449 5.567 ( 0.148 0.257 -0.112) 0.317 5.603 ( -0.269 -0.974 0.152) 1.022 5.605 ( -0.913 -0.481 -0.338) 1.086 5.673 ( 0.370 -0.581 0.115) 0.698 5.676 ( 0.251 -0.461 -0.101) 0.534 5.711 ( 1.592 -0.331 -0.199) 1.639 5.720 ( 1.550 -0.192 0.261) 1.584 5.738 ( -1.460 -0.081 -0.075) 1.464 5.748 ( -0.970 0.093 0.150) 0.986 5.776 ( 0.050 -1.309 0.245) 1.333 5.786 ( 0.034 -1.845 -0.195) 1.855 5.821 ( 0.552 1.896 0.430) 2.021 5.835 ( 0.351 1.522 -0.584) 1.668 5.853 ( 1.636 1.038 0.259) 1.955 5.860 ( 1.213 0.134 -0.095) 1.224 5.901 ( -1.092 1.217 -0.106) 1.638 5.910 ( -1.083 1.802 -0.168) 2.109 5.926 ( -0.288 0.516 0.561) 0.814 5.941 ( -0.516 0.904 -0.550) 1.177 5.969 ( 0.123 1.786 0.564) 1.877 5.987 ( -0.285 2.209 -0.507) 2.284 6.074 ( -0.253 -1.399 0.716) 1.592 6.087 ( -0.201 -1.234 -0.733) 1.449 6.130 ( 0.500 -0.416 0.685) 0.945 6.157 ( -0.329 -0.173 0.928) 0.999 6.161 ( 0.076 -0.847 -0.897) 1.236 6.174 ( -0.418 -0.893 -0.978) 1.389 ======================= Grid point 29 (17/20) ======================= q-point: (-0.33 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( -8.301 8.511 3.468) 12.384 0.774 ( -3.642 8.628 -2.003) 9.577 0.869 ( 1.595 3.953 -1.511) 4.522 0.918 ( -4.158 6.153 0.479) 7.442 0.958 ( 6.506 8.039 -0.697) 10.365 1.002 ( 3.920 8.920 3.453) 10.337 1.048 ( -3.676 8.194 -2.362) 9.286 1.098 ( 2.524 3.436 -0.689) 4.319 1.117 ( -1.243 5.803 -0.069) 5.935 1.153 ( -4.613 4.852 -0.592) 6.721 1.260 ( 3.971 -1.368 2.836) 5.068 1.270 ( -0.857 -2.538 -1.212) 2.940 1.296 ( 3.389 -2.189 -0.840) 4.121 1.321 ( 2.316 -2.352 -1.454) 3.607 1.381 ( 1.342 -3.440 1.544) 4.002 1.406 ( -0.563 -4.619 -0.505) 4.680 1.431 ( -2.313 -1.580 0.395) 2.829 1.462 ( 0.768 -0.970 0.502) 1.335 1.490 ( -0.288 -2.785 -0.324) 2.819 1.534 ( -0.975 -2.427 -1.383) 2.959 1.591 ( -5.208 -0.298 -1.527) 5.435 1.620 ( -4.266 0.327 1.243) 4.456 1.660 ( -6.861 2.665 -0.213) 7.364 1.704 ( -6.303 2.673 1.298) 6.969 1.738 ( -1.202 0.164 -0.852) 1.482 1.771 ( -2.201 3.447 0.226) 4.096 1.799 ( -1.501 0.792 0.488) 1.766 1.832 ( 0.211 -0.375 1.111) 1.191 1.848 ( -2.030 1.369 1.492) 2.867 1.865 ( 3.319 2.082 0.392) 3.937 1.921 ( 3.422 -0.738 2.167) 4.117 1.923 ( 1.886 -1.811 0.556) 2.673 1.931 ( 4.560 0.219 -0.107) 4.567 1.970 ( 1.627 0.892 -0.773) 2.010 1.984 ( -0.022 -1.541 -1.870) 2.423 2.013 ( -0.652 0.034 0.903) 1.115 2.052 ( 0.180 0.199 0.699) 0.748 2.081 ( 2.444 -0.617 0.772) 2.637 2.096 ( 1.122 -0.591 1.913) 2.296 2.111 ( -0.086 0.321 -1.553) 1.588 2.140 ( -1.041 -1.685 1.146) 2.288 2.153 ( -0.361 -1.792 -1.463) 2.341 2.181 ( -0.551 0.459 -1.032) 1.256 2.187 ( 3.998 -2.466 0.496) 4.723 2.202 ( 2.807 0.898 0.030) 2.947 2.227 ( 0.895 -1.274 -0.521) 1.642 2.263 ( 2.566 -0.458 -2.635) 3.707 2.300 ( -1.204 -0.041 -1.072) 1.613 2.315 ( 0.283 -0.285 1.319) 1.379 2.329 ( 0.665 0.393 -2.483) 2.600 2.361 ( -0.092 -1.648 0.669) 1.781 2.371 ( 0.141 -0.094 -0.455) 0.486 2.409 ( -0.675 2.950 0.370) 3.049 2.447 ( 0.432 -1.644 -1.519) 2.280 2.457 ( -1.453 2.178 2.839) 3.862 2.491 ( 0.930 0.279 -0.047) 0.972 2.514 ( 1.950 -3.780 0.534) 4.287 2.531 ( -1.776 -1.068 1.053) 2.325 2.552 ( 1.780 -1.151 -0.571) 2.195 2.570 ( 1.680 1.805 1.096) 2.698 2.608 ( -0.091 -1.804 0.766) 1.962 2.630 ( 1.838 -0.792 0.483) 2.059 2.653 ( 2.106 -1.288 1.514) 2.896 2.665 ( 1.535 -4.605 -2.841) 5.624 2.696 ( -0.681 -3.125 -1.772) 3.656 2.719 ( -0.326 -1.347 -2.427) 2.794 2.736 ( 3.002 0.356 -1.867) 3.554 2.751 ( 0.341 -1.419 -0.682) 1.611 2.764 ( 1.287 -0.355 0.748) 1.530 2.802 ( 1.058 -1.424 0.569) 1.863 2.824 ( -0.689 -0.840 1.392) 1.766 2.848 ( 1.771 -0.543 -0.672) 1.971 2.879 ( 1.445 1.019 -0.118) 1.773 2.888 ( 2.327 0.534 -2.518) 3.470 2.924 ( -1.369 -2.875 0.568) 3.234 2.948 ( -0.027 -1.948 -2.133) 2.889 2.975 ( 0.682 -1.891 -0.063) 2.012 3.026 ( -1.082 -1.293 -0.314) 1.715 3.034 ( -0.191 0.041 0.650) 0.679 3.060 ( -0.365 -2.148 -1.132) 2.455 3.090 ( -2.352 -0.831 0.975) 2.679 3.133 ( 2.361 -0.507 -0.765) 2.533 3.174 ( -1.596 -2.487 0.977) 3.112 3.213 ( 2.484 -0.950 -0.828) 2.785 3.260 ( -0.508 1.204 5.574) 5.725 3.287 ( -0.675 0.200 2.009) 2.129 3.306 ( -0.887 -2.074 -0.446) 2.300 3.332 ( 0.730 -0.379 -0.777) 1.132 3.393 ( -5.706 1.878 -0.570) 6.034 3.419 ( -0.944 -2.231 2.377) 3.394 3.434 ( -4.173 -1.671 -0.410) 4.514 3.509 ( -0.758 0.197 1.437) 1.636 3.510 ( -0.291 -1.082 0.897) 1.435 3.533 ( 1.297 2.311 -0.943) 2.813 3.558 ( 0.218 -0.832 1.506) 1.734 3.561 ( -1.434 0.054 1.851) 2.342 3.629 ( -1.646 0.291 -2.449) 2.965 3.642 ( -0.216 0.169 -0.964) 1.002 3.690 ( -2.584 -1.438 -1.766) 3.445 3.709 ( -1.560 -0.923 0.657) 1.928 3.720 ( 1.191 -0.496 0.970) 1.615 3.739 ( -1.739 -1.034 -0.681) 2.134 3.801 ( -1.240 1.361 1.957) 2.687 3.815 ( 0.251 0.800 1.023) 1.323 3.907 ( 3.258 -0.829 -2.195) 4.015 3.917 ( 3.758 -1.703 -1.888) 4.537 3.928 ( 0.782 1.286 -2.754) 3.139 3.975 ( -2.593 1.459 2.422) 3.836 3.986 ( 2.392 -0.111 -3.302) 4.079 4.037 ( -1.360 1.714 0.044) 2.189 4.055 ( -2.918 -0.576 2.848) 4.118 4.077 ( -0.203 1.266 0.794) 1.508 4.186 ( -0.241 2.307 -0.042) 2.320 4.226 ( 0.548 1.156 -0.336) 1.323 4.339 ( 1.407 -1.995 0.450) 2.482 4.368 ( 1.959 -2.436 -0.253) 3.137 4.683 ( -0.282 -0.423 0.518) 0.726 4.698 ( -0.009 -0.316 -0.777) 0.839 4.736 ( 0.106 -1.249 1.341) 1.836 4.764 ( -0.095 -1.124 -1.005) 1.511 4.790 ( 0.263 0.046 -0.176) 0.320 4.792 ( 0.412 -0.033 -0.114) 0.429 4.830 ( -0.507 -0.760 0.155) 0.926 4.832 ( -0.492 -1.127 0.042) 1.231 5.016 ( 0.523 1.594 0.820) 1.867 5.029 ( 0.159 1.483 -0.752) 1.670 5.133 ( -0.091 -1.022 0.186) 1.043 5.139 ( -0.005 -1.281 -0.104) 1.285 5.163 ( -0.354 -0.755 0.150) 0.847 5.164 ( -0.245 -0.614 -0.065) 0.665 5.196 ( 0.745 0.291 0.313) 0.859 5.202 ( 0.334 -0.107 -0.365) 0.506 5.252 ( -1.071 0.638 -0.194) 1.261 5.252 ( -1.100 0.438 0.126) 1.190 5.305 ( 0.059 0.791 0.179) 0.813 5.316 ( 0.151 0.094 0.085) 0.197 5.361 ( -1.322 0.978 0.216) 1.658 5.366 ( -0.947 1.729 -0.272) 1.990 5.423 ( 1.206 0.713 0.437) 1.467 5.427 ( 1.434 0.050 -0.377) 1.484 5.562 ( -0.216 0.355 0.186) 0.455 5.565 ( 0.099 0.334 -0.076) 0.357 5.600 ( 0.308 -0.918 0.076) 0.971 5.608 ( 0.741 -0.586 -0.269) 0.982 5.673 ( -0.393 -0.531 0.117) 0.671 5.675 ( -0.251 -0.545 -0.128) 0.614 5.708 ( -1.558 -0.569 0.063) 1.660 5.723 ( -1.349 0.327 0.023) 1.388 5.739 ( 1.055 -0.384 -0.128) 1.130 5.747 ( 1.233 0.083 0.204) 1.253 5.780 ( 0.119 -1.423 0.355) 1.471 5.782 ( -0.223 -1.637 -0.277) 1.675 5.822 ( -0.527 1.736 0.437) 1.866 5.835 ( -0.482 1.872 -0.623) 2.031 5.853 ( -1.004 0.162 0.312) 1.064 5.860 ( -1.907 0.912 -0.150) 2.119 5.902 ( 1.504 1.363 -0.115) 2.033 5.909 ( 0.815 1.457 -0.127) 1.674 5.928 ( 0.453 0.840 0.632) 1.145 5.939 ( 0.332 0.701 -0.603) 0.982 5.972 ( -0.045 1.947 0.554) 2.024 5.985 ( 0.270 2.060 -0.575) 2.156 6.071 ( 0.093 -1.533 0.667) 1.674 6.089 ( 0.321 -1.195 -0.654) 1.399 6.141 ( -0.218 -0.108 0.680) 0.722 6.147 ( -0.300 -0.421 0.592) 0.786 6.155 ( 0.233 -0.883 -0.709) 1.156 6.181 ( 0.514 -0.911 -0.868) 1.359 ======================= Grid point 30 (18/20) ======================= q-point: ( 0.00 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 1.079 11.133 6.021) 12.703 0.936 ( -0.331 8.329 3.007) 8.862 0.953 ( 1.207 1.843 2.777) 3.545 0.972 ( -0.675 6.823 -3.915) 7.895 1.015 ( -1.140 3.943 -1.978) 4.556 1.052 ( -2.753 -1.003 -3.358) 4.456 1.090 ( -1.716 -5.617 4.175) 7.206 1.161 ( -0.040 -4.411 -1.632) 4.703 1.182 ( 1.587 0.282 0.875) 1.834 1.220 ( 0.200 -1.145 -1.744) 2.095 1.235 ( 0.940 1.982 0.346) 2.221 1.263 ( -1.058 3.880 -0.015) 4.022 1.274 ( 1.351 -2.242 -0.119) 2.620 1.302 ( 2.244 -0.162 -2.828) 3.613 1.353 ( -2.074 -3.311 0.480) 3.936 1.382 ( 0.736 -2.846 -2.199) 3.671 1.434 ( 2.140 3.325 -0.359) 3.970 1.456 ( -0.757 1.206 -0.915) 1.693 1.510 ( -1.461 3.739 1.513) 4.290 1.525 ( 0.225 1.437 0.403) 1.509 1.558 ( -0.366 1.090 -0.197) 1.167 1.570 ( 1.504 0.886 -0.867) 1.949 1.583 ( 2.314 -0.687 0.696) 2.512 1.607 ( -3.140 -1.675 -0.681) 3.623 1.749 ( -0.897 3.149 1.059) 3.441 1.767 ( 0.922 2.523 -0.540) 2.740 1.835 ( -0.590 -2.423 0.656) 2.579 1.843 ( -0.336 -4.408 0.506) 4.449 1.861 ( 1.063 1.189 2.646) 3.089 1.891 ( -0.855 -1.362 1.585) 2.258 1.909 ( 0.681 0.837 -0.309) 1.123 1.919 ( 0.063 -0.081 -1.266) 1.270 1.947 ( -0.226 0.408 0.521) 0.699 1.971 ( 1.681 1.329 -1.539) 2.639 1.992 ( -2.066 -1.915 1.829) 3.358 2.028 ( -2.015 -0.854 -0.942) 2.383 2.045 ( 1.616 1.984 0.303) 2.576 2.072 ( 0.181 -0.607 -2.278) 2.364 2.096 ( 2.561 -1.164 -0.174) 2.819 2.118 ( -1.670 -0.414 -0.794) 1.894 2.130 ( 2.485 -0.287 1.252) 2.797 2.160 ( -0.419 -0.936 0.290) 1.065 2.162 ( -0.156 -0.431 -2.001) 2.053 2.192 ( -0.558 -1.731 -1.681) 2.477 2.235 ( -0.433 2.136 0.609) 2.263 2.251 ( -0.322 -0.334 1.149) 1.239 2.283 ( 0.233 1.902 -0.183) 1.925 2.315 ( -0.354 -0.204 0.334) 0.528 2.324 ( -1.357 -0.248 -2.106) 2.518 2.341 ( -0.259 0.217 -0.057) 0.343 2.366 ( 0.937 0.768 1.635) 2.035 2.370 ( 0.782 -3.512 1.195) 3.791 2.414 ( -1.494 -3.350 0.153) 3.671 2.431 ( 0.088 -2.672 1.845) 3.248 2.453 ( 0.799 2.945 -3.014) 4.289 2.478 ( -1.674 3.585 -0.734) 4.024 2.502 ( 1.433 0.365 0.449) 1.545 2.519 ( -0.101 -2.024 -0.760) 2.165 2.530 ( 1.521 -0.300 -0.569) 1.652 2.575 ( -1.304 -2.615 1.281) 3.190 2.590 ( 0.914 0.881 -1.151) 1.714 2.635 ( -1.173 0.814 1.332) 1.953 2.649 ( 0.771 -1.845 -1.607) 2.566 2.670 ( 2.196 -1.400 -1.743) 3.134 2.680 ( -0.134 -0.880 0.335) 0.951 2.693 ( -1.323 -0.043 -0.502) 1.416 2.702 ( -1.863 0.074 0.757) 2.012 2.718 ( -0.446 -0.639 -1.309) 1.523 2.779 ( 0.887 -1.428 0.745) 1.838 2.787 ( -1.254 -3.125 0.031) 3.367 2.813 ( -0.348 -0.081 2.232) 2.261 2.841 ( 1.175 -0.485 0.714) 1.458 2.883 ( 1.021 1.334 0.589) 1.780 2.904 ( -0.049 0.595 -0.552) 0.813 2.912 ( 1.046 -1.579 0.409) 1.938 2.931 ( -0.012 -1.822 -0.464) 1.880 3.008 ( -0.650 0.789 1.155) 1.542 3.023 ( 1.077 1.457 0.704) 1.944 3.039 ( -0.550 -0.990 2.189) 2.464 3.049 ( -1.663 0.929 -0.082) 1.907 3.127 ( 3.227 -1.088 3.136) 4.629 3.128 ( 2.529 -0.047 3.062) 3.972 3.173 ( -4.540 0.682 2.883) 5.421 3.182 ( -6.403 -0.634 1.777) 6.675 3.236 ( -5.503 0.791 -5.335) 7.705 3.242 ( 0.431 0.216 0.147) 0.504 3.297 ( 2.768 0.433 -4.977) 5.711 3.329 ( 3.460 -2.012 -4.677) 6.156 3.332 ( 1.953 1.613 1.175) 2.793 3.383 ( -0.508 -1.642 0.074) 1.721 3.396 ( 1.683 -0.344 -1.116) 2.049 3.424 ( 1.128 -1.294 -1.636) 2.371 3.502 ( 0.059 0.032 0.692) 0.695 3.512 ( 3.363 -0.811 -0.711) 3.531 3.561 ( -0.982 0.192 -1.055) 1.454 3.574 ( -0.192 -0.898 -2.681) 2.833 3.614 ( 0.366 1.224 1.226) 1.771 3.630 ( -0.716 -0.096 -0.440) 0.846 3.654 ( -0.878 -0.037 0.899) 1.258 3.664 ( 0.886 -0.846 0.713) 1.417 3.752 ( 2.338 1.065 0.337) 2.591 3.775 ( 2.529 -0.882 -1.183) 2.928 3.806 ( -1.089 0.930 0.597) 1.552 3.820 ( -0.009 -0.142 -0.487) 0.507 3.882 ( -3.124 0.065 4.140) 5.187 3.894 ( -3.419 -1.012 3.621) 5.081 3.925 ( -2.573 1.213 2.589) 3.847 3.948 ( -2.436 -1.150 2.448) 3.640 3.998 ( 3.022 0.518 -2.953) 4.257 4.007 ( 1.452 -0.308 -2.621) 3.012 4.062 ( 0.312 0.363 -0.121) 0.494 4.071 ( 0.959 -0.584 -0.803) 1.381 4.272 ( 0.088 3.096 0.255) 3.108 4.284 ( -0.060 3.132 -0.812) 3.236 4.329 ( 0.169 -2.562 0.242) 2.579 4.341 ( -0.064 -2.564 -0.826) 2.695 4.679 ( -0.000 0.508 0.683) 0.851 4.692 ( -0.092 -0.246 -0.412) 0.489 4.714 ( 0.086 -0.640 0.489) 0.810 4.731 ( 0.007 -1.625 -0.883) 1.849 4.799 ( -0.122 -0.078 0.060) 0.157 4.800 ( 0.299 -0.179 -0.071) 0.355 4.810 ( -0.250 -0.027 0.118) 0.278 4.811 ( 0.110 -0.116 -0.016) 0.161 5.059 ( -0.160 2.067 0.469) 2.126 5.068 ( 0.097 1.843 -0.394) 1.887 5.102 ( -0.017 -2.003 0.317) 2.028 5.108 ( 0.034 -1.832 -0.170) 1.841 5.164 ( 0.002 0.823 0.215) 0.850 5.168 ( 0.024 0.673 -0.218) 0.708 5.188 ( 0.057 -1.411 0.148) 1.420 5.191 ( -0.036 -1.439 -0.142) 1.446 5.269 ( -0.053 2.114 0.195) 2.124 5.274 ( -0.017 2.269 -0.280) 2.286 5.299 ( -0.011 -0.781 0.381) 0.869 5.307 ( 0.050 -0.860 -0.300) 0.912 5.366 ( 0.115 1.294 0.606) 1.434 5.381 ( -0.019 0.820 -0.797) 1.143 5.409 ( 0.001 -1.228 0.638) 1.384 5.420 ( -0.137 -1.359 -0.401) 1.423 5.594 ( -0.150 1.193 0.622) 1.354 5.605 ( 0.026 0.539 -0.009) 0.540 5.610 ( -0.058 0.517 0.391) 0.651 5.625 ( 0.298 -0.601 -0.604) 0.903 5.651 ( -0.228 -0.328 0.018) 0.399 5.655 ( 0.423 -0.539 -0.297) 0.747 5.665 ( 0.573 -0.420 0.137) 0.724 5.667 ( -0.777 -0.462 -0.060) 0.906 5.764 ( 0.082 -0.074 0.277) 0.298 5.767 ( 0.024 -0.328 0.135) 0.356 5.774 ( 0.123 -0.010 -0.120) 0.172 5.775 ( -0.268 -0.069 -0.322) 0.424 5.831 ( 0.228 0.228 0.330) 0.461 5.833 ( 0.140 -0.225 0.141) 0.300 5.838 ( -0.089 -0.068 -0.140) 0.179 5.839 ( -0.368 0.046 -0.224) 0.433 5.929 ( 0.112 0.987 0.378) 1.062 5.938 ( -0.094 1.175 -0.455) 1.264 5.956 ( -0.103 -0.308 0.646) 0.723 5.970 ( 0.220 -0.604 -0.657) 0.919 6.008 ( -0.165 1.676 0.903) 1.911 6.028 ( 0.088 1.534 -0.833) 1.748 6.032 ( 0.079 -1.102 0.685) 1.300 6.050 ( -0.065 -1.086 -0.872) 1.394 6.144 ( -0.164 0.987 0.591) 1.162 6.156 ( 0.057 0.065 -0.011) 0.087 6.162 ( 0.197 0.321 -0.119) 0.395 6.172 ( -0.098 -0.499 -0.606) 0.791 ======================= Grid point 31 (19/20) ======================= q-point: ( 0.33 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 3.477 9.737 2.996) 10.764 0.945 ( 1.805 7.397 -2.821) 8.120 0.976 ( -0.904 4.412 0.188) 4.508 1.004 ( -0.784 5.541 0.232) 5.601 1.066 ( 2.982 -3.898 2.298) 5.419 1.079 ( 3.045 -1.320 0.738) 3.400 1.119 ( 2.683 3.457 1.092) 4.510 1.149 ( 0.872 -1.337 -2.188) 2.708 1.166 ( 0.830 1.345 -0.608) 1.693 1.214 ( -1.840 -2.097 0.664) 2.867 1.224 ( 0.600 1.903 -0.552) 2.070 1.278 ( 1.627 3.691 -1.461) 4.290 1.291 ( 0.784 -1.292 0.915) 1.767 1.318 ( -0.087 -1.059 -1.355) 1.722 1.341 ( -0.878 0.637 -0.876) 1.395 1.367 ( -2.251 -1.659 0.976) 2.962 1.417 ( -2.235 1.888 -1.944) 3.513 1.446 ( -3.173 0.372 0.531) 3.239 1.450 ( 0.319 -0.780 -0.744) 1.124 1.484 ( -4.361 -1.777 -0.186) 4.712 1.613 ( 5.445 2.219 -0.595) 5.910 1.646 ( 3.692 -0.207 -1.154) 3.874 1.671 ( 5.213 -0.227 1.031) 5.319 1.699 ( 6.014 -1.020 1.147) 6.207 1.755 ( 1.383 0.719 -0.825) 1.764 1.787 ( 0.671 -0.469 1.723) 1.907 1.813 ( -2.063 -0.938 0.537) 2.329 1.834 ( 0.465 -0.997 1.517) 1.874 1.843 ( -2.263 -0.024 1.212) 2.567 1.879 ( -0.303 -3.328 0.804) 3.438 1.893 ( 0.230 2.633 -0.437) 2.679 1.929 ( 0.314 0.344 0.386) 0.605 1.946 ( -1.245 2.817 0.875) 3.202 1.968 ( -0.894 -0.913 0.085) 1.280 1.973 ( -0.835 0.180 -0.637) 1.065 2.003 ( -0.618 -0.418 -0.628) 0.976 2.022 ( -1.285 -1.582 0.621) 2.131 2.041 ( -1.439 -2.784 -0.281) 3.146 2.102 ( -3.706 2.096 -0.758) 4.325 2.134 ( -1.307 -0.159 1.621) 2.088 2.147 ( -1.285 -1.457 2.125) 2.879 2.163 ( 1.697 0.626 -2.192) 2.842 2.172 ( 2.155 1.423 -0.443) 2.620 2.185 ( -1.952 0.421 1.661) 2.597 2.202 ( -1.913 -0.341 -0.406) 1.985 2.227 ( 1.571 -0.220 -4.168) 4.459 2.249 ( -0.487 1.587 -1.103) 1.993 2.276 ( -2.612 -0.677 0.450) 2.735 2.306 ( -1.411 -0.020 -0.679) 1.566 2.325 ( -0.089 0.818 0.608) 1.023 2.354 ( -0.022 -3.795 1.436) 4.057 2.389 ( 1.258 -3.248 1.488) 3.787 2.418 ( 0.360 0.145 0.578) 0.696 2.432 ( -1.358 1.409 -2.576) 3.235 2.438 ( 1.187 -0.439 -0.116) 1.271 2.484 ( 0.755 -0.510 -2.219) 2.399 2.490 ( -3.459 -0.310 0.236) 3.481 2.511 ( 0.495 -2.278 -0.523) 2.389 2.533 ( -0.310 0.955 -1.062) 1.461 2.565 ( -0.307 -0.987 2.423) 2.635 2.585 ( -0.571 0.264 -1.558) 1.680 2.602 ( -2.440 0.592 -0.774) 2.627 2.630 ( 0.943 0.400 -0.158) 1.037 2.670 ( 0.670 1.399 0.782) 1.737 2.675 ( 0.178 -0.846 -1.194) 1.474 2.709 ( -0.260 0.543 -0.101) 0.610 2.725 ( -0.110 0.129 0.894) 0.910 2.737 ( 0.598 -1.555 2.182) 2.745 2.758 ( -0.471 0.202 -0.429) 0.668 2.783 ( -0.332 -0.089 -0.822) 0.891 2.814 ( 1.660 -2.069 2.687) 3.776 2.833 ( -0.832 -0.591 0.103) 1.025 2.867 ( -2.311 1.813 0.662) 3.011 2.889 ( -0.025 2.254 -0.626) 2.340 2.902 ( -2.930 0.303 0.477) 2.984 2.929 ( 0.040 -1.797 -1.358) 2.252 2.964 ( 1.514 -1.835 -1.665) 2.904 3.002 ( -5.527 2.941 -2.378) 6.697 3.026 ( -1.043 -5.555 0.458) 5.670 3.037 ( 0.127 0.492 -0.450) 0.679 3.061 ( 1.903 -0.230 -0.645) 2.022 3.098 ( -2.621 -2.230 0.082) 3.442 3.143 ( -1.765 -0.388 0.118) 1.811 3.155 ( -1.838 -2.168 -3.818) 4.759 3.212 ( 3.358 -1.488 4.158) 5.548 3.218 ( 3.097 -1.698 3.329) 4.853 3.334 ( -1.205 0.953 1.253) 1.982 3.353 ( 0.605 -0.784 1.455) 1.760 3.402 ( 1.166 2.066 0.185) 2.379 3.437 ( 2.435 -0.716 -0.080) 2.540 3.456 ( 1.646 1.069 0.268) 1.981 3.484 ( 2.841 -0.961 -0.958) 3.149 3.535 ( 0.078 0.624 0.431) 0.762 3.545 ( -0.600 0.293 -0.928) 1.143 3.569 ( -0.576 0.657 3.397) 3.508 3.604 ( -0.651 -2.504 1.159) 2.835 3.621 ( -0.194 1.359 -0.749) 1.564 3.645 ( 1.208 -0.596 -4.019) 4.239 3.675 ( 4.209 1.100 -3.012) 5.291 3.699 ( 2.606 -1.066 -0.575) 2.874 3.733 ( -1.928 -0.373 -1.349) 2.383 3.741 ( -1.562 -1.406 -2.379) 3.174 3.813 ( -1.236 0.421 3.767) 3.987 3.819 ( -1.376 -0.250 3.893) 4.136 3.860 ( 0.966 1.123 1.007) 1.791 3.880 ( -0.864 -0.611 2.477) 2.694 3.899 ( 1.511 0.424 -1.604) 2.244 3.906 ( 2.544 -0.053 -1.917) 3.186 4.048 ( 2.222 1.106 -1.078) 2.706 4.067 ( 2.117 -0.699 -0.558) 2.298 4.078 ( 0.561 1.384 0.585) 1.604 4.098 ( 0.175 -0.558 0.345) 0.679 4.237 ( -1.510 2.670 -0.404) 3.094 4.265 ( -2.105 2.308 -0.095) 3.125 4.298 ( -1.174 -2.495 -0.204) 2.765 4.318 ( -1.861 -2.162 0.170) 2.858 4.681 ( 0.130 0.304 0.679) 0.755 4.691 ( 0.012 -0.327 -0.101) 0.342 4.716 ( 0.048 -0.346 0.316) 0.471 4.733 ( 0.134 -1.590 -0.999) 1.883 4.792 ( -0.222 0.356 -0.048) 0.423 4.797 ( -0.311 0.026 -0.328) 0.453 4.814 ( 0.291 -0.314 0.388) 0.578 4.818 ( 0.262 -0.614 0.001) 0.667 5.052 ( -0.187 2.244 0.560) 2.320 5.066 ( -0.179 1.868 -0.428) 1.924 5.099 ( -0.138 -2.134 0.345) 2.166 5.107 ( -0.074 -1.839 -0.232) 1.855 5.158 ( -0.242 0.559 0.107) 0.618 5.162 ( -0.334 0.383 -0.163) 0.534 5.180 ( -0.406 -1.241 0.125) 1.312 5.183 ( -0.311 -1.386 -0.125) 1.426 5.277 ( 0.359 1.545 0.137) 1.592 5.281 ( 0.275 1.477 -0.155) 1.510 5.304 ( 0.186 -0.637 0.255) 0.711 5.309 ( 0.008 -0.810 -0.124) 0.819 5.390 ( 1.700 1.579 0.133) 2.324 5.404 ( 1.558 1.085 -0.471) 1.956 5.417 ( 0.292 0.068 0.582) 0.655 5.432 ( 0.593 -0.515 -0.066) 0.788 5.571 ( -0.986 0.367 0.166) 1.065 5.580 ( -1.476 0.745 -0.083) 1.656 5.582 ( -1.158 -0.756 0.142) 1.390 5.595 ( -1.606 -0.618 -0.294) 1.745 5.667 ( 0.907 0.402 0.002) 0.992 5.673 ( 0.578 0.469 -0.033) 0.745 5.689 ( 1.499 -1.478 -0.192) 2.114 5.697 ( 1.192 -1.596 0.166) 1.999 5.743 ( -1.140 0.289 0.004) 1.176 5.749 ( -1.122 -0.175 -0.223) 1.158 5.756 ( -0.675 -0.469 0.311) 0.879 5.760 ( -0.752 -0.701 0.127) 1.036 5.845 ( 0.660 0.672 0.385) 1.017 5.851 ( 0.778 0.414 -0.253) 0.917 5.856 ( 1.120 -0.363 -0.102) 1.181 5.860 ( 1.042 -0.313 0.092) 1.092 5.930 ( 0.055 0.872 0.297) 0.923 5.932 ( -0.237 1.213 -0.219) 1.255 5.945 ( -0.643 0.798 0.273) 1.060 5.959 ( -0.946 0.033 -0.481) 1.062 6.006 ( 0.022 1.786 0.717) 1.924 6.025 ( -0.166 1.730 -0.845) 1.933 6.039 ( 0.281 -1.636 0.830) 1.856 6.057 ( 0.401 -1.494 -0.925) 1.802 6.140 ( -0.062 0.851 0.610) 1.049 6.152 ( -0.379 -0.347 0.515) 0.727 6.161 ( -0.221 0.404 -0.434) 0.633 6.167 ( -0.168 -0.167 -0.809) 0.843 ======================= Grid point 32 (20/20) ======================= q-point: (-0.33 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( -4.574 9.230 2.574) 10.618 0.938 ( -0.363 5.843 -0.037) 5.855 0.985 ( -0.494 7.283 -1.945) 7.554 1.026 ( -1.105 4.510 -0.601) 4.682 1.072 ( 2.334 0.389 2.677) 3.573 1.094 ( -1.544 0.928 -1.187) 2.158 1.140 ( -0.049 -1.474 -1.072) 1.823 1.159 ( -1.492 -3.018 -2.518) 4.204 1.170 ( -2.292 0.202 -0.241) 2.313 1.209 ( -1.166 -0.759 0.426) 1.455 1.225 ( -1.047 1.194 0.803) 1.779 1.268 ( 1.067 3.508 1.696) 4.040 1.274 ( -4.163 -3.212 -0.906) 5.335 1.294 ( -0.903 3.282 0.189) 3.409 1.334 ( 1.011 -1.543 -1.384) 2.306 1.365 ( 3.224 4.153 1.505) 5.469 1.386 ( 1.443 -3.748 0.029) 4.016 1.437 ( 1.655 -2.298 0.290) 2.846 1.468 ( 3.188 1.629 -1.364) 3.832 1.495 ( 2.345 -1.556 -0.423) 2.846 1.610 ( -5.618 1.636 -0.493) 5.872 1.628 ( -3.804 0.199 0.493) 3.841 1.684 ( -5.939 0.431 -0.490) 5.974 1.707 ( -4.027 -1.452 0.543) 4.315 1.760 ( -1.063 1.950 -0.602) 2.301 1.809 ( 1.857 -1.010 0.532) 2.180 1.818 ( -1.640 -0.684 0.558) 1.863 1.843 ( -0.856 -3.016 0.089) 3.137 1.860 ( -0.068 2.992 -0.167) 2.998 1.879 ( 0.779 0.722 0.819) 1.341 1.887 ( 1.713 -0.595 -0.131) 1.818 1.905 ( 0.989 -1.576 2.552) 3.158 1.927 ( -0.036 1.363 1.393) 1.949 1.958 ( 0.420 -1.080 0.554) 1.284 1.978 ( 3.434 0.642 -0.657) 3.555 2.003 ( 2.535 -0.885 0.121) 2.688 2.029 ( -2.471 -0.706 -0.568) 2.632 2.052 ( 1.525 -0.852 -0.278) 1.769 2.093 ( 1.343 -0.963 0.166) 1.661 2.108 ( -0.327 -1.305 2.247) 2.619 2.116 ( 0.759 0.713 0.739) 1.277 2.150 ( 0.984 -0.729 1.856) 2.223 2.161 ( 2.342 1.079 -1.451) 2.959 2.199 ( -1.554 1.009 -0.211) 1.865 2.217 ( 1.113 -0.858 -1.162) 1.824 2.246 ( -0.619 0.604 -1.969) 2.150 2.267 ( 2.089 3.039 -1.150) 3.863 2.282 ( 1.689 -0.048 -1.345) 2.160 2.312 ( 1.269 -0.088 -1.824) 2.224 2.345 ( 0.414 2.227 2.803) 3.604 2.370 ( -1.656 0.572 0.363) 1.789 2.378 ( -0.100 -0.887 -1.027) 1.361 2.390 ( 1.661 -5.185 -0.229) 5.450 2.421 ( -0.594 0.470 0.431) 0.872 2.457 ( -1.479 -2.632 0.191) 3.025 2.470 ( 2.125 -1.242 -1.629) 2.952 2.485 ( -0.204 -3.003 0.585) 3.066 2.507 ( 0.603 -2.741 0.235) 2.816 2.526 ( 0.317 3.184 -1.750) 3.648 2.577 ( 0.331 2.493 1.343) 2.851 2.593 ( 0.578 -1.137 -1.651) 2.086 2.603 ( 2.699 -1.457 -1.040) 3.239 2.620 ( -1.249 1.681 0.238) 2.108 2.661 ( -0.056 0.248 0.045) 0.258 2.690 ( -0.938 1.786 -0.266) 2.035 2.711 ( 2.041 0.205 1.768) 2.708 2.735 ( -1.372 -0.809 -0.602) 1.703 2.742 ( -1.054 1.604 0.063) 1.920 2.766 ( 3.103 -0.808 -0.116) 3.209 2.774 ( 0.772 0.963 -0.522) 1.340 2.811 ( -1.454 -1.738 1.352) 2.638 2.829 ( -0.865 -3.726 1.596) 4.145 2.863 ( -0.306 0.714 0.088) 0.782 2.876 ( 1.513 -1.160 1.471) 2.408 2.914 ( 0.162 1.028 -1.081) 1.501 2.933 ( 1.123 -1.654 -0.360) 2.031 2.964 ( 0.359 -1.958 -1.193) 2.321 2.999 ( 1.809 2.615 -0.241) 3.188 3.011 ( 3.938 -0.853 -2.946) 4.992 3.049 ( -0.510 -0.498 0.228) 0.748 3.090 ( 0.273 -1.660 -2.096) 2.687 3.102 ( -0.073 0.103 -0.130) 0.181 3.119 ( 3.123 -0.838 -1.428) 3.535 3.168 ( 3.717 -4.377 -3.141) 6.545 3.259 ( -0.910 0.635 1.538) 1.897 3.284 ( 0.820 -0.044 4.267) 4.345 3.306 ( -2.480 -0.780 -0.266) 2.614 3.313 ( 0.256 -0.131 3.541) 3.553 3.402 ( -2.149 0.418 1.183) 2.488 3.412 ( -2.978 -0.473 -0.573) 3.070 3.426 ( -4.830 1.632 1.184) 5.234 3.470 ( -3.108 -2.170 1.942) 4.259 3.521 ( -1.143 0.202 -1.873) 2.204 3.536 ( -0.153 -1.289 0.932) 1.598 3.575 ( 0.976 2.251 4.764) 5.359 3.598 ( -0.431 3.109 -1.589) 3.518 3.621 ( -0.134 -1.438 0.930) 1.718 3.653 ( -3.412 0.505 -1.641) 3.820 3.656 ( 0.077 -1.409 -2.188) 2.603 3.684 ( -1.711 -2.362 -0.523) 2.963 3.710 ( -1.082 0.724 0.048) 1.303 3.726 ( 0.069 -0.750 -0.931) 1.198 3.818 ( 0.206 0.717 2.794) 2.892 3.827 ( 0.620 0.033 1.962) 2.058 3.893 ( 2.794 -0.233 -2.157) 3.537 3.897 ( 2.847 -0.528 -1.560) 3.289 3.952 ( 1.379 1.113 -3.967) 4.345 3.973 ( 2.146 -0.924 -4.262) 4.860 4.008 ( -4.974 1.566 2.973) 6.003 4.036 ( -4.894 -1.173 2.637) 5.682 4.073 ( -0.942 1.400 0.505) 1.761 4.089 ( -1.094 -0.109 0.679) 1.292 4.240 ( 1.341 2.840 -0.689) 3.215 4.263 ( 2.114 2.091 0.080) 2.975 4.298 ( 1.112 -2.070 -0.116) 2.352 4.317 ( 1.880 -2.540 0.236) 3.169 4.681 ( -0.142 0.328 0.620) 0.715 4.693 ( 0.084 -0.484 -0.102) 0.502 4.715 ( -0.145 -0.233 0.353) 0.448 4.733 ( -0.120 -1.594 -0.977) 1.874 4.793 ( 0.305 0.212 0.042) 0.374 4.794 ( 0.106 0.183 -0.280) 0.351 4.815 ( -0.181 -0.383 0.323) 0.532 4.818 ( -0.288 -0.548 -0.026) 0.620 5.055 ( 0.335 2.188 0.614) 2.297 5.065 ( 0.093 1.991 -0.545) 2.066 5.100 ( 0.146 -2.077 0.382) 2.117 5.106 ( 0.045 -1.956 -0.255) 1.973 5.158 ( 0.234 0.469 0.128) 0.539 5.162 ( 0.314 0.472 -0.149) 0.586 5.180 ( 0.350 -1.327 0.126) 1.378 5.183 ( 0.350 -1.302 -0.115) 1.354 5.278 ( -0.300 1.484 0.122) 1.519 5.281 ( -0.261 1.601 -0.246) 1.641 5.304 ( -0.197 -0.721 0.324) 0.815 5.308 ( -0.045 -0.761 -0.108) 0.770 5.387 ( -1.739 1.429 0.260) 2.265 5.401 ( -1.243 0.924 -0.126) 1.554 5.422 ( -0.780 0.038 0.129) 0.791 5.433 ( -0.363 -0.184 -0.182) 0.446 5.571 ( 1.183 0.445 0.214) 1.282 5.577 ( 1.408 0.445 0.067) 1.478 5.584 ( 1.148 -0.414 0.055) 1.221 5.594 ( 1.421 -0.776 -0.274) 1.642 5.669 ( -0.857 0.232 -0.115) 0.895 5.671 ( -0.654 0.628 0.087) 0.911 5.686 ( -1.602 -1.271 0.025) 2.045 5.699 ( -1.105 -1.828 -0.040) 2.136 5.742 ( 1.110 0.213 0.038) 1.131 5.746 ( 1.042 -0.181 0.005) 1.058 5.759 ( 0.768 -0.477 0.084) 0.908 5.760 ( 0.813 -0.562 0.087) 0.992 5.844 ( -0.707 0.615 0.308) 0.987 5.852 ( -1.242 -0.241 0.131) 1.272 5.854 ( -0.615 0.523 -0.318) 0.868 5.865 ( -0.938 -0.438 -0.140) 1.045 5.926 ( -0.065 1.137 0.261) 1.169 5.935 ( 0.252 0.963 -0.171) 1.010 5.947 ( 0.654 0.518 0.423) 0.935 5.955 ( 0.810 0.282 -0.492) 0.989 6.008 ( 0.101 1.634 0.714) 1.786 6.024 ( 0.117 1.811 -0.898) 2.025 6.038 ( -0.371 -1.465 0.797) 1.709 6.058 ( -0.327 -1.600 -0.875) 1.852 6.146 ( 0.040 0.351 0.559) 0.661 6.148 ( 0.483 0.130 0.673) 0.839 6.157 ( 0.035 0.704 -0.710) 1.000 6.169 ( 0.283 -0.469 -0.654) 0.853 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/10584 10.0 75.830 67.049 45.769 0.000 0.601 0.000 3/10584 20.0 15.632 14.136 8.549 0.000 0.198 0.000 3/10584 30.0 6.706 6.036 3.447 0.000 0.076 0.000 3/10584 40.0 4.015 3.607 1.998 0.000 0.038 0.000 3/10584 50.0 2.832 2.541 1.389 0.000 0.021 0.000 3/10584 60.0 2.188 1.961 1.067 0.000 0.012 0.000 3/10584 70.0 1.786 1.599 0.869 0.000 0.007 0.000 3/10584 80.0 1.513 1.354 0.735 0.000 0.004 0.000 3/10584 90.0 1.314 1.175 0.638 0.000 0.002 0.000 3/10584 100.0 1.163 1.040 0.565 0.000 0.001 0.000 3/10584 110.0 1.044 0.934 0.507 0.000 0.000 0.000 3/10584 120.0 0.948 0.848 0.461 0.000 -0.000 0.000 3/10584 130.0 0.869 0.777 0.422 0.000 -0.001 0.000 3/10584 140.0 0.802 0.717 0.390 0.000 -0.001 0.000 3/10584 150.0 0.745 0.666 0.362 0.000 -0.001 0.000 3/10584 160.0 0.696 0.622 0.338 0.000 -0.001 0.000 3/10584 170.0 0.653 0.584 0.318 0.000 -0.001 0.000 3/10584 180.0 0.615 0.550 0.299 0.000 -0.001 0.000 3/10584 190.0 0.581 0.520 0.283 0.000 -0.001 0.000 3/10584 200.0 0.551 0.493 0.268 0.000 -0.001 0.000 3/10584 210.0 0.524 0.469 0.255 0.000 -0.001 0.000 3/10584 220.0 0.499 0.447 0.243 0.000 -0.001 0.000 3/10584 230.0 0.477 0.427 0.232 0.000 -0.001 0.000 3/10584 240.0 0.457 0.409 0.222 0.000 -0.001 0.000 3/10584 250.0 0.438 0.392 0.213 0.000 -0.001 0.000 3/10584 260.0 0.421 0.377 0.205 0.000 -0.001 0.000 3/10584 270.0 0.405 0.363 0.197 0.000 -0.001 0.000 3/10584 280.0 0.390 0.350 0.190 0.000 -0.001 0.000 3/10584 290.0 0.377 0.337 0.184 0.000 -0.001 0.000 3/10584 300.0 0.364 0.326 0.177 0.000 -0.001 0.000 3/10584 310.0 0.352 0.315 0.172 0.000 -0.001 0.000 3/10584 320.0 0.341 0.305 0.166 0.000 -0.001 0.000 3/10584 330.0 0.330 0.296 0.161 0.000 -0.001 0.000 3/10584 340.0 0.321 0.287 0.156 0.000 -0.001 0.000 3/10584 350.0 0.311 0.279 0.152 0.000 -0.001 0.000 3/10584 360.0 0.303 0.271 0.147 0.000 -0.001 0.000 3/10584 370.0 0.294 0.264 0.143 0.000 -0.001 0.000 3/10584 380.0 0.287 0.257 0.140 0.000 -0.001 0.000 3/10584 390.0 0.279 0.250 0.136 0.000 -0.001 0.000 3/10584 400.0 0.272 0.244 0.133 0.000 -0.001 0.000 3/10584 410.0 0.266 0.238 0.129 0.000 -0.001 0.000 3/10584 420.0 0.259 0.232 0.126 0.000 -0.001 0.000 3/10584 430.0 0.253 0.227 0.123 0.000 -0.001 0.000 3/10584 440.0 0.247 0.222 0.121 0.000 -0.001 0.000 3/10584 450.0 0.242 0.217 0.118 0.000 -0.001 0.000 3/10584 460.0 0.236 0.212 0.115 0.000 -0.001 0.000 3/10584 470.0 0.231 0.207 0.113 0.000 -0.001 0.000 3/10584 480.0 0.227 0.203 0.110 0.000 -0.001 0.000 3/10584 490.0 0.222 0.199 0.108 0.000 -0.001 0.000 3/10584 500.0 0.217 0.195 0.106 0.000 -0.001 0.000 3/10584 510.0 0.213 0.191 0.104 0.000 -0.001 0.000 3/10584 520.0 0.209 0.187 0.102 0.000 -0.001 0.000 3/10584 530.0 0.205 0.184 0.100 0.000 -0.001 0.000 3/10584 540.0 0.201 0.180 0.098 0.000 -0.001 0.000 3/10584 550.0 0.198 0.177 0.096 0.000 -0.001 0.000 3/10584 560.0 0.194 0.174 0.095 0.000 -0.001 0.000 3/10584 570.0 0.191 0.171 0.093 0.000 -0.001 0.000 3/10584 580.0 0.187 0.168 0.091 0.000 -0.001 0.000 3/10584 590.0 0.184 0.165 0.090 0.000 -0.001 0.000 3/10584 600.0 0.181 0.162 0.088 0.000 -0.001 0.000 3/10584 610.0 0.178 0.160 0.087 0.000 -0.001 0.000 3/10584 620.0 0.175 0.157 0.085 0.000 -0.001 0.000 3/10584 630.0 0.173 0.155 0.084 0.000 -0.001 0.000 3/10584 640.0 0.170 0.152 0.083 0.000 -0.001 0.000 3/10584 650.0 0.167 0.150 0.081 0.000 -0.001 0.000 3/10584 660.0 0.165 0.148 0.080 0.000 -0.001 0.000 3/10584 670.0 0.162 0.145 0.079 0.000 -0.001 0.000 3/10584 680.0 0.160 0.143 0.078 0.000 -0.001 0.000 3/10584 690.0 0.157 0.141 0.077 0.000 -0.001 0.000 3/10584 700.0 0.155 0.139 0.076 0.000 -0.001 0.000 3/10584 710.0 0.153 0.137 0.075 0.000 -0.001 0.000 3/10584 720.0 0.151 0.135 0.074 0.000 -0.001 0.000 3/10584 730.0 0.149 0.133 0.073 0.000 -0.001 0.000 3/10584 740.0 0.147 0.132 0.072 0.000 -0.001 0.000 3/10584 750.0 0.145 0.130 0.071 0.000 -0.001 0.000 3/10584 760.0 0.143 0.128 0.070 0.000 -0.001 0.000 3/10584 770.0 0.141 0.126 0.069 0.000 -0.001 0.000 3/10584 780.0 0.139 0.125 0.068 0.000 -0.001 0.000 3/10584 790.0 0.138 0.123 0.067 0.000 -0.001 0.000 3/10584 800.0 0.136 0.122 0.066 0.000 -0.001 0.000 3/10584 810.0 0.134 0.120 0.065 0.000 -0.001 0.000 3/10584 820.0 0.132 0.119 0.065 0.000 -0.001 0.000 3/10584 830.0 0.131 0.117 0.064 0.000 -0.001 0.000 3/10584 840.0 0.129 0.116 0.063 0.000 -0.000 0.000 3/10584 850.0 0.128 0.115 0.062 0.000 -0.000 0.000 3/10584 860.0 0.126 0.113 0.062 0.000 -0.000 0.000 3/10584 870.0 0.125 0.112 0.061 0.000 -0.000 0.000 3/10584 880.0 0.123 0.111 0.060 0.000 -0.000 0.000 3/10584 890.0 0.122 0.109 0.059 0.000 -0.000 0.000 3/10584 900.0 0.121 0.108 0.059 0.000 -0.000 0.000 3/10584 910.0 0.119 0.107 0.058 0.000 -0.000 0.000 3/10584 920.0 0.118 0.106 0.058 0.000 -0.000 0.000 3/10584 930.0 0.117 0.105 0.057 0.000 -0.000 0.000 3/10584 940.0 0.116 0.104 0.056 0.000 -0.000 0.000 3/10584 950.0 0.114 0.103 0.056 0.000 -0.000 0.000 3/10584 960.0 0.113 0.101 0.055 0.000 -0.000 0.000 3/10584 970.0 0.112 0.100 0.055 0.000 -0.000 0.000 3/10584 980.0 0.111 0.099 0.054 0.000 -0.000 0.000 3/10584 990.0 0.110 0.098 0.053 0.000 -0.000 0.000 3/10584 1000.0 0.109 0.097 0.053 0.000 -0.000 0.000 3/10584 Thermal conductivity related properties were written into "kappa-m373.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:33:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|