# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/14a8572d-8f69-4896-ad93-e642fddee947/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Sm2Zr2O7 / C2/m (12) / materials id 530294](https://mdr.nims.go.jp/datasets/b7411bd8-2f97-46f7-a89d-3918ea735878) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 3 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 112O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 32Sm 150.36000000 11.00000000 PAW_PBE Sm_3 07Sep2000 32Zr 91.22400000 12.00000000 PAW_PBE Zr_sv 04Jan2005 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 520.000000 EDIFF = 1.000000e-08 EDIFFG = -1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. 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ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma 2 3 1 0.000 0.000 0.000