mirror of https://github.com/phonopy/phonopy.git
104 lines
2.7 KiB
Plaintext
104 lines
2.7 KiB
Plaintext
# Generated by Phonopy
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&FORCE_EVAL
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METHOD QS
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STRESS_TENSOR ANALYTICAL
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&PRINT
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&FORCES
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FILENAME forces
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&END FORCES
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&STRESS_TENSOR ON
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FILENAME __STD_OUT__
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&END STRESS_TENSOR
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&END PRINT
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&SUBSYS
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&KIND O
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BASIS_SET TZVP-GTH-q6
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POTENTIAL GTH-PBE-q6
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&END KIND
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&KIND Si
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BASIS_SET TZVP-GTH-q4
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POTENTIAL GTH-PBE-q4
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&END KIND
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&PRINT
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&ATOMIC_COORDINATES ON
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&END ATOMIC_COORDINATES
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&END PRINT
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&COORD
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Si 2.3162255229945146 0.0 3.6695568257685047
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Si 1.3323390752693829 2.307678971275906 0.0
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Si 3.8227909120360226 2.0059101438071467 1.834778412884252
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O 1.3512171136916002 1.1883812172809407 4.282678462181227
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O 2.8440116034664102 2.5492101599573704 0.6131216364127217
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O 3.276126793141911 0.5759977378447414 2.447900049296974
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O -1.13923472307504 3.125207897802112 3.056435189355782
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O 0.7856749563752703 3.7375913772383114 4.891213602240035
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O 0.3535597666997692 1.764378955125682 1.2216567764715303
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&END COORD
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&CELL
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A 4.9809036735332795 0.0 0.0
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B -2.4904518367666397 4.313589115083053 0.0
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C 0.0 0.0 5.504335238652757
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ALPHA_BETA_GAMMA 90.0 90.0 90.0
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PERIODIC XYZ
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&END CELL
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&END SUBSYS
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&DFT
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BASIS_SET_FILE_NAME /home/USER/GTH_BASIS_SETS
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BASIS_SET_FILE_NAME /home/USER/BASIS_MOLOPT_UCL
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POTENTIAL_FILE_NAME /home/USER/GTH_POTENTIALS
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&PRINT
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&MOMENTS ON
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&END MOMENTS
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&END PRINT
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&XC
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&XC_GRID
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XC_DERIV NN50_SMOOTH
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&END XC_GRID
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&XC_FUNCTIONAL
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&PBE
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SCALE_X 1.0
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SCALE_C 1.0
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&END PBE
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&END XC_FUNCTIONAL
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&END XC
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&SCF
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SCF_GUESS ATOMIC
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EPS_SCF 1e-08
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MAX_SCF 50
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&OUTER_SCF
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MAX_SCF 50
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EPS_SCF 1e-08
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&END OUTER_SCF
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&OT .TRUE.
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MINIMIZER CG
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LINESEARCH 3PNT
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PRECONDITIONER FULL_SINGLE_INVERSE
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ENERGY_GAP 0.1
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&END OT
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&MIXING
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ALPHA 0.3
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METHOD BROYDEN_MIXING
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NBUFFER 8
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&END MIXING
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&DIAGONALIZATION .FALSE.
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&END DIAGONALIZATION
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&END SCF
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&QS
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EPS_DEFAULT 1e-15
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EXTRAPOLATION PS
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EXTRAPOLATION_ORDER 3
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METHOD GPW
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&END QS
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&MGRID
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CUTOFF 1000.0
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REL_CUTOFF 60.0
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&END MGRID
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&END DFT
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&END FORCE_EVAL
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&GLOBAL
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PROJECT_NAME SiO2
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PRINT_LEVEL LOW
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RUN_TYPE ENERGY_FORCE
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WALLTIME 08:55:00
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&END GLOBAL
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