mirror of https://github.com/phonopy/phonopy.git
121 lines
2.3 KiB
Plaintext
121 lines
2.3 KiB
Plaintext
@SET BASISDIR /home/USER/cp2k/Potentials
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&GLOBAL
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PROJECT SiO2
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PRINT_LEVEL LOW
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RUN_TYPE LR
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WALLTIME 23:55:00
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&END GLOBAL
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&FORCE_EVAL
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METHOD QS
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STRESS_TENSOR ANALYTICAL
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&DFT
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BASIS_SET_FILE_NAME ${BASISDIR}/GTH_BASIS_SETS
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BASIS_SET_FILE_NAME ${BASISDIR}/BASIS_MOLOPT_UCL
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POTENTIAL_FILE_NAME ${BASISDIR}/GTH_POTENTIALS
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&MGRID
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CUTOFF 1000
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REL_CUTOFF 60
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&END MGRID
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&QS
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EPS_DEFAULT 1.0E-15
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WF_INTERPOLATION PS
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EXTRAPOLATION_ORDER 3
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METHOD GPW
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&END QS
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&SCF
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&DIAGONALIZATION OFF
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&END DIAGONALIZATION
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&MIXING
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ALPHA 0.3
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METHOD BROYDEN_MIXING
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NBROYDEN 8
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&END MIXING
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!CHOLESKY INVERSE
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!SCF_GUESS ATOMIC
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SCF_GUESS RESTART
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EPS_SCF 1.0E-8
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&OT ON
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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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MAX_SCF 50
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&OUTER_SCF
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MAX_SCF 50
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EPS_SCF 1.0E-8
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&END OUTER_SCF
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&END SCF
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&XC
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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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&PRINT
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&MOMENTS ON
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&END MOMENTS
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&END PRINT
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&END DFT
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# to calcualte polarizability for all the system
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&PROPERTIES
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&LINRES
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EPS 1.0E-8
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MAX_ITER 100
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PRECONDITIONER FULL_SINGLE_INVERSE
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&POLAR on
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# DO_RAMAN TRUE
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&PRINT
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&POLAR_MATRIX ON
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&EACH
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QS_SCF 1
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&END EACH
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&END POLAR_MATRIX
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&END PRINT
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&END POLAR
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&END LINRES
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&END PROPERTIES
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&SUBSYS
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&CELL
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A 9.96180735 0.00000000 0.00000000
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B -4.98090367 8.62717823 0.00000000
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C 0.00000000 0.00000000 11.00867048
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PERIODIC XYZ
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&END CELL
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&TOPOLOGY
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COORD_FILE_FORMAT XYZ
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COORD_FILE_NAME ./positions.xyz
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&END TOPOLOGY
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&PRINT
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&ATOMIC_COORDINATES ON
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&END
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&END
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&KIND Si
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BASIS_SET TZV2P-GTH-q4
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POTENTIAL GTH-PBE-q4
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&END KIND
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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
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&END SUBSYS
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&PRINT
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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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&END FORCE_EVAL
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