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c7270bbdb5
Co-authored-by: DCM-Uni-Paderborn <DCM-Uni-Paderborn@users.noreply.github.com> Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org>
79 lines
1.5 KiB
Text
79 lines
1.5 KiB
Text
&GLOBAL
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DIRECT_GENERALIZED_DIAGONALIZATION T
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EPS_CHECK_DIAG 1.0E-12
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PREFERRED_DIAG_LIBRARY CUSOLVER
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PRINT_LEVEL LOW
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PROJECT Si8-generalized-complex
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RUN_TYPE ENERGY
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&END GLOBAL
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&FORCE_EVAL
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METHOD QS
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&DFT
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BASIS_SET_FILE_NAME GTH_BASIS_SETS
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POTENTIAL_FILE_NAME GTH_POTENTIALS
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&KPOINTS
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FULL_GRID ON
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PARALLEL_GROUP_SIZE 0
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SCHEME MONKHORST-PACK 2 1 1
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SYMMETRY ON
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VERBOSE F
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WAVEFUNCTIONS COMPLEX
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&END KPOINTS
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&MGRID
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CUTOFF 40
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NGRIDS 4
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&END MGRID
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&QS
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EXTRAPOLATION PS
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EXTRAPOLATION_ORDER 2
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METHOD GPW
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&END QS
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&SCF
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ADDED_MOS 20 20
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EPS_DIIS 1.0E-7
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EPS_SCF 1.0E-5
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IGNORE_CONVERGENCE_FAILURE
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MAX_SCF 5
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SCF_GUESS MOPAC
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&MIXING
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ALPHA 0.4
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METHOD DIRECT_P_MIXING
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&END MIXING
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&OT OFF
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ENERGY_GAP 0.001
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PRECONDITIONER FULL_ALL
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&END OT
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&OUTER_SCF OFF
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EPS_SCF 1.0E-6
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MAX_SCF 1
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&END OUTER_SCF
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&PRINT
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&RESTART OFF
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&END RESTART
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&END PRINT
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&SMEAR
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METHOD GAUSSIAN
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SIGMA [eV] 0.05
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&END SMEAR
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&END SCF
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&XC
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&XC_FUNCTIONAL PBE
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&END XC_FUNCTIONAL
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&END XC
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&END DFT
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&SUBSYS
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&CELL
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ABC 5.42858871335 5.42858871335 5.42858871335
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&END CELL
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&KIND Si
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BASIS_SET DZVP-GTH
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POTENTIAL GTH-PBE-q4
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&END KIND
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&TOPOLOGY
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CONNECTIVITY OFF
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COORDINATE XYZ
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COORD_FILE_NAME ../sample_xyz/SI_8.xyz
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&END TOPOLOGY
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&END SUBSYS
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&END FORCE_EVAL
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