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39fe4c47c6
Co-authored-by: Thomas D. Kuehne <tkuehne@cp2k.org> Co-authored-by: Thomas Kuehne <kuehne88@users.noreply.github.com>
61 lines
1.1 KiB
Text
61 lines
1.1 KiB
Text
&GLOBAL
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PRINT_LEVEL LOW
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PROJECT ICl_lanl2dz_gapw_xc_stress
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RUN_TYPE ENERGY_FORCE
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&END GLOBAL
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&FORCE_EVAL
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METHOD Quickstep
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STRESS_TENSOR ANALYTICAL
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&DFT
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BASIS_SET_FILE_NAME ./ECP_BASIS_POT
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POTENTIAL_FILE_NAME ./ECP_BASIS_POT
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&MGRID
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CUTOFF 160
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NGRIDS 4
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REL_CUTOFF 30
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&END MGRID
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&QS
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ALPHA_WEIGHTS 6.5
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EPS_DEFAULT 1.0E-9
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FORCE_PAW
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GAPW_1C_BASIS EXT_SMALL
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GAPW_ACCURATE_XCINT T
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METHOD GAPW_XC
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&END QS
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&SCF
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EPS_SCF 1.0E-7
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MAX_SCF 80
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SCF_GUESS ATOMIC
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&END SCF
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&XC
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DENSITY_CUTOFF 1.0E-11
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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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&PRINT
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&STRESS_TENSOR
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COMPONENTS
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&END STRESS_TENSOR
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&END PRINT
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&SUBSYS
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&CELL
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A 6.0 0.0 0.0
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B 0.25 6.1 0.0
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C 0.15 0.35 6.2
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&END CELL
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&COORD
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Cl 0.000000 0.000000 0.000000
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I 0.250000 0.100000 2.490000
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&END COORD
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&KIND Cl
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BASIS_SET LANL2DZ
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POTENTIAL ECP LANL2DZ_ECP
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&END KIND
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&KIND I
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BASIS_SET LANL2DZ
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POTENTIAL ECP LANL2DZ_ECP
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&END KIND
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&END SUBSYS
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&END FORCE_EVAL
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