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106 lines
2.1 KiB
Text
106 lines
2.1 KiB
Text
&GLOBAL
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PRINT_LEVEL LOW
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PROJECT SiO2_lr_quad
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#RUN_TYPE DEBUG
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RUN_TYPE ENERGY_FORCE
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&END GLOBAL
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&DEBUG
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DX 0.01
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&END DEBUG
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&MOTION
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&GEO_OPT
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MAX_ITER 1000
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MINIMIZER BFGS
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&BFGS
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&END BFGS
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&END GEO_OPT
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&END MOTION
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&FORCE_EVAL
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METHOD Quickstep
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&DFT
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&POISSON
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&EWALD
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ALPHA .5
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EWALD_TYPE ewald
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GMAX 21
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&MULTIPOLES
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MAX_MULTIPOLE_EXPANSION QUADRUPOLE
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&END MULTIPOLES
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&END EWALD
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&END POISSON
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&QS
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METHOD MNDO
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&SE
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INTEGRAL_SCREENING KDSO-D
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PERIODIC EWALD
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&COULOMB
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CUTOFF [angstrom] 8.0
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RC_RANGE [angstrom] 0.1
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&END COULOMB
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&LR_CORRECTION
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CUTOFF [angstrom] 5.0
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RC_RANGE [angstrom] 0.1
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&END LR_CORRECTION
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&PRINT
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&EWALD_INFO
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&END EWALD_INFO
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&END PRINT
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&SCREENING
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RC_RANGE [angstrom] 0.1
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RC_TAPER [angstrom] 6.0
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&END SCREENING
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&END SE
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&END QS
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&SCF
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EPS_SCF 1.0E-6
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MAX_SCF 30
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SCF_GUESS ATOMIC
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&OT
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MINIMIZER CG
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PRECONDITIONER FULL_ALL
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&END OT
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&OUTER_SCF
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EPS_SCF 1.0E-6
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MAX_SCF 6
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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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&END SCF
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&END DFT
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&PRINT
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&FORCES
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&END FORCES
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&END PRINT
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&SUBSYS
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&CELL
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ABC [angstrom] 4.91300 4.91300 5.40520
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ALPHA_BETA_GAMMA [deg] 90.00000 90.00000 120.00000
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&END CELL
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&COORD
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SCALED
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SI1 0.47010 -0.00000 0.33333
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OX1 0.41360 0.26760 0.21410
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SI1 0.00000 0.47010 0.66667
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OX1 0.73240 0.14600 0.54743
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SI1 0.52990 0.52990 0.00000
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OX1 0.85400 0.58640 0.88077
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OX1 0.26760 0.41360 0.78590
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OX1 0.14600 0.73240 0.45257
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OX1 0.58640 0.85400 0.11923
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&END COORD
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&KIND OX1
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ELEMENT O
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&END KIND
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&KIND SI1
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ELEMENT Si
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&END KIND
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&TOPOLOGY
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CONNECTIVITY OFF
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&END TOPOLOGY
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&END SUBSYS
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&END FORCE_EVAL
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