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ehermes/cp2k.inp

Created November 1, 2016 20:29
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cp2k.inp
!!! Generated by ASE !!!
&GLOBAL
PROJECT cp2k
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&STRESS_TENSOR ON
&END STRESS_TENSOR
&END PRINT
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF [eV] 5.442277204873448682e+03
&END MGRID
&SCF
MAX_SCF 50
&END SCF
&LS_SCF
MAX_SCF 50
&END LS_SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&KPOINTS
SCHEME GENERAL
FULL_GRID TRUE
UNITS B_VECTOR
KPOINT -0.375 -0.375 -0.375 1.0
KPOINT -0.375 -0.375 -0.125 1.0
KPOINT -0.375 -0.375 0.125 1.0
KPOINT -0.375 -0.375 0.375 1.0
KPOINT -0.375 -0.125 -0.375 1.0
KPOINT -0.375 -0.125 -0.125 1.0
KPOINT -0.375 -0.125 0.125 1.0
KPOINT -0.375 -0.125 0.375 1.0
KPOINT -0.375 0.125 -0.375 1.0
KPOINT -0.375 0.125 -0.125 1.0
KPOINT -0.375 0.125 0.125 1.0
KPOINT -0.375 0.125 0.375 1.0
KPOINT -0.375 0.375 -0.375 1.0
KPOINT -0.375 0.375 -0.125 1.0
KPOINT -0.375 0.375 0.125 1.0
KPOINT -0.375 0.375 0.375 1.0
KPOINT -0.125 -0.375 -0.375 1.0
KPOINT -0.125 -0.375 -0.125 1.0
KPOINT -0.125 -0.375 0.125 1.0
KPOINT -0.125 -0.375 0.375 1.0
KPOINT -0.125 -0.125 -0.375 1.0
KPOINT -0.125 -0.125 -0.125 1.0
KPOINT -0.125 -0.125 0.125 1.0
KPOINT -0.125 -0.125 0.375 1.0
KPOINT -0.125 0.125 -0.375 1.0
KPOINT -0.125 0.125 -0.125 1.0
KPOINT -0.125 0.125 0.125 1.0
KPOINT -0.125 0.125 0.375 1.0
KPOINT -0.125 0.375 -0.375 1.0
KPOINT -0.125 0.375 -0.125 1.0
KPOINT -0.125 0.375 0.125 1.0
KPOINT -0.125 0.375 0.375 1.0
KPOINT 0.125 -0.375 -0.375 1.0
KPOINT 0.125 -0.375 -0.125 1.0
KPOINT 0.125 -0.375 0.125 1.0
KPOINT 0.125 -0.375 0.375 1.0
KPOINT 0.125 -0.125 -0.375 1.0
KPOINT 0.125 -0.125 -0.125 1.0
KPOINT 0.125 -0.125 0.125 1.0
KPOINT 0.125 -0.125 0.375 1.0
KPOINT 0.125 0.125 -0.375 1.0
KPOINT 0.125 0.125 -0.125 1.0
KPOINT 0.125 0.125 0.125 1.0
KPOINT 0.125 0.125 0.375 1.0
KPOINT 0.125 0.375 -0.375 1.0
KPOINT 0.125 0.375 -0.125 1.0
KPOINT 0.125 0.375 0.125 1.0
KPOINT 0.125 0.375 0.375 1.0
KPOINT 0.375 -0.375 -0.375 1.0
KPOINT 0.375 -0.375 -0.125 1.0
KPOINT 0.375 -0.375 0.125 1.0
KPOINT 0.375 -0.375 0.375 1.0
KPOINT 0.375 -0.125 -0.375 1.0
KPOINT 0.375 -0.125 -0.125 1.0
KPOINT 0.375 -0.125 0.125 1.0
KPOINT 0.375 -0.125 0.375 1.0
KPOINT 0.375 0.125 -0.375 1.0
KPOINT 0.375 0.125 -0.125 1.0
KPOINT 0.375 0.125 0.125 1.0
KPOINT 0.375 0.125 0.375 1.0
KPOINT 0.375 0.375 -0.375 1.0
KPOINT 0.375 0.375 -0.125 1.0
KPOINT 0.375 0.375 0.125 1.0
KPOINT 0.375 0.375 0.375 1.0
&BAND_STRUCTURE
ADDED_MOS 12
FILE_NAME cp2k.band_structure
&KPOINT_SET
NPOINTS 1
UNITS B_VECTOR
SPECIAL_POINT 0.5 0.25 0.75
SPECIAL_POINT 0.5 0.2625 0.7375
SPECIAL_POINT 0.5 0.275 0.725
SPECIAL_POINT 0.5 0.2875 0.7125
SPECIAL_POINT 0.5 0.3 0.7
SPECIAL_POINT 0.5 0.3125 0.6875
SPECIAL_POINT 0.5 0.325 0.675
SPECIAL_POINT 0.5 0.3375 0.6625
SPECIAL_POINT 0.5 0.35 0.65
SPECIAL_POINT 0.5 0.3625 0.6375
SPECIAL_POINT 0.5 0.375 0.625
SPECIAL_POINT 0.5 0.3875 0.6125
SPECIAL_POINT 0.5 0.4 0.6
SPECIAL_POINT 0.5 0.4125 0.5875
SPECIAL_POINT 0.5 0.425 0.575
SPECIAL_POINT 0.5 0.4375 0.5625
SPECIAL_POINT 0.5 0.45 0.55
SPECIAL_POINT 0.5 0.4625 0.5375
SPECIAL_POINT 0.5 0.475 0.525
SPECIAL_POINT 0.5 0.4875 0.5125
SPECIAL_POINT 0.5 0.5 0.5
SPECIAL_POINT 0.479166666667 0.479166666667 0.479166666667
SPECIAL_POINT 0.458333333333 0.458333333333 0.458333333333
SPECIAL_POINT 0.4375 0.4375 0.4375
SPECIAL_POINT 0.416666666667 0.416666666667 0.416666666667
SPECIAL_POINT 0.395833333333 0.395833333333 0.395833333333
SPECIAL_POINT 0.375 0.375 0.375
SPECIAL_POINT 0.354166666667 0.354166666667 0.354166666667
SPECIAL_POINT 0.333333333333 0.333333333333 0.333333333333
SPECIAL_POINT 0.3125 0.3125 0.3125
SPECIAL_POINT 0.291666666667 0.291666666667 0.291666666667
SPECIAL_POINT 0.270833333333 0.270833333333 0.270833333333
SPECIAL_POINT 0.25 0.25 0.25
SPECIAL_POINT 0.229166666667 0.229166666667 0.229166666667
SPECIAL_POINT 0.208333333333 0.208333333333 0.208333333333
SPECIAL_POINT 0.1875 0.1875 0.1875
SPECIAL_POINT 0.166666666667 0.166666666667 0.166666666667
SPECIAL_POINT 0.145833333333 0.145833333333 0.145833333333
SPECIAL_POINT 0.125 0.125 0.125
SPECIAL_POINT 0.104166666667 0.104166666667 0.104166666667
SPECIAL_POINT 0.0833333333333 0.0833333333333 0.0833333333333
SPECIAL_POINT 0.0625 0.0625 0.0625
SPECIAL_POINT 0.0416666666667 0.0416666666667 0.0416666666667
SPECIAL_POINT 0.0208333333333 0.0208333333333 0.0208333333333
SPECIAL_POINT 0.0 0.0 0.0
SPECIAL_POINT 0.0172413793103 0.0 0.0172413793103
SPECIAL_POINT 0.0344827586207 0.0 0.0344827586207
SPECIAL_POINT 0.051724137931 0.0 0.051724137931
SPECIAL_POINT 0.0689655172414 0.0 0.0689655172414
SPECIAL_POINT 0.0862068965517 0.0 0.0862068965517
SPECIAL_POINT 0.103448275862 0.0 0.103448275862
SPECIAL_POINT 0.120689655172 0.0 0.120689655172
SPECIAL_POINT 0.137931034483 0.0 0.137931034483
SPECIAL_POINT 0.155172413793 0.0 0.155172413793
SPECIAL_POINT 0.172413793103 0.0 0.172413793103
SPECIAL_POINT 0.189655172414 0.0 0.189655172414
SPECIAL_POINT 0.206896551724 0.0 0.206896551724
SPECIAL_POINT 0.224137931034 0.0 0.224137931034
SPECIAL_POINT 0.241379310345 0.0 0.241379310345
SPECIAL_POINT 0.258620689655 0.0 0.258620689655
SPECIAL_POINT 0.275862068966 0.0 0.275862068966
SPECIAL_POINT 0.293103448276 0.0 0.293103448276
SPECIAL_POINT 0.310344827586 0.0 0.310344827586
SPECIAL_POINT 0.327586206897 0.0 0.327586206897
SPECIAL_POINT 0.344827586207 0.0 0.344827586207
SPECIAL_POINT 0.362068965517 0.0 0.362068965517
SPECIAL_POINT 0.379310344828 0.0 0.379310344828
SPECIAL_POINT 0.396551724138 0.0 0.396551724138
SPECIAL_POINT 0.413793103448 0.0 0.413793103448
SPECIAL_POINT 0.431034482759 0.0 0.431034482759
SPECIAL_POINT 0.448275862069 0.0 0.448275862069
SPECIAL_POINT 0.465517241379 0.0 0.465517241379
SPECIAL_POINT 0.48275862069 0.0 0.48275862069
SPECIAL_POINT 0.5 0.0 0.5
SPECIAL_POINT 0.5 0.0166666666667 0.516666666667
SPECIAL_POINT 0.5 0.0333333333333 0.533333333333
SPECIAL_POINT 0.5 0.05 0.55
SPECIAL_POINT 0.5 0.0666666666667 0.566666666667
SPECIAL_POINT 0.5 0.0833333333333 0.583333333333
SPECIAL_POINT 0.5 0.1 0.6
SPECIAL_POINT 0.5 0.116666666667 0.616666666667
SPECIAL_POINT 0.5 0.133333333333 0.633333333333
SPECIAL_POINT 0.5 0.15 0.65
SPECIAL_POINT 0.5 0.166666666667 0.666666666667
SPECIAL_POINT 0.5 0.183333333333 0.683333333333
SPECIAL_POINT 0.5 0.2 0.7
SPECIAL_POINT 0.5 0.216666666667 0.716666666667
SPECIAL_POINT 0.5 0.233333333333 0.733333333333
SPECIAL_POINT 0.5 0.25 0.75
SPECIAL_POINT 0.488636363636 0.261363636364 0.75
SPECIAL_POINT 0.477272727273 0.272727272727 0.75
SPECIAL_POINT 0.465909090909 0.284090909091 0.75
SPECIAL_POINT 0.454545454545 0.295454545455 0.75
SPECIAL_POINT 0.443181818182 0.306818181818 0.75
SPECIAL_POINT 0.431818181818 0.318181818182 0.75
SPECIAL_POINT 0.420454545455 0.329545454545 0.75
SPECIAL_POINT 0.409090909091 0.340909090909 0.75
SPECIAL_POINT 0.397727272727 0.352272727273 0.75
SPECIAL_POINT 0.386363636364 0.363636363636 0.75
SPECIAL_POINT 0.375 0.375 0.75
&END KPOINT_SET
&END BAND_STRUCTURE
&END KPOINTS
&QS
EXTRAPOLATION USE_GUESS
&END QS
&END DFT
&SUBSYS
&COORD
Si 0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00
Si 1.350000000000000089e+00 1.350000000000000089e+00 1.350000000000000089e+00
&END COORD
&CELL
PERIODIC XYZ
A 0.000000000000000000e+00 2.700000000000000178e+00 2.700000000000000178e+00
B 2.700000000000000178e+00 0.000000000000000000e+00 2.700000000000000178e+00
C 2.700000000000000178e+00 2.700000000000000178e+00 0.000000000000000000e+00
&END CELL
&KIND Si
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&END SUBSYS
&END FORCE_EVAL
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