Add another LIBVORI test input

This commit is contained in:
Matthias Krack 2021-03-03 13:43:19 +01:00
parent 699782bad4
commit 1ca3b7d46f
2 changed files with 85 additions and 0 deletions

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test_01.inp 0
test_02.inp 0

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&GLOBAL
PROJECT libvori_test_02
RUN_TYPE md
PRINT_LEVEL medium
&END GLOBAL
&MOTION
&MD
COMVEL_TOL 1.0E-4
ENSEMBLE nve
STEPS 3
TEMPERATURE [K] 300.0
TIMESTEP [fs] 0.50
&END MD
&END MOTION
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
CUTOFF 320
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS atomic
MAX_SCF 30
EPS_SCF 1.0E-7
&PRINT
&RESTART
&EACH
MD 0
&END EACH
&END RESTART
&END PRINT
&END SCF
&PRINT
&VORONOI
SANITY_CHECK
OUTPUT_EMP
REFINEMENT_FACTOR 1
&END VORONOI
&END PRINT
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 8.0 8.0 8.0
&END CELL
&COORD
O -2.05324 0.38067 -0.16312
H -1.33100 0.89052 0.28284
H -1.82503 -0.56850 0.00122
O 1.30380 0.61328 0.87127
H 1.45893 -0.19270 0.31516
H 1.53008 1.37137 0.27775
&END COORD
&KIND H
BASIS_SET SZV-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q1
VDW_RADIUS 1.20
&END KIND
&KIND O
BASIS_SET SZV-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL