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|
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT PROJECT 7B_lri
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_LRIGPW_AUXMOLOPT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 800
REL_CUTOFF 50
&END MGRID
&QS
METHOD LRIGPW
&LRIGPW
LRI_OVERLAP_MATRIX INVERSE
&END LRIGPW
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 20
SCF_GUESS ATOMIC
&OT
MINIMIZER CG
PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
&OUTER_SCF
EPS_SCF 1.0E-6
MAX_SCF 20
&END OUTER_SCF
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
CALCULATE_C9_TERM .TRUE.
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_C9_TERM
REFERENCE_FUNCTIONAL PBE
R_CUTOFF [angstrom] 8.0
TYPE DFTD3
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
A 1.2100842003920583E+01 0.0000000000000000E+00 0.0000000000000000E+00
B -3.6564899847051844E-04 1.1089581313898730E+01 0.0000000000000000E+00
C 2.5487061857926874E-02 1.5445831760722026E-03 1.1985776753629303E+01
MULTIPLE_UNIT_CELL 1 1 1
&CELL_REF
A 1.3000000000000000E+01 0.0000000000000000E+00 0.0000000000000000E+00
B 0.0000000000000000E+00 1.3000000000000000E+01 0.0000000000000000E+00
C 0.0000000000000000E+00 0.0000000000000000E+00 1.3000000000000000E+01
MULTIPLE_UNIT_CELL 1 1 1
&END CELL_REF
&END CELL
&COORD
UNIT angstrom
SCALED F
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H 7.5801315001742853E-01 9.6652836366260271E+00 1.0934162414285392E+01
H 1.3368344292393859E+00 7.9461163407578965E+00 6.1815441412184171E+00
H 3.0194653388198702E+00 5.2322485419840348E+00 7.9094369914063165E+00
H 5.3734508185758907E+00 7.3552773671127580E+00 6.1927286168633433E+00
H 3.0175845327426285E+00 1.0147866627432037E+01 9.8694554664920702E+00
H 2.6798717613633691E+00 8.7992327816728526E+00 6.1736793184742789E+00
H 3.0890497035185631E+00 6.0617489720343443E+00 1.1784294895989323E+01
H 4.7810615382028105E+00 9.2568789282951691E+00 5.4233008800335032E+00
H 1.7546204320398022E+00 6.9572751914655591E+00 9.9396230178494331E+00
H 7.4869591418434189E-01 9.7003123608830819E+00 7.4340678132217350E+00
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H 7.8119167525369120E+00 6.9753618854389510E+00 8.4210244107445753E+00
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H 9.8308143085057349E+00 6.5297263126232297E+00 1.0430918207660728E+01
H 6.8087445680617478E+00 9.6666793564333684E+00 1.0934626822991918E+01
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H 1.1423931327471212E+01 7.3535004559683452E+00 6.1923733229565343E+00
H 9.0692901488040700E+00 1.0146813071726834E+01 9.8703382986381385E+00
H 8.7307628474751588E+00 8.7996713051840132E+00 6.1728146863897377E+00
H 9.1402529173455846E+00 6.0607654167547684E+00 1.1784741605436293E+01
H 1.0831984320393307E+01 9.2548947731779201E+00 5.4226203210003634E+00
H 7.8051938612053888E+00 6.9564235125986125E+00 9.9401445852110797E+00
H 6.8001822557799176E+00 9.7015616282884398E+00 7.4340753676645965E+00
H 9.8272923541741903E+00 6.5667543937011335E+00 7.9384678111746441E+00
O 1.2161972824023605E+01 6.7128758279947567E+00 6.1209485309017611E+00
O 7.7501388859465878E+00 8.8563388454786445E+00 6.1700879497165193E+00
O 7.4001630097023989E+00 7.4330632903713418E+00 9.1833170867018143E+00
O 6.0798867720642420E+00 1.0126090367336886E+01 1.0463881297415824E+01
O 6.0349502245738478E+00 1.0184120671107936E+01 7.8068365966334410E+00
O 9.1431342459015603E+00 9.5168533438863623E+00 9.1195285432248276E+00
O 1.0780811602462519E+01 7.3747772681102042E+00 9.1675759893656021E+00
O 1.0419927681243509E+01 8.7971229113467277E+00 6.1847310259822033E+00
O 9.0983554845944710E+00 6.1073570743787666E+00 7.4678088554525566E+00
O 9.0657446644477471E+00 6.0470567279086485E+00 1.0803914630237983E+01
&END COORD
&KIND H
BASIS_SET DZVP-MOLOPT-GTH
LRI_BASIS_SET LRI-DZVP-MOLOPT-GTH-MEDIUM
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-GTH
LRI_BASIS_SET LRI-DZVP-MOLOPT-GTH-MEDIUM
POTENTIAL GTH-PBE-q6
&END KIND
&TOPOLOGY
MULTIPLE_UNIT_CELL 1 1 1
NUMBER_OF_ATOMS 240
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
|
