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Commit 47f7228a authored by Arno Proeme's avatar Arno Proeme
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Added benchmark input files

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cp2k/DEEP-SDV/LiH-HFX/BASIS_OPT 0 → 100644
View file @ 47f7228a
H OPT2
12
1 0 0 1 1
27.463675 1.
1 0 0 1 1
6.855925825156615 1.
1 0 0 1 1
1.7679972172969496 1.
1 0 0 1 1
0.5118184226579885 1.
1 0 0 1 1
0.2016754773220471 1.
1 1 1 1 1
2.1240864600000005 1.
1 1 1 1 1
1.0736811657505927 1.
1 1 1 1 1
0.5683866184932796 1.
1 2 2 1 1
0.9283383999999999 1.
1 2 2 1 1
0.4958300002580446 1.
1 3 3 1 1
1.207348 1.
1 0 0 3 1
3079.70000000 0.00023473
461.52000000 0.00182450
105.06000000 0.00959330
Li OPT2
19
1 0 0 1 1
1336.0340589999998 1.
1 0 0 1 1
444.29981699128217 1.
1 0 0 1 1
147.79701849115634 1.
1 0 0 1 1
49.209451280132136 1.
1 0 0 1 1
16.4289566009762 1.
1 0 0 1 1
5.529399366643602 1.
1 0 0 1 1
1.9052823706290967 1.
1 0 0 1 1
0.700258742749093 1.
1 0 0 1 1
0.29958681484335464 1.
1 0 0 1 1
0.16636287624379748 1.
1 1 1 1 1
1.5709110000000002 1.
1 1 1 1 1
0.7487586392445541 1.
1 1 1 1 1
0.3861408827552758 1.
1 1 1 1 1
0.22620503193500366 1.
1 2 2 1 1
0.7792082 1.
1 2 2 1 1
0.40789925215656075 1.
1 3 3 1 1
0.737063 1.
1 0 0 3 1
70681.00000000 0.00000544
13594.00000000 0.00003328
3100.40000000 0.00019175
1 1 1 2 1
28.50000000 0.00036754
6.64000000 0.00322359
H OPT1
7
1 0 0 1 1
10.803149999999999 1.
1 0 0 1 1
2.6055222312529733 1.
1 0 0 1 1
0.6865228134990986 1.
1 0 0 1 1
0.23730032264884945 1.
1 1 1 1 1
2.155972 1.
1 1 1 1 1
1.0857651842749134 1.
1 2 2 1 1
1.0611532000000001 1.
Li OPT1
13
1 0 0 1 1
771.2361000000001 1.
1 0 0 1 1
225.91017430581485 1.
1 0 0 1 1
66.22352193085302 1.
1 0 0 1 1
19.462812884677934 1.
1 0 0 1 1
5.769972074371827 1.
1 0 0 1 1
1.760326085658556 1.
1 0 0 1 1
0.5861898214946101 1.
1 0 0 1 1
0.2423699504372975 1.
1 0 0 1 1
0.14168989536886728 1.
1 1 1 1 1
0.6572392 1.
1 1 1 1 1
0.4007350544328856 1.
1 1 1 1 1
0.26230296247060625 1.
1 2 2 1 1
0.9706849 1.
cp2k/DEEP-SDV/LiH-HFX/input_bulk_B88_3.inp 0 → 100644
View file @ 47f7228a
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ./BASIS_OPT
POTENTIAL_FILE_NAME ./POTENTIAL
&PRINT
&BASIS_MOLOPT_QUANTITIES
&END BASIS_MOLOPT_QUANTITIES
&END
&MGRID
CUTOFF 300
REL_CUTOFF 50
&END MGRID
&QS
METHOD GAPW
EPS_DEFAULT 1.0E-12
EPS_PGF_ORB 1.0E-16
EPS_FILTER_MATRIX 0.0e0
&END QS
&SCF
EPS_SCF 1.0E-7
MAX_SCF 10
SCF_GUESS ATOMIC
&OT
PRECONDITIONER FULL_ALL
&END
&OUTER_SCF
EPS_SCF 1.0E-7
MAX_SCF 10
&END
&END SCF
&XC
&XC_FUNCTIONAL
&BECKE88
&END
&END XC_FUNCTIONAL
&END
&END DFT
&SUBSYS
&CELL
ABC 12.252 12.252 12.252
&END CELL
&COORD
Li 0 0 0
Li 2.042 2.042 0
Li 2.042 0 2.042
Li 0 2.042 2.042
H 0 2.042 0
H 0 0 2.042
H 2.042 0 0
H 2.042 2.042 2.042
Li 0 0 4.084
Li 2.042 2.042 4.084
Li 2.042 0 6.126
Li 0 2.042 6.126
H 0 2.042 4.084
H 0 0 6.126
H 2.042 0 4.084
H 2.042 2.042 6.126
Li 0 0 8.168
Li 2.042 2.042 8.168
Li 2.042 0 10.21
Li 0 2.042 10.21
H 0 2.042 8.168
H 0 0 10.21
H 2.042 0 8.168
H 2.042 2.042 10.21
Li 0 4.084 0
Li 2.042 6.126 0
Li 2.042 4.084 2.042
Li 0 6.126 2.042
H 0 6.126 0
H 0 4.084 2.042
H 2.042 4.084 0
H 2.042 6.126 2.042
Li 0 4.084 4.084
Li 2.042 6.126 4.084
Li 2.042 4.084 6.126
Li 0 6.126 6.126
H 0 6.126 4.084
H 0 4.084 6.126
H 2.042 4.084 4.084
H 2.042 6.126 6.126
Li 0 4.084 8.168
Li 2.042 6.126 8.168
Li 2.042 4.084 10.21
Li 0 6.126 10.21
H 0 6.126 8.168
H 0 4.084 10.21
H 2.042 4.084 8.168
H 2.042 6.126 10.21
Li 0 8.168 0
Li 2.042 10.21 0
Li 2.042 8.168 2.042
Li 0 10.21 2.042
H 0 10.21 0
H 0 8.168 2.042
H 2.042 8.168 0
H 2.042 10.21 2.042
Li 0 8.168 4.084
Li 2.042 10.21 4.084
Li 2.042 8.168 6.126
Li 0 10.21 6.126
H 0 10.21 4.084
H 0 8.168 6.126
H 2.042 8.168 4.084
H 2.042 10.21 6.126
Li 0 8.168 8.168
Li 2.042 10.21 8.168
Li 2.042 8.168 10.21
Li 0 10.21 10.21
H 0 10.21 8.168
H 0 8.168 10.21
H 2.042 8.168 8.168
H 2.042 10.21 10.21
Li 4.084 0 0
Li 6.126 2.042 0
Li 6.126 0 2.042
Li 4.084 2.042 2.042
H 4.084 2.042 0
H 4.084 0 2.042
H 6.126 0 0
H 6.126 2.042 2.042
Li 4.084 0 4.084
Li 6.126 2.042 4.084
Li 6.126 0 6.126
Li 4.084 2.042 6.126
H 4.084 2.042 4.084
H 4.084 0 6.126
H 6.126 0 4.084
H 6.126 2.042 6.126
Li 4.084 0 8.168
Li 6.126 2.042 8.168
Li 6.126 0 10.21
Li 4.084 2.042 10.21
H 4.084 2.042 8.168
H 4.084 0 10.21
H 6.126 0 8.168
H 6.126 2.042 10.21
Li 4.084 4.084 0
Li 6.126 6.126 0
Li 6.126 4.084 2.042
Li 4.084 6.126 2.042
H 4.084 6.126 0
H 4.084 4.084 2.042
H 6.126 4.084 0
H 6.126 6.126 2.042
Li 4.084 4.084 4.084
Li 6.126 6.126 4.084
Li 6.126 4.084 6.126
Li 4.084 6.126 6.126
H 4.084 6.126 4.084
H 4.084 4.084 6.126
H 6.126 4.084 4.084
H 6.126 6.126 6.126
Li 4.084 4.084 8.168
Li 6.126 6.126 8.168
Li 6.126 4.084 10.21
Li 4.084 6.126 10.21
H 4.084 6.126 8.168
H 4.084 4.084 10.21
H 6.126 4.084 8.168
H 6.126 6.126 10.21
Li 4.084 8.168 0
Li 6.126 10.21 0
Li 6.126 8.168 2.042
Li 4.084 10.21 2.042
H 4.084 10.21 0
H 4.084 8.168 2.042
H 6.126 8.168 0
H 6.126 10.21 2.042
Li 4.084 8.168 4.084
Li 6.126 10.21 4.084
Li 6.126 8.168 6.126
Li 4.084 10.21 6.126
H 4.084 10.21 4.084
H 4.084 8.168 6.126
H 6.126 8.168 4.084
H 6.126 10.21 6.126
Li 4.084 8.168 8.168
Li 6.126 10.21 8.168
Li 6.126 8.168 10.21
Li 4.084 10.21 10.21
H 4.084 10.21 8.168
H 4.084 8.168 10.21
H 6.126 8.168 8.168
H 6.126 10.21 10.21
Li 8.168 0 0
Li 10.21 2.042 0
Li 10.21 0 2.042
Li 8.168 2.042 2.042
H 8.168 2.042 0
H 8.168 0 2.042
H 10.21 0 0
H 10.21 2.042 2.042
Li 8.168 0 4.084
Li 10.21 2.042 4.084
Li 10.21 0 6.126
Li 8.168 2.042 6.126
H 8.168 2.042 4.084
H 8.168 0 6.126
H 10.21 0 4.084
H 10.21 2.042 6.126
Li 8.168 0 8.168
Li 10.21 2.042 8.168
Li 10.21 0 10.21
Li 8.168 2.042 10.21
H 8.168 2.042 8.168
H 8.168 0 10.21
H 10.21 0 8.168
H 10.21 2.042 10.21
Li 8.168 4.084 0
Li 10.21 6.126 0
Li 10.21 4.084 2.042
Li 8.168 6.126 2.042
H 8.168 6.126 0
H 8.168 4.084 2.042
H 10.21 4.084 0
H 10.21 6.126 2.042
Li 8.168 4.084 4.084
Li 10.21 6.126 4.084
Li 10.21 4.084 6.126
Li 8.168 6.126 6.126
H 8.168 6.126 4.084
H 8.168 4.084 6.126
H 10.21 4.084 4.084
H 10.21 6.126 6.126
Li 8.168 4.084 8.168
Li 10.21 6.126 8.168
Li 10.21 4.084 10.21
Li 8.168 6.126 10.21
H 8.168 6.126 8.168
H 8.168 4.084 10.21
H 10.21 4.084 8.168
H 10.21 6.126 10.21
Li 8.168 8.168 0
Li 10.21 10.21 0
Li 10.21 8.168 2.042
Li 8.168 10.21 2.042
H 8.168 10.21 0
H 8.168 8.168 2.042
H 10.21 8.168 0
H 10.21 10.21 2.042
Li 8.168 8.168 4.084
Li 10.21 10.21 4.084
Li 10.21 8.168 6.126
Li 8.168 10.21 6.126
H 8.168 10.21 4.084
H 8.168 8.168 6.126
H 10.21 8.168 4.084
H 10.21 10.21 6.126
Li 8.168 8.168 8.168
Li 10.21 10.21 8.168
Li 10.21 8.168 10.21
Li 8.168 10.21 10.21
H 8.168 10.21 8.168
H 8.168 8.168 10.21
H 10.21 8.168 8.168
H 10.21 10.21 10.21
&END COORD
&KIND H
BASIS_SET OPT1
POTENTIAL ALL
&END KIND
&KIND Li
BASIS_SET OPT1
POTENTIAL ALL
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT LiH_bulk_3
PRINT_LEVEL MEDIUM
RUN_TYPE ENERGY
FLUSH_SHOULD_FLUSH
&END GLOBAL
cp2k/DEEP-SDV/LiH-HFX/input_bulk_HFX_3-12MPI.inp 0 → 100644
View file @ 47f7228a
#CPQA DEPENDS input_bulk_B88_3.inp
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ./BASIS_OPT
POTENTIAL_FILE_NAME ./POTENTIAL
WFN_RESTART_FILE_NAME B88.wfn
&MGRID
CUTOFF 300
REL_CUTOFF 50
&END MGRID
&QS
METHOD GAPW
EPS_DEFAULT 1.0E-12
EPS_PGF_ORB 1.0E-16
EPS_FILTER_MATRIX 0.0e0
&END QS
&SCF
EPS_SCF 1.0E-6
MAX_SCF 1
SCF_GUESS RESTART
&OT
PRECONDITIONER FULL_ALL
&END
&PRINT
&RESTART OFF
&END
&END
&END SCF
&XC
&XC_FUNCTIONAL NONE
&END XC_FUNCTIONAL
&HF
&SCREENING
EPS_SCHWARZ 1.0E-9
EPS_SCHWARZ_FORCES 1.0E-9
SCREEN_ON_INITIAL_P T
SCREEN_P_FORCES T
&END
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 6
T_C_G_DATA ./t_c_g.dat
&END
&MEMORY
MAX_MEMORY 8000
EPS_STORAGE_SCALING 0.1
&END
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 12.252 12.252 12.252
&END CELL
&COORD
Li 0 0 0
Li 2.042 2.042 0
Li 2.042 0 2.042
Li 0 2.042 2.042
H 0 2.042 0
H 0 0 2.042
H 2.042 0 0
H 2.042 2.042 2.042
Li 0 0 4.084
Li 2.042 2.042 4.084
Li 2.042 0 6.126
Li 0 2.042 6.126
H 0 2.042 4.084
H 0 0 6.126
H 2.042 0 4.084
H 2.042 2.042 6.126
Li 0 0 8.168
Li 2.042 2.042 8.168
Li 2.042 0 10.21
Li 0 2.042 10.21
H 0 2.042 8.168
H 0 0 10.21
H 2.042 0 8.168
H 2.042 2.042 10.21
Li 0 4.084 0
Li 2.042 6.126 0
Li 2.042 4.084 2.042
Li 0 6.126 2.042
H 0 6.126 0
H 0 4.084 2.042
H 2.042 4.084 0
H 2.042 6.126 2.042
Li 0 4.084 4.084
Li 2.042 6.126 4.084
Li 2.042 4.084 6.126
Li 0 6.126 6.126
H 0 6.126 4.084
H 0 4.084 6.126
H 2.042 4.084 4.084
H 2.042 6.126 6.126
Li 0 4.084 8.168
Li 2.042 6.126 8.168
Li 2.042 4.084 10.21
Li 0 6.126 10.21
H 0 6.126 8.168
H 0 4.084 10.21
H 2.042 4.084 8.168
H 2.042 6.126 10.21
Li 0 8.168 0
Li 2.042 10.21 0
Li 2.042 8.168 2.042
Li 0 10.21 2.042
H 0 10.21 0
H 0 8.168 2.042
H 2.042 8.168 0
H 2.042 10.21 2.042
Li 0 8.168 4.084
Li 2.042 10.21 4.084
Li 2.042 8.168 6.126
Li 0 10.21 6.126
H 0 10.21 4.084
H 0 8.168 6.126
H 2.042 8.168 4.084
H 2.042 10.21 6.126
Li 0 8.168 8.168
Li 2.042 10.21 8.168
Li 2.042 8.168 10.21
Li 0 10.21 10.21
H 0 10.21 8.168
H 0 8.168 10.21
H 2.042 8.168 8.168
H 2.042 10.21 10.21
Li 4.084 0 0
Li 6.126 2.042 0
Li 6.126 0 2.042
Li 4.084 2.042 2.042
H 4.084 2.042 0
H 4.084 0 2.042
H 6.126 0 0
H 6.126 2.042 2.042
Li 4.084 0 4.084
Li 6.126 2.042 4.084
Li 6.126 0 6.126
Li 4.084 2.042 6.126
H 4.084 2.042 4.084
H 4.084 0 6.126
H 6.126 0 4.084
H 6.126 2.042 6.126
Li 4.084 0 8.168
Li 6.126 2.042 8.168
Li 6.126 0 10.21
Li 4.084 2.042 10.21
H 4.084 2.042 8.168
H 4.084 0 10.21
H 6.126 0 8.168
H 6.126 2.042 10.21
Li 4.084 4.084 0
Li 6.126 6.126 0
Li 6.126 4.084 2.042
Li 4.084 6.126 2.042
H 4.084 6.126 0
H 4.084 4.084 2.042
H 6.126 4.084 0
H 6.126 6.126 2.042
Li 4.084 4.084 4.084
Li 6.126 6.126 4.084
Li 6.126 4.084 6.126
Li 4.084 6.126 6.126
H 4.084 6.126 4.084
H 4.084 4.084 6.126
H 6.126 4.084 4.084
H 6.126 6.126 6.126
Li 4.084 4.084 8.168
Li 6.126 6.126 8.168
Li 6.126 4.084 10.21
Li 4.084 6.126 10.21
H 4.084 6.126 8.168
H 4.084 4.084 10.21
H 6.126 4.084 8.168
H 6.126 6.126 10.21
Li 4.084 8.168 0
Li 6.126 10.21 0
Li 6.126 8.168 2.042
Li 4.084 10.21 2.042
H 4.084 10.21 0
H 4.084 8.168 2.042
H 6.126 8.168 0
H 6.126 10.21 2.042
Li 4.084 8.168 4.084
Li 6.126 10.21 4.084
Li 6.126 8.168 6.126
Li 4.084 10.21 6.126
H 4.084 10.21 4.084
H 4.084 8.168 6.126
H 6.126 8.168 4.084
H 6.126 10.21 6.126
Li 4.084 8.168 8.168
Li 6.126 10.21 8.168
Li 6.126 8.168 10.21
Li 4.084 10.21 10.21
H 4.084 10.21 8.168
H 4.084 8.168 10.21
H 6.126 8.168 8.168
H 6.126 10.21 10.21
Li 8.168 0 0
Li 10.21 2.042 0
Li 10.21 0 2.042
Li 8.168 2.042 2.042
H 8.168 2.042 0
H 8.168 0 2.042
H 10.21 0 0
H 10.21 2.042 2.042
Li 8.168 0 4.084
Li 10.21 2.042 4.084
Li 10.21 0 6.126
Li 8.168 2.042 6.126
H 8.168 2.042 4.084
H 8.168 0 6.126
H 10.21 0 4.084
H 10.21 2.042 6.126
Li 8.168 0 8.168
Li 10.21 2.042 8.168
Li 10.21 0 10.21
Li 8.168 2.042 10.21
H 8.168 2.042 8.168
H 8.168 0 10.21
H 10.21 0 8.168
H 10.21 2.042 10.21
Li 8.168 4.084 0
Li 10.21 6.126 0
Li 10.21 4.084 2.042
Li 8.168 6.126 2.042
H 8.168 6.126 0
H 8.168 4.084 2.042
H 10.21 4.084 0
H 10.21 6.126 2.042
Li 8.168 4.084 4.084
Li 10.21 6.126 4.084
Li 10.21 4.084 6.126
Li 8.168 6.126 6.126
H 8.168 6.126 4.084
H 8.168 4.084 6.126
H 10.21 4.084 4.084
H 10.21 6.126 6.126
Li 8.168 4.084 8.168
Li 10.21 6.126 8.168
Li 10.21 4.084 10.21
Li 8.168 6.126 10.21
H 8.168 6.126 8.168
H 8.168 4.084 10.21
H 10.21 4.084 8.168
H 10.21 6.126 10.21
Li 8.168 8.168 0
Li 10.21 10.21 0
Li 10.21 8.168 2.042
Li 8.168 10.21 2.042
H 8.168 10.21 0
H 8.168 8.168 2.042
H 10.21 8.168 0
H 10.21 10.21 2.042
Li 8.168 8.168 4.084
Li 10.21 10.21 4.084
Li 10.21 8.168 6.126