RI-HFXk_paper.zip
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RI-HFXk_paper
ADMM
hBN
6-31Gs
3-21G
hBN_kp_admm_1.inp
2.0 kB
hBN_kp_admm_1.out
175.1 kB
hBN_kp_admm_2.inp
2.0 kB
hBN_kp_admm_2.out
175.1 kB
ORB
hBN_kp_1.inp
1.7 kB
hBN_kp_1.out
232.1 kB
hBN_kp_2.inp
1.7 kB
hBN_kp_2.out
232.3 kB
pob-DZVP-rev2
hBN_kp_admm_1.inp
2.0 kB
hBN_kp_admm_1.out
226.1 kB
hBN_kp_admm_2.inp
2.0 kB
hBN_kp_admm_2.out
226.0 kB
pob-TZVP-rev2
hBN_kp_admm_1.inp
2.1 kB
hBN_kp_admm_1.out
317.2 kB
hBN_kp_admm_2.inp
2.0 kB
hBN_kp_admm_2.out
317.2 kB
struct_1.xyz
92 Bytes
struct_2.xyz
101 Bytes
TZVP-MOLOPT-HYB-GTH
ORB
hBN_kp_1.inp
1.8 kB
hBN_kp_1.out
135.7 kB
hBN_kp_2.inp
1.7 kB
hBN_kp_2.out
135.4 kB
admm-tz2p
hBN_kp_admm_1.inp
2.2 kB
hBN_kp_admm_1.out
193.5 kB
hBN_kp_admm_2.inp
2.1 kB
hBN_kp_admm_2.out
193.3 kB
admm-tzp
hBN_kp_admm_1.inp
2.1 kB
hBN_kp_admm_1.out
164.5 kB
hBN_kp_admm_2.inp
2.1 kB
hBN_kp_admm_2.out
164.4 kB
cFIT3
hBN_kp_admm_1.inp
2.1 kB
hBN_kp_admm_1.out
138.1 kB
hBN_kp_admm_2.inp
2.1 kB
hBN_kp_admm_2.out
138.5 kB
pFIT3
hBN_kp_admm_1.inp
2.1 kB
hBN_kp_admm_1.out
153.2 kB
hBN_kp_admm_2.inp
2.1 kB
hBN_kp_admm_2.out
153.1 kB
struct_1.xyz
92 Bytes
struct_2.xyz
101 Bytes
ccGRB-T
ORB
hBN_kp_1.inp
1.7 kB
hBN_kp_1.out
183.9 kB
hBN_kp_2.inp
1.7 kB
hBN_kp_2.out
184.0 kB
admm-tz2p
hBN_kp_admm_1.inp
2.1 kB
hBN_kp_admm_1.out
193.7 kB
hBN_kp_admm_2.inp
2.1 kB
hBN_kp_admm_2.out
193.7 kB
admm-tzp
hBN_kp_admm_1.inp
2.1 kB
hBN_kp_admm_1.out
165.2 kB
hBN_kp_admm_2.inp
2.1 kB
hBN_kp_admm_2.out
165.1 kB
cFIT3
hBN_kp_admm_1.inp
2.1 kB
hBN_kp_admm_1.out
139.1 kB
hBN_kp_admm_2.inp
2.1 kB
hBN_kp_admm_2.out
139.1 kB
pFIT3
hBN_kp_admm_1.inp
2.1 kB
hBN_kp_admm_1.out
153.8 kB
hBN_kp_admm_2.inp
2.1 kB
hBN_kp_admm_2.out
153.8 kB
struct_1.xyz
92 Bytes
struct_2.xyz
101 Bytes
silicon
6-31Gs
3-21G
silicon_kp_admm_1.inp
1.8 kB
silicon_kp_admm_1.out
183.6 kB
silicon_kp_admm_2.inp
1.8 kB
silicon_kp_admm_2.out
183.5 kB
ORB
silicon_kp_1.inp
1.6 kB
silicon_kp_1.out
243.1 kB
silicon_kp_2.inp
1.6 kB
silicon_kp_2.out
243.1 kB
pob-DZVP-rev2
silicon_kp_admm_1.inp
1.9 kB
silicon_kp_admm_1.out
232.0 kB
silicon_kp_admm_2.inp
1.9 kB
silicon_kp_admm_2.out
232.0 kB
pob-TZVP-rev2
silicon_kp_admm_1.inp
1.9 kB
silicon_kp_admm_1.out
238.1 kB
silicon_kp_admm_2.inp
1.9 kB
silicon_kp_admm_2.out
238.1 kB
struct_1.xyz
90 Bytes
struct_2.xyz
104 Bytes
TZVP-MOLOPT-HYB-GTH
ORB
silicon_kp_1.inp
1.6 kB
silicon_kp_1.out
110.1 kB
silicon_kp_2.inp
1.6 kB
silicon_kp_2.out
110.3 kB
admm-tz2p
silicon_kp_admm_1.inp
1.9 kB
silicon_kp_admm_1.out
137.8 kB
silicon_kp_admm_2.inp
1.9 kB
silicon_kp_admm_2.out
137.8 kB
admm-tzp
silicon_kp_admm_1.inp
1.9 kB
silicon_kp_admm_1.out
125.2 kB
silicon_kp_admm_2.inp
1.9 kB
silicon_kp_admm_2.out
125.4 kB
cFIT3
silicon_kp_admm_1.inp
1.9 kB
silicon_kp_admm_1.out
107.3 kB
silicon_kp_admm_2.inp
1.9 kB
silicon_kp_admm_2.out
107.0 kB
pFIT3
silicon_kp_admm_1.inp
1.9 kB
silicon_kp_admm_1.out
119.7 kB
silicon_kp_admm_2.inp
1.9 kB
silicon_kp_admm_2.out
119.7 kB
struct_1.xyz
90 Bytes
struct_2.xyz
104 Bytes
ccGRB-T
ORB
silicon_kp_1.inp
1.6 kB
silicon_kp_1.out
117.6 kB
silicon_kp_2.inp
1.6 kB
silicon_kp_2.out
117.5 kB
admm-tz2p
silicon_kp_admm_1.inp
1.9 kB
silicon_kp_admm_1.out
139.2 kB
silicon_kp_admm_2.inp
1.9 kB
silicon_kp_admm_2.out
139.3 kB
admm-tzp
silicon_kp_admm_1.inp
1.9 kB
silicon_kp_admm_1.out
127.0 kB
silicon_kp_admm_2.inp
1.9 kB
silicon_kp_admm_2.out
127.2 kB
cFIT3
silicon_kp_admm_1.inp
1.9 kB
silicon_kp_admm_1.out
109.6 kB
silicon_kp_admm_2.inp
1.9 kB
silicon_kp_admm_2.out
109.6 kB
pFIT3
silicon_kp_admm_1.inp
1.9 kB
silicon_kp_admm_1.out
121.4 kB
silicon_kp_admm_2.inp
1.9 kB
silicon_kp_admm_2.out
121.5 kB
struct_1.xyz
90 Bytes
struct_2.xyz
104 Bytes
cell_opts
LiH
gamma
LiH_gamma.inp
2.2 kB
LiH_gamma.out
1.0 MB
gamma_admm
LiH_gamma_admm.inp
2.5 kB
LiH_gamma_admm.out
677.0 kB
kp
LiH_kp.inp
2.2 kB
LiH_kp.out
148.5 kB
kp_admm
LiH_kp_admm.inp
2.5 kB
LiH_kp_admm.out
186.3 kB
graphene
gamma
graphene_gamma.inp
1.9 kB
graphene_gamma.out
240.7 kB
gamma_admm
graphene_gamma_admm.inp
2.2 kB
graphene_gamma_admm.out
251.9 kB
kp
graphene_kp.inp
1.9 kB
graphene_kp.out
266.3 kB
kp_admm
graphene_kp_admm.inp
2.2 kB
graphene_kp_admm.out
225.3 kB
hBN
gamma
hBN_gamma.inp
2.0 kB
hBN_gamma.out
250.4 kB
gamma_admm
hBN_gamma_admm.inp
2.3 kB
hBN_gamma_admm.out
257.6 kB
kp
hBN_kp.inp
2.0 kB
hBN_kp.out
390.3 kB
kp_admm
hBN_kp_admm.inp
2.3 kB
hBN_kp_admm.out
314.4 kB
silicon
gamma
silicon_gamma.inp
2.1 kB
silicon_gamma.out
359.9 kB
gamma_admm
silicon_gamma_admm.inp
2.3 kB
silicon_gamma_admm.out
371.6 kB
kp
silicon_kp.inp
1.8 kB
silicon_kp.out
285.5 kB
kp_admm
silicon_kp_admm.inp
2.1 kB
silicon_kp_admm.out
291.5 kB
kp_vs_gamma
hBN
ccGRB-D
10101
hBN_gamma_4c.inp
1.8 kB
hBN_gamma_4c.out
111.9 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
154.0 kB
11111
hBN_gamma_4c.inp
1.8 kB
hBN_gamma_4c.out
122.0 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
155.0 kB
12121
hBN_gamma_4c.inp
1.8 kB
hBN_gamma_4c.out
133.3 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
156.1 kB
13131
hBN_gamma_4c.inp
1.8 kB
hBN_gamma_4c.out
145.4 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
157.1 kB
14141
hBN_gamma_4c.inp
1.8 kB
hBN_gamma_4c.out
158.4 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
158.4 kB
15151
hBN_gamma_4c.inp
1.8 kB
hBN_gamma_4c.out
172.6 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
159.6 kB
16161
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1.8 kB
hBN_gamma_4c.out
187.4 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
160.8 kB
17171
hBN_gamma_4c.inp
1.8 kB
hBN_gamma_4c.out
203.2 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
162.1 kB
18181
hBN_gamma_4c.inp
1.8 kB
hBN_gamma_4c.out
220.0 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
163.8 kB
19191
hBN_gamma_4c.inp
1.8 kB
hBN_gamma_4c.out
237.9 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
165.1 kB
20201
hBN_gamma_4c.inp
1.8 kB
hBN_gamma_4c.out
256.9 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
166.9 kB
21211
hBN_gamma_4c.inp
1.8 kB
hBN_gamma_4c.out
276.6 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
168.3 kB
22221
hBN_gamma_4c.inp
1.8 kB
hBN_gamma_4c.out
297.2 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
170.3 kB
23231
hBN_gamma_4c.inp
1.8 kB
hBN_gamma_4c.out
318.9 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
172.2 kB
24241
hBN_gamma_4c.inp
1.8 kB
hBN_gamma_4c.out
341.2 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
173.8 kB
25251
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1.8 kB
hBN_gamma_4c.out
365.3 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
175.8 kB
661
hBN_gamma_4c.inp
1.8 kB
hBN_gamma_4c.out
80.9 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
151.2 kB
771
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1.8 kB
hBN_gamma_4c.out
87.0 kB
hBN_kp.inp
1.8 kB
hBN_kp.out
151.5 kB
881
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1.8 kB
hBN_gamma_4c.out
94.6 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
152.3 kB
991
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1.8 kB
hBN_gamma_4c.out
102.6 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
153.3 kB
pob-dzvp
10101
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1.8 kB
hBN_gamma_4c.out
112.8 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
238.4 kB
11111
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1.8 kB
hBN_gamma_4c.out
123.3 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
239.7 kB
12121
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134.4 kB
hBN_kp.inp
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hBN_kp.out
240.6 kB
13131
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1.8 kB
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146.4 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
241.8 kB
14141
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1.8 kB
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159.6 kB
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hBN_kp.out
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15151
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173.4 kB
hBN_kp.inp
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hBN_kp.out
244.1 kB
16161
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1.8 kB
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188.2 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
245.0 kB
17171
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hBN_gamma_4c.out
204.0 kB
hBN_kp.inp
1.8 kB
hBN_kp.out
246.3 kB
18181
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1.8 kB
hBN_gamma_4c.out
220.9 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
248.0 kB
19191
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1.8 kB
hBN_gamma_4c.out
238.9 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
249.1 kB
20201
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1.8 kB
hBN_gamma_4c.out
257.5 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
250.8 kB
21211
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1.8 kB
hBN_gamma_4c.out
277.7 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
252.3 kB
22221
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1.8 kB
hBN_gamma_4c.out
298.5 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
253.8 kB
23231
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1.8 kB
hBN_gamma_4c.out
320.0 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
255.7 kB
24241
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1.8 kB
hBN_gamma_4c.out
342.6 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
257.4 kB
25251
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1.8 kB
hBN_gamma_4c.out
366.4 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
259.3 kB
661
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1.8 kB
hBN_gamma_4c.out
81.4 kB
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1.9 kB
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236.1 kB
771
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88.2 kB
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1.9 kB
hBN_kp.out
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881
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1.9 kB
hBN_kp.out
237.1 kB
991
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hBN_gamma_4c.out
103.7 kB
hBN_kp.inp
1.9 kB
hBN_kp.out
237.6 kB
silicon
ccGRB-D
101010
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1.7 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
133.0 kB
111111
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1.7 kB
silicon_kp.inp
1.7 kB
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146.3 kB
121212
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1.7 kB
silicon_kp.out
162.5 kB
131313
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1.7 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
181.5 kB
141414
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1.7 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
203.5 kB
151515
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1.7 kB
silicon_kp.out
229.2 kB
161616
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1.7 kB
silicon_kp.out
258.5 kB
171717
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silicon_kp.inp
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silicon_kp.out
291.5 kB
181818
silicon_gamma_4c.inp
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silicon_kp.inp
1.7 kB
silicon_kp.out
329.0 kB
191919
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1.7 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
370.6 kB
202020
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1.7 kB
silicon_kp.inp
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silicon_kp.out
417.0 kB
444
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silicon_kp.inp
1.7 kB
silicon_kp.out
94.0 kB
445
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silicon_kp.inp
1.7 kB
silicon_kp.out
94.5 kB
455
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102.0 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
95.1 kB
555
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114.2 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
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556
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127.5 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
97.4 kB
566
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142.8 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
98.7 kB
666
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silicon_kp.inp
1.7 kB
silicon_kp.out
100.0 kB
667
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1.7 kB
silicon_kp.inp
1.7 kB
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101.7 kB
677
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1.7 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
103.4 kB
777
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1.7 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
105.5 kB
778
silicon_gamma_4c.inp
1.7 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
107.4 kB
788
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silicon_kp.inp
1.7 kB
silicon_kp.out
109.7 kB
888
silicon_gamma_4c.inp
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silicon_kp.inp
1.7 kB
silicon_kp.out
112.3 kB
889
silicon_gamma_4c.inp
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silicon_kp.inp
1.7 kB
silicon_kp.out
114.9 kB
899
silicon_gamma_4c.inp
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silicon_kp.inp
1.7 kB
silicon_kp.out
117.9 kB
999
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silicon_kp.inp
1.7 kB
silicon_kp.out
121.3 kB
pob-dzvp
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silicon_kp.inp
1.7 kB
silicon_kp.out
262.6 kB
111111
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silicon_kp.inp
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silicon_kp.out
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121212
silicon_gamma_4c.inp
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silicon_kp.inp
1.7 kB
silicon_kp.out
291.9 kB
131313
silicon_gamma_4c.inp
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silicon_kp.inp
1.7 kB
silicon_kp.out
311.3 kB
141414
silicon_gamma_4c.inp
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silicon_kp.inp
1.7 kB
silicon_kp.out
333.0 kB
151515
silicon_gamma_4c.inp
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silicon_kp.inp
1.7 kB
silicon_kp.out
358.4 kB
161616
silicon_gamma_4c.inp
1.7 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
387.5 kB
171717
silicon_gamma_4c.inp
1.7 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
420.6 kB
181818
silicon_gamma_4c.inp
1.7 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
457.8 kB
191919
silicon_gamma_4c.inp
1.7 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
499.5 kB
202020
silicon_gamma_4c.inp
1.7 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
545.8 kB
444
silicon_gamma_4c.inp
1.7 kB
silicon_gamma_4c.out
86.9 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
223.4 kB
445
silicon_gamma_4c.inp
1.7 kB
silicon_gamma_4c.out
94.6 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
224.0 kB
455
silicon_gamma_4c.inp
1.7 kB
silicon_gamma_4c.out
104.2 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
225.0 kB
555
silicon_gamma_4c.inp
1.7 kB
silicon_gamma_4c.out
117.2 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
226.1 kB
556
silicon_gamma_4c.inp
1.7 kB
silicon_gamma_4c.out
129.6 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
227.4 kB
566
silicon_gamma_4c.inp
1.7 kB
silicon_gamma_4c.out
144.1 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
228.9 kB
666
silicon_gamma_4c.inp
1.7 kB
silicon_gamma_4c.out
161.9 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
230.2 kB
667
silicon_gamma_4c.inp
1.7 kB
silicon_gamma_4c.out
179.2 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
232.0 kB
677
silicon_gamma_4c.inp
1.7 kB
silicon_gamma_4c.out
199.2 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
233.2 kB
777
silicon_gamma_4c.inp
1.7 kB
silicon_gamma_4c.out
223.2 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
235.4 kB
778
silicon_gamma_4c.inp
1.7 kB
silicon_gamma_4c.out
246.6 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
237.5 kB
788
silicon_gamma_4c.inp
1.7 kB
silicon_gamma_4c.out
273.1 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
239.9 kB
888
silicon_gamma_4c.inp
1.7 kB
silicon_gamma_4c.out
303.7 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
242.4 kB
889
silicon_gamma_4c.inp
1.7 kB
silicon_gamma_4c.out
334.8 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
245.1 kB
899
silicon_gamma_4c.inp
1.7 kB
silicon_gamma_4c.out
369.5 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
248.0 kB
999
silicon_gamma_4c.inp
1.7 kB
silicon_gamma_4c.out
408.6 kB
silicon_kp.inp
1.7 kB
silicon_kp.out
251.6 kB
scaling
.ipynb_checkpoints
group_number
diamond
pob-DZVP
2_groups
diamond_kp.inp
1.7 kB
diamond_kp.out
159.3 kB
diamond_kp_nogpu.out
155.7 kB
4_groups
diamond_kp_nogpu.out
158.1 kB
pob-TZVP
16_groups
diamond_kp.inp
1.7 kB
diamond_kp.out
214.8 kB
diamond_kp_nogpu.out
212.7 kB
1_groups
diamond_kp.inp
1.7 kB
diamond_kp.out
179.0 kB
diamond_kp_nogpu.out
206.6 kB
2_groups
diamond_kp.inp
1.7 kB
diamond_kp.out
210.3 kB
diamond_kp_nogpu.out
207.8 kB
32_groups
diamond_kp.inp
1.7 kB
diamond_kp.out
216.7 kB
diamond_kp_nogpu.out
213.2 kB
4_groups
diamond_kp.inp
1.7 kB
diamond_kp.out
212.4 kB
diamond_kp_nogpu.out
210.8 kB
8_groups
diamond_kp.inp
1.7 kB
diamond_kp.out
214.0 kB
diamond_kp_nogpu.out
211.7 kB
hBN
pob-DZVP
16_groups
hBN_kp.inp
1.9 kB
hBN_kp.out
241.3 kB
hBN_kp_nogpu.out
239.1 kB
1_groups
hBN_kp.inp
1.9 kB
hBN_kp.out
233.8 kB
hBN_kp_nogpu.out
231.1 kB
2_groups
hBN_kp.inp
1.9 kB
hBN_kp.out
236.8 kB
hBN_kp_nogpu.out
233.6 kB
32_groups
hBN_kp.inp
1.9 kB
hBN_kp.out
241.3 kB
hBN_kp_nogpu.out
239.5 kB
4_groups
hBN_kp.inp
1.9 kB
hBN_kp.out
238.9 kB
hBN_kp_nogpu.out
236.9 kB
8_groups
hBN_kp.inp
1.9 kB
hBN_kp.out
240.4 kB
hBN_kp_nogpu.out
238.8 kB
pob-TZVP
16_groups
hBN_kp.inp
1.9 kB
hBN_kp.out
330.3 kB
hBN_kp_nogpu.out
327.8 kB
1_groups
hBN_kp.inp
1.9 kB
hBN_kp.out
321.8 kB
hBN_kp_nogpu.out
319.3 kB
2_groups
hBN_kp.inp
1.9 kB
hBN_kp.out
324.1 kB
hBN_kp_nogpu.out
321.1 kB
32_groups
hBN_kp.inp
1.9 kB
hBN_kp.out
331.2 kB
hBN_kp_nogpu.out
329.1 kB
4_groups
hBN_kp.inp
1.9 kB
hBN_kp.out
326.8 kB
hBN_kp_nogpu.out
324.0 kB
8_groups
hBN_kp.inp
1.9 kB
hBN_kp.out
328.9 kB
hBN_kp_nogpu.out
325.8 kB
silicon
ccGRB-D
16_groups
silicon_kp.inp
1.7 kB
silicon_kp.out
113.7 kB
1_groups
silicon_kp.inp
1.7 kB
2_groups
silicon_kp.inp
1.7 kB
silicon_kp.out
108.1 kB
32_groups
silicon_kp.inp
1.7 kB
silicon_kp.out
115.3 kB
4_groups
silicon_kp.inp
1.7 kB
silicon_kp.out
109.7 kB
8_groups
silicon_kp.inp
1.7 kB
silicon_kp.out
111.7 kB
pob-DZVP
16_groups
silicon_kp.inp
1.7 kB
silicon_kp.out
244.8 kB
silicon_kp_nogpu.out
242.0 kB
1_groups
silicon_kp.inp
1.7 kB
silicon_kp.out
236.6 kB
silicon_kp_nogpu.out
205.2 kB
2_groups
silicon_kp.inp
1.7 kB
silicon_kp.out
239.0 kB
silicon_kp_nogpu.out
236.9 kB
32_groups
silicon_kp.inp
1.7 kB
silicon_kp.out
245.2 kB
silicon_kp_nogpu.out
243.8 kB
4_groups
silicon_kp.inp
1.7 kB
silicon_kp.out
241.0 kB
silicon_kp_nogpu.out
238.9 kB
8_groups
silicon_kp.inp
1.7 kB
silicon_kp.out
243.0 kB
silicon_kp_nogpu.out
240.5 kB
pob-TZVP
16_groups
silicon_kp.inp
1.7 kB
silicon_kp.out
250.5 kB
silicon_kp_nogpu.out
248.5 kB
1_groups
silicon_kp.inp
1.7 kB
silicon_kp.out
241.9 kB
silicon_kp_nogpu.out
240.0 kB
2_groups
silicon_kp.inp
1.7 kB
silicon_kp.out
244.8 kB
silicon_kp_nogpu.out
242.8 kB
32_groups
silicon_kp.inp
1.7 kB
silicon_kp.out
251.1 kB
silicon_kp_nogpu.out
249.0 kB
4_groups
silicon_kp.inp
1.7 kB
silicon_kp.out
246.6 kB
silicon_kp_nogpu.out
245.1 kB
8_groups
silicon_kp.inp
1.7 kB
silicon_kp.out
248.5 kB
silicon_kp_nogpu.out
245.9 kB
tc_conv
LiH
restart
LiH_kp_1-RESTART.kp
6.6 MB
LiH_kp_2-RESTART.kp
7.4 MB
struct_1.xyz
348 Bytes
struct_2.xyz
377 Bytes
tc_10.0
LiH_kp_1.inp
1.7 kB
LiH_kp_1.out
180.5 kB
LiH_kp_2.inp
1.7 kB
LiH_kp_2.out
180.5 kB
tc_12.0
LiH_kp_1.inp
1.7 kB
LiH_kp_1.out
180.2 kB
LiH_kp_2.inp
1.7 kB
LiH_kp_2.out
180.0 kB
tc_4.0
LiH_kp_1.inp
1.7 kB
LiH_kp_1.out
181.9 kB
LiH_kp_2.inp
1.7 kB
LiH_kp_2.out
181.6 kB
tc_5.0
LiH_kp_1.inp
1.7 kB
LiH_kp_1.out
182.8 kB
LiH_kp_2.inp
1.7 kB
LiH_kp_2.out
182.7 kB
tc_6.0
LiH_kp_1.inp
1.7 kB
LiH_kp_1.out
181.0 kB
LiH_kp_2.inp
1.7 kB
LiH_kp_2.out
181.7 kB
tc_7.0
LiH_kp_1.inp
1.7 kB
LiH_kp_1.out
181.4 kB
LiH_kp_2.inp
1.7 kB
LiH_kp_2.out
181.0 kB
tc_8.0
LiH_kp_1.inp
1.7 kB
LiH_kp_1.out
181.3 kB
LiH_kp_2.inp
1.7 kB
LiH_kp_2.out
181.1 kB
tc_9.0
LiH_kp_1.inp
1.7 kB
LiH_kp_1.out
181.0 kB
LiH_kp_2.inp
1.7 kB
LiH_kp_2.out
180.6 kB
diamond
restart
diamond_kp_1-RESTART.kp
10.2 MB
diamond_kp_2-RESTART.kp
10.1 MB
struct_1.xyz
86 Bytes
struct_2.xyz
102 Bytes
tc_10.0
diamond_kp_1.inp
1.6 kB
diamond_kp_1.out
259.8 kB
diamond_kp_2.inp
1.6 kB
diamond_kp_2.out
259.7 kB
tc_12.0
diamond_kp_1.inp
1.6 kB
diamond_kp_1.out
258.5 kB
diamond_kp_2.inp
1.6 kB
diamond_kp_2.out
259.4 kB
tc_4.0
diamond_kp_1.inp
1.6 kB
diamond_kp_1.out
262.5 kB
diamond_kp_2.inp
1.6 kB
diamond_kp_2.out
262.6 kB
tc_5.0
diamond_kp_1.inp
1.6 kB
diamond_kp_1.out
262.9 kB
diamond_kp_2.inp
1.6 kB
diamond_kp_2.out
262.5 kB
tc_6.0
diamond_kp_1.inp
1.6 kB
diamond_kp_1.out
261.2 kB
diamond_kp_2.inp
1.6 kB
diamond_kp_2.out
261.6 kB
tc_7.0
diamond_kp_1.inp
1.6 kB
diamond_kp_1.out
261.0 kB
diamond_kp_2.inp
1.6 kB
diamond_kp_2.out
260.5 kB
tc_8.0
diamond_kp_1.inp
1.6 kB
diamond_kp_1.out
260.4 kB
diamond_kp_2.inp
1.6 kB
diamond_kp_2.out
260.9 kB
tc_9.0
diamond_kp_1.inp
1.6 kB
diamond_kp_1.out
260.2 kB
diamond_kp_2.inp
1.6 kB
diamond_kp_2.out
260.0 kB
hBN
restart
hBN_kp_1-RESTART.kp
1.6 MB
hBN_kp_2-RESTART.kp
1.6 MB
struct_1.xyz
92 Bytes
struct_2.xyz
101 Bytes
tc_10.0
hBN_kp_1.inp
1.8 kB
hBN_kp_1.out
329.1 kB
hBN_kp_2.inp
1.8 kB
hBN_kp_2.out
328.4 kB
tc_12.0
hBN_kp_1.inp
1.8 kB
hBN_kp_1.out
328.4 kB
hBN_kp_2.inp
1.8 kB
hBN_kp_2.out
328.0 kB
tc_4.0
hBN_kp_1.inp
1.8 kB
hBN_kp_1.out
329.9 kB
hBN_kp_2.inp
1.7 kB
hBN_kp_2.out
329.5 kB
tc_5.0
hBN_kp_1.inp
1.8 kB
hBN_kp_1.out
330.5 kB
hBN_kp_2.inp
1.8 kB
hBN_kp_2.out
330.0 kB
tc_6.0
hBN_kp_1.inp
1.8 kB
hBN_kp_1.out
329.2 kB
hBN_kp_2.inp
1.8 kB
hBN_kp_2.out
329.5 kB
tc_7.0
hBN_kp_1.inp
1.8 kB
hBN_kp_1.out
328.8 kB
hBN_kp_2.inp
1.8 kB
hBN_kp_2.out
328.8 kB
tc_8.0
hBN_kp_1.inp
1.8 kB
hBN_kp_1.out
328.3 kB
hBN_kp_2.inp
1.8 kB
hBN_kp_2.out
328.9 kB
tc_9.0
hBN_kp_1.inp
1.8 kB
hBN_kp_1.out
328.3 kB
hBN_kp_2.inp
1.8 kB
hBN_kp_2.out
328.9 kB
silicon
restart
silicon_kp_1-RESTART.kp
5.8 MB
silicon_kp_2-RESTART.kp
5.8 MB
struct_1.xyz
90 Bytes
struct_2.xyz
104 Bytes
tc_10.0
silicon_kp_1.inp
1.6 kB
silicon_kp_1.out
297.2 kB
silicon_kp_2.inp
1.6 kB
silicon_kp_2.out
297.2 kB
tc_12.0
silicon_kp_1.inp
1.6 kB
silicon_kp_1.out
296.8 kB
silicon_kp_2.inp
1.6 kB
silicon_kp_2.out
296.3 kB
tc_4.0
silicon_kp_1.inp
1.6 kB
silicon_kp_1.out
298.5 kB
silicon_kp_2.inp
1.6 kB
silicon_kp_2.out
298.4 kB
tc_5.0
silicon_kp_1.inp
1.6 kB
silicon_kp_1.out
299.0 kB
silicon_kp_2.inp
1.6 kB
silicon_kp_2.out
299.1 kB
tc_6.0
silicon_kp_1.inp
1.6 kB
silicon_kp_1.out
298.1 kB
silicon_kp_2.inp
1.6 kB
silicon_kp_2.out
297.8 kB
tc_7.0
silicon_kp_1.inp
1.6 kB
silicon_kp_1.out
297.9 kB
silicon_kp_2.inp
1.6 kB
silicon_kp_2.out
297.8 kB
tc_8.0
silicon_kp_1.inp
1.6 kB
silicon_kp_1.out
297.9 kB
silicon_kp_2.inp
1.6 kB
silicon_kp_2.out
297.6 kB
tc_9.0
silicon_kp_1.inp
1.6 kB
silicon_kp_1.out
297.6 kB
silicon_kp_2.inp
1.6 kB
silicon_kp_2.out
297.5 kB