Today is:
Manual Pseudopotentials and orbitals Examples

 

On this page you can find pseudopotental files, and corresponding optimized atomic basis sets for ABACUS.

 

Although the basis sets presented on this page have been carefully tested, they are provided without warranty. Users should test them adequately before using them in their applications.

 

Currently ABACUS supports norm-conserving pseudopotentials in the format of UPF, which is the standard pseudopotential format for Quantum ESPRESSO. Especially ABACUS now supports SG15 pseudopotentials developed by M. Schlipf and F. Gygi.

 

SG15 optimized Norm-Conserving Vanderbilt (ONCV) multi-projector pseudopotentials, officially released in this website:

http://www.quantum-simulation.org/potentials/sg15_oncv/ ,

include most elements in the periodic table. For details of the construction and testing of the pseudopotential please refer to: M. Schlipf, F. Gygi, Comp. Phys. Comm. 196, 36 (2015) . This pseudopotential is licensed under the Creative Commons Attribution-ShareAlike 4.0 International License.

 

You can download the compressed packages for pseudopotentials and basis sets by clicking the following links:

 

SG15_v1.0_Pseudopotential.zip : ONCV type of multi-projector pseudopotentials for PBE GGA functional.

 

Orb_SG15_DZP_E100_Standard_v1.0.zip : Standard DZP orbitals generated for SG15 v1.0 pseudopotential under suggested orbital cutoff radii (Rcut) and reference energy Ecut = 100 Ry. Available elements and related Rcut are shown at the bottom of this page.

 

Orb_SG15_DZP_E100_Full_v1.0.zip : All DZP orbitals generated for SG15 v1.0 pseudopotential for various Rcut and reference Ecut = 100 Ry.

 

Orb_SG15_DZP_E60_Standard_v1.0.zip : Standard DZP orbitals generated for SG15 v1.0 pseudopotential under suggested orbital cutoff radii (Rcut) and reference energy Ecut = 60 Ry. Available elements and related Rcut are shown at the bottom of this page.

 

Orb_SG15_DZP_E60_Full_v1.0.zip : All DZP orbitals generated for SG15 v1.0 pseudopotential for various Rcut and reference Ecut = 60 Ry.

 

 

" Important: Note that the atomic bases are optimized for particular pseudopotentials, which means that when a pseudopotential changes, the atomic bases must be regenerated. When use a atomic basis set, one should choose the bases with reference energy that is closest to the one used in the calculations. "

 

 

Suggested Rcut and related Δ-values of Standard DZP Orbital ( Ecut = 100 Ry ) for available elements:

8
0.75
0.82
Hydrogen
H
1
0.75
0.82
14.1
0.0899
-259.34
-252.87
13.598
2.2
1s¹
1
0.667
-
Hex
0.0586
0.449
0.32
0.001815
14.304
217.57
1
1
6
0.008
0.02
Helium
He
2
4.002602
31.8
0.1785
-272.2
-268.93
24.587
-
1s²
-
0.205
-
Hex
-
0.0829
0.31
0.00152
5.193
-
1
18
9
0.71
0.60
Lithium
Li
3
6.941
13
0.534
180.5
1342
5.392
0.98
[He]2s¹
1
24.3
76
BCC
3.00
134.68
1.23
0.848
3.582
160.67
2
1
8
1.34
1.93
Beryllium
Be
4
9.012182
4.88
1.8477
1287
2471
9.322
1.57
[He]2s²
2
5.6
27
Hex
11.72
294.66
0.89
2.01
1.825
326.35
2
2
8
2.86
0.32
Boron
B
5
10.811
4.68
2.31
2075
4000
8.298
2.04
[He]2s²p¹
3
3.03
11
Rhom
22.18
480
0.82
0.274
1.026
573.21
2
13
8
1.48
3.70
Carbon
C
6
12.011
5.34
2.25
4492
3825
11.26
2.55
[He]2s²p²
2,+/-4
1.76
-
Hex
104.60
716.72
0.77
1.2-1.5
0.709
-
2
14
8
3.65
5.01
Nitrogen
N
7
14.00674
17.3
1.25046
-210
-195.79
14.534
3.04
[He]2s²p³
2,+/-3,4,5
1.1
146
Hex
0.3605
2.79
0.75
0.0002598
1.040
472.79
2
15
7
4.62
4.17
Oxygen
O
8
15.9994
14
1.429
-218.79
-182.95
13.618
3.44
[He]2s²p⁴
-2
0.802
138
SC
0.2224
3.41
0.73
0.0002575
0.918
249.37
2
16
7
2.20
1.34
Fluorine
F
9
18.9984032
17.1
1.69
-219.62
-188.12
17.422
3.98
[He]2s²p⁵
-1
0.557
131
SC
0.255
3.31
0.72
0.000279
0.824
79.08
2
17
6
0.07
0.05
Neon
Ne
10
20.1797
16.8
0.9002
-248.59
-246.08
21.564
-
[He]2s²p⁶
-
0.396
-
FCC
0.3347
1.71
0.71
0.000493
1.03
-
2
18
9
1.25
0.69
Sodium
Na
11
22.989768
23.7
0.97
97.72
883
5.139
0.93
[Ne]3s¹
1
23.6
102
BCC
2.594
89.04
1.54
1.42
1.228
108.37
3
1
9
2.11
2.39
Magnesium
Mg
12
24.305
13.97
1.74
650
1090
7.646
1.31
[Ne]3s²
2
10.6
72
Hex
11.72
294.66
1.36
1.56
1.023
148.53
3
2
9
0.99
1.19
Aluminum
Al
13
26.981539
9.99
2.702
660.32
2519
5.986
1.61
[Ne]3s²p¹
3
6.8
54
FCC
10.669
293.72
1.18
2.37
0.897
322.17
3
13
8
1.96
0.66
Silicon
Si
14
28.0855
12.05
2.33
1414
3265
8.151
1.9
[Ne]3s²p²
4
5.38
40
FCC
46.44
439
1.11
1.49
0.705
439.32
3
14
8
2.33
2.30
Phosphorus
P
15
30.973762
17
1.82
44.15
277
10.486
2.19
[Ne]3s²p³
+/-3,4,5
3.63
17
Hex
0.628
12.43
1.06
0.00236
0.769
314.64
3
15
8
3.26
2.49
Sulfur
S
16
32.066
15.5
2.07
115.21
444.6
10.36
2.58
[Ne]3s²p⁴
+/-2,4,6
2.9
184
Ortho
1.72
9.62
1.02
0.00270
0.71
278.65
3
16
8
4.62
2.57
Chlorine
Cl
17
35.4527
18.7
3.214
-101.5
-34.04
12.967
3.16
[Ne]3s²p⁵
+/-1,3,5,7
2.18
181
Ortho
3.38
10.21
0.99
0.000089
0.479
121.75
3
17
7
0.04
0.03
Argon
Ar
18
39.948
24.2
1.784
-189.35
-185.85
15.759
-
[Ne]3s²p⁶
-
1.64
-
FCC
1.176
6.43
0.98
0.0001772
0.52
-
3
18
9
6.01
5.92
Potassium
K
19
39.0983
45.46
0.86
63.38
759
4.341
0.82
[Ar]4s¹
1
43.4
138
BCC
2.32
77.5
2.03
1.025
0.757
89.54
4
1
9
2.72
2.76
Calcium
Ca
20
40.078
26.02
1.54
842
1484
6.113
1
[Ar]4s²
2
22.8
100
FCC
8.54
150
1.74
2.01
0.647
184
4
2
9
3.97
4.24
Scandium
Sc
21
44.95591
15.04
2.989
1541
2830
6.54
1.36
[Ar]3d¹4s²
3
17.8
75
Hex
14.1
314.2
1.44
0.158
0.568
343
4
3
9
11.7
12.2
Titanium
Ti
22
47.88
10.64
4.5
1668
3287
6.82
1.54
[Ar]3d²4s²
3,4
14.6
67
Hex
15.481
429
1.32
0.219
0.523
468.61
4
4
9
4.80
5.36
Vanadium
V
23
50.9415
8.55
5.96
1910
3407
6.74
1.63
[Ar]3d³4s²
2,3,4,5
12.4
64
BCC
17.573
458.6
1.22
0.307
0.489
514.63
4
5
9
11.7
9.15
Chromium
Cr
24
51.9961
7.78
7.2
1907
2671
6.766
1.66
[Ar]3d⁵4s¹
2,3,6
11.6
62
BCC
15.31
348.8
1.18
0.939
0.449
397.48
4
6
9
7.53
6.51
Manganese
Mn
25
54.93805
7.35
7.47
1246
2061
7.435
1.55
[Ar]3d⁵4s²
2,3,4,6,7
9.4
65
BCC
14.644
219.7
1.17
0.0781
0.479
280.33
4
7
9
0.73
5.41
Iron
Fe
26
55.847
7.11
7.86
1538
2861
7.87
1.83
[Ar]3d⁶4s²
2,3
8.4
78
BCC
14.9
351.04
1.17
0.804
0.449
414.2
4
8
9
0.84
3.22
Cobalt
Co
27
58.9332
6.61
8.92
1495
2927
7.86
1.88
[Ar]3d⁷4s²
2,3
7.5
75
Hex
15.23
382.4
1.16
1.00
0.421
426.77
4
9
9
0.93
1.76
Nickel
Ni
28
58.6934
6.59
8.9
1455
2913
7.635
1.91
[Ar]3d⁸4s²
2,3
6.8
69
FCC
17.57
371.8
1.15
0.909
0.444
422.58
4
10
9
1.77
0.83
Copper
Cu
29
63.546
7.11
8.94
1084.62
2562
7.726
1.9
[Ar]3d¹⁰4s¹
1,2
6.1
65
FCC
13.012
304.6
1.17
4.01
0.385
338.9
4
11
9
4.87
4.71
Zinc
Zn
30
65.39
9.16
7.14
419.53
907
9.394
1.65
[Ar]3d¹⁰4s²
2
7.1
74
Hex
7.32
115.5
1.25
1.16
0.388
129.7
4
12
9
0.68
0.35
Gallium
Ga
31
69.723
11.44
6.095
29.76
2204
5.999
1.81
[Ar]3d¹⁰4s²p¹
3
8.12
62
Ortho
5.59
256.1
1.26
0.281
0.371
276.14
4
13
8
1.20
0.34
Germanium
Ge
32
72.61
13.57
5.35
938.25
2833
7.899
2.01
[Ar]3d¹⁰4s²p²
4
6.07
53
FCC
34.7
334.3
1.22
0.602
0.32
376.56
4
14
8
3.60
2.08
Arsenic
As
33
74.92159
13.08
5.727
817
614
9.81
2.18
[Ar]3d¹⁰4s²p³
+/-3,5
4.31
46
Rhom
24.44
34.76
1.2
0.502
0.329
301.25
4
15
8
6.44
3.65
Selenium
Se
34
78.96
16.42
4.81
221
685
9.752
2.55
[Ar]3d¹⁰4s²p⁴
-2,4,6
3.77
198
Hex
6.69
26.3
1.17
0.048
0.321
205.85
4
16
8
4.31
3.23
Bromine
Br
35
79.904
25.62
3.119
-7.2
58.8
11.814
2.96
[Ar]3d¹⁰4s²p⁵
+/-1,5
3.05
196
Ortho
5.285
15.46
1.14
0.00122
0.226
111.71
4
17
7
0.36
0.40
Krypton
Kr
36
83.8
32.2
3.74
-157.36
-153.22
13.999
-
[Ar]3d¹⁰4s²p⁶
-
2.48
-
FCC
1.636
9.03
1.12
0.0000949
0.248
-
4
18
10
2.97
3.04
Rubidium
Rb
37
85.4678
55.79
1.532
39.31
688
4.177
0.82
[Kr]5s¹
1
47.3
152
BCC
2.19
69.2
2.16
0.582
0.363
82
5
1
10
4.14
4.03
Strontium
Sr
38
87.62
33.7
2.6
777
1382
5.695
0.95
[Kr]5s²
2
27.6
118
FCC
9.16
150
1.91
0.354
0.301
163.2
5
2
9
1.65
1.78
Yttrium
Y
39
88.90585
19.89
4.469
1526
3336
6.38
1.22
[Kr]4d¹5s²
3
22.7
-
Hex
17.15
393
1.62
0.172
0.298
418
5
3
9
9.53
9.68
Zirconium
Zr
40
91.224
14.06
6.49
1855
4409
6.84
1.33
[Kr]4d²5s²
4
17.9
72
Hex
20.9
581.6
1.45
0.227
0.278
598
5
4
9
2.65
3.04
Niobium
Nb
41
92.90638
10.84
8.57
2477
4744
6.9
1.6
[Kr]4d⁴5s¹
3,5
15.7
68
BCC
27.2
696.6
1.34
0.537
0.265
745
5
5
9
6.05
6.15
Molybdenum
Mo
42
95.94
9.41
10.2
2623
4639
7.099
2.16
[Kr]4d⁵5s¹
2,3,4,5,6
12.8
59
BCC
27.61
594.1
1.3
1.38
0.251
653
5
6
9
0.52
0.47
Technetium
Tc
43
97.9072
8.51
11.5
2157
4265
7.28
1.9
[Kr]4d⁵5s²
7
11.4
65
-
23.01
660
1.27
0.506
0.21
649
5
7
9
0.24
0.36
Ruthenium
Ru
44
101.07
8.22
12.3
2334
4150
7.37
2.2
[Kr]4d⁷5s¹
2,3,4,6,8
9.6
68
Hex
25.5
567.77
1.25
1.17
0.238
603
5
8
9
1.05
1.57
Rhodium
Rh
45
102.9055
8.3
12.4
1964
3695
7.46
2.28
[Kr]4d⁸5s¹
2,3,4
8.6
67
FCC
21.76
495.39
1.25
1.5
0.243
556.5
5
9
9
0.11
0.10
Palladium
Pd
46
106.42
8.85
12.02
1554.9
2963
8.34
2.2
[Kr]4d¹⁰
2,4
4.8
86
FCC
16.74
376.6
1.28
0.718
0.244
393.3
5
10
9
2.68
2.32
Silver
Ag
47
107.8682
10.27
10.5
961.78
2162
7.576
1.93
[Kr]4d¹⁰5s¹
1
7.2
115
FCC
11.3
255.1
1.34
4.29
0.235
284.5
5
11
9
0.25
2.92
Cadmium
Cd
48
112.411
13.01
8.642
321.07
767
8.993
1.69
[Kr]4d¹⁰5s²
2
7.2
95
Hex
6.19
100
1.48
0.969
0.232
113
5
12
9
2.58
2.09
Indium
In
49
114.818
15.73
7.3
156.6
2072
5.786
1.78
[Kr]4d¹⁰5s²p¹
3
10.2
80
Tet
3.28
226.4
1.44
0.818
0.233
242.67
5
13
9
3.35
2.76
Tin
Sn
50
118.71
16.31
7.28
231.93
2602
7.344
1.96
[Kr]4d¹⁰5s²p²
2,4
7.7
69
Tet
7.03
290.4
1.4
0.668
0.228
301.25
5
14
9
5.16
4.90
Antimony
Sb
51
121.757
18.22
6.684
630.63
1587
8.641
2.05
[Kr]4d¹⁰5s²p³
+/-3,5
6.6
76
Rhom
19.87
67.9
1.4
0.244
0.207
263.59
5
15
9
6.47
5.89
Tellurium
Te
52
127.6
20.42
6.25
449.51
988
9.009
2.1
[Kr]4d¹⁰5s²p⁴
-2,4,6
5.5
221
Hex
17.49
50.6
1.36
0.0338
0.202
190.37
5
16
8
6.36
5.80
Iodine
I
53
126.90447
25.74
4.93
113.7
184.4
10.451
2.66
[Kr]4d¹⁰5s²p⁵
+/-1,5,7
5.35
220
Ortho
7.76
20.88
1.33
0.00449
0.145
106.7
5
17
7
1.77
1.81
Xenon
Xe
54
131.29
42.9
5.89
-111.75
-108.04
12.13
-
[Kr]4d¹⁰5s²p⁶
-
4.04
-
FCC
2.3
12.64
1.31
0.0000569
0.158
-
5
18
11
3.23
3.34
Cesium
Cs
55
132.90543
70.73
1.879
28.44
671
3.894
0.79
[Xe]6s¹
1
59.6
167
BCC
2.1
65.9
2.35
0.359
0.242
78.24
6
1
11
0.54
0.78
Barium
Ba
56
137.327
38.21
3.594
727
1897
5.212
0.89
[Xe]6s²
2
39.7
135
BCC
7.66
140
1.98
0.184
0.204
175.7
6
2
Lanthanum
La
57
138.9055
22.6
6.146
920
3455
5.577
1.1
[Xe]5d¹6s²
3
31.1
103
Hex
6.2
399.6
1.69
0.134
0.195
431
6
3
10
0.41
1.65
Hafnium
Hf
72
178.49
13.41
13.31
2233
4603
7
1.3
[Xe]4f¹⁴5d²6s²
4
16.2
71
Hex
25.1
661.1
1.44
0.23
0.144
703
6
4
10
1.48
0.30
Tantalum
Ta
73
180.9479
10.9
16.6
3017
5458
7.89
1.5
[Xe]4f¹⁴5d³6s²
5
13.1
72
BCC
31.4
753.1
1.34
0.575
0.14
782
6
5
10
1.09
1.53
Tungsten
W
74
183.84
9.5
19.35
3422
5555
7.98
2.36
[Xe]4f¹⁴5d⁴6s²
2,3,4,5,6
11.1
42
BCC
35.23
799.1
1.3
1.73
0.132
837
6
6
10
2.36
3.83
Rhenium
Re
75
186.207
9.07
20.5
3186
5596
7.88
1.9
[Xe]4f¹⁴5d⁵6s²
-1,2,4,6,7
9.7
63
Hex
33.05
707.1
1.28
0.48
0.137
791
6
7
9
1.64
0.56
Osmium
Os
76
190.23
8.41
22.61
3033
5012
8.7
2.2
[Xe]4f¹⁴5d⁶6s²
2,3,4,6,8
8.5
63
Hex
29.3
627.6
1.26
0.876
0.13
669
6
8
9
3.09
0.92
Iridium
Ir
77
192.22
8.49
22.65
2446
4428
9.1
2.2
[Xe]4f¹⁴5d⁷6s²
2,3,4,6
7.6
68
FCC
26.4
563.6
1.27
1.47
0.131
628
6
9
9
0.27
2.48
Platinum
Pt
78
195.08
9.09
21.45
1768.4
3825
9
2.28
[Xe]4f¹⁴5d⁹6s¹
2,4
6.5
80
FCC
19.7
510.5
1.3
0.716
0.133
565
6
10
9
3.47
3.65
Gold
Au
79
196.96654
10.2
19.31
1064.18
2856
9.225
2.54
[Xe]4f¹⁴5d¹⁰6s¹
1,3
5.8
137
FCC
12.55
324.4
1.34
3.18
0.129
364
6
11
9
5.97
6.21
Mercury
Hg
80
200.59
14.81
13.546
-38.83
356.73
10.437
2
[Xe]4f¹⁴5d¹⁰6s²
1,2
5.7
102
Rhom
2.29
56.9
1.49
0.083
0.14
61.5
6
12
9
4.61
4.83
Thallium
Tl
81
204.3833
17.25
11.85
304
1473
6.108
2.04
[Xe]4f¹⁴5d¹⁰6s²p¹
1,3
7.6
150
Hex
4.27
162.1
1.48
0.461
0.129
179.9
6
13
9
6.48
6.31
Lead
Pb
82
207.2
18.27
11.34
327.46
1749
7.416
2.33
[Xe]4f¹⁴5d¹⁰6s²p²
2,4
6.8
119
FCC
4.77
179.4
1.47
0.353
0.129
194.6
6
14
9
6.47
6.37
Bismuth
Bi
83
208.98037
21.37
9.78
271.4
1564
7.289
2.02
[Xe]4f¹⁴5d¹⁰6s²p³
3,5
7.4
103
Rhom
10.9
151
1.46
0.0792
0.122
207.1
6
15
Polonium
Po
84
208.9824
22.73
9.196
254
962
8.42
2
[Xe]4f¹⁴5d¹⁰6s²p⁴
2,4
6.8
94
SC
-
60.3
1.46
0.2
-
134
6
16
Astatine
At
85
209.9871
-
-
302
337
-
2.2
[Xe]4f¹⁴5d¹⁰6s²p⁵
+/-1,3,5,7
6
62
-
-
-
1.45
0.017
-
92
6
17
Radon
Rn
86
222.0176
50.5
9.73
-71
-61.7
10.748
-
[Xe]4f¹⁴5d¹⁰6s²p⁶
-
5.3
-
FCC
2.89
16.4
-
0.0000364
0.094
-
6
18
Francium
Fr
87
223.0197
-
-
27
677
-
0.7
[Rn]7s¹
1
48.7
180
BCC
-
-
-
0.15
-
71
7
1
Radium
Ra
88
226.0254
39
5.8
700
1140
5.279
0.9
[Rn]7s²
2
38.3
148
BCC
-
-
-
0.186
-
163
7
2
Actinium
Ac
89
227.0278
22.54
10.07
1051
3198
6.9
1.1
[Rn]6d¹7s²
3
32.1
112
FCC
-
-
-
0.12
0.12
301
7
3
Rutherfordium
Rf
104
261
-
-
-
-
-
-
[Rn]5f¹⁴6d²7s²
4
-
-
-
-
-
-
0.23
-
-
7
4
Dubnium
Db
105
262
-
-
-
-
-
-
[Rn]5f¹⁴6d³7s²
-
-
-
-
-
-
-
0.58
-
-
7
5
Seaborgium
Sg
106
263
-
-
-
-
-
-
[Rn]5f¹⁴6d⁴7s²
-
-
-
-
-
-
-
-
-
-
7
6
Bohrium
Bh
107
262
-
-
-
-
-
-
[Rn]5f¹⁴6d⁵7s²
-
-
-
-
-
-
-
-
-
-
7
7
Hassium
Hs
108
265
-
-
-
-
-
-
[Rn]5f¹⁴6d⁶7s²
-
-
-
-
-
-
-
-
-
-
7
8
Meitnerium
Mt
109
266
-
-
-
-
-
-
[Rn]5f¹⁴6d⁷7s²
-
-
-
-
-
-
-
-
-
-
7
9
Ununnilium
Uun
110
269
-
-
-
-
-
-
[Rn]5f¹⁴6d⁹7s¹
-
-
-
-
-
-
-
-
-
-
7
10
Unununium
Uuu
111
272
-
-
-
-
-
-
[Rn]5f¹⁴6d¹⁰7s¹
-
-
-
-
-
-
-
-
-
-
7
11
Ununbium
Uub
112
277
-
-
-
-
-
-
[Rn]5f¹⁴6d¹⁰7s²
-
-
-
-
-
-
-
-
-
-
7
12
Ununtrium
Uut
113
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
7
13
Ununquadium
Uuq
114
285
-
-
-
-
-
-
[Rn]5f¹⁴6d¹⁰7s²7p²
-
-
-
-
-
-
-
-
-
-
7
14
Ununpentium
Uup
115
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
7
15
Ununhexium
Uuh
116
289
-
-
-
-
-
-
[Rn]5f¹⁴6d¹⁰7s²7p⁴
-
-
-
-
-
-
-
-
-
-
7
16
Ununseptium
Uus
117
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
7
17
Ununoctium
Uuo
118
293
-
-
-
-
-
-
[Rn]5f¹⁴6d¹⁰7s²7p⁶
-
-
-
-
-
-
-
-
-
-
7
18
Cerium
Ce
58
140.115
20.7
6.77
799
3424
5.466
1.12
[Xe]4f¹5d¹6s²
3,4
29.6
101
FCC
5.46
414
1.65
0.113
0.192
381
8
5
Praseodymium
Pr
59
140.90765
20.8
6.773
931
3510
5.422
1.13
[Xe]4f³6s²
3,4
28.2
99
Hex
6.89
296.8
1.64
0.125
0.193
368
8
6
Neodymium
Nd
60
144.24
20.6
7
1016
3066
5.489
1.14
[Xe]4f⁴6s²
3
31.4
111
Hex
7.14
273
1.64
0.165
0.19
322
8
7
Promethium
Pm
61
144.9127
19.95
7.264
1042
3000
5.554
1.13
[Xe]4f⁵6s²
3
30.1
97
Hex
7.5
-
1.63
0.179
-
310
8
8
Samarium
Sm
62
150.36
19.95
7.536
1072
1790
5.631
1.17
[Xe]4f⁶6s²
2,3
28.8
96
Rhom
8.62
166.4
1.62
0.133
0.197
209
8
9
Europium
Eu
63
151.965
28.98
5.244
822
1596
5.666
1.2
[Xe]4f⁷6s²
2,3
27.7
117
BCC
9.21
143.5
1.85
0.139
0.182
180
8
10
Gadolinium
Gd
64
157.25
19.9
7.901
1314
3264
6.141
1.2
[Xe]4f⁷5d¹6s²
3
23.5
94
Hex
10.05
359.4
1.62
0.104
0.236
352
8
11
Terbium
Tb
65
158.92534
19.31
8.23
1359
3221
5.842
1.2
[Xe]4f⁹6s²
3,4
25.5
92
Hex
10.8
330.9
1.61
0.111
0.182
314
8
12
Dysprosium
Dy
66
162.50
19
8.551
1411
2561
5.927
1.22
[Xe]4f¹⁰6s²
3
24.5
107
Hex
11.05
230
1.6
0.107
0.173
301
8
13
Holmium
Ho
67
164.93032
18.74
8.8
1472
2694
6.018
1.23
[Xe]4f¹16s²
3
23.6
90
Hex
11.76
241
1.58
0.162
0.165
301
8
14
Erbium
Er
68
167.26
18.45
9.066
1529
2862
6.101
1.24
[Xe]4f¹26s²
3
22.7
89
Hex
17.2
261
1.58
0.145
0.168
314
8
15
Thulium
Tm
69
168.93421
18.12
9.321
1545
1946
6.18436
1.25
[Xe]4f¹36s²
2,3
21.8
103
Hex
16.8
191
1.58
0.169
0.16
247
8
16
Ytterbium
Yb
70
173.04
24.84
6.966
824
1194
6.25394
1.1
[Xe]4f¹⁴6s²
2,3
21
87
FCC
7.66
128.9
1.74
0.349
0.155
180
8
17
Lutetium
Lu
71
174.967
17.78
9.84
1663
3393
5.42589
1.27
[Xe]4f¹⁴5d¹6s²
3
21.9
86
Hex
18.7
355.9
1.56
0.164
0.154
398
8
18
Thorium
Th
90
232.0381
19.8
11.72
1750
4788
6.08
1.3
[Rn]6d²7s²
4
32.1
109
FCC
15.65
543.92
1.65
0.54
0.113
565
9
5
Protactinium
Pa
91
231.03588
15.03
15.37
1572
-
5.89
1.5
[Rn]5f²6d¹7s²
4,5
25.4
104
Ortho
12.34
-
-
-
-
-
9
6
Uranium
U
92
238.0289
12.49
19.05
1135
4131
6.05
1.38
[Rn]5f³6d¹7s²
3,4,5,6
27.4
100
Ortho
15.48
477
1.42
0.275
0.116
489.5
9
7
Neptunium
Np
93
237.0482
11.59
20.45
644
-
6.19
1.36
[Rn]5f⁴6d¹7s²
3,4,5,6
24.8
110
Ortho
3.2
-
-
0.063
0.12
-
9
8
Plutonium
Pu
94
244.0642
12.32
19.816
640
3228
5.8
1.28
[Rn]5f⁶7s²
3,4,5,6
24.5
100
Mono
2.82
344
-
0.067
0.13
360
9
9
Americium
Am
95
243.0614
17.78
13.67
1176
2607
5.993
1.3
[Rn]5f⁷7s²
3,4,5,6
23.3
97.5
Hex
14.39
-
-
0.1
0.11
268
9
10
Curium
Cm
96
247.0703
18.29
13.51
1345
-
6.02
1.3
[Rn]5f⁷6d¹7s²
3
23
97
Hex
15
-
-
0.1
-
-
9
11
Berkelium
Bk
97
247.0703
-
14.78
1050
-
6.23
1.3
[Rn]5f⁹7s²
3,4
22.7
96
Hex
-
-
-
0.1
-
-
9
12
Californium
Cf
98
251.0796
-
-
900
-
6.3
1.3
[Rn]5f¹⁰7s²
3
20.5
95
Hex
-
-
-
0.1
-
-
9
13
Einsteinium
Es
99
252.083
-
-
860
-
6.42
1.3
[Rn]5f¹¹7s²
3
19.7
-
Hex
-
-
-
0.1
-
-
9
14
Fermium
Fm
100
257.0951
-
-
1527
-
6.5
1.3
[Rn]5f¹²7s²
3
23.8
-
-
-
-
-
0.1
-
-
9
15
Mendelevium
Md
101
258.10
-
-
827
-
6.58
1.3
[Rn]5f¹³7s²
2,3
18.2
-
-
-
-
-
0.1
-
-
9
16
Nobelium
No
102
259.1009
-
-
827
-
6.65
1.3
[Rn]5f¹⁴7s²
2,3
17.5
110
-
-
-
-
0.1
-
-
9
17
Lawrencium
Lr
103
262.11
-
-
1627
-
-
-
[Rn]5f¹⁴6d¹7s²
3
-
-
-
-
-
-
0.1
-
-
9
18

 

DZP-WIEN2k> = 3.07 meV/atom

      <ΔDZP-PW> = 2.98 meV/atom

 

We also optimized the atomic bases for some old pseudopotentials, with only single-projector. Available elements are shown in the following picture. One can download the pseudopotentials and corresponding atomic bases from: Traditional_PP_Orb.zip

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