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Update POTENTIAL file with the changes in GTH_POTENTIALS
This commit is contained in:
Matthias Krack
parent
31b6ec4693
commit
71da3ea87c
1 changed files with 862 additions and 6 deletions
868
data/POTENTIAL
868
data/POTENTIAL
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@ -8,12 +8,12 @@
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# -----------------------------------------------------
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#
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# History: - Creation (12.12.1999, Matthias Krack)
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# - Electronic configurations added (11.05.2000,MK)
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# - GTH-PP for first-row transition metal added (18.03.2003,MK)
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# - Automatic update (16.12.2003,MK)
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# - PBE GTH-PPs for the Lanthanides added (30.11.2012,MK)
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# - Set default GTH PPs (12.08.2016,MK)
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# - Last update (12.02.2021,MK)
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# - Electronic configurations added (11.05.2000, MK)
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# - GTH-PP for first-row transition metal added (18.03.2003, MK)
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# - Automatic update (16.12.2003, MK)
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# - PBE GTH-PPs for the Lanthanides added (30.11.2012, MK)
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# - Set default GTH PPs (12.08.2016, MK)
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# - Last update (26.06.2023, MK)
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#
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# Literature: - S. Goedecker, M. Teter, and J. Hutter,
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# Phys. Rev. B 54, 1703 (1996)
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@ -118,6 +118,14 @@ Ne GTH-BLYP-q8 GTH-BLYP
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-1.07624528
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0.15276372 1 0.33116999
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#
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Na GTH-BLYP-q1
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1
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0.69776697 1 -1.37447347
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2
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0.73364610 2 1.58066758 -0.03315581
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0.04280397
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0.89412359 1 0.32941028
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#
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Na GTH-BLYP-q9 GTH-BLYP
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3 6
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0.23396502 2 -2.68948346 -0.50947770
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@ -2542,6 +2550,426 @@ Rn GTH-PADE-q8 GTH-LDA-q8 GTH-PADE GTH-LDA
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-0.34412231
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0.78833715 1 0.55774596
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#
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Ac GTH-PADE-q11 GTH-LDA-q11
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4 6 1
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0.49000000 2 50.96215957 -5.77145929
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4
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0.42324630 3 -0.39699541 0.61809208 0.05360232
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-0.71076927 -0.13840059
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0.10985206
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||||
0.40537372 3 6.14236235 -11.89294724 5.55391687
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23.31834951 -13.14296611
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9.34077583
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||||
0.78496695 2 0.23832322 0.60098946
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-0.68145799
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0.33009159 1 -15.90234948
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#
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Ac GTH-PADE-q29 GTH-LDA-q29
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6 12 11
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0.24500000 2 168.81599390 -8.22316581
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4
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0.18210253 3 -5.02641077 37.09621463 -22.41074503
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-84.34208668 57.86429485
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-45.92836019
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0.18706012 3 -7.58310543 7.23264201 -4.95493973
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-16.80699642 11.72552751
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-8.33339469
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0.30674176 2 1.29796313 -1.76001284
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1.99566698
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0.23547253 1 0.12648685
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#
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Th GTH-PADE-q12 GTH-LDA-q12
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4 6 2
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0.49000000 2 49.87527847 -5.00489107
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4
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||||
0.44143389 3 -1.67756369 1.34777168 -0.00498825
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||||
-1.74807915 0.01287961
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||||
-0.01022287
|
||||
0.39280926 3 5.49333669 -8.35575070 3.50622138
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||||
15.72398142 -8.29723416
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5.89688840
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0.77182095 2 0.19225660 0.60836949
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-0.68982616
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0.32933743 1 -16.27257311
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#
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Th GTH-PADE-q30 GTH-LDA-q30
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6 12 12
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0.24500000 2 166.87172630 -9.94708736
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4
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0.18041822 3 -4.92036916 38.60944966 -23.49473392
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-88.05877276 60.66314214
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-48.14987635
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0.18030408 3 -8.89717062 9.90396275 -6.22549124
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-22.08302023 14.73220115
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-10.47025362
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0.34711740 2 1.56649500 -1.99045889
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2.25696824
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0.21173600 1 -1.43520455
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#
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Pa GTH-PADE-q13 GTH-LDA-q13
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4 6 1 2
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0.48500000 2 50.21042987 -4.67785813
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4
|
||||
0.43388667 3 -2.49630146 2.04513205 -0.29381450
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||||
-3.11814345 0.75862579
|
||||
-0.60214055
|
||||
0.37922776 3 4.68560635 -7.78484240 3.17450754
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||||
14.49622067 -7.51225596
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||||
5.33900022
|
||||
0.73009135 2 0.34655494 0.49045139
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-0.55611961
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0.32693110 1 -16.53360481
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#
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Pa GTH-PADE-q31 GTH-LDA-q31
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6 12 11 2
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0.24250000 2 169.55767380 -10.19164913
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4
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||||
0.17742096 3 -5.44638351 41.62554474 -25.43795061
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-95.11317695 65.68050606
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-52.13228551
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0.18113300 3 -7.25025958 -0.58881580 1.96491582
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3.96798143 -4.64983952
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3.30466565
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0.34273192 2 1.92255965 -2.50092459
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2.83578194
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0.21689343 1 -1.72171982
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#
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U GTH-PADE-q14 GTH-LDA-q14
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4 6 1 3
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0.48000000 2 48.91835510 -4.65380016
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4
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||||
0.49280549 3 -1.29355222 0.34963659 0.64363135
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||||
0.59548757 -1.66184899
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1.31905175
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0.39699473 3 4.00438886 -5.39520314 2.49158079
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10.53179247 -5.89615629
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4.19042960
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0.67698822 2 0.56202433 0.45941134
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-0.52092350
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0.32136994 1 -16.59071643
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#
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U GTH-PADE-q32 GTH-LDA-q32
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6 12 11 3
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0.24000000 2 168.30048480 -9.54947058
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4
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0.17557395 3 -5.68476760 43.86280167 -26.92623622
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-100.42216000 69.52324297
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-55.18236337
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||||
0.18257774 3 -7.23487214 1.08239686 -0.03559265
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||||
-1.33996558 0.08422759
|
||||
-0.05986099
|
||||
0.33494065 2 2.23454409 -3.00781223
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3.41053849
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0.21974441 1 -2.12558124
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#
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Np GTH-PADE-q15 GTH-LDA-q15
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4 6 1 4
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0.47500000 2 47.41752938 -4.29399238
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4
|
||||
0.47991958 3 -1.33870785 0.82365076 0.39509569
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||||
-0.42070538 -1.02013268
|
||||
0.80970521
|
||||
0.39538002 3 4.00201954 -3.76024214 1.52076333
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||||
6.98101751 -3.59878287
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||||
2.55767410
|
||||
0.68848297 2 0.38448383 0.53471269
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-0.60630720
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0.31620990 1 -16.83541963
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#
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Np GTH-PADE-q33 GTH-LDA-q33
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6 12 11 4
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0.23750000 2 169.20405090 -9.99299996
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4
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||||
0.17239002 3 -3.73727990 45.46966403 -28.59877410
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-105.21699340 73.84171721
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||||
-58.61004604
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||||
0.18198697 3 -5.20150456 -2.14654486 1.69527836
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||||
5.36220606 -4.01176081
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||||
2.85117972
|
||||
0.32972661 2 2.38695303 -3.14342811
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3.56431245
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0.21994233 1 -2.14290505
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#
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Pu GTH-PADE-q16 GTH-LDA-q16
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4 6 0 6
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0.47000000 2 47.45124733 -3.54897313
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4
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||||
0.46119535 3 -2.43825620 1.59744305 0.32958855
|
||||
-1.52621429 -0.85099398
|
||||
0.67545553
|
||||
0.35860673 3 3.02563169 -3.05562371 0.49731368
|
||||
4.44341417 -1.17685896
|
||||
0.83639992
|
||||
0.66919182 2 0.44060277 0.39248064
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-0.44503121
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0.31665469 1 -17.01355118
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#
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Pu GTH-PADE-q34 GTH-LDA-q34
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6 12 10 6
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0.23500000 2 167.66884840 -9.86812047
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4
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||||
0.17078391 3 -2.89871892 44.65085852 -28.40421993
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-103.84347760 73.33938049
|
||||
-58.21132863
|
||||
0.16520600 3 -7.11855563 3.15633349 -2.70427652
|
||||
-8.23683214 6.39948626
|
||||
-4.54814888
|
||||
0.32944770 2 2.70299077 -3.44741765
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3.90900419
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0.22083468 1 -2.12563334
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#
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Am GTH-PADE-q17 GTH-LDA-q17
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4 6 0 7
|
||||
0.46500000 2 46.56622033 -3.48413796
|
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4
|
||||
0.46689541 3 -2.07710333 1.25814233 0.55899394
|
||||
-0.71505106 -1.44331614
|
||||
1.14559667
|
||||
0.33352003 3 4.12938059 -5.47319205 2.48814303
|
||||
10.61834684 -5.88802107
|
||||
4.18464785
|
||||
0.65855719 2 0.41642559 0.43044271
|
||||
-0.48807616
|
||||
0.31113391 1 -17.29824454
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#
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Am GTH-PADE-q35 GTH-LDA-q35
|
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6 12 10 7
|
||||
0.23250000 2 169.46800700 -10.16239620
|
||||
4
|
||||
0.16891292 3 -3.40823892 45.64615298 -28.88701863
|
||||
-105.91366940 74.58596138
|
||||
-59.20077153
|
||||
0.16162046 3 -7.44866076 5.97256151 -5.14269235
|
||||
-15.62862854 12.16983131
|
||||
-8.64916376
|
||||
0.32413432 2 3.12075382 -3.96829791
|
||||
4.49962688
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||||
0.22072229 1 -2.24956217
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#
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Cm GTH-PADE-q18 GTH-LDA-q18
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4 6 1 7
|
||||
0.46000000 2 44.50621749 -2.77391345
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||||
4
|
||||
0.45947256 3 -2.27933329 1.82258774 0.39023232
|
||||
-1.71823775 -1.00757551
|
||||
0.79973827
|
||||
0.39820886 3 1.17228839 0.66084531 -0.76589315
|
||||
-2.05701802 1.81243400
|
||||
-1.28810647
|
||||
0.66591913 2 0.24987082 0.50601659
|
||||
-0.57376888
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||||
0.30864176 1 -17.27054370
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#
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Cm GTH-PADE-q36 GTH-LDA-q36
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6 12 11 7
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||||
0.23000000 2 169.60848300 -9.75498899
|
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4
|
||||
0.16864495 3 -5.02261449 46.04247043 -28.59222091
|
||||
-105.94582450 73.82479695
|
||||
-58.59661600
|
||||
0.15904152 3 -7.15904010 4.08267873 -3.16066010
|
||||
-10.09270767 7.47948694
|
||||
-5.31571109
|
||||
0.31283092 2 3.01179256 -3.93792483
|
||||
4.46518705
|
||||
0.21694145 1 -2.65301234
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||||
#
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Bk GTH-PADE-q19 GTH-LDA-q19
|
||||
4 6 0 9
|
||||
0.45500000 2 44.89407939 -2.82482879
|
||||
4
|
||||
0.44714913 3 -2.44455590 2.21662721 0.27998161
|
||||
-2.40626329 -0.72290942
|
||||
0.57379156
|
||||
0.32207789 3 3.74614356 0.77692877 -1.90239842
|
||||
-4.08647776 4.50189634
|
||||
-3.19952165
|
||||
0.62880944 2 0.43133739 0.40395712
|
||||
-0.45804431
|
||||
0.30365003 1 -17.79595077
|
||||
#
|
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Bk GTH-PADE-q37 GTH-LDA-q37
|
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6 12 10 9
|
||||
0.22750000 2 169.60578390 -10.57061301
|
||||
4
|
||||
0.16676521 3 -2.25466711 43.75306294 -27.76419566
|
||||
-101.64342900 71.68684495
|
||||
-56.89966920
|
||||
0.15065592 3 -2.58919555 -2.79899500 -0.73991812
|
||||
2.07996473 1.75096584
|
||||
-1.24442074
|
||||
0.31397326 2 3.14997301 -3.81169176
|
||||
4.32205220
|
||||
0.20837218 1 -2.83493744
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#
|
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Cf GTH-PADE-q20 GTH-LDA-q20
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4 6 0 10
|
||||
0.45000000 2 42.88887938 -2.10550607
|
||||
4
|
||||
0.45258320 3 -2.52472648 2.04323094 0.54105048
|
||||
-1.75778113 -1.39698632
|
||||
1.10882352
|
||||
0.39588597 3 0.26196681 1.83521038 -1.28746517
|
||||
-4.31488336 3.04669865
|
||||
-2.16530492
|
||||
0.61205655 2 0.44056582 0.36210195
|
||||
-0.41058502
|
||||
0.30214176 1 -17.66171245
|
||||
#
|
||||
Cf GTH-PADE-q38 GTH-LDA-q38
|
||||
6 12 10 10
|
||||
0.22500000 2 169.95376700 -9.58336306
|
||||
4
|
||||
0.16592450 3 -5.44316982 47.46136328 -29.39576092
|
||||
-109.08456520 75.89952832
|
||||
-60.24338297
|
||||
0.14951098 3 -6.68670830 9.64518695 -7.69346039
|
||||
-24.22077733 18.20605018
|
||||
-12.93913657
|
||||
0.30749995 2 4.35423506 -5.54276313
|
||||
6.28490264
|
||||
0.21732723 1 -2.77660385
|
||||
#
|
||||
Es GTH-PADE-q21 GTH-LDA-q21
|
||||
4 6 0 11
|
||||
0.44500000 2 41.49567519 -1.72675445
|
||||
4
|
||||
0.45151576 3 -2.43020431 2.03406915 0.66895842
|
||||
-1.53791103 -1.72724320
|
||||
1.37095679
|
||||
0.39173051 3 -0.00548619 2.77069720 -1.84812253
|
||||
-6.35517529 4.37345613
|
||||
-3.10823850
|
||||
0.59942433 2 0.44196866 0.35791371
|
||||
-0.40583600
|
||||
0.29835517 1 -17.81123050
|
||||
#
|
||||
Es GTH-PADE-q39 GTH-LDA-q39
|
||||
6 12 10 11
|
||||
0.22250000 2 170.20612880 -9.35257848
|
||||
4
|
||||
0.16400235 3 -5.40750213 49.28522630 -30.61035278
|
||||
-113.41469610 79.03559102
|
||||
-62.73255557
|
||||
0.14641171 3 -6.37894930 10.54211885 -9.51836848
|
||||
-28.32023511 22.52457092
|
||||
-16.00833223
|
||||
0.30249339 2 4.94977081 -6.27917535
|
||||
7.11991560
|
||||
0.21779864 1 -2.81483897
|
||||
#
|
||||
Fm GTH-PADE-q22 GTH-LDA-q22
|
||||
4 6 0 12
|
||||
0.44000000 2 39.92429616 -1.33980993
|
||||
4
|
||||
0.45086869 3 -2.28670647 1.99627428 0.80856198
|
||||
-1.26205286 -2.08769805
|
||||
1.65705895
|
||||
0.38013543 3 -0.21060242 3.77243604 -2.63718448
|
||||
-8.85411648 6.24071751
|
||||
-4.43531108
|
||||
0.59926169 2 0.35790400 0.40218689
|
||||
-0.45603706
|
||||
0.29484225 1 -17.87461540
|
||||
#
|
||||
Fm GTH-PADE-q40 GTH-LDA-q40
|
||||
6 12 10 12
|
||||
0.22000000 2 170.56726180 -9.24043151
|
||||
4
|
||||
0.16315902 3 -5.72742563 49.65646785 -30.71733564
|
||||
-114.06797450 79.31181959
|
||||
-62.95180520
|
||||
0.14377000 3 -4.82353993 10.48446444 -9.11812661
|
||||
-27.58567583 21.57742580
|
||||
-15.33519113
|
||||
0.29766121 2 5.39272855 -6.77491968
|
||||
7.68203684
|
||||
0.21641138 1 -2.88318828
|
||||
#
|
||||
Md GTH-PADE-q23 GTH-LDA-q23
|
||||
4 6 0 13
|
||||
0.43500000 2 38.69487281 -1.16554631
|
||||
4
|
||||
0.44853959 3 -2.03615699 1.96254623 0.93286636
|
||||
-1.01632904 -2.40865059
|
||||
1.91180714
|
||||
0.42981446 3 -0.24175435 1.87953172 -0.84089522
|
||||
-3.62385422 1.98992128
|
||||
-1.41424762
|
||||
0.58435627 2 0.38421854 0.41584344
|
||||
-0.47152214
|
||||
0.29041671 1 -18.04214205
|
||||
#
|
||||
Md GTH-PADE-q41 GTH-LDA-q41
|
||||
6 12 10 13
|
||||
0.21750000 2 171.21975470 -8.96585330
|
||||
4
|
||||
0.16277624 3 -6.93805520 50.06791998 -30.43447080
|
||||
-114.13907720 78.58146571
|
||||
-62.37210478
|
||||
0.14264709 3 -4.66017644 11.84657505 -10.64167808
|
||||
-31.73382767 25.18280659
|
||||
-17.89755442
|
||||
0.29264317 2 6.20916266 -7.78755324
|
||||
8.83025537
|
||||
0.21520316 1 -3.03041931
|
||||
#
|
||||
No GTH-PADE-q24 GTH-LDA-q24
|
||||
4 6 0 14
|
||||
0.43000000 2 37.64993707 -0.71035344
|
||||
4
|
||||
0.44606523 3 -2.12290880 1.89514994 1.18588141
|
||||
-0.51779180 -3.06193263
|
||||
2.43033368
|
||||
0.44030926 3 -0.44365586 1.70373384 -0.58231627
|
||||
-2.98535285 1.37801181
|
||||
-0.97936032
|
||||
0.58590977 2 0.29720777 0.42743294
|
||||
-0.48466340
|
||||
0.28762698 1 -18.23169072
|
||||
#
|
||||
No GTH-PADE-q42 GTH-LDA-q42
|
||||
6 12 10 14
|
||||
0.21500000 2 170.20112220 -8.36649541
|
||||
4
|
||||
0.16108022 3 -6.54768774 51.78832161 -31.74970248
|
||||
-118.49933070 81.97737930
|
||||
-65.06752763
|
||||
0.14343215 3 -3.12095351 11.22816211 -9.93301526
|
||||
-29.82229610 23.50580431
|
||||
-16.70569997
|
||||
0.28784304 2 6.66352087 -8.30436850
|
||||
9.41626879
|
||||
0.21423411 1 -3.09688705
|
||||
#
|
||||
Lr GTH-PADE-q25 GTH-LDA-q25
|
||||
4 7 0 14
|
||||
0.42500000 2 36.50044813 -0.04513472
|
||||
4
|
||||
0.43925289 3 -2.40921806 2.25255734 1.27165892
|
||||
-0.83968563 -3.28340920
|
||||
2.60612526
|
||||
0.40203493 3 -0.96542156 3.63264077 -1.29954169
|
||||
-6.46173726 3.07527694
|
||||
-2.18561566
|
||||
0.55453852 2 0.37725597 0.38451952
|
||||
-0.43600416
|
||||
0.28435978 1 -18.63735470
|
||||
#
|
||||
Lr GTH-PADE-q43 GTH-LDA-q43
|
||||
6 13 10 14
|
||||
0.21250000 2 169.88067920 -19.18433618
|
||||
4
|
||||
0.15822452 3 16.51790480 29.59009405 -23.64255937
|
||||
-76.65527284 61.04482580
|
||||
-48.45282837
|
||||
0.18971618 3 7.32522979 6.94342186 -6.20871752
|
||||
-18.55213532 14.69250728
|
||||
-10.44204297
|
||||
0.50138601 2 1.63784418 -0.09640327
|
||||
0.10931104
|
||||
0.23146733 1 -0.76015820
|
||||
#
|
||||
################################################################################
|
||||
#
|
||||
# PBE functional
|
||||
|
|
@ -2611,6 +3039,14 @@ Ne GTH-PBE-q8 GTH-PBE
|
|||
-1.07624528
|
||||
0.19547452 1 -0.23629360
|
||||
#
|
||||
Na GTH-PBE-q1
|
||||
1
|
||||
0.71392610 1 -3.15164518
|
||||
2
|
||||
0.76012915 2 1.91260929 -0.16720348
|
||||
0.21585877
|
||||
0.88846911 1 0.50929900
|
||||
#
|
||||
Na GTH-PBE-q9 GTH-PBE
|
||||
3 6
|
||||
0.23652322 2 0.29510499 -0.91388488
|
||||
|
|
@ -3637,7 +4073,105 @@ Rn GTH-PBE-q8 GTH-PBE
|
|||
-0.36108613
|
||||
0.80634271 1 0.51103874
|
||||
#
|
||||
Ac GTH-PBE-q11
|
||||
4 6 1
|
||||
0.49000000 2 50.86278137 -5.56775618
|
||||
4
|
||||
0.44384106 3 -0.55259847 0.36562397 0.25928729
|
||||
-0.05028771 -0.66947689
|
||||
0.53138081
|
||||
0.41295605 3 5.60565848 -12.44607652 6.23145651
|
||||
25.10082107 -14.74631754
|
||||
10.48028621
|
||||
0.78831284 2 0.23978903 0.59309731
|
||||
-0.67250914
|
||||
0.33073367 1 -15.95176502
|
||||
#
|
||||
Ac GTH-PBE-q29
|
||||
6 12 11
|
||||
0.24500000 2 169.29361550 -8.10434686
|
||||
4
|
||||
0.18169972 3 -5.60439736 37.18754496 -22.25653646
|
||||
-84.20917336 57.46613003
|
||||
-45.61232666
|
||||
0.18759093 3 -7.64352726 7.16510286 -4.96037917
|
||||
-16.73613886 11.73839956
|
||||
-8.34254292
|
||||
0.30637345 2 1.34627068 -1.80232651
|
||||
2.04364617
|
||||
0.22824512 1 0.31138755
|
||||
#
|
||||
Th GTH-PBE-q12
|
||||
4 6 2
|
||||
0.49000000 2 49.55786674 -4.67207708
|
||||
4
|
||||
0.47719227 3 -1.54609024 0.60552239 0.52950749
|
||||
0.07951795 -1.36718245
|
||||
1.08516743
|
||||
0.40325107 3 4.23867639 -8.43955358 4.30258971
|
||||
17.14897015 -10.18178561
|
||||
7.23624912
|
||||
0.76746894 2 0.21347167 0.59047854
|
||||
-0.66953973
|
||||
0.32932562 1 -16.52656902
|
||||
#
|
||||
Th GTH-PBE-q30
|
||||
6 12 12
|
||||
0.24500000 2 150.17650670 -10.79015291
|
||||
4
|
||||
0.18436526 3 6.60182674 24.82667391 -17.66431486
|
||||
-60.78210847 45.60906486
|
||||
-36.20107295
|
||||
0.20655405 3 2.90515075 1.68676545 -1.08697871
|
||||
-3.80546158 2.57226111
|
||||
-1.82811964
|
||||
0.55016400 2 0.70703414 -0.46593421
|
||||
0.52831973
|
||||
0.26468612 1 -0.00859379
|
||||
#
|
||||
Pa GTH-PBE-q13
|
||||
4 6 1 2
|
||||
0.48500000 2 49.77782695 -4.30053945
|
||||
4
|
||||
0.44874423 3 -2.43863000 1.74395212 0.07202510
|
||||
-2.13428368 -0.18596800
|
||||
0.14760752
|
||||
0.38796622 3 3.50631823 -8.02041241 3.95093319
|
||||
16.06758115 -9.34961439
|
||||
6.64482061
|
||||
0.72646559 2 0.37393007 0.46173976
|
||||
-0.52356367
|
||||
0.32684068 1 -16.76263558
|
||||
#
|
||||
Pa GTH-PBE-q31
|
||||
6 12 11 2
|
||||
0.24250000 2 150.19882800 -11.12938771
|
||||
4
|
||||
0.18605205 3 5.07903486 22.40141671 -15.44204321
|
||||
-54.03658977 39.87118412
|
||||
-31.64677130
|
||||
0.20027122 3 2.86840165 4.15031405 -5.05059781
|
||||
-13.31919290 11.95189583
|
||||
-8.49427586
|
||||
0.54434590 2 0.77426912 -0.49954660
|
||||
0.56643260
|
||||
0.26125191 1 -0.11570212
|
||||
#
|
||||
U GTH-PBE-q14
|
||||
4 6 1 3
|
||||
0.48000000 2 48.87354675 -4.57722931
|
||||
4
|
||||
0.51499893 3 -0.73990759 -1.07065191 1.73529671
|
||||
4.20466597 -4.48051683
|
||||
3.55629998
|
||||
0.41059364 3 3.52751886 -6.61726350 3.86441907
|
||||
14.26332017 -9.14488462
|
||||
6.49931808
|
||||
0.67842129 2 0.54138665 0.47808584
|
||||
-0.54209839
|
||||
0.32142444 1 -16.65721471
|
||||
#
|
||||
U GTH-PBE-q14_old
|
||||
4 6 1 3
|
||||
0.48000000 2 48.86182633 -4.59713581
|
||||
4
|
||||
|
|
@ -3651,6 +4185,328 @@ U GTH-PBE-q14
|
|||
-0.54631852
|
||||
0.32134043 1 -16.65115610
|
||||
#
|
||||
U GTH-PBE-q32
|
||||
6 12 11 3
|
||||
0.24000000 2 151.02187550 -12.05891406
|
||||
4
|
||||
0.18451083 3 6.45135424 21.38433629 -15.12658774
|
||||
-52.21045623 39.05668160
|
||||
-31.00027996
|
||||
0.21191696 3 3.72006430 1.75029297 -1.30654851
|
||||
-4.24617857 3.09185809
|
||||
-2.19739997
|
||||
0.52782702 2 0.96820465 -0.63182672
|
||||
0.71642416
|
||||
0.25665503 1 -0.15828618
|
||||
#
|
||||
Np GTH-PBE-q15
|
||||
4 6 1 4
|
||||
0.47500000 2 47.17711220 -4.09308134
|
||||
4
|
||||
0.48369207 3 -1.30014321 0.61954051 0.64637991
|
||||
0.25151365 -1.66894576
|
||||
1.32468463
|
||||
0.40142671 3 3.44726937 -4.41662851 2.29992159
|
||||
9.05484401 -5.44260785
|
||||
3.86809031
|
||||
0.68727669 2 0.38507600 0.54049482
|
||||
-0.61286352
|
||||
0.31619745 1 -16.93327340
|
||||
#
|
||||
Np GTH-PBE-q33
|
||||
6 12 11 4
|
||||
0.23750000 2 151.39125680 -12.82282941
|
||||
4
|
||||
0.18401127 3 7.33369457 20.33167549 -14.63754866
|
||||
-50.05605486 37.79398812
|
||||
-29.99804809
|
||||
0.21205753 3 4.39597852 1.53903746 -1.47128562
|
||||
-4.27047986 3.48169724
|
||||
-2.47446072
|
||||
0.51543337 2 1.15871234 -0.75460740
|
||||
0.85564436
|
||||
0.24971313 1 -0.21093255
|
||||
#
|
||||
Pu GTH-PBE-q16
|
||||
4 6 0 6
|
||||
0.47000000 2 47.05386065 -3.39784374
|
||||
4
|
||||
0.46598786 3 -2.27131898 1.35504929 0.56822623
|
||||
-0.82514108 -1.46715381
|
||||
1.16451723
|
||||
0.37095949 3 2.12604787 -4.53511193 2.01122399
|
||||
8.71439802 -4.75942465
|
||||
3.38254838
|
||||
0.67138733 2 0.41632791 0.42152676
|
||||
-0.47796642
|
||||
0.31645669 1 -17.04937375
|
||||
#
|
||||
Pu GTH-PBE-q34
|
||||
6 12 10 6
|
||||
0.23500000 2 151.95017040 -12.95192448
|
||||
4
|
||||
0.17966939 3 8.83843700 21.41647102 -15.79253765
|
||||
-53.33510961 40.77615688
|
||||
-32.36507116
|
||||
0.21630614 3 4.66845522 0.06752658 0.79026374
|
||||
1.23577007 -1.87010534
|
||||
1.32909380
|
||||
0.50472158 2 1.22835902 -0.79838388
|
||||
0.90528222
|
||||
0.24734238 1 -0.31410592
|
||||
#
|
||||
Am GTH-PBE-q17
|
||||
4 6 0 7
|
||||
0.46500000 2 46.44887653 -3.30689271
|
||||
4
|
||||
0.46243064 3 -2.19968854 1.43425237 0.56205899
|
||||
-0.93742284 -1.45123007
|
||||
1.15187816
|
||||
0.35059857 3 2.62463698 -5.50394626 3.23372903
|
||||
11.89602270 -7.65239956
|
||||
5.43860102
|
||||
0.65670875 2 0.41682240 0.43799579
|
||||
-0.49664054
|
||||
0.31134893 1 -17.37147973
|
||||
#
|
||||
Am GTH-PBE-q35
|
||||
6 12 10 7
|
||||
0.23250000 2 153.36102340 -13.56557120
|
||||
4
|
||||
0.18042891 3 8.20318779 20.67276239 -15.00963605
|
||||
-51.10159635 38.75471363
|
||||
-30.76060032
|
||||
0.21067831 3 4.43905307 2.72665710 -2.33718712
|
||||
-7.11728430 5.53079418
|
||||
-3.93076481
|
||||
0.49345528 2 1.37810717 -0.89158857
|
||||
1.01096641
|
||||
0.24177902 1 -0.38222766
|
||||
#
|
||||
Cm GTH-PBE-q18
|
||||
4 6 1 7
|
||||
0.46000000 2 44.45830128 -2.71887795
|
||||
4
|
||||
0.46326460 3 -2.16436562 1.49184357 0.65470856
|
||||
-0.86107822 -1.69045023
|
||||
1.34175327
|
||||
0.39503633 3 1.25462181 -0.75701346 0.41004826
|
||||
1.57837822 -0.97035129
|
||||
0.68963381
|
||||
0.66912314 2 0.21991444 0.53681111
|
||||
-0.60868658
|
||||
0.30849011 1 -17.31871635
|
||||
#
|
||||
Cm GTH-PBE-q36
|
||||
6 12 11 7
|
||||
0.23000000 2 153.86693490 -14.51781101
|
||||
4
|
||||
0.17988987 3 9.56685306 20.12883276 -15.08850068
|
||||
-50.52765955 38.95834123
|
||||
-30.92222472
|
||||
0.21586940 3 4.04269291 4.22682599 -3.87874356
|
||||
-11.45876445 9.17878255
|
||||
-6.52340952
|
||||
0.47799309 2 1.71071732 -1.11919866
|
||||
1.26905199
|
||||
0.23572580 1 -0.36643270
|
||||
#
|
||||
Bk GTH-PBE-q19
|
||||
4 6 0 9
|
||||
0.45500000 2 44.64186925 -2.69685384
|
||||
4
|
||||
0.45375340 3 -2.34328551 1.81248829 0.54181679
|
||||
-1.45864725 -1.39896494
|
||||
1.11039400
|
||||
0.32483862 3 2.58291606 -2.42067503 1.01693814
|
||||
4.55722823 -2.40651487
|
||||
1.71032290
|
||||
0.63190588 2 0.40787660 0.42192985
|
||||
-0.47842348
|
||||
0.30342938 1 -17.85867446
|
||||
#
|
||||
Bk GTH-PBE-q37
|
||||
6 12 10 9
|
||||
0.22750000 2 157.20358530 -15.01495194
|
||||
4
|
||||
0.17418124 3 10.89717621 22.11164905 -16.80972407
|
||||
-55.88703442 43.40252091
|
||||
-34.44968298
|
||||
0.21045446 3 5.12438726 2.15881019 -2.43781778
|
||||
-6.61293349 5.76892980
|
||||
-4.10000905
|
||||
0.46527745 2 1.79944113 -1.18965343
|
||||
1.34894020
|
||||
0.23449895 1 -0.44121587
|
||||
#
|
||||
Cf GTH-PBE-q20
|
||||
4 6 0 10
|
||||
0.45000000 2 42.65705689 -1.99079140
|
||||
4
|
||||
0.45169482 3 -2.49855036 2.04787296 0.58883859
|
||||
-1.68604659 -1.52037469
|
||||
1.20676000
|
||||
0.38905456 3 0.49891279 0.78623141 -0.25770714
|
||||
-1.35932463 0.60984640
|
||||
-0.43342108
|
||||
0.61157533 2 0.42969828 0.38649613
|
||||
-0.43824541
|
||||
0.30212964 1 -17.67294232
|
||||
#
|
||||
Cf GTH-PBE-q38
|
||||
6 12 10 10
|
||||
0.22500000 2 160.33879830 -16.13294644
|
||||
4
|
||||
0.17230981 3 11.50123620 21.48503767 -16.44505300
|
||||
-54.48494507 42.46094427
|
||||
-33.70232969
|
||||
0.20728053 3 5.34829494 3.44973044 -3.74760122
|
||||
-10.32096060 8.86844313
|
||||
-6.30284965
|
||||
0.45814869 2 2.00378277 -1.30119439
|
||||
1.47541575
|
||||
0.22750377 1 -0.47067063
|
||||
#
|
||||
Es GTH-PBE-q21
|
||||
4 6 0 11
|
||||
0.44500000 2 41.36910069 -1.61553886
|
||||
4
|
||||
0.44921419 3 -2.46227013 2.14705560 0.63813182
|
||||
-1.73391539 -1.64764927
|
||||
1.30778106
|
||||
0.38141624 3 0.15381370 1.99990725 -1.20441633
|
||||
-4.37149168 2.85016925
|
||||
-2.02563042
|
||||
0.60081899 2 0.42659115 0.37379402
|
||||
-0.42384258
|
||||
0.29832735 1 -17.84920902
|
||||
#
|
||||
Es GTH-PBE-q39
|
||||
6 12 10 11
|
||||
0.22250000 2 161.00235540 -16.65689444
|
||||
4
|
||||
0.16861568 3 13.86620129 22.35885774 -17.79750045
|
||||
-57.81279786 45.95294855
|
||||
-36.47402216
|
||||
0.20657960 3 5.66510506 3.88441746 -4.00029016
|
||||
-11.25597775 9.46641428
|
||||
-6.72783092
|
||||
0.44738123 2 2.26690718 -1.47855560
|
||||
1.67652446
|
||||
0.22782525 1 -0.45755416
|
||||
#
|
||||
Fm GTH-PBE-q22
|
||||
4 6 0 12
|
||||
0.44000000 2 39.77442009 -1.22954559
|
||||
4
|
||||
0.45062121 3 -2.25056366 1.91752152 0.91244626
|
||||
-0.99141569 -2.35592611
|
||||
1.86995838
|
||||
0.37569626 3 -0.12292150 3.27197765 -2.11397661
|
||||
-7.39090483 5.00258172
|
||||
-3.55536141
|
||||
0.59902206 2 0.34962852 0.41940397
|
||||
-0.47555941
|
||||
0.29487420 1 -17.88838894
|
||||
#
|
||||
Fm GTH-PBE-q40
|
||||
6 12 10 12
|
||||
0.22000000 2 163.79147600 -17.49470258
|
||||
4
|
||||
0.16722316 3 14.00235465 22.69632840 -18.01552322
|
||||
-58.60308468 46.51588094
|
||||
-36.92083590
|
||||
0.20302705 3 5.74975378 5.38216141 -5.92530072
|
||||
-16.23298131 14.02182072
|
||||
-9.96538247
|
||||
0.44045308 2 2.45856295 -1.58020240
|
||||
1.79178110
|
||||
0.22281579 1 -0.48883806
|
||||
#
|
||||
Md GTH-PBE-q23
|
||||
4 6 0 13
|
||||
0.43500000 2 38.62992726 -1.08247653
|
||||
4
|
||||
0.44976970 3 -2.00304598 1.79624795 1.05832457
|
||||
-0.59758109 -2.73258229
|
||||
2.16891995
|
||||
0.43071097 3 -0.04514858 1.16684513 -0.22635812
|
||||
-1.75748152 0.53566107
|
||||
-0.38069717
|
||||
0.58425155 2 0.37529137 0.43167387
|
||||
-0.48947216
|
||||
0.29044722 1 -18.06344708
|
||||
#
|
||||
Md GTH-PBE-q41
|
||||
6 12 10 13
|
||||
0.21750000 2 164.84178560 -17.72713303
|
||||
4
|
||||
0.16451875 3 15.18118318 24.04917018 -19.32054140
|
||||
-62.47220814 49.88542339
|
||||
-39.59532730
|
||||
0.20313527 3 5.79843419 5.63524451 -5.47750817
|
||||
-15.78692695 12.96215013
|
||||
-9.21226895
|
||||
0.42748516 2 2.72674274 -1.79169651
|
||||
2.03159289
|
||||
0.21769826 1 -0.55790731
|
||||
#
|
||||
No GTH-PBE-q24
|
||||
4 6 0 14
|
||||
0.43000000 2 37.58090142 -0.67005129
|
||||
4
|
||||
0.44556594 3 -2.06739131 1.85889273 1.22826091
|
||||
-0.40205367 -3.17135603
|
||||
2.51718581
|
||||
0.44053299 3 -0.24703264 1.14977253 -0.13673728
|
||||
-1.58807591 0.32357945
|
||||
-0.22996964
|
||||
0.58685336 2 0.28132974 0.45492737
|
||||
-0.51583915
|
||||
0.28747796 1 -18.24347081
|
||||
#
|
||||
No GTH-PBE-q42
|
||||
6 12 10 14
|
||||
0.21500000 2 164.49178550 -17.49236577
|
||||
4
|
||||
0.16501453 3 13.99527229 25.39710570 -19.88371932
|
||||
-65.12839436 51.33954253
|
||||
-40.74949858
|
||||
0.20043639 3 4.50131504 10.07888376 -9.44399224
|
||||
-27.64830288 22.34856462
|
||||
-15.88324359
|
||||
0.43403789 2 2.62261276 -1.59475356
|
||||
1.80828056
|
||||
0.21793802 1 -0.68417292
|
||||
#
|
||||
Lr GTH-PBE-q25
|
||||
4 7 0 14
|
||||
0.42500000 2 36.54066192 -0.00767878
|
||||
4
|
||||
0.43955777 3 -2.32658221 2.05020483 1.43364824
|
||||
-0.31497401 -3.70166384
|
||||
2.93810459
|
||||
0.39882431 3 -0.77935366 3.19652746 -0.87079739
|
||||
-5.23192716 2.06068274
|
||||
-1.46453817
|
||||
0.55846666 2 0.34401143 0.42048558
|
||||
-0.47678583
|
||||
0.28431075 1 -18.65156321
|
||||
#
|
||||
Lr GTH-PBE-q43
|
||||
6 13 10 14
|
||||
0.21250000 2 170.63112790 -19.14775592
|
||||
4
|
||||
0.15729110 3 16.72930484 29.90547543 -23.91335183
|
||||
-77.50287243 61.74400893
|
||||
-49.00778777
|
||||
0.18921395 3 9.61249475 0.70562193 -0.89206691
|
||||
-2.32005848 2.11101562
|
||||
-1.50031001
|
||||
0.50058902 2 1.64930176 -0.13507301
|
||||
0.15315840
|
||||
0.22891982 1 -0.78476961
|
||||
#
|
||||
################################################################################
|
||||
#
|
||||
# PBESOL functional
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue