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GTH PPs for first-row transition metals added.
svn-origin-rev: 1182
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Matthias Krack
parent
6cbb1ba85d
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1 changed files with 133 additions and 5 deletions
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@ -3,7 +3,8 @@
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# Potential data base file for Quickstep
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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, 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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#
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################################################################################
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#
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@ -119,10 +120,10 @@ Br ALL-ELECTRON ALLELECTRON ALL
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# Pseudopotential of Goedecker, Teter and Hutter
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# ----------------------------------------------
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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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# - C. Hartwigsen, S. Goedecker, J. Hutter,
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# Phys. Rev. B, 58, 3641 (1998)
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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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# - C. Hartwigsen, S. Goedecker, and J. Hutter,
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# Phys. Rev. B 58, 3641 (1998).
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#
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# GTH-potential format: (Goedecker,Teter,Hutter)
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#
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@ -318,6 +319,17 @@ K GTH-PADE GTH-LDA GTH
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0.32235865 2 5.25670239 -0.39677748
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0.93894690
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#
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Sc GTH-PADE GTH-LDA GTH
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8 12 1
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4 6 1
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0.38500000 2 7.42503638 -0.48985155
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3
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0.35970653 2 6.11958455 0.99282105
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-2.56345293
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0.24323416 2 6.37661838 2.54239924
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-6.01641469
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0.25294463 1 -8.02089177
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#
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Ti GTH-PADE GTH-LDA GTH
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8 12 2
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4 6 2
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@ -329,6 +341,84 @@ Ti GTH-PADE GTH-LDA GTH
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-6.28428053
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0.24294750 1 -9.12589591
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#
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V GTH-PADE GTH-LDA GTH
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8 12 3
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4 6 3
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0.37500000 2 4.94129058 -0.09644336
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3
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0.32665112 2 7.65939048 1.50745391
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-3.89222925
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0.24640748 2 4.25623049 2.51062024
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-5.94121187
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0.24079150 1 -8.82851757
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#
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Cr GTH-PADE GTH-LDA GTH
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7 12 5
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3 6 5
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0.37000000 2 5.11336166 -0.64681932
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3
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0.30601140 2 8.61783515 1.60252228
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-4.13769475
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0.24108964 2 3.16158759 2.12679104
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-5.03290619
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0.21957702 1 -11.15786828
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#
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Mn GTH-PADE GTH-LDA GTH
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8 12 5
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4 6 5
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0.36500000 2 6.74868332 -0.57656899
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3
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0.28075266 2 9.37953150 2.15929667
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-5.57528002
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0.25453567 2 0.37117568 1.78710271
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-4.22905690
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0.22142210 1 -12.11538453
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#
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Fe GTH-PADE GTH-LDA GTH
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8 12 6
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4 6 6
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0.36000000 2 5.39250667 -0.03006638
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3
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0.26926810 2 10.19372276 2.64717717
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-6.83498206
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0.24768564 2 0.14561261 2.21217195
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-5.23495429
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0.22302105 1 -12.02694100
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#
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Co GTH-PADE GTH-LDA GTH
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8 12 7
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4 6 7
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0.35500000 2 3.41839093 0.48207820
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3
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0.25914047 2 11.19522589 3.03867482
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-7.84582466
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0.25142451 2 -0.55146375 1.96043558
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-4.63923731
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0.22166454 1 -12.07535366
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#
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Ni GTH-PADE-q18 GTH-LDA-q18 GTH
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8 12 8
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4 6 8
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0.35000000 2 3.61031072 0.44963832
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3
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0.24510489 2 12.16113071 3.51625420
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-9.07892930
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0.23474136 2 -0.82062357 2.54774737
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-6.02907069
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0.21494950 1 -13.39506212
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#
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Ni GTH-PADE-q10 GTH-LDA-q10
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8 12 8
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2 0 8
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0.56000000 0
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3
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0.42539870 3 3.61965071 -1.19635099 0.74622158
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3.08896496 -1.92673583
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3.05859831
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0.58408076 2 1.74222007 -0.16325873
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0.38634067
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0.27811348 1 -11.60842823
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#
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Cu GTH-PADE GTH-LDA GTH
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7 12 10
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1 0 10
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@ -365,6 +455,44 @@ Br GTH-PADE GTH-LDA GTH
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-0.63220188
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0.55784727 1 0.55590294
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#
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Zr GTH-PADE GTH-LDA GTH
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10 18 12
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4 6 2
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0.47000000 2 6.34261837 -1.73217100
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3
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0.26250960 2 11.10177456 -3.71411721
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9.58980939
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0.28881376 2 3.44681955 -1.78708731
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4.22902045
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0.58825239 2 0.33463695 0.08621617
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-0.19551990
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#
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Re GTH-PADE GTH-LDA GTH
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12 24 25 14
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4 6 5 0
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0.53000000 2 5.59266028 0.94395680
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3
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0.40325199 3 2.76072043 2.47732079 0.21194880
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-6.39641476 -0.54724946
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0.86873158
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0.44095069 2 -0.90054631 1.06118049
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-2.51121137
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0.39039544 2 0.87525142 2.50135628
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-5.67254285
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#
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Pt GTH-PADE GTH-LDA GTH
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11 24 29 14
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3 6 9 0
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0.50000000 2 5.44583159 1.15638204
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3
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0.40994150 3 2.99436565 2.88489700 1.03520925
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-7.44877202 -2.67289879
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4.24309529
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0.39865199 2 -0.22518140 1.59606293
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-3.77697426
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0.36796397 2 0.63206655 2.53790667
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-5.75543134
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#
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################################################################################
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#
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# Pseudopotentials of Goedecker, Teter and Hutter (GTH)
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