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Fixes for PSP parser (#83)

* Stabilise and comment PSP parser
* Add remaining LDA and PBE psps
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mfherbst committed Dec 8, 2019
1 parent a012c51 commit b86071583eb4a8d62be2880d8d9374e9ea3c1907
@@ -1,11 +1,15 @@
#!/bin/bash

ELEMENTS=(
H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co
Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb
Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn Fr Ra Ac
Rf Db Sg Bh Hs Mt Ds Rg Cn Uut Fl Uup Lv Uus Uuo Ce Pr Nd Pm Sm Eu Gd
Tb Dy Ho Er Tm Yb Lu Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr
H He
Li Be B C N O F Ne
Na Mg Al Si P S Cl Ar
K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr
Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe
Cs Ba Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn
Fr Ra Rf Db Sg Bh Hs Mt Ds Rg Cn Uut Fl Uup Lv Uus Uuo
La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu
Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr
)

URL="https://www.cp2k.org/static/potentials/cp2k/"
@@ -0,0 +1,7 @@
Ar GTH-PADE-q8 GTH-LDA-q8
2 6
0.40000000 1 -7.10000000
2
0.31738081 2 10.24948699 -2.16984522
5.60251627
0.35161921 1 4.97880101
@@ -0,0 +1,10 @@
Bi GTH-PADE-q5 GTH-LDA-q5
2 3
0.60500000 1 6.67943714
3
0.67885795 3 1.37763378 0.19895396 -0.11491910
-0.51369691 0.29671983
-0.47102813
0.79867267 2 0.65557809 0.17026993
-0.40293219
0.93468255 1 0.37847579
@@ -0,0 +1,10 @@
Co GTH-PADE-q9 GTH-LDA-q9
2 0 7
0.58000000 0
3
0.44045735 3 3.33497825 -1.11276628 0.75413362
2.87315017 -1.94716465
3.09102805
0.61004847 2 1.63400481 -0.15047260
0.35608316
0.29166058 1 -10.35880017
@@ -0,0 +1,10 @@
Eu GTH-PADE-q17 GTH-LDA-q17
4 6 0 7
0.52041668 2 17.37351625 -0.64846778
4
0.46904261 2 1.76363790 1.12972280
-2.91693172
0.44590722 2 0.51804594 0.90228057
-2.13518554
0.49003840 1 -0.42611996
0.27840129 1 -20.94652763
@@ -0,0 +1,10 @@
Hg GTH-PADE-q12 GTH-LDA-q12
2 0 10
0.57000000 1 2.13457183
3
0.52180188 2 3.29392021 -1.80519780
4.66100069
0.62164790 2 2.10096040 -0.71415047
1.68998846
0.40189401 2 -1.66988578 1.09060737
-2.47326503
@@ -0,0 +1,11 @@
Ir GTH-PADE-q17 GTH-LDA-q17
4 6 7
0.51000000 2 4.90450946 1.31378645
3
0.40446887 3 3.24327835 2.83328456 0.72142882
-7.31550927 -1.86272120
2.95697824
0.41142571 2 -0.38057445 1.48088044
-3.50440273
0.37642813 2 0.75431547 2.59088743
-5.87558042
No changes.
@@ -0,0 +1,10 @@
Rb GTH-PADE-q1 GTH-LDA-q1
1
1.09620685 2 0.84733274 -0.74812032
3
0.95569909 3 0.88746022 -0.34976454 -0.00164684
0.90308815 0.00425212
-0.00675003
1.15668058 2 0.46173448 -0.14203355
0.33611273
0.66432256 1 -1.36293829
@@ -0,0 +1,7 @@
S GTH-PADE-q6 GTH-LDA-q6
2 4
0.42000000 1 -6.55449184
2
0.36175665 2 7.90530250 -1.73188130
4.47169830
0.40528502 1 3.86657900
@@ -0,0 +1,9 @@
Sr GTH-PADE-q10 GTH-LDA-q10
4 6
0.48000000 2 5.57145509 -1.07996304
3
0.27544056 2 9.99513531 -3.61608019
9.33667892
0.30224313 2 3.16912572 -1.71111259
4.04923144
0.50204544 1 0.43872821
@@ -0,0 +1,10 @@
Tc GTH-PADE-q7 GTH-LDA-q7
1 0 6
0.67300000 1 13.31538067
3
0.67761188 2 0.81921767 -0.13495786
0.34845968
0.78427538 2 0.02867266 -0.27820911
0.65836292
0.51988975 2 -5.98422427 -0.31829379
0.72182246
@@ -0,0 +1,10 @@
Tm GTH-PADE-q23 GTH-LDA-q23
4 6 0 13
0.50291669 2 17.24729254 -1.62769708
4
0.41337286 2 1.94719583 1.59627195
-4.12155644
0.40992301 2 -0.09449281 0.93984837
-2.22408718
0.39287009 1 -1.35330770
0.24391696 1 -28.10415875
@@ -0,0 +1,11 @@
W GTH-PADE-q14 GTH-LDA-q14
4 6 4
0.54000000 2 4.80025094 0.90154434
3
0.41856963 3 2.69220433 2.33255747 0.29723855
-6.02263750 -0.76746663
1.21831550
0.44955492 2 -0.70208426 1.03602407
-2.45168043
0.39960167 2 1.17743638 2.44891670
-5.55362106
@@ -0,0 +1,10 @@
Zn GTH-PADE-q12 GTH-LDA-q12
2 0 10
0.51000000 0
3
0.40086620 3 4.27870973 -1.40486350 0.69522313
3.62734196 -1.79505840
2.84956686
0.53961806 2 2.02388400 -0.18244417
0.43174171
0.25215059 1 -14.33836841
@@ -0,0 +1,10 @@
Ag GTH-PBE-q19
3 6 10
0.40000000 2 24.53317558 -4.21395181
3
0.31760029 2 0.62551338 4.28490995
-5.53179495
0.41962178 2 -0.19050165 -0.61441835
0.72698960
0.45640092 2 1.75125916 -3.09368795
3.50791241
@@ -0,0 +1,10 @@
Ba GTH-PBE-q10
4 6
0.54000000 2 24.52678070 -2.46867001
4
0.49206839 2 0.09515093 1.16931840
-1.50958357
0.39148930 2 0.80018261 -1.61683907
1.91306979
0.67217348 1 0.38853100
0.30049773 1 -19.65379452
@@ -0,0 +1,10 @@
Bi GTH-PBE-q5
2 3
0.60500000 1 7.94575692
3
0.58223216 3 0.64373527 2.24761617 -1.44060063
-5.24479711 3.71961484
-2.95235275
0.76639400 2 0.21253292 0.37983417
-0.44942585
0.96565479 1 0.34729822
@@ -0,0 +1,9 @@
Ca GTH-PBE-q10
4 6
0.39000000 2 -4.16707222 -1.58379781
3
0.28935572 2 20.53187635 -7.12978578
9.20451387
0.32788206 2 5.80560513 -0.42875336
0.50730782
0.67961713 1 0.05806826
@@ -0,0 +1,10 @@
Eu GTH-PBE-q17
4 6 0 7
0.52072219 2 17.93467530 -0.57606530
4
0.46955990 2 -2.07710390 3.25447577
-4.20151015
0.46644592 2 -2.34175427 2.29907112
-2.72029763
0.47357383 1 -0.59831876
0.27831058 1 -21.30605878
@@ -0,0 +1,10 @@
Ge GTH-PBE-q4
2 2
0.54000000 0
3
0.42186518 3 7.51024121 -0.58810836 -1.44797580
-1.59588819 3.73865744
-2.96746735
0.56752887 2 0.91385969 0.54687534
-0.64707163
0.81391394 1 0.19717731
@@ -0,0 +1,10 @@
Hg GTH-PBE-q12
2 0 10
0.57000000 1 8.46784734
3
0.52978669 2 7.37124306 -2.96994403
3.83418126
0.63516596 2 3.55116141 -1.72290935
2.03857383
0.40798543 2 -8.61398015 5.00756120
-5.67804069
@@ -0,0 +1,8 @@
K GTH-PBE-q9
3 6
0.40000000 2 -3.36355184 -1.08652975
2
0.30531772 2 17.85062321 -5.62264870
7.25880826
0.31648432 2 7.33378021 -2.46094505
2.91182945
@@ -0,0 +1,6 @@
Mg GTH-PBE-q10
4 6
0.19275787 2 -20.57539077 3.04016732
2
0.14140682 1 41.04729209
0.10293187 1 -9.98562566
@@ -0,0 +1,9 @@
Mn GTH-PBE-q15
4 6 5
0.36500000 2 6.09304649 -0.44646948
3
0.29568592 2 1.88711984 6.35683658
-8.20664074
0.24561261 2 -6.57002452 7.98335983
-9.44603874
0.22252279 1 -11.61205092
@@ -0,0 +1,10 @@
Mo GTH-PBE-q14
3 6 5
0.43000000 2 28.60936832 -4.72180336
3
0.34521579 2 0.14630305 2.76200500
-3.56573312
0.41688762 2 -0.19078495 -0.72874402
0.86226156
0.42050785 2 1.21681419 -2.68646267
3.04616234
@@ -0,0 +1,6 @@
Na GTH-PBE-q9
3 6
0.23652322 2 0.29510499 -0.91388488
2
0.14356046 1 34.60149228
0.12993224 1 -14.27746168
@@ -0,0 +1,9 @@
Ni GTH-PBE-q18
4 6 8
0.35000000 2 2.10216598 0.64848387
3
0.26129530 2 0.62265847 9.97022667
-12.87150729
0.22425346 2 -11.14270822 12.42956644
-14.70686134
0.21534825 1 -12.62814550
@@ -0,0 +1,10 @@
Re GTH-PBE-q7
2 0 5
0.69300000 1 11.96194160
3
0.46331539 2 6.08700876 -2.19137969
2.82905901
0.70964824 2 1.81506156 -2.35412193
2.78543463
0.47606454 2 -12.39371002 8.00629664
-9.07828707
@@ -0,0 +1,10 @@
Sb GTH-PBE-q5
2 3
0.59000000 1 7.92852084
3
0.55613636 3 1.43047790 1.26142599 -0.92323353
-3.13013340 2.38377872
-1.89206570
0.62275507 2 0.56147233 0.30484522
-0.36069773
0.88948576 1 0.27086864
@@ -0,0 +1,9 @@
Sc GTH-PBE-q11
4 6 1
0.38500000 2 8.21490030 -0.55705910
3
0.36361108 2 2.64653339 3.02108393
-3.90020259
0.24389778 2 -2.63482265 7.99213715
-9.45642421
0.25320575 1 -8.16594769
@@ -0,0 +1,10 @@
Ta GTH-PBE-q5
2 0 3
0.74400000 1 9.83934257
3
0.45239666 2 6.12338066 -2.16890335
2.80004218
0.75164390 2 1.64970103 -2.51481038
2.97556377
0.50114181 2 -12.42334477 9.01473381
-10.22174735
@@ -0,0 +1,10 @@
Tc GTH-PBE-q15
3 6 6
0.43000000 2 27.30199947 -4.64715709
3
0.34617499 2 -0.37921852 3.34056578
-4.31265188
0.42346840 2 -0.24151639 -0.82215042
0.97278149
0.43186468 2 1.21878473 -2.67400954
3.03204182
@@ -0,0 +1,10 @@
Te GTH-PBE-q6
2 4
0.57500000 1 8.71364868
3
0.57492240 3 1.40181273 0.97877992 -0.48630602
-2.05457624 1.25563675
-0.99663078
0.58989076 2 0.76478865 0.32398623
-0.38334568
0.81338925 1 0.34485820
@@ -0,0 +1,9 @@
V GTH-PBE-q13
4 6 3
0.37500000 2 7.47470354 -0.37026363
3
0.32779544 2 1.94087762 4.72568824
-6.10083728
0.24476590 2 -5.97816705 9.35863915
-11.07329118
0.24173879 1 -9.49989110

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