/usr/share/abinit/psp/Pt-sp_r.psp8 is in abinit-data 8.0.8-4.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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4022 4023 4024 4025 4026 4027 4028 4029 4030 4031 4032 4033 4034 4035 4036 4037 4038 4039 4040 4041 4042 4043 4044 4045 4046 4047 4048 4049 4050 4051 4052 4053 4054 4055 4056 4057 4058 4059 4060 4061 4062 4063 4064 4065 4066 4067 4068 4069 4070 4071 4072 4073 4074 4075 4076 4077 4078 4079 4080 4081 4082 4083 | Pt ONCVPSP r_core= 1.41 1.46 1.41
78.0000 18.0000 160330 zatom,zion,pspd
8 11 2 4 500 0 pspcod,pspxc,lmax,lloc,mmax,r2well
4.99000000 0.15000000 0.00000000 rchrg fchrg qchrg
2 4 4 0 nproj
3 extension_switch
4 4 0 nprojso
0 2.3311889427932D+00 3.1398658013218D+01
1 0.0000000000000D+00 -2.1194362237464D-10 -2.5010860049690D-10
2 1.0000000000000D-02 -7.2716675481097D-03 8.4437875098775D-02
3 2.0000000000000D-02 -1.4509590928426D-02 1.6867360490105D-01
4 3.0000000000000D-02 -2.1679447961714D-02 2.5250546281222D-01
5 4.0000000000000D-02 -2.8745755037750D-02 3.3573255365872D-01
6 5.0000000000000D-02 -3.5671286216122D-02 4.1815521929422D-01
7 6.0000000000000D-02 -4.2416505799602D-02 4.9957543729992D-01
8 7.0000000000000D-02 -4.8939025276790D-02 5.7979721327373D-01
9 8.0000000000000D-02 -5.5193095318790D-02 6.5862696745379D-01
10 9.0000000000000D-02 -6.1129143196250D-02 7.3587391664535D-01
11 1.0000000000000D-01 -6.6693365555674D-02 8.1135045261175D-01
12 1.1000000000000D-01 -7.1827385956594D-02 8.8487251824426D-01
13 1.2000000000000D-01 -7.6467985924743D-02 9.5625998293800D-01
14 1.3000000000000D-01 -8.0546917523253D-02 1.0253370186679D+00
15 1.4000000000000D-01 -8.3990804588527D-02 1.0919324782775D+00
16 1.5000000000000D-01 -8.6721138824502D-02 1.1558802774633D+00
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404 4.0300000000000D+00 2.1927275268124D-02
405 4.0400000000000D+00 2.1558602510905D-02
406 4.0500000000000D+00 2.1196377614329D-02
407 4.0600000000000D+00 2.0840482399921D-02
408 4.0700000000000D+00 2.0490800972742D-02
409 4.0800000000000D+00 2.0147219674879D-02
410 4.0900000000000D+00 1.9809627039563D-02
411 4.1000000000000D+00 1.9477913745942D-02
412 4.1100000000000D+00 1.9151972575369D-02
413 4.1200000000000D+00 1.8831698368324D-02
414 4.1300000000000D+00 1.8516987982985D-02
415 4.1400000000000D+00 1.8207740253939D-02
416 4.1500000000000D+00 1.7903855951853D-02
417 4.1600000000000D+00 1.7605237744327D-02
418 4.1700000000000D+00 1.7311790157296D-02
419 4.1800000000000D+00 1.7023419538021D-02
420 4.1900000000000D+00 1.6740034017983D-02
421 4.2000000000000D+00 1.6461543476817D-02
422 4.2100000000000D+00 1.6187859507213D-02
423 4.2200000000000D+00 1.5918895380313D-02
424 4.2300000000000D+00 1.5654566012546D-02
425 4.2400000000000D+00 1.5394787932332D-02
426 4.2500000000000D+00 1.5139479247733D-02
427 4.2600000000000D+00 1.4888559614961D-02
428 4.2700000000000D+00 1.4641950207327D-02
429 4.2800000000000D+00 1.4399573685436D-02
430 4.2900000000000D+00 1.4161354167366D-02
431 4.3000000000000D+00 1.3927217199558D-02
432 4.3100000000000D+00 1.3697089728545D-02
433 4.3200000000000D+00 1.3470900073074D-02
434 4.3300000000000D+00 1.3248577897229D-02
435 4.3400000000000D+00 1.3030054183790D-02
436 4.3500000000000D+00 1.2815261207950D-02
437 4.3600000000000D+00 1.2604132511924D-02
438 4.3700000000000D+00 1.2396602879910D-02
439 4.3800000000000D+00 1.2192608313766D-02
440 4.3900000000000D+00 1.1992086009280D-02
441 4.4000000000000D+00 1.1794974332362D-02
442 4.4100000000000D+00 1.1601212796228D-02
443 4.4200000000000D+00 1.1410742038911D-02
444 4.4300000000000D+00 1.1223503801154D-02
445 4.4400000000000D+00 1.1039440905369D-02
446 4.4500000000000D+00 1.0858497233977D-02
447 4.4600000000000D+00 1.0680617708913D-02
448 4.4700000000000D+00 1.0505748271377D-02
449 4.4800000000000D+00 1.0333835861869D-02
450 4.4900000000000D+00 1.0164828401213D-02
451 4.5000000000000D+00 9.9986747711767D-03
452 4.5100000000000D+00 9.8353247958594D-03
453 4.5200000000000D+00 9.6747292234773D-03
454 4.5300000000000D+00 9.5168397084074D-03
455 4.5400000000000D+00 9.3616087938325D-03
456 4.5500000000000D+00 9.2089898946517D-03
457 4.5600000000000D+00 9.0589372804260D-03
458 4.5700000000000D+00 8.9114060590059D-03
459 4.5800000000000D+00 8.7663521603960D-03
460 4.5900000000000D+00 8.6237323207977D-03
461 4.6000000000000D+00 8.4835040676358D-03
462 4.6100000000000D+00 8.3456257038684D-03
463 4.6200000000000D+00 8.2100562932727D-03
464 4.6300000000000D+00 8.0767556458759D-03
465 4.6400000000000D+00 7.9456843035998D-03
466 4.6500000000000D+00 7.8168035264599D-03
467 4.6600000000000D+00 7.6900752788446D-03
468 4.6700000000000D+00 7.5654622159136D-03
469 4.6800000000000D+00 7.4429276705069D-03
470 4.6900000000000D+00 7.3224356402449D-03
471 4.7000000000000D+00 7.2039507747510D-03
472 4.7100000000000D+00 7.0874383636987D-03
473 4.7200000000000D+00 6.9728643242482D-03
474 4.7300000000000D+00 6.8601951892554D-03
475 4.7400000000000D+00 6.7493980956128D-03
476 4.7500000000000D+00 6.6404407727721D-03
477 4.7600000000000D+00 6.5332915315935D-03
478 4.7700000000000D+00 6.4279192535177D-03
479 4.7800000000000D+00 6.3242933795431D-03
480 4.7900000000000D+00 6.2223838997622D-03
481 4.8000000000000D+00 6.1221613430176D-03
482 4.8100000000000D+00 6.0235967666799D-03
483 4.8200000000000D+00 5.9266617469256D-03
484 4.8300000000000D+00 5.8313283688868D-03
485 4.8400000000000D+00 5.7375692170204D-03
486 4.8500000000000D+00 5.6453573657903D-03
487 4.8600000000000D+00 5.5546663704875D-03
488 4.8700000000000D+00 5.4654702581256D-03
489 4.8800000000000D+00 5.3777435189400D-03
490 4.8900000000000D+00 5.2914610974542D-03
491 4.9000000000000D+00 5.2065983840445D-03
492 4.9100000000000D+00 5.1231312066410D-03
493 4.9200000000000D+00 5.0410358225706D-03
494 4.9300000000000D+00 4.9602889104651D-03
495 4.9400000000000D+00 4.8808675627691D-03
496 4.9500000000000D+00 4.8027492777018D-03
497 4.9600000000000D+00 4.7259119518287D-03
498 4.9700000000000D+00 4.6503338726714D-03
499 4.9800000000000D+00 4.5759937114482D-03
500 4.9900000000000D+00 4.5028705159204D-03
<INPUT>
ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
fully-relativistic version 3.2.2 08/07/2015
While it is not required under the terms of the GNU GPL, it is
suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
in any publication utilizing these pseudopotentials.
# ATOM AND REFERENCE CONFIGURATION
# atsym z nc nv iexc psfile
Pt 78.00 10 4 4 psp8
#
# n l f energy (Ha)
# n l f l+1/2 l-1/2
1 0 2.00 -2.8780101D+03
2 0 2.00 -5.0518419D+02
2 1 6.00 -4.2056515D+02 -4.8411336D+02
3 0 2.00 -1.1865181D+02
3 1 6.00 -9.5241294D+01 -1.0921099D+02
3 2 10.00 -7.6544006D+01 -7.9554303D+01
4 0 2.00 -2.5495717D+01
4 1 6.00 -1.8166002D+01 -2.1492753D+01
4 2 10.00 -1.1000407D+01 -1.1618932D+01
4 3 14.00 -2.5120836D+00 -2.6389989D+00
5 0 2.00 -3.7329519D+00
5 1 6.00 -1.9099571D+00 -2.4583135D+00
5 2 9.00 -2.0757742D-01 -2.5637752D-01
6 0 1.00 -2.0857187D-01
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
2
#
# l, rc, ep, ncon, nbas, qcut
0 1.40 0.00 4 7 8.80
1 1.45 0.00 4 8 9.00
2 1.40 0.00 4 7 9.60
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 3 1.30 0.00
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 1.0000
1 2 2.5000
2 2 1.0000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
1 0.15 0.00
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
-14.00 12.00 0.02
#
# OUTPUT GRID
# rlmax, drl
5.00 0.01
#
# TEST CONFIGURATIONS
# ncnf
0
# nvcnf
# n l f
</INPUT>
|