New Soft-Accurate NLCC pseudopotentials
A fast and precise DFT wavelet code
NEW NLCC PBE psppar
Newly generated soft-accurate HGH pseudopotentials with non-linear core correction are available here. These pseudopotentials are not only soft in comparison to earlier HGH pseudopotentials but also accurate which has been validated through the Delta Test.
The pseudopotentials are few lines long and can copied directly from the website for input file in BigDFT. These pseudopotentials are also available in UPF format used in Quantum Espresso.
psppar.H (q1)
HGH for Hydrogren (H) in PBE ,generated by Saha,2015
1 1 20150309 zatom, zion, date (yymmdd)
10 -101130 -1 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.228727444559 2 -3.722900963668 0.657596429179 rloc nloc c1 .. cnloc
0 nsep
psppar.He (q2)
HGH for Helium (He) in PBE ,generated by Saha,2015
2 2 20150331 zatom, zion, date (yymmdd)
10 -101130 -1 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.22000000 2 -8.430798883674 1.5991192162693 rloc nloc c1 .. cnloc
0 nsep
psppar.Li (q1)
HGH for Lithium (Li) in PBE with NLCC,generated by Saha,2015
3 1 20150417 zatom, zion, date (yymmdd)
12 -101130 0 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.811627593845 2 -1.07248735835 0.201649152445 rloc nloc c1 .. cnloc
1 nsep
0.6975989912 1 1.55506211655 s-projector
0.7680116744624 0.28730453041 rcore, qcore (nlcc)
psppar.Li (q3)
HGH for Lithium (Li) in PBE,generated by Saha,2015
3 3 20150417 zatom, zion, date (yymmdd)
10 -101130 -1 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.4800 4 -12.633331 9.4431928 -1.8872548 0.096453468 rloc nloc c1 .. cnloc
0 nsep
psppar.Be (q2)
HGH for Beryllium (Be) in PBE with NLCC,generated by Saha,2015
4 2 20150507 zatom, zion, date (yymmdd)
12 -101130 0 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.71999999 2 -1.8463852202 0.260547718436 rloc nloc c1 .. cnloc
1 nsep
0.49587651444 1 3.3457892807564 s-projector
0.3239368548 0.411603529652 rcore, qcore (nlcc)
psppar.Be (q4)
HGH for Beryllium (Be) in PBE,generated by Saha,2015
4 4 20150506 zatom, zion, date (yymmdd)
10 -101130 0 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.3499999999 2 -8.30343899599 1.4531003979 rloc nloc c1 .. cnloc
1 nsep
0.27000000 2 -11.3761604114 6.431751447054 s-projector
-4.0255596282534
psppar.B (q3)
HGH for Boron (B) in PBE with NLCC,generated by Saha,2015
5 3 20150330 zatom, zion, date (yymmdd)
12 -101130 0 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.4959330986 2 -3.21499977665 0.493832340 rloc nloc c1 .. cnloc
1 nsep
0.515297008 2 6.776884155334 -1.9530162728204 s-projector
0.573090148544
0.4405899976293 0.7813258288674 rcore, qcore (nlcc)
psppar.C (q4)
HGH for Carbon (C) in PBE with NLCC,generated by Saha,2015
6 4 20150303 zatom, zion, date (yymmdd)
12 -101130 0 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.41329225352 2 -5.729305064 0.874750285642 rloc nloc c1 .. cnloc
1 nsep
0.4341053017 2 9.01955484658 -2.4185793675 s-projector
0.554729349186
0.362404633914 0.60557630341 rcore, qcore (nlcc)
psppar.N (q5)
HGH for Nitrogen (N) in PBE with NLCC,generated by Saha,2015
7 5 20150407 zatom, zion, date (yymmdd)
12 -101130 0 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.40469225352 2 -8.10098063736025 1.294191224 rloc nloc c1 .. cnloc
1 nsep
0.4256053017 2 9.2183335485526 -2.4905918767 s-projector
0.38356320566013
0.3540622374 0.380004476133 rcore, qcore (nlcc)
psppar.O (q6)
HGH for Oxygen (O) in PBE with NLCC,generated by Saha,2015
8 6 20150415 zatom, zion, date (yymmdd)
12 -101130 0 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.3454999999 2 -11.7435870154 1.90653967947 rloc nloc c1 .. cnloc
1 nsep
0.368040785471 2 10.85890680355 -2.1290113946 s-projector
-0.429767298715
0.3451737259 0.232482851618 rcore, qcore (nlcc)
psppar.F (q7)
HGH for Flourine (F) in PBE with NLCC,generated by Saha,2015
9 7 20150403 zatom, zion, date (yymmdd)
12 -101130 0 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.30270764726 2 -15.360747916 2.453840389 rloc nloc c1 .. cnloc
1 nsep
0.318976059 2 14.7072505678 -2.9854852662 s-projector
-0.412166422511
0.2629719027 0.252505313349 rcore, qcore (nlcc)
psppar.Ne (q8)
HGH for Neon (Ne) in PBE with NLCC,generated by Saha,2015
10 8 20150416 zatom, zion, date (yymmdd)
12 -101130 0 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.308091048141 2 -17.941168123 3.028481600862 rloc nloc c1 .. cnloc
1 nsep
0.318595034712 2 15.0871016106 -3.1545376573 s-projector
-0.637770639046
0.29303890142 0.3659277084 rcore, qcore (nlcc)
psppar.Mg (q2)
HGH for Magnesium (Mg) in PBE with NLCC,generated by Saha,2015
12 2 20150723 zatom, zion, date (yymmdd)
12 -101130 1 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.65406138674 2 -5.223929095 0.913704167481045 rloc nloc c1 .. cnloc
2 nsep
0.48001550334 2 6.3425876317 -2.0821428538223 s-projector
3.44562154385
0.57941606652 1 1.96775700175144 p-projector
0.00000000000000000E+00
0.4558953773 0.3487340702 rcore, qcore (nlcc)
psppar.Al (q3)
HGH for Aluminium (Al) in PBE with NLCC,generated by Saha,2015
13 3 20150723 zatom, zion, date (yymmdd)
12 -101130 1 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.60224003597 2 -5.18802089974 0.6961574711 rloc nloc c1 .. cnloc
2 nsep
0.451219678 2 6.175029169180 -1.91493592966 s-projector
3.6822889039
0.53746997212 1 2.272958057 p-projector
0.00000000000000000E+00
0.4302905414 0.3583342894 rcore, qcore (nlcc)
psppar.Si (q4)
HGH for Silicon (Si) in PBE with NLCC,generated by Saha,2015
14 4 20150720 zatom, zion, date (yymmdd)
12 -101130 1 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.55318460771 2 -3.88383097485 0.3904838172143 rloc nloc c1 .. cnloc
2 nsep
0.41164534845 2 5.4113418416 -1.6000061332 s-projector
4.01974003784
0.49248082589 1 2.4379425883056 p-projector
0.00000000000000000E+00
0.392030148664 0.35951522012 rcore, qcore (nlcc)
psppar.P (q5)
HGH for Phosphorus (P) in PBE with NLCC,generated by Saha,2015
15 5 20150725 zatom, zion, date (yymmdd)
12 -101130 1 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.47302706024 2 -5.64603301035 0.6442592294 rloc nloc c1 .. cnloc
2 nsep
0.373360419343 2 4.62035081029 -0.63842593734 s-projector
4.2189516133042
0.4278715404 1 3.53692299847105 p-projector
0.00000000000000000E+00
0.350694310582 0.5000000167351 rcore, qcore (nlcc)
psppar.Cl (q7)
HGH for Chlorine (Cl) in PBE with NLCC,generated by Saha,2015
17 7 20150729 zatom, zion, date (yymmdd)
12 -101130 1 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.432280301321 2 0.247384611942657 -0.77814227059450 rloc nloc c1 .. cnloc
2 nsep
0.33909199208549 2 6.93128057650351 -1.63356001435543 s-projector
4.6794901450494
0.39005989024802 1 3.3358407587094 p-projector
0.00000000000000000
0.3178991803942 0.7409295540652 rcore, qcore (nlcc)
psppar.K (q9)
HGH for Potassium (Cl) in PBE with NLCC,generated by Saha,2015
19 9 20150915 zatom, zion, date (yymmdd)
12 -101130 2 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.61119999999 2 18.558954633276 -2.9843725208846927 rloc nloc c1 .. cnloc
3 nsep
0.4142999999999 2 -1.5432408674450724 0.25201395431787904 s-projector
-4.1145675682599023
0.3565499999999 2 -5.6683216782054799 2.5174121941891929 p-projector
-6.6132148920134206
0.00000000000000000 0.00000000000000000
0.00000000000000000
0.3449999999999 1 -11.659202060850683 d-projector
0.00000000000000000
0.36896141087603995 0.49919632033539718 rcore, qcore (nlcc)
psppar.Ca (q10)
HGH for Calcium (Ca) in PBE with NLCC,generated by Saha,2015
20 10 20150610 zatom, zion, date (yymmdd)
12 -101130 2 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.5919999999 2 17.618945107 -2.432132707544 rloc nloc c1 .. cnloc
3 nsep
0.4129999999 2 -3.1060887 -0.25644056323 s-projector
-2.65139730314322
0.3604999999 2 -3.77293533844 0.689599958832 p-projector
-4.82046203500343
0.00000000000000000E+00 0.00000000000000000E+00
0.00000000000000000E+00
0.349999999 1 -10.9647778919 d-projector
0.00000000000000000E+00
0.3717831008 0.4680449221 rcore, qcore (nlcc)
psppar.Sc (q11)
HGH for Scandium (Sc) in PBE with NLCC,generated by Saha,2015
21 11 20150901 zatom, zion, date (yymmdd)
12 -101130 2 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.54694028362 2 9.006013845124 -0.6595379633673 rloc nloc c1 .. cnloc
3 nsep
0.4287685336472 2 -1.645162941144 1.046465375366 s-projector
-2.7303565196921
0.41183165346256 2 -5.68053088023557 1.29590126529733 p-projector
-1.12573315454448
-0.1576052024129 0.30847550455176
-0.382681552907311
0.3527556560268724 1 -7.1573080830245 d-projector
0.002080104993473242
0.38795194533398 0.45517603552985 rcore, qcore (nlcc)
psppar.Ti (q12)
HGH for Titanium (Ti) in PBE with NLCC,generated by Saha,2015
22 12 20150905 zatom, zion, date (yymmdd)
12 -101130 2 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.51194028361941 2 9.5447030280023 -0.89545449549171 rloc nloc c1 .. cnloc
3 nsep
0.3937685336471791 2 -1.2025058067602 1.43469670397324 s-projector
-3.47669531447943
0.37683165346256 2 -5.9304430228735 1.447705258480425 p-projector
-1.4279047722263
0.90975168987715 -0.368895217336572
0.020810550052882
0.3177556560269 1 -8.59110763026845 d-projector
0.00295922416501213
0.35495194533398 0.499669171447537 rcore, qcore (nlcc)
psppar.V (q13)
HGH for Vanadium (V) in PBE with NLCC,generated by Saha,2015
23 13 20150915 zatom, zion, date (yymmdd)
12 -101130 2 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.47939097685115 2 8.4098964866238 0.787330158962983 rloc nloc c1 .. cnloc
3 nsep
0.4111885570156 2 -0.890386392203003 0.049289697249447 s-projector
-1.897890220664631
0.35160114320482 2 -5.98939779021679 1.3021697926649627 p-projector
-2.1102209574539255
-0.3625495135442354 1.0655520653127926
-1.4856963409369219
0.33494010634510202 1 -8.0266417302821385 d-projector
0.0030914089039463023
0.39519726442880598 0.49895739622829999 rcore, qcore (nlcc)
psppar.Sr (q10)
HGH for Strontium (Sr) in PBE with NLCC,generated by Saha,2015
38 10 20150615 zatom, zion, date (yymmdd)
12 -101130 2 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.65120000000 2 17.9840390492 -2.608642539894 rloc nloc c1 .. cnloc
3 nsep
0.45429999999 2 -3.5347373593044 2.71195826791 s-projector
-5.455795365537
0.3965500000 2 10.10752536253 -3.4269174645038 p-projector
-3.88764905894
0.130196354793 0.082889358151
-0.0589713190463
0.3850000000 1 -7.3523938148 d-projector
0.016126521009514
0.40896141087 0.662223658632 rcore, qcore (nlcc)
psppar.Y (q11)
HGH for Yttrium (Y) in PBE with NLCC,generated by Saha,2015
39 11 20150919 zatom, zion, date (yymmdd)
12 -101130 2 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.6784825688681621 2 13.3228615981984 -1.8455727155425 rloc nloc c1 .. cnloc
3 nsep
0.5340504300132191 2 -4.0569771685358251 0.87353210769279188 s-projector
-1.7311987645616027
0.513349798676458 2 -5.09536988961823 0.90680249641935029 p-projector
-0.67110421840865853
-0.043085892571847140 0.13245352694095117
-0.13225466408843398
0.44114580181062202 1 -4.6992630588166673 d-projector
0.012032765804005053
0.48416348874152904 0.34974026636246353 rcore, qcore (nlcc)
psppar.Zr (q12)
HGH for Zirconium (Zr) in PBE with NLCC,generated by Saha,2015
40 12 20150810 zatom, zion, date (yymmdd)
12 -101130 2 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.58023377012 2 18.041218340157 -2.805598501511 rloc nloc c1 .. cnloc
3 nsep
0.42726557852151 2 -3.8319386900261 3.1864187836681 s-projector
-5.00120719730874
0.3545585293891 2 10.8113886916277 -3.6297776084643 p-projector
-3.4189297911733401
0.098885016711142512 -0.12022305815683687
0.25312495191163542
0.339874517241971 1 -7.3644680157360 d-projector
0.027084394010408630
0.36972525020987435 0.50789158136251 rcore, qcore (nlcc)
psppar.Nb (q13)
HGH for Niobium (Nb) in PBE with NLCC,generated by Saha,2015
41 13 20151204 zatom, zion, date (yymmdd)
12 -101130 2 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.61579679022 2 13.838037169243 -2.0016609628612 rloc nloc c1 .. cnloc
3 nsep
0.502783052136875 2 -2.900061983668543 0.4326566101844 s-projector
-1.48582888135167
0.4666485384327 2 -5.18626432388526 1.319131809475 p-projector
-1.00377927466955
0.072935718054738 0.27674242995746673
-0.41584791830285234
0.39958843620849 1 -5.100337223271 d-projector
0.01658628927764312
0.42811497533126 0.307327227192943 rcore, qcore (nlcc)
psppar.Mo (q14)
HGH for Molybdenum (Mo) in PBE with NLCC,generated by Saha,2015
42 14 20151209 zatom, zion, date (yymmdd)
12 -101130 2 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.5605643446972 2 16.547680226758 -2.288227341866853 rloc nloc c1 .. cnloc
3 nsep
0.4521813761096 2 -2.2095775983651 0.58224236052394 s-projector
-2.20099955154899
0.4175274841996 2 -4.83557874659931 1.08498763632474 p-projector
-1.44535026937913
-0.60917744621502 1.164783694881
-1.3406593918994
0.3732151883991 1 -5.38426478871054 d-projector
0.02136720239793
0.410572844611623 0.284684611082651 rcore, qcore (nlcc)
psppar.Tc (q15)
HGH for Technetium (Tc) in PBE with NLCC,generated by Saha,2015
43 15 20151210 zatom, zion, date (yymmdd)
12 -101130 2 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.54180280845133 2 16.943393966879 -2.21488088943 rloc nloc c1 .. cnloc
3 nsep
0.43648366936445 2 -1.4499272005948 -0.180420895438123 s-projector
-1.7836584601582
0.407668050017251 2 -5.959332468951 1.62632539802278 p-projector
-1.85359439400171
-1.53284993317163 1.884078192013
-1.90347712455631
0.36946705586482 1 -5.598086853039614 d-projector
0.02246655514472
0.362040750064298 0.099600170701335 rcore, qcore (nlcc)
psppar.Ru (q16)
HGH for Ruthenium (Ru) in PBE with NLCC,generated by Saha,2015
44 16 20151213 zatom, zion, date (yymmdd)
12 -101130 2 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.523488998114963 2 17.097812021312 -2.31321482201 rloc nloc c1 .. cnloc
3 nsep
0.420084752466025 2 -1.06708719079504 0.0740513397598 s-projector
-2.2588049727087252
0.3917930534706 2 -6.030626069773081 1.88580623488511 p-projector
-2.212331332531853
-1.40733977596523 1.96564583357682
-0.209213090074681
0.35428662284821 1 -5.83110013019382 d-projector
0.0256564235216246
0.34699534078952 0.1292338965121 rcore, qcore (nlcc)
psppar.Rh (q17)
HGH for Rhodium (Rh) in PBE with NLCC,generated by Saha,2015
45 17 20151215 zatom, zion, date (yymmdd)
12 -101130 2 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.506581478768 2 17.64742289556253 -2.34984449179321 rloc nloc c1 .. cnloc
3 nsep
0.40602935102981 2 -0.7801921679007 0.0684581106289812 s-projector
-2.506330483103
0.379667312497 2 -5.86004274829986 1.71644371119977 p-projector
-2.1883150637743
-1.10086698044473 1.69500402050254
-1.84584949598327
0.345188538977226 1 -6.0837219653467 d-projector
0.028204258205189
0.3341668424942 0.1295036479454 rcore, qcore (nlcc)
psppar.Pd (q18)
HGH for Palladium (Pd) in PBE with NLCC,generated by Saha,2015
46 18 20151217 zatom, zion, date (yymmdd)
12 -101130 2 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.4864014218922 2 18.52091413506 -2.49094604223 rloc nloc c1 .. cnloc
3 nsep
0.388716096761130 2 -0.43162777936516 0.4211606956641 s-projector
-3.0991866060069
0.3640071099543 2 -5.7404428003393 1.90163517877265 p-projector
-2.5748973522341303
-1.3719479809705 1.85671202350194
-1.9049155385078
0.3314830397886 1 -6.32798437393424 d-projector
0.032354046867180131
0.32176306116259 0.20840282872222 rcore, qcore (nlcc)
psppar.Ag (q19)
HGH for Silver (Ag) in PBE with NLCC,generated by Saha,2015
47 19 20151225 zatom, zion, date (yymmdd)
12 -101130 2 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.4786959435072 2 18.65989312101 -1.6526908042429 rloc nloc c1 .. cnloc
3 nsep
0.37907204284134 2 1.04195894036343 -1.179049067250043 s-projector
-2.20467314333653
0.359380735212558 2 -5.6821456196664 1.52728990125 p-projector
-2.649103129338902
-4.7993130882544 4.647375860236941
-4.1924861423085442
0.35017005912661 1 -6.0955530003927 d-projector
0.0286601157816584
0.338038284313861 0.4921247854663 rcore, qcore (nlcc)
psppar.Cd (q20)
HGH for Cadmium (Cd) in PBE with NLCC,generated by Saha,2015
48 20 20151226 zatom, zion, date (yymmdd)
12 -101130 2 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well
0.48127577613853 2 16.8774099009945 -1.121950841825 rloc nloc c1 .. cnloc
3 nsep
0.383994821673 2 0.05169077631961 -1.392585006449 s-projector
-1.61648552077959
0.3636397513293 2 -5.708837531785 0.4968315395441 p-projector
-1.216854266577
-3.5320975842225 4.0637275139198
-0.4146741857
0.353460817951451 1 -6.43121863834666 d-projector
0.029000598100649
0.3427528256281 0.48941709763594 rcore, qcore (nlcc)
