Newer
Older
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
<UPF version="2.0.1">
<PP_INFO>
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Origin: Abinit web site
Date: 08-Sep-2012 (PG)
Pseudopotential type: SL
Element: Ta
Functional: PBE
Suggested minimum cutoff for wavefunctions: 0. Ry
Suggested minimum cutoff for charge density: 0. Ry
The Pseudo was generated with a Non-Relativistic Calculation
L component and cutoff radius for Local Potential: 1 0.0000
Valence configuration:
nl pn l occ Rcut Rcut US E pseu
6s 6 0 2.00 0.000 0.000 0.000000
6p 6 1 0.00 0.000 0.000 0.000000
5d 5 2 3.00 0.000 0.000 0.000000
5f 5 3 0.00 0.000 0.000 0.000000
Generation configuration: not available.
Comment:
tantalum, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof (1996), l
</PP_INFO>
<!-- -->
<!-- END OF HUMAN READABLE SECTION -->
<!-- -->
<PP_HEADER generated="Generated using FHI98PP, converted with fhi2upf.x v.5.0.2"
author="unknown"
date="unknown"
comment="tantalum, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof (1996), l"
element="Ta"
pseudo_type="SL"
relativistic="no"
is_ultrasoft="F"
is_paw="F"
is_coulomb="F"
has_so="F"
has_wfc="F"
has_gipaw="F"
paw_as_gipaw="F"
core_correction="F"
functional="PBE"
z_valence="5.000000000000000E+000"
total_psenergy="0.000000000000000E+000"
wfc_cutoff="0.000000000000000E+000"
rho_cutoff="0.000000000000000E+000"
l_max="3"
l_max_rho="0"
l_local="1"
mesh_size="563"
number_of_wfc="4"
number_of_proj="3"/>
<PP_MESH dx="2.439988682353512E-002" mesh="563" xmin="-5.075173815233831E+000" rmax="7.725434332309500E+001"
zmesh="7.300000000000000E+001">
<PP_R type="real" size="563" columns="4">
8.561643835616400E-005 8.773116438356200E-005 8.989812414383600E-005 9.211860781018801E-005
9.439393742310000E-005 9.672546767745100E-005 9.911458672908401E-005 1.015627170212900E-004
1.040713161317200E-004 1.066418776401700E-004 1.092759320178800E-004 1.119750475387300E-004
1.147408312129300E-004 1.175749297438900E-004 1.204790305085700E-004 1.234548625621300E-004
1.265041976674100E-004 1.296288513498000E-004 1.328306839781400E-004 1.361116018724000E-004
1.394735584386400E-004 1.429185553320800E-004 1.464486436487800E-004 1.500659251469100E-004
1.537725534980300E-004 1.575707355694400E-004 1.614627327380000E-004 1.654508622366300E-004
1.695374985338700E-004 1.737250747476600E-004 1.780160840939300E-004 1.824130813710500E-004
1.869186844809100E-004 1.915355759875900E-004 1.962665047144900E-004 2.011142873809300E-004
2.060818102792400E-004 2.111720309931400E-004 2.163879801586700E-004 2.217327632685900E-004
2.272095625213200E-004 2.328216387156000E-004 2.385723331918800E-004 2.444650698217100E-004
2.505033570463100E-004 2.566907899653600E-004 2.630310524775000E-004 2.695279194736900E-004
2.761852590846900E-004 2.830070349840900E-004 2.899973087481900E-004 2.971602422742700E-004
3.045001002584500E-004 3.120212527348300E-004 3.197281776773800E-004 3.276254636660100E-004
3.357178126185600E-004 3.440100425902400E-004 3.525070906422200E-004 3.612140157810800E-004
3.701360019708800E-004 3.792783612195600E-004 3.886465367416800E-004 3.982461061992000E-004
4.080827850223200E-004 4.181624298123700E-004 4.284910418287400E-004 4.390747705619100E-004
4.499199173947900E-004 4.610329393544400E-004 4.724204529564900E-004 4.840892381445200E-004
4.960462423266900E-004 5.082985845121600E-004 5.208535595496100E-004 5.337186424704800E-004
5.469014929395000E-004 5.604099598151100E-004 5.742520858225400E-004 5.884361123423600E-004
6.029704843172100E-004 6.178638552798501E-004 6.331250925052600E-004 6.487632822901399E-004
6.647877353627100E-004 6.812079924261700E-004 6.980338298390901E-004 7.152752654361200E-004
7.329425644923900E-004 7.510462458353500E-004 7.695970881074800E-004 7.886061361837400E-004
8.080847077474800E-004 8.280444000288400E-004 8.484970967095500E-004 8.694549749982800E-004
8.909305128807400E-004 9.129364965488900E-004 9.354860280136500E-004 9.585925329055800E-004
9.822697684683500E-004 1.006531831749500E-003 1.031393167993700E-003 1.056868579243200E-003
1.082973233150500E-003 1.109722672009300E-003 1.137132822007900E-003 1.165220002711500E-003
1.194000936778500E-003 1.223492759916900E-003 1.253713031086900E-003 1.284679742954700E-003
1.316411332605700E-003 1.348926692521100E-003 1.382245181826300E-003 1.416386637817400E-003
1.451371387771500E-003 1.487220261049500E-003 1.523954601497400E-003 1.561596280154400E-003
1.600167708274200E-003 1.639691850668600E-003 1.680192239380100E-003 1.721692987692800E-003
1.764218804488800E-003 1.807795008959700E-003 1.852447545681000E-003 1.898203000059300E-003
1.945088614160800E-003 1.993132302930500E-003 2.042362670812900E-003 2.092809028782000E-003
2.144501411792900E-003 2.197470596664200E-003 2.251748120401800E-003 2.307366298975700E-003
2.364358246560400E-003 2.422757895250500E-003 2.482600015263200E-003 2.543920235640200E-003
2.606755065460500E-003 2.671141915577300E-003 2.737119120892100E-003 2.804725963178100E-003
2.874002694468600E-003 2.944990561022000E-003 3.017731827879300E-003 3.092269804027900E-003
3.168648868187400E-003 3.246914495231600E-003 3.327113283263800E-003 3.409292981360400E-003
3.493502518000000E-003 3.579792030194600E-003 3.668212893340400E-003 3.758817751806000E-003
3.851660550275600E-003 3.946796565867400E-003 4.044282441044300E-003 4.144176217338100E-003
4.246537369906300E-003 4.351426842943000E-003 4.458907085963700E-003 4.569042090987000E-003
4.681897430634400E-003 4.797540297171100E-003 4.916039542511200E-003 5.037465719211200E-003
5.161891122475700E-003 5.289389833200900E-003 5.420037762080900E-003 5.553912694804300E-003
5.691094338366000E-003 5.831664368523700E-003 5.975706478426200E-003 6.123306428443300E-003
6.274552097225900E-003 6.429533534027300E-003 6.588343012317800E-003 6.751075084722100E-003
6.917826639314700E-003 7.088696957305800E-003 7.263787772151200E-003 7.443203330123400E-003
7.627050452377400E-003 7.815438598551100E-003 8.008479931935300E-003 8.206289386254100E-003
8.408984734094601E-003 8.616686657026799E-003 8.829518817455299E-003 9.047607932246500E-003
9.271083848172899E-003 9.500079619222800E-003 9.734731585817599E-003 9.975179455987301E-003
1.022156638855000E-002 1.047403907834700E-002 1.073274784358300E-002 1.099784671531900E-002
1.126949352918700E-002 1.154785001935800E-002 1.183308191483700E-002 1.212535903813300E-002
1.242485540637500E-002 1.273174933491200E-002 1.304622354348500E-002 1.336846526500900E-002
1.369866635705400E-002 1.403702341607400E-002 1.438373789445100E-002 1.473901622044400E-002
1.510306992108900E-002 1.547611574813900E-002 1.585837580711900E-002 1.625007768955400E-002
1.665145460848600E-002 1.706274553731600E-002 1.748419535208800E-002 1.791605497728400E-002
1.835858153522300E-002 1.881203849914300E-002 1.927669585007200E-002 1.975283023756900E-002
2.024072514443700E-002 2.074067105550400E-002 2.125296563057500E-002 2.177791388165000E-002
2.231582835452700E-002 2.286702931488400E-002 2.343184493896200E-002 2.401061150895400E-002
2.460367361322500E-002 2.521138435147200E-002 2.583410554495300E-002 2.647220795191400E-002
2.712607148832600E-002 2.779608545408700E-002 2.848264876480300E-002 2.918617018929400E-002
2.990706859297000E-002 3.064577318721600E-002 3.140272378494000E-002 3.217837106242800E-002
3.297317682767000E-002 3.378761429531400E-002 3.462216836840800E-002 3.547733592710800E-002
3.635362612450700E-002 3.725156068978200E-002 3.817167423882000E-002 3.911451459251900E-002
4.008064310295400E-002 4.107063498759700E-002 4.208507967179100E-002 4.312458113968400E-002
4.418975829383400E-002 4.528124532369200E-002 4.639969208318700E-002 4.754576447764200E-002
4.872014486024000E-002 4.992353243828700E-002 5.115664368951300E-002 5.242021278864400E-002
5.371499204452400E-002 5.504175234802300E-002 5.640128363102000E-002 5.779439533670600E-002
5.922191690152200E-002 6.068469824899000E-002 6.218361029574000E-002 6.371954547004501E-002
6.529341824315500E-002 6.690616567376099E-002 6.855874796590300E-002 7.025214904066000E-002
7.198737712196500E-002 7.376546533687700E-002 7.558747233069800E-002 7.745448289726600E-002
7.936760862482900E-002 8.132798855786200E-002 8.333678987524100E-002 8.539520858516000E-002
8.750447023721300E-002 8.966583065207200E-002 9.188057666917900E-002 9.415002691290700E-002
9.647553257765600E-002 9.885847823232401E-002 1.013002826446600E-001 1.038023996259900E-001
1.063663188967500E-001 1.089935669735000E-001 1.116857080777400E-001 1.144443450672600E-001
1.172711203904200E-001 1.201677170640700E-001 1.231358596755500E-001 1.261773154095400E-001
1.292938951001500E-001 1.324874543091300E-001 1.357598944305600E-001 1.391131638230000E-001
1.425492589694200E-001 1.460702256659700E-001 1.496781602399200E-001 1.533752107978400E-001
1.571635785045500E-001 1.610455188936100E-001 1.650233432102900E-001 1.690994197875800E-001
1.732761754563300E-001 1.775560969901000E-001 1.819417325857600E-001 1.864356933806300E-001
1.910406550071300E-001 1.957593591858100E-001 2.005946153576900E-001 2.055493023570300E-001
2.106263701252500E-001 2.158288414673400E-001 2.211598138515900E-001 2.266224612537200E-001
2.322200360466900E-001 2.379558709370400E-001 2.438333809491800E-001 2.498560654586300E-001
2.560275102754600E-001 2.623513897792600E-001 2.688314691068100E-001 2.754716063937500E-001
2.822757550716700E-001 2.892479662219400E-001 2.963923909876200E-001 3.037132830450200E-001
3.112150011362300E-001 3.189020116643000E-001 3.267788913524000E-001 3.348503299688100E-001
3.431211331190400E-001 3.515962251070800E-001 3.602806518672200E-001 3.691795839683400E-001
3.782983196923600E-001 3.876422881887600E-001 3.972170527070300E-001 4.070283139088900E-001
4.170819132624400E-001 4.273838365200200E-001 4.379402172820700E-001 4.487573406489300E-001
4.598416469629600E-001 4.711997356429500E-001 4.828383691133300E-001 4.947644768304300E-001
5.069851594081400E-001 5.195076928455200E-001 5.323395328588000E-001 5.454883193204100E-001
5.589618808076300E-001 5.727682392635800E-001 5.869156147733900E-001 6.014124304582900E-001
6.162673174906100E-001 6.314891202326300E-001 6.470869015023700E-001 6.630699479694800E-001
6.794477756843300E-001 6.962301357437300E-001 7.134270200966000E-001 7.310486674929900E-001
7.491055695800700E-001 7.676084771486900E-001 7.865684065342700E-001 8.059966461756600E-001
8.259047633362000E-001 8.463046109905999E-001 8.672083348820701E-001 8.886283807536600E-001
9.105775017582700E-001 9.330687660517000E-001 9.561155645731800E-001 9.797316190181400E-001
1.003930990007900E+000 1.028728085461100E+000 1.054137669172000E+000 1.080174869600500E+000
1.106855188879700E+000 1.134194512045000E+000 1.162209116492500E+000 1.190915681669900E+000
1.220331299007100E+000 1.250473482092600E+000 1.281360177100300E+000 1.313009773474600E+000
1.345441114879500E+000 1.378673510417000E+000 1.412726746124300E+000 1.447621096753600E+000
1.483377337843400E+000 1.520016758088100E+000 1.557561172012900E+000 1.596032932961600E+000
1.635454946405700E+000 1.675850683582000E+000 1.717244195466400E+000 1.759660127094500E+000
1.803123732233700E+000 1.847660888419900E+000 1.893298112363800E+000 1.940062575739200E+000
1.987982121360000E+000 2.037085279757600E+000 2.087401286167600E+000 2.138960097935900E+000
2.191792412354900E+000 2.245929684940100E+000 2.301404148158100E+000 2.358248830617600E+000
2.416497576733900E+000 2.476185066879200E+000 2.537346838031100E+000 2.600019304930500E+000
2.664239781762300E+000 2.730046504371800E+000 2.797478653029800E+000 2.866576375759600E+000
2.937380812240900E+000 3.009934118303200E+000 3.084279491025300E+000 3.160461194453700E+000
3.238524585956700E+000 3.318516143229800E+000 3.400483491967600E+000 3.484475434219200E+000
3.570541977444400E+000 3.658734364287300E+000 3.749105103085100E+000 3.841707999131300E+000
3.936598186709900E+000 4.033832161921600E+000 4.133467816321100E+000 4.235564471384200E+000
4.340182913827400E+000 4.447385431798900E+000 4.557235851964400E+000 4.669799577507900E+000
4.785143627072300E+000 4.903336674661000E+000 5.024449090525200E+000 5.148552983061100E+000
5.275722241742700E+000 5.406032581113800E+000 5.539561585867300E+000 5.676388757038200E+000
5.816595559337100E+000 5.960265469652700E+000 6.107484026753100E+000 6.258338882213900E+000
6.412919852604600E+000 6.571318972963900E+000 6.733630551596100E+000 6.899951226220600E+000
7.070380021508200E+000 7.245018408039500E+000 7.423970362718000E+000 7.607342430677200E+000
7.795243788714900E+000 7.987786310296200E+000 8.185084632160500E+000 8.387256222574800E+000
8.594421451272400E+000 8.806703661118901E+000 9.024229241548500E+000 9.247127703814700E+000
9.475531758099001E+000 9.709577392524000E+000 9.949403954119299E+000 1.019515423178600E+001
1.044697454131100E+001 1.070501481248200E+001 1.096942867835000E+001 1.124037356670500E+001
1.151801079380300E+001 1.180250566041000E+001 1.209402755022200E+001 1.239275003071200E+001
1.269885095647100E+001 1.301251257509600E+001 1.333392163570100E+001 1.366326950010200E+001
1.400075225675500E+001 1.434657083749700E+001 1.470093113718300E+001 1.506404413627100E+001
1.543612602643700E+001 1.581739833929000E+001 1.620808807827100E+001 1.660842785380400E+001
1.701865602179300E+001 1.743901682553100E+001 1.786976054112200E+001 1.831114362648800E+001
1.876342887406200E+001 1.922688556725100E+001 1.970178964076200E+001 2.018842384488900E+001
2.068707791385800E+001 2.119804873833000E+001 2.172164054216700E+001 2.225816506355800E+001
2.280794174062800E+001 2.337129790162200E+001 2.394856895979200E+001 2.454009861309900E+001
2.514623904884200E+001 2.576735115334900E+001 2.640380472683600E+001 2.705597870358900E+001
2.772426137756800E+001 2.840905063359400E+001 2.911075418424400E+001 2.982978981259400E+001
3.056658562096500E+001 3.132158028580300E+001 3.209522331886300E+001 3.288797533483800E+001
3.370030832560900E+001 3.453270594125200E+001 3.538566377800000E+001 3.625968967331700E+001
3.715530400824800E+001 3.807304001725200E+001 3.901344410567800E+001 3.997707617508800E+001
4.096450995661300E+001 4.197633335254100E+001 4.301314878634900E+001 4.407557356137200E+001
4.516424022833800E+001 4.627979696197700E+001 4.742290794693800E+001 4.859425377322800E+001
4.979453184142600E+001 5.102445677791000E+001 5.228476086032400E+001 5.357619445357400E+001
5.489952645657700E+001 5.625554476005500E+001 5.764505671562800E+001 5.906888961650400E+001
6.052789119003200E+001 6.202293010242500E+001 6.355489647595500E+001 6.512470241891100E+001
6.673328256865901E+001 6.838159464810400E+001 7.007062003591300E+001 7.180136435080000E+001
7.357485805026400E+001 7.539215704410600E+001 7.725434332309500E+001
</PP_R>
<PP_RAB type="real" size="563" columns="4">
Loading full blame...