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
<PP_INFO>
Generated using Vanderbilt code, version 7 3 4
Author: Bernd Meyer Generation date: 11 2 2003
Automatically converted from original format
0 The Pseudo was generated with a Non-Relativistic Calculation
1.00000000000E+00 Local Potential cutoff radius
nl pn l occ Rcut Rcut US E pseu
2S 2 0 2.00 10.00000000000 1.10000000000 -1.00978244769
2P 2 1 2.00 10.00000000000 1.10000000000 -0.38870429969
</PP_INFO>
<PP_HEADER>
0 Version Number
C Element
US Ultrasoft pseudopotential
F Nonlinear Core Correction
SLA PW PBE PBE PBE Exchange-Correlation functional
4.00000000000 Z valence
-10.72515811861 Total energy
25.000000 100.0000000 Suggested cutoff for wfc and rho
1 Max angular momentum component
721 Number of points in mesh
2 4 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
2S 0 2.00
2P 1 2.00
</PP_HEADER>
<PP_MESH>
<PP_R>
0.00000000000E+00 7.06180151333E-06 1.42443146680E-05 2.15496028610E-05
2.89797647603E-05 3.65369349077E-05 4.42232843318E-05 5.20410211722E-05
5.99923913133E-05 6.80796790299E-05 7.63052076433E-05 8.46713401887E-05
9.31804800941E-05 1.01835071871E-04 1.10637601815E-04 1.19590598724E-04
1.28696634621E-04 1.37958325492E-04 1.47378332043E-04 1.56959360459E-04
1.66704163185E-04 1.76615539714E-04 1.86696337391E-04 1.96949452236E-04
2.07377829770E-04 2.17984465864E-04 2.28772407599E-04 2.39744754143E-04
2.50904657637E-04 2.62255324107E-04 2.73800014379E-04 2.85542045019E-04
2.97484789285E-04 3.09631678098E-04 3.21986201022E-04 3.34551907273E-04
3.47332406736E-04 3.60331371001E-04 3.73552534418E-04 3.86999695173E-04
4.00676716373E-04 4.14587527163E-04 4.28736123849E-04 4.43126571050E-04
4.57763002861E-04 4.72649624048E-04 4.87790711249E-04 5.03190614203E-04
5.18853757007E-04 5.34784639377E-04 5.50987837948E-04 5.67468007585E-04
5.84229882722E-04 6.01278278721E-04 6.18618093257E-04 6.36254307723E-04
6.54191988661E-04 6.72436289222E-04 6.90992450638E-04 7.09865803737E-04
7.29061770466E-04 7.48585865457E-04 7.68443697604E-04 7.88640971677E-04
8.09183489964E-04 8.30077153930E-04 8.51327965923E-04 8.72942030889E-04
8.94925558131E-04 9.17284863090E-04 9.40026369163E-04 9.63156609543E-04
9.86682229102E-04 1.01060998630E-03 1.03494675510E-03 1.05969952701E-03
1.08487541301E-03 1.11048164564E-03 1.13652558108E-03 1.16301470125E-03
1.18995661596E-03 1.21735906511E-03 1.24522992088E-03 1.27357719003E-03
1.30240901618E-03 1.33173368217E-03 1.36155961239E-03 1.39189537527E-03
1.42274968567E-03 1.45413140745E-03 1.48604955597E-03 1.51851330069E-03
1.55153196782E-03 1.58511504299E-03 1.61927217395E-03 1.65401317340E-03
1.68934802175E-03 1.72528687002E-03 1.76184004274E-03 1.79901804094E-03
1.83683154513E-03 1.87529141840E-03 1.91440870953E-03 1.95419465616E-03
1.99466068802E-03 2.03581843021E-03 2.07767970658E-03 2.12025654304E-03
2.16356117109E-03 2.20760603133E-03 2.25240377699E-03 2.29796727758E-03
2.34430962263E-03 2.39144412539E-03 2.43938432670E-03 2.48814399884E-03
2.53773714952E-03 2.58817802591E-03 2.63948111868E-03 2.69166116622E-03
2.74473315885E-03 2.79871234313E-03 2.85361422623E-03 2.90945458039E-03
2.96624944748E-03 3.02401514356E-03 3.08276826360E-03 3.14252568623E-03
3.20330457859E-03 3.26512240130E-03 3.32799691342E-03 3.39194617757E-03
3.45698856514E-03 3.52314276156E-03 3.59042777163E-03 3.65886292505E-03
3.72846788191E-03 3.79926263836E-03 3.87126753238E-03 3.94450324956E-03
4.01899082913E-03 4.09475166991E-03 4.17180753653E-03 4.25018056564E-03
4.32989327232E-03 4.41096855646E-03 4.49342970944E-03 4.57730042075E-03
4.66260478481E-03 4.74936730793E-03 4.83761291529E-03 4.92736695815E-03
5.01865522111E-03 5.11150392953E-03 5.20593975703E-03 5.30198983321E-03
5.39968175139E-03 5.49904357658E-03 5.60010385349E-03 5.70289161480E-03
5.80743638944E-03 5.91376821109E-03 6.02191762684E-03 6.13191570591E-03
6.24379404863E-03 6.35758479548E-03 6.47332063634E-03 6.59103481988E-03
6.71076116310E-03 6.83253406107E-03 6.95638849678E-03 7.08236005122E-03
7.21048491357E-03 7.34079989163E-03 7.47334242237E-03 7.60815058269E-03
7.74526310038E-03 7.88471936520E-03 8.02655944024E-03 8.17082407341E-03
8.31755470914E-03 8.46679350032E-03 8.61858332035E-03 8.77296777551E-03
8.92999121747E-03 9.08969875603E-03 9.25213627207E-03 9.41735043075E-03
9.58538869490E-03 9.75629933865E-03 9.93013146133E-03 1.01069350016E-02
1.02867607515E-02 1.04696603718E-02 1.06556864057E-02 1.08448922951E-02
1.10373323951E-02 1.12330619901E-02 1.14321373093E-02 1.16346155433E-02
1.18405548601E-02 1.20500144221E-02 1.22630544030E-02 1.24797360050E-02
1.27001214767E-02 1.29242741304E-02 1.31522583609E-02 1.33841396636E-02
1.36199846535E-02 1.38598610845E-02 1.41038378682E-02 1.43519850946E-02
1.46043740515E-02 1.48610772453E-02 1.51221684220E-02 1.53877225880E-02
1.56578160319E-02 1.59325263462E-02 1.62119324499E-02 1.64961146111E-02
1.67851544697E-02 1.70791350612E-02 1.73781408408E-02 1.76822577068E-02
1.79915730262E-02 1.83061756593E-02 1.86261559854E-02 1.89516059285E-02
1.92826189843E-02 1.96192902462E-02 1.99617164336E-02 2.03099959187E-02
2.06642287555E-02 2.10245167083E-02 2.13909632809E-02 2.17636737461E-02
2.21427551767E-02 2.25283164752E-02 2.29204684060E-02 2.33193236268E-02
2.37249967210E-02 2.41376042305E-02 2.45572646896E-02 2.49840986585E-02
2.54182287584E-02 2.58597797065E-02 2.63088783519E-02 2.67656537118E-02
2.72302370090E-02 2.77027617093E-02 2.81833635599E-02 2.86721806284E-02
2.91693533424E-02 2.96750245302E-02 3.01893394612E-02 3.07124458881E-02
3.12444940894E-02 3.17856369121E-02 3.23360298162E-02 3.28958309188E-02
3.34652010400E-02 3.40443037488E-02 3.46333054102E-02 3.52323752330E-02
3.58416853183E-02 3.64614107092E-02 3.70917294408E-02 3.77328225914E-02
3.83848743346E-02 3.90480719925E-02 3.97226060887E-02 4.04086704038E-02
4.11064620310E-02 4.18161814322E-02 4.25380324961E-02 4.32722225965E-02
4.40189626520E-02 4.47784671866E-02 4.55509543912E-02 4.63366461865E-02
4.71357682865E-02 4.79485502636E-02 4.87752256142E-02 4.96160318262E-02
5.04712104470E-02 5.13410071528E-02 5.22256718194E-02 5.31254585938E-02
5.40406259673E-02 5.49714368499E-02 5.59181586455E-02 5.68810633289E-02
5.78604275241E-02 5.88565325833E-02 5.98696646684E-02 6.09001148325E-02
6.19481791040E-02 6.30141585716E-02 6.40983594705E-02 6.52010932706E-02
6.63226767660E-02 6.74634321660E-02 6.86236871875E-02 6.98037751494E-02
7.10040350680E-02 7.22248117548E-02 7.34664559153E-02 7.47293242499E-02
7.60137795562E-02 7.73201908334E-02 7.86489333881E-02 8.00003889424E-02
8.13749457432E-02 8.27729986742E-02 8.41949493690E-02 8.56412063263E-02
8.71121850280E-02 8.86083080576E-02 9.01300052224E-02 9.16777136765E-02
9.32518780467E-02 9.48529505598E-02 9.64813911731E-02 9.81376677059E-02
9.98222559746E-02 1.01535639929E-01 1.03278311790E-01 1.05050772195E-01
1.06853530337E-01 1.08687104114E-01 1.10552020275E-01 1.12448814575E-01
1.14378031927E-01 1.16340226556E-01 1.18335962165E-01 1.20365812088E-01
1.22430359463E-01 1.24530197394E-01 1.26665929124E-01 1.28838168207E-01
1.31047538686E-01 1.33294675270E-01 1.35580223517E-01 1.37904840022E-01
1.40269192602E-01 1.42673960489E-01 1.45119834528E-01 1.47607517369E-01
1.50137723677E-01 1.52711180331E-01 1.55328626634E-01 1.57990814529E-01
1.60698508811E-01 1.63452487348E-01 1.66253541304E-01 1.69102475368E-01
1.72000107985E-01 1.74947271586E-01 1.77944812837E-01 1.80993592872E-01
1.84094487546E-01 1.87248387687E-01 1.90456199350E-01 1.93718844076E-01
1.97037259161E-01 2.00412397920E-01 2.03845229965E-01 2.07336741484E-01
2.10887935519E-01 2.14499832260E-01 2.18173469335E-01 2.21909902109E-01
2.25710203987E-01 2.29575466721E-01 2.33506800728E-01 2.37505335403E-01
2.41572219447E-01 2.45708621199E-01 2.49915728965E-01 2.54194751368E-01
2.58546917686E-01 2.62973478214E-01 2.67475704616E-01 2.72054890295E-01
2.76712350763E-01 2.81449424017E-01 2.86267470928E-01 2.91167875626E-01
2.96152045904E-01 3.01221413616E-01 3.06377435095E-01 3.11621591564E-01
3.16955389570E-01 3.22380361409E-01 3.27898065571E-01 3.33510087184E-01
3.39218038475E-01 3.45023559227E-01 3.50928317254E-01 3.56934008879E-01
3.63042359420E-01 3.69255123689E-01 3.75574086492E-01 3.82001063146E-01
3.88537899996E-01 3.95186474950E-01 4.01948698013E-01 4.08826511842E-01
4.15821892299E-01 4.22936849023E-01 4.30173426002E-01 4.37533702165E-01
4.45019791977E-01 4.52633846047E-01 4.60378051745E-01 4.68254633831E-01
4.76265855095E-01 4.84414017007E-01 4.92701460374E-01 5.01130566020E-01
5.09703755463E-01 5.18423491615E-01 5.27292279486E-01 5.36312666909E-01
5.45487245267E-01 5.54818650237E-01 5.64309562551E-01 5.73962708767E-01
5.83780862044E-01 5.93766842950E-01 6.03923520263E-01 6.14253811799E-01
6.24760685253E-01 6.35447159044E-01 6.46316303191E-01 6.57371240187E-01
6.68615145904E-01 6.80051250496E-01 6.91682839336E-01 7.03513253954E-01
7.15545892999E-01 7.27784213216E-01 7.40231730437E-01 7.52892020593E-01
7.65768720740E-01 7.78865530106E-01 7.92186211149E-01 8.05734590644E-01
8.19514560779E-01 8.33530080271E-01 8.47785175509E-01 8.62283941705E-01
8.77030544075E-01 8.92029219032E-01 9.07284275405E-01 9.22800095676E-01
9.38581137241E-01 9.54631933687E-01 9.70957096097E-01 9.87561314376E-01
1.00444935859E+00 1.02162608036E+00 1.03909641421E+00 1.05686537903E+00
1.07493807951E+00 1.09331970758E+00 1.11201554394E+00 1.13103095952E+00
1.15037141709E+00 1.17004247279E+00 1.19004977774E+00 1.21039907964E+00
1.23109622446E+00 1.25214715808E+00 1.27355792804E+00 1.29533468523E+00
1.31748368568E+00 1.34001129239E+00 1.36292397710E+00 1.38622832218E+00
1.40993102251E+00 1.43403888742E+00 1.45855884264E+00 1.48349793227E+00
1.50886332083E+00 1.53466229531E+00 1.56090226726E+00 1.58759077490E+00
1.61473548534E+00 1.64234419671E+00 1.67042484048E+00 1.69898548366E+00
1.72803433118E+00 1.75757972820E+00 1.78763016256E+00 1.81819426715E+00
1.84928082245E+00 1.88089875903E+00 1.91305716011E+00 1.94576526417E+00
1.97903246763E+00 2.01286832750E+00 2.04728256417E+00 2.08228506419E+00
2.11788588310E+00 2.15409524833E+00 2.19092356211E+00 2.22838140453E+00
2.26647953648E+00 2.30522890283E+00 2.34464063551E+00 2.38472605677E+00
2.42549668235E+00 2.46696422488E+00 2.50914059718E+00 2.55203791570E+00
2.59566850401E+00 2.64004489634E+00 2.68517984116E+00 2.73108630487E+00
2.77777747552E+00 2.82526676656E+00 2.87356782075E+00 2.92269451406E+00
2.97266095963E+00 3.02348151185E+00 3.07517077048E+00 3.12774358485E+00
3.18121505812E+00 3.23560055159E+00 3.29091568917E+00 3.34717636184E+00
3.40439873218E+00 3.46259923908E+00 3.52179460242E+00 3.58200182789E+00
3.64323821185E+00 3.70552134633E+00 3.76886912407E+00 3.83329974366E+00
3.89883171478E+00 3.96548386348E+00 4.03327533764E+00 4.10222561245E+00
4.17235449597E+00 4.24368213489E+00 4.31622902025E+00 4.39001599336E+00
4.46506425180E+00 4.54139535549E+00 4.61903123286E+00 4.69799418720E+00
4.77830690305E+00 4.85999245269E+00 4.94307430280E+00 5.02757632118E+00
5.11352278364E+00 5.20093838093E+00 5.28984822585E+00 5.38027786049E+00
5.47225326353E+00 5.56580085772E+00 5.66094751747E+00 5.75772057659E+00
5.85614783610E+00 5.95625757224E+00 6.05807854460E+00 6.16164000439E+00
6.26697170280E+00 6.37410389959E+00 6.48306737176E+00 6.59389342243E+00
6.70661388976E+00 6.82126115617E+00 6.93786815759E+00 7.05646839296E+00
7.17709593384E+00 7.29978543417E+00 7.42457214029E+00 7.55149190100E+00
7.68058117788E+00 7.81187705580E+00 7.94541725351E+00 8.08124013453E+00
8.21938471814E+00 8.35989069061E+00 8.50279841659E+00 8.64814895071E+00
8.79598404935E+00 8.94634618268E+00 9.09927854683E+00 9.25482507631E+00
9.41303045663E+00 9.57394013714E+00 9.73760034406E+00 9.90405809382E+00
1.00733612065E+01 1.02455583196E+01 1.04206989020E+01 1.05988332683E+01
1.07800125929E+01 1.09642889253E+01 1.11517152044E+01 1.13423452741E+01
1.15362338988E+01 1.17334367790E+01 1.19340105672E+01 1.21380128844E+01
1.23455023365E+01 1.25565385312E+01 1.27711820951E+01 1.29894946912E+01
1.32115390364E+01 1.34373789198E+01 1.36670792209E+01 1.39007059280E+01
1.41383261576E+01 1.43800081734E+01 1.46258214060E+01 1.48758364728E+01
1.51301251982E+01 1.53887606344E+01 1.56518170825E+01 1.59193701134E+01
1.61914965900E+01 1.64682746890E+01 1.67497839232E+01 1.70361051650E+01
1.73273206688E+01 1.76235140951E+01 1.79247705348E+01 1.82311765328E+01
1.85428201138E+01 1.88597908068E+01 1.91821796715E+01 1.95100793239E+01
1.98435839632E+01 2.01827893988E+01 2.05277930780E+01 2.08786941137E+01
2.12355933127E+01 2.15985932055E+01 2.19677980749E+01 2.23433139862E+01
2.27252488180E+01 2.31137122927E+01 2.35088160083E+01 2.39106734706E+01
2.43194001253E+01 2.47351133917E+01 2.51579326963E+01 2.55879795068E+01
2.60253773673E+01 2.64702519339E+01 2.69227310102E+01 2.73829445849E+01
2.78510248684E+01 2.83271063311E+01 2.88113257419E+01 2.93038222078E+01
2.98047372134E+01 3.03142146620E+01 3.08324009165E+01 3.13594448418E+01
3.18954978476E+01 3.24407139313E+01 3.29952497230E+01 3.35592645302E+01
3.41329203834E+01 3.47163820828E+01 3.53098172456E+01 3.59133963544E+01
Loading full blame...