3
parameters from PSCTR are:
6
EATOM = 774.7423 eV, 56.9420 Ry
8
TITEL = PAW_PBE K_sv 06Sep2000
9
LULTRA = F use ultrasoft PP ?
10
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
11
RPACOR = 2.200 partial core radius
12
POMASS = 39.098; ZVAL = 9.000 mass and valenz
13
RCORE = 2.300 outmost cutoff radius
14
RWIGS = 3.000; RWIGS = 1.588 wigner-seitz radius (au A)
15
ENMAX = 259.216; ENMIN = 194.412 eV
16
RCLOC = 2.005 cutoff for local pot
17
LCOR = T correct aug charges
21
RMAX = 2.864 core radius for proj-oper
22
RAUG = 1.300 factor for augmentation sphere
23
RDEP = 2.372 radius for radial grids
24
QCUT = -4.365; QGAM = 8.730 optimization parameters
33
Error from kinetic energy argument (eV)
36
145. 140. 138. 133. 131. 126. 121. 118.
37
113. 108. 105. 100. 95.0 89.8 84.7 79.7
38
74.8 70.1 65.4 58.8 54.5 50.5 44.7 41.1
39
37.7 32.9 28.6 25.9 22.3 19.0 16.1 13.6
40
11.3 9.41 7.74 6.32 4.76 3.81 2.78 2.18
41
1.54 1.07 .729 .488 .321 .209 .137 .846E-01
42
.614E-01 .461E-01 .386E-01 .349E-01 .312E-01 .274E-01 .224E-01 .181E-01
43
.141E-01 .999E-02 .697E-02 .499E-02 .384E-02 .326E-02 .297E-02 .274E-02
44
.250E-02 .213E-02 .171E-02 .131E-02 .941E-03 .729E-03 .599E-03 .541E-03
45
.506E-03 .460E-03 .386E-03 .310E-03 .234E-03 .182E-03 .154E-03 .143E-03
46
.132E-03 .114E-03 .908E-04 .685E-04 .555E-04 .504E-04 .471E-04 .409E-04
47
.324E-04 .253E-04 .216E-04 .203E-04 .182E-04 .149E-04 .116E-04 .101E-04
48
.943E-05 .835E-05 .655E-05 .543E-05
49
END of PSCTR-controll parameters
52
.13787667E+03 .13784478E+03 .13774913E+03 .13758989E+03 .13736732E+03
53
.13708176E+03 .13673367E+03 .13632360E+03 .13585219E+03 .13532017E+03
54
.13472836E+03 .13407766E+03 .13336905E+03 .13260361E+03 .13178248E+03
55
.13090687E+03 .12997808E+03 .12899749E+03 .12796652E+03 .12688668E+03
56
.12575953E+03 .12458671E+03 .12336990E+03 .12211083E+03 .12081128E+03
57
.11947309E+03 .11809813E+03 .11668829E+03 .11524550E+03 .11377173E+03
58
.11226896E+03 .11073917E+03 .10918438E+03 .10760660E+03 .10600787E+03
59
.10439019E+03 .10275561E+03 .10110612E+03 .99443733E+02 .97770435E+02
60
.96088192E+02 .94398951E+02 .92704627E+02 .91007109E+02 .89308248E+02
61
.87609859E+02 .85913719E+02 .84221559E+02 .82535063E+02 .80855870E+02
62
.79185567E+02 .77525685E+02 .75877705E+02 .74243046E+02 .72623071E+02
63
.71019081E+02 .69432316E+02 .67863952E+02 .66315100E+02 .64786807E+02
64
.63280053E+02 .61795752E+02 .60334752E+02 .58897835E+02 .57485714E+02
65
.56099038E+02 .54738391E+02 .53404290E+02 .52097189E+02 .50817479E+02
66
.49565488E+02 .48341482E+02 .47145668E+02 .45978196E+02 .44839155E+02
67
.43728584E+02 .42646463E+02 .41592725E+02 .40567251E+02 .39569875E+02
68
.38600387E+02 .37658533E+02 .36744018E+02 .35856509E+02 .34995636E+02
69
.34160996E+02 .33352154E+02 .32568646E+02 .31809980E+02 .31075642E+02
70
.30365093E+02 .29677777E+02 .29013118E+02 .28370526E+02 .27749400E+02
71
.27149125E+02 .26569081E+02 .26008639E+02 .25467167E+02 .24944031E+02
72
.24438596E+02 .23950228E+02 .23478297E+02 .23022176E+02 .22581246E+02
73
.22154896E+02 .21742521E+02 .21343530E+02 .20957342E+02 .20583390E+02
74
.20221119E+02 .19869990E+02 .19529480E+02 .19199081E+02 .18878303E+02
75
.18566673E+02 .18263735E+02 .17969054E+02 .17682210E+02 .17402804E+02
76
.17130455E+02 .16864802E+02 .16605502E+02 .16352230E+02 .16104681E+02
77
.15862567E+02 .15625620E+02 .15393588E+02 .15166237E+02 .14943350E+02
78
.14724726E+02 .14510180E+02 .14299541E+02 .14092654E+02 .13889378E+02
79
.13689583E+02 .13493154E+02 .13299988E+02 .13109990E+02 .12923080E+02
80
.12739184E+02 .12558238E+02 .12380188E+02 .12204986E+02 .12032590E+02
81
.11862966E+02 .11696085E+02 .11531921E+02 .11370455E+02 .11211668E+02
82
.11055549E+02 .10902083E+02 .10751262E+02 .10603077E+02 .10457520E+02
83
.10314584E+02 .10174262E+02 .10036544E+02 .99014240E+01 .97688906E+01
84
.96389330E+01 .95115382E+01 .93866916E+01 .92643760E+01 .91445724E+01
85
.90272592E+01 .89124124E+01 .88000055E+01 .86900094E+01 .85823925E+01
86
.84771207E+01 .83741573E+01 .82734632E+01 .81749969E+01 .80787147E+01
87
.79845706E+01 .78925167E+01 .78025031E+01 .77144782E+01 .76283890E+01
88
.75441809E+01 .74617984E+01 .73811849E+01 .73022831E+01 .72250353E+01
89
.71493832E+01 .70752687E+01 .70026336E+01 .69314200E+01 .68615703E+01
90
.67930279E+01 .67257367E+01 .66596418E+01 .65946895E+01 .65308271E+01
91
.64680040E+01 .64061706E+01 .63452796E+01 .62852853E+01 .62261441E+01
92
.61678144E+01 .61102568E+01 .60534342E+01 .59973115E+01 .59418562E+01
93
.58870378E+01 .58328282E+01 .57792018E+01 .57261350E+01 .56736066E+01
94
.56215977E+01 .55700916E+01 .55190737E+01 .54685313E+01 .54184541E+01
95
.53688333E+01 .53196622E+01 .52709358E+01 .52226504E+01 .51748042E+01
96
.51273964E+01 .50804278E+01 .50339000E+01 .49878158E+01 .49421789E+01
97
.48969937E+01 .48522654E+01 .48079995E+01 .47642022E+01 .47208799E+01
98
.46780389E+01 .46356861E+01 .45938279E+01 .45524707E+01 .45116208E+01
99
.44712840E+01 .44314656E+01 .43921706E+01 .43534033E+01 .43151674E+01
100
.42774660E+01 .42403014E+01 .42036752E+01 .41675881E+01 .41320400E+01
101
.40970300E+01 .40625564E+01 .40286164E+01 .39952065E+01 .39623222E+01
102
.39299583E+01 .38981086E+01 .38667662E+01 .38359233E+01 .38055715E+01
103
.37757017E+01 .37463040E+01 .37173680E+01 .36888828E+01 .36608369E+01
104
.36332185E+01 .36060153E+01 .35792147E+01 .35528039E+01 .35267697E+01
105
.35010990E+01 .34757786E+01 .34507949E+01 .34261350E+01 .34017855E+01
106
.33777336E+01 .33539666E+01 .33304719E+01 .33072374E+01 .32842516E+01
107
.32615029E+01 .32389806E+01 .32166744E+01 .31945742E+01 .31726709E+01
108
.31509558E+01 .31294205E+01 .31080578E+01 .30868605E+01 .30658226E+01
109
.30449384E+01 .30242029E+01 .30036118E+01 .29831614E+01 .29628486E+01
110
.29426711E+01 .29226267E+01 .29027143E+01 .28829330E+01 .28632824E+01
111
.28437627E+01 .28243746E+01 .28051189E+01 .27859971E+01 .27670108E+01
112
.27481622E+01 .27294535E+01 .27108872E+01 .26924661E+01 .26741929E+01
113
.26560707E+01 .26381025E+01 .26202912E+01 .26026399E+01 .25851516E+01
114
.25678290E+01 .25506751E+01 .25336923E+01 .25168832E+01 .25002499E+01
115
.24837944E+01 .24675186E+01 .24514240E+01 .24355117E+01 .24197827E+01
116
.24042376E+01 .23888767E+01 .23736998E+01 .23587066E+01 .23438964E+01
117
.23292680E+01 .23148200E+01 .23005508E+01 .22864582E+01 .22725400E+01
118
.22587934E+01 .22452157E+01 .22318035E+01 .22185536E+01 .22054622E+01
119
.21925256E+01 .21797397E+01 .21671003E+01 .21546031E+01 .21422437E+01
120
.21300174E+01 .21179198E+01 .21059462E+01 .20940920E+01 .20823525E+01
121
.20707231E+01 .20591993E+01 .20477768E+01 .20364511E+01 .20252181E+01
122
.20140736E+01 .20030138E+01 .19920350E+01 .19811335E+01 .19703060E+01
123
.19595494E+01 .19488608E+01 .19382375E+01 .19276771E+01 .19171775E+01
124
.19067368E+01 .18963533E+01 .18860257E+01 .18757528E+01 .18655337E+01
125
.18553677E+01 .18452546E+01 .18351940E+01 .18251859E+01 .18152307E+01
126
.18053287E+01 .17954806E+01 .17856870E+01 .17759490E+01 .17662675E+01
127
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128
.17094398E+01 .17001923E+01 .16910127E+01 .16819025E+01 .16728634E+01
129
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130
.16201933E+01 .16116865E+01 .16032596E+01 .15949134E+01 .15866481E+01
131
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132
.15387629E+01 .15310639E+01 .15234437E+01 .15159014E+01 .15084358E+01
133
.15010458E+01 .14937299E+01 .14864867E+01 .14793145E+01 .14722116E+01
134
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135
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136
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137
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138
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139
.13054537E+01 .12995133E+01 .12935979E+01 .12877071E+01 .12818409E+01
140
.12759992E+01 .12701822E+01 .12643901E+01 .12586231E+01 .12528818E+01
141
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142
.12190060E+01 .12134623E+01 .12079502E+01 .12024706E+01 .11970243E+01
143
.11916122E+01 .11862353E+01 .11808944E+01 .11755904E+01 .11703241E+01
144
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145
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146
.11150604E+01 .11102882E+01 .11055583E+01 .11008703E+01 .10962240E+01
147
.10916190E+01 .10870546E+01 .10825304E+01 .10780457E+01 .10735997E+01
148
.10691917E+01 .10648207E+01 .10604859E+01 .10561861E+01 .10519205E+01
149
.10476879E+01 .10434871E+01 .10393172E+01 .10351768E+01 .10310649E+01
150
.10269803E+01 .10229219E+01 .10188884E+01 .10148788E+01 .10108920E+01
151
.10069269E+01 .10029825E+01 .99905782E+00 .99515189E+00 .99126382E+00
152
.98739280E+00 .98353806E+00 .97969889E+00 .97587468E+00 .97206485E+00
153
.96826894E+00 .96448654E+00 .96071732E+00 .95696104E+00 .95321752E+00
154
.94948664E+00 .94576838E+00 .94206277E+00 .93836990E+00 .93468993E+00
155
.93102309E+00 .92736966E+00 .92372997E+00 .92010440E+00 .91649340E+00
156
.91289744E+00 .90931703E+00 .90575270E+00 .90220504E+00 .89867461E+00
157
.89516202E+00 .89166784E+00 .88819269E+00 .88473714E+00 .88130177E+00
158
.87788713E+00 .87449377E+00 .87112218E+00 .86777287E+00 .86444626E+00
159
.86114277E+00 .85786277E+00 .85460657E+00 .85137445E+00 .84816662E+00
160
.84498324E+00 .84182441E+00 .83869017E+00 .83558050E+00 .83249533E+00
161
.82943453E+00 .82639790E+00 .82338522E+00 .82039618E+00 .81743045E+00
162
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163
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164
.78620605E+00 .78347893E+00 .78076746E+00 .77807095E+00 .77538872E+00
165
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166
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167
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168
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169
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170
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171
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172
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173
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174
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175
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176
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177
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178
.62119733E+00 .61927599E+00 .61736489E+00 .61546359E+00 .61357164E+00
179
.61168860E+00 .60981405E+00 .60794756E+00 .60608873E+00 .60423718E+00
180
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181
.59326113E+00 .59145123E+00 .58964624E+00 .58784599E+00 .58605033E+00
182
.58425915E+00 .58247238E+00 .58068997E+00 .57891190E+00 .57713819E+00
183
.57536888E+00 .57360403E+00 .57184376E+00 .57008816E+00 .56833740E+00
184
.56659164E+00 .56485105E+00 .56311585E+00 .56138625E+00 .55966250E+00
185
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186
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187
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188
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189
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190
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191
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192
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193
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194
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195
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196
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197
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198
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199
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200
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201
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202
.43828956E+00 .43710677E+00 .43593044E+00 .43476064E+00 .43359741E+00
203
.43244080E+00 .43129081E+00 .43014746E+00 .42901073E+00 .42788058E+00
204
.42675697E+00 .42563982E+00 .42452904E+00 .42342455E+00 .42232622E+00
205
.42123393E+00 .42014754E+00 .41906691E+00 .41799187E+00 .41692228E+00
206
.41585795E+00 .41479870E+00 .41374437E+00 .41269475E+00 .41164967E+00
207
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208
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209
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210
.39540208E+00 .39440910E+00 .39341821E+00 .39242939E+00 .39144261E+00
211
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212
.38556547E+00 .38459359E+00 .38362408E+00 .38265702E+00 .38169252E+00
213
.38073067E+00 .37977157E+00 .37881535E+00 .37786211E+00 .37691198E+00
214
.37596508E+00 .37502152E+00 .37408144E+00 .37314494E+00 .37221215E+00
215
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216
.36669892E+00 .36579476E+00 .36489499E+00 .36399963E+00 .36310875E+00
217
.36222235E+00 .36134046E+00 .36046310E+00 .35959025E+00 .35872192E+00
218
.35785809E+00 .35699871E+00 .35614376E+00 .35529318E+00 .35444690E+00
219
.35360485E+00 .35276696E+00 .35193312E+00 .35110325E+00 .35027724E+00
220
.34945498E+00 .34863635E+00 .34782125E+00 .34700955E+00 .34620112E+00
221
.34539585E+00 .34459360E+00 .34379424E+00 .34299766E+00 .34220371E+00
222
.34141229E+00 .34062328E+00 .33983656E+00 .33905202E+00 .33826958E+00
223
.33748914E+00 .33671061E+00 .33593394E+00 .33515905E+00 .33438589E+00
224
.33361441E+00 .33284457E+00 .33207634E+00 .33130969E+00 .33054460E+00
225
.32978107E+00 .32901909E+00 .32825867E+00 .32749983E+00 .32674258E+00
226
.32598696E+00 .32523301E+00 .32448078E+00 .32373031E+00 .32298167E+00
227
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425
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426
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432
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441
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454
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atomic pseudo charge-density
456
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457
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461
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463
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464
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465
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466
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467
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468
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469
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470
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471
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472
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473
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476
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486
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487
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488
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515
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516
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569
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570
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667
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668
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671
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672
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673
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674
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675
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680
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689
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690
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693
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Reciprocal Space Part
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713
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714
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715
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716
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717
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718
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720
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722
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730
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732
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734
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735
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736
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737
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738
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739
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740
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745
1 2 1.51545245730437994
746
-7.50735105493803356 -0.682360598525401429 -0.682360598525401429 0.213991862283654855
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Reciprocal Space Part
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750
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755
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756
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757
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760
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761
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762
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763
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766
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767
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769
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770
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773
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775
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779
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783
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794
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1038
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1125
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1127
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1128
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1129
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1137
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1138
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1139
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1140
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1141
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1143
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1146
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1147
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1148
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1149
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1150
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1151
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1152
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1153
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1154
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1155
core charge-density (pseudized)
1156
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1157
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1158
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1799
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1800
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1822
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1823
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1824
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1825
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1826
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1827
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1828
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1829
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1830
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1831
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1832
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1833
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1834
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1836
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1837
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1844
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1846
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1847
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1848
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1852
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1853
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1854
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1860
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1864
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1865
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1866
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1867
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1868
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1869
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1872
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1874
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1875
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1876
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1877
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1878
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1879
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1880
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added
removed
testfiles/VASP-DOS/POTCAR
