1 2.Version 7.11.5 of ABINIT 3.(MPI version, prepared for a x86_64_darwin10.8.0_gnu4.7 computer) 4 5.Copyright (C) 1998-2015 ABINIT group . 6 ABINIT comes with ABSOLUTELY NO WARRANTY. 7 It is free software, and you are welcome to redistribute it 8 under certain conditions (GNU General Public License, 9 see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). 10 11 ABINIT is a project of the Universite Catholique de Louvain, 12 Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . 13 Please read ~abinit/doc/users/acknowledgments.html for suggested 14 acknowledgments of the ABINIT effort. 15 For more information, see http://www.abinit.org . 16 17.Starting date : Fri 13 Mar 2015. 18- ( at 20h08 ) 19 20- input file -> /Users/gmatteo/Coding/git_branches/abipy/abipy/data/runs/flow_mgb2_edoses/w0/t1/run.abi 21- output file -> /Users/gmatteo/Coding/git_branches/abipy/abipy/data/runs/flow_mgb2_edoses/w0/t1/run.abo 22- root for input files -> /Users/gmatteo/Coding/git_branches/abipy/abipy/data/runs/flow_mgb2_edoses/w0/t1/indata/in 23- root for output files -> /Users/gmatteo/Coding/git_branches/abipy/abipy/data/runs/flow_mgb2_edoses/w0/t1/outdata/out 24 25 26 Symmetries : space group P6/m m m (#191); Bravais hP (primitive hexag.) 27================================================================================ 28 Values of the parameters that define the memory need of the present run 29 intxc = 0 ionmov = 0 iscf = -2 xclevel = 1 30 lmnmax = 2 lnmax = 2 mband = 11 mffmem = 1 31P mgfft = 20 mkmem = 49 mpssoang= 3 mpw = 308 32 mqgrid = 3001 natom = 3 nfft = 6480 nkpt = 97 33 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 34 nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 4 35================================================================================ 36P This job should need less than 5.739 Mbytes of memory. 37 Rough estimation (10% accuracy) of disk space for files : 38_ WF disk file : 5.017 Mbytes ; DEN or POT disk file : 0.051 Mbytes. 39================================================================================ 40 41-------------------------------------------------------------------------------- 42------------- Echo of variables that govern the present computation ------------ 43-------------------------------------------------------------------------------- 44- 45- outvars: echo of selected default values 46- accesswff0 = 0 , fftalg0 =312 , wfoptalg0 = 0 47- 48- outvars: echo of global parameters not present in the input file 49- max_nthreads = 0 50- 51 -outvars: echo values of preprocessed input variables -------- 52 accesswff 1 53 acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr 54 amu 2.43050000E+01 1.08110000E+01 55 ecut 1.00000000E+01 Hartree 56- fftalg 312 57 fft_opt_lob 2 58 iprcch 6 59 irdden 1 60 iscf -2 61 istwfk 2 0 0 0 0 0 0 0 0 0 62 1 0 0 0 0 0 0 0 0 0 63 0 0 0 0 0 0 0 0 2 0 64 0 0 0 0 0 0 1 0 0 0 65 0 0 0 0 0 0 1 0 0 0 66 outvar_i_n : Printing only first 50 k-points. 67 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 68 5.00000000E-02 0.00000000E+00 0.00000000E+00 69 1.00000000E-01 0.00000000E+00 0.00000000E+00 70 1.50000000E-01 0.00000000E+00 0.00000000E+00 71 2.00000000E-01 0.00000000E+00 0.00000000E+00 72 2.50000000E-01 0.00000000E+00 0.00000000E+00 73 3.00000000E-01 0.00000000E+00 0.00000000E+00 74 3.50000000E-01 0.00000000E+00 0.00000000E+00 75 4.00000000E-01 0.00000000E+00 0.00000000E+00 76 4.50000000E-01 0.00000000E+00 0.00000000E+00 77 5.00000000E-01 0.00000000E+00 0.00000000E+00 78 4.72222222E-01 5.55555555E-02 0.00000000E+00 79 4.44444444E-01 1.11111111E-01 0.00000000E+00 80 4.16666667E-01 1.66666667E-01 0.00000000E+00 81 3.88888889E-01 2.22222222E-01 0.00000000E+00 82 3.61111111E-01 2.77777778E-01 0.00000000E+00 83 3.33333333E-01 3.33333333E-01 0.00000000E+00 84 3.05555556E-01 3.05555556E-01 0.00000000E+00 85 2.77777778E-01 2.77777778E-01 0.00000000E+00 86 2.50000000E-01 2.50000000E-01 0.00000000E+00 87 2.22222222E-01 2.22222222E-01 0.00000000E+00 88 1.94444444E-01 1.94444444E-01 0.00000000E+00 89 1.66666667E-01 1.66666667E-01 0.00000000E+00 90 1.38888889E-01 1.38888889E-01 0.00000000E+00 91 1.11111111E-01 1.11111111E-01 0.00000000E+00 92 8.33333333E-02 8.33333333E-02 0.00000000E+00 93 5.55555555E-02 5.55555555E-02 0.00000000E+00 94 2.77777778E-02 2.77777778E-02 0.00000000E+00 95 0.00000000E+00 0.00000000E+00 0.00000000E+00 96 0.00000000E+00 0.00000000E+00 6.25000000E-02 97 0.00000000E+00 0.00000000E+00 1.25000000E-01 98 0.00000000E+00 0.00000000E+00 1.87500000E-01 99 0.00000000E+00 0.00000000E+00 2.50000000E-01 100 0.00000000E+00 0.00000000E+00 3.12500000E-01 101 0.00000000E+00 0.00000000E+00 3.75000000E-01 102 0.00000000E+00 0.00000000E+00 4.37500000E-01 103 0.00000000E+00 0.00000000E+00 5.00000000E-01 104 5.00000000E-02 0.00000000E+00 5.00000000E-01 105 1.00000000E-01 0.00000000E+00 5.00000000E-01 106 1.50000000E-01 0.00000000E+00 5.00000000E-01 107 2.00000000E-01 0.00000000E+00 5.00000000E-01 108 2.50000000E-01 0.00000000E+00 5.00000000E-01 109 3.00000000E-01 0.00000000E+00 5.00000000E-01 110 3.50000000E-01 0.00000000E+00 5.00000000E-01 111 4.00000000E-01 0.00000000E+00 5.00000000E-01 112 4.50000000E-01 0.00000000E+00 5.00000000E-01 113 5.00000000E-01 0.00000000E+00 5.00000000E-01 114 4.72222222E-01 5.55555555E-02 5.00000000E-01 115 4.44444444E-01 1.11111111E-01 5.00000000E-01 116 4.16666667E-01 1.66666667E-01 5.00000000E-01 117 outvar_i_n : Printing only first 50 k-points. 118 kptopt -11 119P mkmem 49 120 natom 3 121 nband 11 122 nbdbuf 2 123 ngfft 18 18 20 124 nkpt 97 125- npkpt 2 126 nsym 24 127 ntypat 2 128 occopt 4 129 ortalg -2 130 paral_kgb 1 131 rprim 5.0503958866E+00 2.9158474246E+00 0.0000000000E+00 132 -5.0503958866E+00 2.9158474246E+00 0.0000000000E+00 133 0.0000000000E+00 0.0000000000E+00 6.6575051698E+00 134 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 135 spgroup 191 136 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 137 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 138 1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1 139 -1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1 140 0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1 141 -1 -1 0 0 1 0 0 0 1 1 1 0 0 -1 0 0 0 -1 142 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 143 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 144 -1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1 145 1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1 146 0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1 147 1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1 148 timopt -1 149 tolwfr 1.00000000E-12 150 tsmear 3.00000000E-02 Hartree 151 typat 1 2 2 152 wfoptalg 14 153 outvars : Printing only first 50 k-points. 154 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 155 -8.9085146603E-01 1.5430000008E+00 1.7615000010E+00 156 8.9085146603E-01 1.5430000008E+00 1.7615000010E+00 157 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 158 -1.6834652959E+00 2.9158474246E+00 3.3287525849E+00 159 1.6834652959E+00 2.9158474246E+00 3.3287525849E+00 160 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 161 3.3333333330E-01 6.6666666670E-01 5.0000000000E-01 162 6.6666666670E-01 3.3333333330E-01 5.0000000000E-01 163 znucl 12.00000 5.00000 164 165================================================================================ 166 167 chkinp: Checking input parameters for consistency. 168 169================================================================================ 170== DATASET 1 ================================================================== 171- nproc = 2 172 173 Exchange-correlation functional for the present dataset will be: 174 LDA: new Teter (4/93) with spin-polarized option - ixc=1 175 Citation for XC functional: 176 S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) 177 178 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): 179 R(1)= 5.0503959 2.9158474 0.0000000 G(1)= 0.0990021 0.1714767 0.0000000 180 R(2)= -5.0503959 2.9158474 0.0000000 G(2)= -0.0990021 0.1714767 0.0000000 181 R(3)= 0.0000000 0.0000000 6.6575052 G(3)= 0.0000000 0.0000000 0.1502064 182 Unit cell volume ucvol= 1.9607929E+02 bohr^3 183 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees 184 185 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 20 186 ecut(hartree)= 10.000 => boxcut(ratio)= 2.11034 187 188--- Pseudopotential description ------------------------------------------------ 189- pspini: atom type 1 psp file is /Users/gmatteo/Coding/git_branches/abipy/abipy/data/pseudos/12mg.pspnc 190- pspatm: opening atomic psp file /Users/gmatteo/Coding/git_branches/abipy/abipy/data/pseudos/12mg.pspnc 191- Troullier-Martins psp for element Mg Thu Oct 27 17:30:49 EDT 1994 192- 12.00000 2.00000 940714 znucl, zion, pspdat 193 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 194 0 3.352 8.820 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp 195 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 196 1 1.127 1.670 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp 197 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 198 2 0.000 0.000 0 2.5922174 l,e99.0,e99.9,nproj,rcpsp 199 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 200 2.54196289048337 0.05499530377757 0.78827945413088 rchrg,fchrg,qchrg 201 pspatm: epsatm= -1.54393848 202 --- l ekb(1:nproj) --> 203 0 1.755924 204 1 0.853613 205 pspatm: atomic psp has been read and splines computed 206 207- pspini: atom type 2 psp file is /Users/gmatteo/Coding/git_branches/abipy/abipy/data/pseudos/5b.pspnc 208- pspatm: opening atomic psp file /Users/gmatteo/Coding/git_branches/abipy/abipy/data/pseudos/5b.pspnc 209- Troullier-Martins psp for element B Thu Oct 27 17:29:24 EDT 1994 210- 5.00000 3.00000 940714 znucl, zion, pspdat 211 1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 212 0 8.313 21.401 1 1.5924135 l,e99.0,e99.9,nproj,rcpsp 213 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 214 1 11.531 17.234 0 1.5924135 l,e99.0,e99.9,nproj,rcpsp 215 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 216 1.10004537463277 0.35216853368804 0.40909985967175 rchrg,fchrg,qchrg 217 pspatm: epsatm= 0.59609267 218 --- l ekb(1:nproj) --> 219 0 3.906219 220 pspatm: atomic psp has been read and splines computed 221 222-------------------------------------------------------------------------------- 223 224P newkpt: treating 11 bands with npw= 146 for ikpt= 1 by node 0 225P newkpt: treating 11 bands with npw= 297 for ikpt= 2 by node 0 226P newkpt: treating 11 bands with npw= 299 for ikpt= 3 by node 0 227P newkpt: treating 11 bands with npw= 297 for ikpt= 4 by node 0 228P newkpt: treating 11 bands with npw= 297 for ikpt= 5 by node 0 229P newkpt: treating 11 bands with npw= 299 for ikpt= 6 by node 0 230P newkpt: treating 11 bands with npw= 297 for ikpt= 7 by node 0 231P newkpt: treating 11 bands with npw= 297 for ikpt= 8 by node 0 232P newkpt: treating 11 bands with npw= 301 for ikpt= 9 by node 0 233P newkpt: treating 11 bands with npw= 306 for ikpt= 10 by node 0 234P newkpt: treating 11 bands with npw= 300 for ikpt= 11 by node 0 235P newkpt: treating 11 bands with npw= 304 for ikpt= 12 by node 0 236P newkpt: treating 11 bands with npw= 302 for ikpt= 13 by node 0 237P newkpt: treating 11 bands with npw= 298 for ikpt= 14 by node 0 238P newkpt: treating 11 bands with npw= 296 for ikpt= 15 by node 0 239P newkpt: treating 11 bands with npw= 298 for ikpt= 16 by node 0 240P newkpt: treating 11 bands with npw= 306 for ikpt= 17 by node 0 241P newkpt: treating 11 bands with npw= 298 for ikpt= 18 by node 0 242P newkpt: treating 11 bands with npw= 294 for ikpt= 19 by node 0 243P newkpt: treating 11 bands with npw= 288 for ikpt= 20 by node 0 244P newkpt: treating 11 bands with npw= 288 for ikpt= 21 by node 0 245P newkpt: treating 11 bands with npw= 292 for ikpt= 22 by node 0 246P newkpt: treating 11 bands with npw= 296 for ikpt= 23 by node 0 247P newkpt: treating 11 bands with npw= 294 for ikpt= 24 by node 0 248P newkpt: treating 11 bands with npw= 298 for ikpt= 25 by node 0 249P newkpt: treating 11 bands with npw= 298 for ikpt= 26 by node 0 250P newkpt: treating 11 bands with npw= 303 for ikpt= 27 by node 0 251P newkpt: treating 11 bands with npw= 297 for ikpt= 28 by node 0 252P newkpt: treating 11 bands with npw= 146 for ikpt= 29 by node 0 253P newkpt: treating 11 bands with npw= 291 for ikpt= 30 by node 0 254P newkpt: treating 11 bands with npw= 297 for ikpt= 31 by node 0 255P newkpt: treating 11 bands with npw= 291 for ikpt= 32 by node 0 256P newkpt: treating 11 bands with npw= 279 for ikpt= 33 by node 0 257P newkpt: treating 11 bands with npw= 274 for ikpt= 34 by node 0 258P newkpt: treating 11 bands with npw= 274 for ikpt= 35 by node 0 259P newkpt: treating 11 bands with npw= 280 for ikpt= 36 by node 0 260P newkpt: treating 11 bands with npw= 286 for ikpt= 37 by node 0 261P newkpt: treating 11 bands with npw= 294 for ikpt= 38 by node 0 262P newkpt: treating 11 bands with npw= 296 for ikpt= 39 by node 0 263P newkpt: treating 11 bands with npw= 290 for ikpt= 40 by node 0 264P newkpt: treating 11 bands with npw= 290 for ikpt= 41 by node 0 265P newkpt: treating 11 bands with npw= 294 for ikpt= 42 by node 0 266P newkpt: treating 11 bands with npw= 298 for ikpt= 43 by node 0 267P newkpt: treating 11 bands with npw= 302 for ikpt= 44 by node 0 268P newkpt: treating 11 bands with npw= 302 for ikpt= 45 by node 0 269P newkpt: treating 11 bands with npw= 296 for ikpt= 46 by node 0 270P newkpt: treating 11 bands with npw= 300 for ikpt= 47 by node 0 271P newkpt: treating 11 bands with npw= 296 for ikpt= 48 by node 0 272P newkpt: treating 11 bands with npw= 296 for ikpt= 49 by node 0 273P newkpt: treating 11 bands with npw= 296 for ikpt= 50 by node 1 274 newkpt: prtvol=0 or 1, do not print more k-points. 275 276 277================================================================================ 278 prteigrs : about to open file /Users/gmatteo/Coding/git_branches/abipy/abipy/data/runs/flow_mgb2_edoses/w0/t1/outdata/out_EIG 279 Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 280 1.73E-13 5.84E-14 2.96E-13 1.84E-13 4.98E-13 9.30E-14 1.61E-13 4.76E-13 281 1.10E-13 8.42E-13 1.22E-11 282 -1.8002E-01 1.7145E-01 2.9801E-01 2.9801E-01 3.3630E-01 5.0991E-01 283 5.0991E-01 5.7367E-01 6.5094E-01 7.2899E-01 8.6971E-01 284 prteigrs : nnsclo,ikpt= 30 1 max resid (incl. the buffer)= 1.21831E-11 285 Non-SCF case, kpt 2 ( 0.05000 0.00000 0.00000), residuals and eigenvalues= 286 2.69E-13 6.12E-13 2.23E-13 1.83E-13 1.09E-13 1.71E-13 3.28E-13 3.19E-13 287 5.86E-13 2.90E-12 6.90E-07 288 -1.7846E-01 1.7302E-01 2.8799E-01 2.9285E-01 3.3772E-01 5.0851E-01 289 5.1695E-01 5.7753E-01 6.4506E-01 7.3784E-01 8.5923E-01 290 prteigrs : nnsclo,ikpt= 30 2 max resid (incl. the buffer)= 6.89591E-07 291 Non-SCF case, kpt 3 ( 0.10000 0.00000 0.00000), residuals and eigenvalues= 292 2.88E-13 1.21E-13 2.63E-13 6.32E-13 1.40E-13 3.56E-13 7.76E-14 2.99E-13 293 5.84E-13 7.17E-12 2.74E-07 294 -1.7362E-01 1.7765E-01 2.6324E-01 2.8194E-01 3.4211E-01 5.0374E-01 295 5.3777E-01 5.8899E-01 6.2700E-01 7.6231E-01 8.3619E-01 296 prteigrs : nnsclo,ikpt= 30 3 max resid (incl. the buffer)= 2.73883E-07 297 Non-SCF case, kpt 4 ( 0.15000 0.00000 0.00000), residuals and eigenvalues= 298 3.53E-13 1.84E-13 2.91E-13 4.77E-13 2.45E-13 4.00E-13 3.13E-13 1.73E-13 299 2.70E-13 6.12E-08 1.74E-07 300 -1.6560E-01 1.8557E-01 2.3067E-01 2.6721E-01 3.4954E-01 4.9465E-01 301 5.6782E-01 6.0177E-01 6.0502E-01 7.9815E-01 8.1178E-01 302 prteigrs : nnsclo,ikpt= 30 4 max resid (incl. the buffer)= 1.74376E-07 303 Non-SCF case, kpt 5 ( 0.20000 0.00000 0.00000), residuals and eigenvalues= 304 2.59E-13 3.60E-13 2.42E-13 3.80E-13 3.15E-13 1.27E-13 1.88E-13 1.28E-13 305 8.67E-13 6.17E-08 4.96E-07 306 -1.5442E-01 1.9422E-01 1.9629E-01 2.5205E-01 3.5983E-01 4.8250E-01 307 5.6841E-01 6.0505E-01 6.1743E-01 7.9431E-01 8.0398E-01 308 prteigrs : nnsclo,ikpt= 30 5 max resid (incl. the buffer)= 4.96339E-07 309 Non-SCF case, kpt 6 ( 0.25000 0.00000 0.00000), residuals and eigenvalues= 310 3.17E-13 2.18E-13 1.43E-13 9.20E-14 1.45E-13 2.55E-13 1.78E-13 5.22E-13 311 3.79E-13 3.48E-08 8.76E-07 312 -1.4040E-01 1.5531E-01 2.1050E-01 2.3762E-01 3.7220E-01 4.7114E-01 313 5.3264E-01 6.1850E-01 6.4622E-01 7.8001E-01 7.9120E-01 314 prteigrs : nnsclo,ikpt= 30 6 max resid (incl. the buffer)= 8.75900E-07 315 Non-SCF case, kpt 7 ( 0.30000 0.00000 0.00000), residuals and eigenvalues= 316 4.50E-13 6.63E-14 1.85E-13 3.29E-13 2.80E-13 3.69E-13 3.28E-13 4.83E-13 317 4.13E-13 8.58E-09 2.88E-06 318 -1.2307E-01 1.1670E-01 2.2510E-01 2.2683E-01 3.8662E-01 4.6205E-01 319 4.9593E-01 6.0602E-01 6.8960E-01 7.6171E-01 8.0413E-01 320 prteigrs : nnsclo,ikpt= 30 7 max resid (incl. the buffer)= 2.87782E-06 321 Non-SCF case, kpt 8 ( 0.35000 0.00000 0.00000), residuals and eigenvalues= 322 6.66E-13 5.78E-13 4.12E-13 1.16E-13 1.69E-13 3.33E-13 1.57E-13 1.42E-13 323 6.53E-13 5.33E-12 1.51E-06 324 -1.0279E-01 7.9171E-02 2.1496E-01 2.4511E-01 4.0124E-01 4.5659E-01 325 4.6041E-01 5.8498E-01 7.3075E-01 7.4815E-01 7.9917E-01 326 prteigrs : nnsclo,ikpt= 30 8 max resid (incl. the buffer)= 1.51329E-06 327 Non-SCF case, kpt 9 ( 0.40000 0.00000 0.00000), residuals and eigenvalues= 328 3.16E-13 2.30E-13 8.48E-14 2.62E-13 4.22E-13 2.71E-13 3.87E-13 4.53E-13 329 5.46E-13 5.07E-11 4.73E-06 330 -7.9946E-02 4.3523E-02 2.0741E-01 2.6423E-01 4.1281E-01 4.2800E-01 331 4.5742E-01 5.6106E-01 7.3860E-01 7.5829E-01 8.0365E-01 332 prteigrs : nnsclo,ikpt= 30 9 max resid (incl. the buffer)= 4.73425E-06 333 Non-SCF case, kpt 10 ( 0.45000 0.00000 0.00000), residuals and eigenvalues= 334 2.21E-13 6.43E-14 8.29E-14 5.01E-13 3.84E-13 3.88E-13 1.55E-13 7.23E-13 335 7.74E-13 2.64E-11 6.00E-09 336 -5.5040E-02 1.0750E-02 2.0238E-01 2.8106E-01 4.0313E-01 4.1832E-01 337 4.6546E-01 5.3984E-01 7.3306E-01 7.6552E-01 7.9760E-01 338 prteigrs : nnsclo,ikpt= 30 10 max resid (incl. the buffer)= 6.00274E-09 339 Non-SCF case, kpt 11 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 340 4.33E-13 9.89E-14 2.97E-13 3.53E-13 9.45E-14 7.78E-13 5.23E-13 2.27E-13 341 9.94E-13 5.07E-11 4.99E-11 342 -3.6419E-02 -1.0284E-02 2.0136E-01 2.8919E-01 3.9314E-01 4.1954E-01 343 4.7153E-01 5.2988E-01 7.3141E-01 7.6680E-01 7.9574E-01 344 prteigrs : nnsclo,ikpt= 30 11 max resid (incl. the buffer)= 5.06962E-11 345 Non-SCF case, kpt 12 ( 0.47222 0.05556 0.00000), residuals and eigenvalues= 346 1.54E-13 5.64E-14 4.76E-13 1.46E-13 3.26E-13 7.96E-14 3.65E-13 3.42E-13 347 7.44E-13 1.01E-11 7.87E-07 348 -3.5231E-02 -9.1548E-03 1.9167E-01 2.9020E-01 3.9230E-01 4.3001E-01 349 4.7240E-01 5.3180E-01 7.0700E-01 7.5768E-01 8.2428E-01 350 prteigrs : nnsclo,ikpt= 30 12 max resid (incl. the buffer)= 7.86512E-07 351 Non-SCF case, kpt 13 ( 0.44444 0.11111 0.00000), residuals and eigenvalues= 352 2.12E-13 1.64E-13 5.66E-14 9.26E-14 4.60E-13 3.70E-13 1.94E-13 3.30E-13 353 7.87E-13 4.60E-13 8.55E-08 354 -3.1319E-02 -5.2059E-03 1.6755E-01 2.9508E-01 3.9012E-01 4.5589E-01 355 4.7519E-01 5.3841E-01 6.7028E-01 7.3635E-01 8.1855E-01 356 prteigrs : nnsclo,ikpt= 30 13 max resid (incl. the buffer)= 8.54600E-08 357 Non-SCF case, kpt 14 ( 0.41667 0.16667 0.00000), residuals and eigenvalues= 358 1.86E-13 2.05E-13 1.35E-13 9.90E-14 1.30E-13 2.09E-13 2.67E-13 2.00E-13 359 4.53E-13 1.01E-12 2.63E-08 360 -2.4751E-02 1.1138E-03 1.3660E-01 3.0411E-01 3.8584E-01 4.7987E-01 361 4.8440E-01 5.5249E-01 6.3792E-01 7.1261E-01 7.9680E-01 362 prteigrs : nnsclo,ikpt= 30 14 max resid (incl. the buffer)= 2.62791E-08 363 Non-SCF case, kpt 15 ( 0.38889 0.22222 0.00000), residuals and eigenvalues= 364 2.31E-13 4.88E-13 1.96E-13 8.33E-14 2.93E-13 1.59E-13 1.93E-13 4.98E-13 365 1.38E-13 1.26E-12 4.17E-08 366 -1.5548E-02 9.0578E-03 1.0470E-01 3.1546E-01 3.7789E-01 4.8635E-01 367 5.0335E-01 5.7576E-01 6.1353E-01 6.9640E-01 7.7382E-01 368 prteigrs : nnsclo,ikpt= 30 15 max resid (incl. the buffer)= 4.17079E-08 369 Non-SCF case, kpt 16 ( 0.36111 0.27778 0.00000), residuals and eigenvalues= 370 2.85E-13 4.44E-13 1.69E-13 1.09E-13 1.92E-13 1.94E-13 1.63E-13 3.58E-13 371 2.03E-13 3.68E-11 7.61E-07 372 -3.7154E-03 1.5705E-02 7.5961E-02 3.3002E-01 3.6504E-01 4.9450E-01 373 5.0914E-01 5.9467E-01 5.9883E-01 7.0204E-01 7.5169E-01 374 prteigrs : nnsclo,ikpt= 30 16 max resid (incl. the buffer)= 7.61479E-07 375 Non-SCF case, kpt 17 ( 0.33333 0.33333 0.00000), residuals and eigenvalues= 376 3.57E-13 1.95E-13 2.37E-13 1.39E-13 2.38E-13 1.04E-13 1.15E-13 6.55E-13 377 4.91E-13 1.90E-11 5.63E-07 378 1.0352E-02 1.0352E-02 6.2957E-02 3.4750E-01 3.4750E-01 5.0371E-01 379 5.0371E-01 5.9408E-01 5.9843E-01 7.3097E-01 7.3100E-01 380 prteigrs : nnsclo,ikpt= 30 17 max resid (incl. the buffer)= 5.63158E-07 381 Non-SCF case, kpt 18 ( 0.30556 0.30556 0.00000), residuals and eigenvalues= 382 1.69E-13 3.07E-13 1.86E-13 1.88E-13 1.26E-13 2.89E-13 5.28E-13 2.95E-13 383 3.18E-13 1.40E-10 1.94E-10 384 -1.1635E-02 2.7365E-02 7.2409E-02 3.2699E-01 3.6837E-01 4.8960E-01 385 5.1472E-01 5.9752E-01 5.9834E-01 7.1382E-01 7.2046E-01 386 prteigrs : nnsclo,ikpt= 30 18 max resid (incl. the buffer)= 1.94111E-10 387 Non-SCF case, kpt 19 ( 0.27778 0.27778 0.00000), residuals and eigenvalues= 388 1.78E-13 4.89E-14 1.28E-13 4.98E-13 4.44E-13 1.92E-13 4.37E-13 2.11E-13 389 2.87E-13 5.84E-12 6.30E-12 390 -3.7806E-02 4.6859E-02 9.0093E-02 3.0488E-01 3.9228E-01 4.7020E-01 391 5.2599E-01 5.9117E-01 6.1006E-01 6.9832E-01 7.1181E-01 392 prteigrs : nnsclo,ikpt= 30 19 max resid (incl. the buffer)= 6.30054E-12 393 Non-SCF case, kpt 20 ( 0.25000 0.25000 0.00000), residuals and eigenvalues= 394 4.65E-13 4.54E-13 3.29E-13 1.42E-13 3.29E-13 2.54E-13 1.62E-13 7.67E-13 395 8.51E-13 8.29E-13 9.00E-13 396 -6.3307E-02 6.9063E-02 1.1180E-01 2.8284E-01 4.1866E-01 4.4862E-01 397 5.3749E-01 5.7954E-01 6.2795E-01 6.8670E-01 7.1502E-01 398 Non-SCF case, kpt 21 ( 0.22222 0.22222 0.00000), residuals and eigenvalues= 399 4.52E-13 7.36E-14 1.74E-13 1.05E-13 2.46E-13 2.25E-13 1.58E-13 4.37E-13 400 4.46E-13 3.99E-13 7.65E-13 401 -8.7121E-02 9.3380E-02 1.3578E-01 2.6146E-01 4.2700E-01 4.4750E-01 402 5.4667E-01 5.6457E-01 6.5094E-01 6.7881E-01 7.2730E-01 403 Non-SCF case, kpt 22 ( 0.19444 0.19444 0.00000), residuals and eigenvalues= 404 1.74E-13 3.06E-13 4.34E-14 3.51E-13 3.84E-13 5.35E-13 8.38E-13 9.75E-14 405 3.22E-13 5.72E-13 1.42E-11 406 -1.0844E-01 1.1965E-01 1.6081E-01 2.4054E-01 4.0671E-01 4.7827E-01 407 5.4881E-01 5.5279E-01 6.7490E-01 6.7833E-01 7.4499E-01 408 prteigrs : nnsclo,ikpt= 30 22 max resid (incl. the buffer)= 1.41666E-11 409 Non-SCF case, kpt 23 ( 0.16667 0.16667 0.00000), residuals and eigenvalues= 410 1.66E-13 2.71E-13 4.60E-13 2.92E-13 2.90E-13 7.78E-13 6.66E-13 1.51E-13 411 2.61E-13 6.23E-13 8.29E-10 412 -1.2726E-01 1.4814E-01 1.8725E-01 2.2260E-01 3.8836E-01 5.1065E-01 413 5.3483E-01 5.5488E-01 6.7196E-01 7.0978E-01 7.6549E-01 414 prteigrs : nnsclo,ikpt= 30 23 max resid (incl. the buffer)= 8.29045E-10 415 Non-SCF case, kpt 24 ( 0.13889 0.13889 0.00000), residuals and eigenvalues= 416 1.16E-13 2.12E-13 3.62E-13 3.48E-13 4.02E-13 1.11E-13 2.69E-13 5.52E-13 417 3.14E-13 8.34E-10 3.68E-07 418 -1.4312E-01 1.7822E-01 2.0775E-01 2.1408E-01 3.7251E-01 5.2351E-01 419 5.4364E-01 5.5342E-01 6.6235E-01 7.4511E-01 7.8760E-01 420 prteigrs : nnsclo,ikpt= 30 24 max resid (incl. the buffer)= 3.68299E-07 421 Non-SCF case, kpt 25 ( 0.11111 0.11111 0.00000), residuals and eigenvalues= 422 2.04E-13 9.41E-14 1.63E-13 6.77E-14 1.49E-13 1.91E-13 1.91E-13 9.79E-13 423 6.94E-13 2.86E-07 7.92E-06 424 -1.5629E-01 1.9448E-01 2.0882E-01 2.3969E-01 3.5935E-01 5.1480E-01 425 5.4920E-01 5.7516E-01 6.4014E-01 7.8375E-01 8.0862E-01 426 prteigrs : nnsclo,ikpt= 30 25 max resid (incl. the buffer)= 7.91579E-06 427 Non-SCF case, kpt 26 ( 0.08333 0.08333 0.00000), residuals and eigenvalues= 428 2.86E-13 4.99E-13 2.06E-13 1.07E-13 1.98E-13 1.53E-13 1.84E-13 2.42E-13 429 1.31E-13 3.66E-08 1.71E-05 430 -1.6667E-01 1.8446E-01 2.3934E-01 2.6253E-01 3.4900E-01 5.1055E-01 431 5.4210E-01 6.0453E-01 6.1227E-01 7.9283E-01 8.1887E-01 432 prteigrs : nnsclo,ikpt= 30 26 max resid (incl. the buffer)= 1.70600E-05 433 Non-SCF case, kpt 27 ( 0.05556 0.05556 0.00000), residuals and eigenvalues= 434 2.44E-13 8.86E-13 6.53E-13 4.88E-13 5.04E-13 3.70E-13 1.57E-13 6.57E-13 435 5.00E-13 4.51E-10 1.20E-04 436 -1.7413E-01 1.7706E-01 2.6649E-01 2.8115E-01 3.4179E-01 5.0872E-01 437 5.2956E-01 5.8928E-01 6.2766E-01 7.5986E-01 8.4542E-01 438 prteigrs : nnsclo,ikpt= 30 27 max resid (incl. the buffer)= 1.20237E-04 439 Non-SCF case, kpt 28 ( 0.02778 0.02778 0.00000), residuals and eigenvalues= 440 1.08E-13 2.14E-13 2.46E-13 2.19E-13 8.21E-14 3.86E-13 2.39E-13 8.33E-14 441 8.94E-13 3.05E-11 1.87E-05 442 -1.7857E-01 1.7291E-01 2.8877E-01 2.9293E-01 3.3762E-01 5.0904E-01 443 5.1607E-01 5.7726E-01 6.4549E-01 7.3720E-01 8.6174E-01 444 prteigrs : nnsclo,ikpt= 30 28 max resid (incl. the buffer)= 1.87222E-05 445 Non-SCF case, kpt 29 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 446 1.73E-13 5.84E-14 2.96E-13 1.84E-13 4.98E-13 9.30E-14 1.61E-13 4.76E-13 447 1.10E-13 8.42E-13 1.22E-11 448 -1.8002E-01 1.7145E-01 2.9801E-01 2.9801E-01 3.3630E-01 5.0991E-01 449 5.0991E-01 5.7367E-01 6.5094E-01 7.2899E-01 8.6971E-01 450 prteigrs : nnsclo,ikpt= 30 29 max resid (incl. the buffer)= 1.21831E-11 451 Non-SCF case, kpt 30 ( 0.00000 0.00000 0.06250), residuals and eigenvalues= 452 1.94E-13 2.29E-13 3.80E-13 1.59E-13 4.15E-13 8.12E-14 7.29E-14 1.95E-13 453 1.79E-13 3.84E-13 1.08E-08 454 -1.7877E-01 1.6054E-01 2.9852E-01 2.9852E-01 3.5009E-01 5.1038E-01 455 5.1038E-01 5.7386E-01 6.5026E-01 7.3021E-01 8.5689E-01 456 prteigrs : nnsclo,ikpt= 30 30 max resid (incl. the buffer)= 1.08210E-08 457 Non-SCF case, kpt 31 ( 0.00000 0.00000 0.12500), residuals and eigenvalues= 458 3.59E-13 1.03E-13 4.63E-13 1.45E-13 2.89E-13 2.22E-13 7.51E-13 4.08E-13 459 3.82E-13 6.38E-11 4.26E-08 460 -1.7511E-01 1.3488E-01 2.9956E-01 2.9956E-01 3.8407E-01 5.1167E-01 461 5.1167E-01 5.7338E-01 6.4626E-01 7.3379E-01 8.2919E-01 462 prteigrs : nnsclo,ikpt= 30 31 max resid (incl. the buffer)= 4.26017E-08 463 Non-SCF case, kpt 32 ( 0.00000 0.00000 0.18750), residuals and eigenvalues= 464 1.25E-13 8.71E-13 6.26E-13 2.77E-13 1.22E-13 6.37E-13 2.41E-13 2.22E-13 465 9.32E-13 9.25E-10 1.77E-08 466 -1.6911E-01 1.0587E-01 3.0179E-01 3.0179E-01 4.2903E-01 5.1402E-01 467 5.1402E-01 5.7363E-01 6.4406E-01 7.3964E-01 7.9936E-01 468 prteigrs : nnsclo,ikpt= 30 32 max resid (incl. the buffer)= 1.77143E-08 469 Non-SCF case, kpt 33 ( 0.00000 0.00000 0.25000), residuals and eigenvalues= 470 6.02E-13 7.04E-14 7.53E-13 1.68E-13 3.32E-13 2.07E-13 2.55E-13 2.70E-13 471 3.68E-13 3.78E-06 1.13E-10 472 -1.6122E-01 7.6120E-02 3.0594E-01 3.0594E-01 4.7919E-01 5.1697E-01 473 5.1697E-01 5.7449E-01 6.4495E-01 7.4734E-01 7.7207E-01 474 prteigrs : nnsclo,ikpt= 30 33 max resid (incl. the buffer)= 3.78411E-06 475 Non-SCF case, kpt 34 ( 0.00000 0.00000 0.31250), residuals and eigenvalues= 476 4.13E-13 9.50E-13 3.61E-13 1.52E-13 2.57E-13 3.74E-13 7.01E-13 6.68E-13 477 3.10E-13 2.00E-12 1.63E-05 478 -1.5200E-01 4.8700E-02 3.0870E-01 3.0870E-01 5.2086E-01 5.2086E-01 479 5.3144E-01 5.7535E-01 6.4163E-01 7.4934E-01 7.5291E-01 480 prteigrs : nnsclo,ikpt= 30 34 max resid (incl. the buffer)= 1.63395E-05 481 Non-SCF case, kpt 35 ( 0.00000 0.00000 0.37500), residuals and eigenvalues= 482 4.03E-13 4.12E-14 2.96E-13 8.31E-13 1.29E-13 1.68E-13 1.40E-13 2.48E-13 483 6.77E-13 1.54E-12 7.92E-07 484 -1.4279E-01 2.6129E-02 3.1111E-01 3.1111E-01 5.2322E-01 5.2322E-01 485 5.7617E-01 5.8284E-01 6.3887E-01 7.3234E-01 7.3235E-01 486 prteigrs : nnsclo,ikpt= 30 35 max resid (incl. the buffer)= 7.91815E-07 487 Non-SCF case, kpt 36 ( 0.00000 0.00000 0.43750), residuals and eigenvalues= 488 3.59E-13 9.92E-13 2.10E-13 8.06E-13 7.35E-13 3.40E-13 3.90E-13 2.42E-13 489 7.80E-13 1.59E-09 3.79E-08 490 -1.3568E-01 1.0498E-02 3.1276E-01 3.1276E-01 5.2402E-01 5.2402E-01 491 5.7669E-01 6.2526E-01 6.3722E-01 7.2183E-01 7.2183E-01 492 prteigrs : nnsclo,ikpt= 30 36 max resid (incl. the buffer)= 3.79494E-08 493 Non-SCF case, kpt 37 ( 0.00000 0.00000 0.50000), residuals and eigenvalues= 494 1.28E-13 8.35E-14 3.64E-13 4.52E-13 1.66E-13 1.31E-13 5.37E-13 8.18E-13 495 1.70E-13 2.07E-10 2.45E-08 496 -1.3284E-01 4.7586E-03 3.1323E-01 3.1323E-01 5.2455E-01 5.2455E-01 497 5.7397E-01 6.3660E-01 6.4305E-01 7.1826E-01 7.1826E-01 498 prteigrs : nnsclo,ikpt= 30 37 max resid (incl. the buffer)= 2.44595E-08 499 Non-SCF case, kpt 38 ( 0.05000 0.00000 0.50000), residuals and eigenvalues= 500 6.78E-14 6.41E-13 2.04E-13 1.86E-13 5.80E-13 1.58E-13 4.23E-13 9.63E-13 501 1.72E-13 4.72E-09 1.43E-08 502 -1.3142E-01 6.5928E-03 3.0299E-01 3.0805E-01 5.2426E-01 5.3203E-01 503 5.5995E-01 6.4041E-01 6.4432E-01 7.0890E-01 7.2029E-01 504 prteigrs : nnsclo,ikpt= 30 38 max resid (incl. the buffer)= 1.43486E-08 505 Non-SCF case, kpt 39 ( 0.10000 0.00000 0.50000), residuals and eigenvalues= 506 1.69E-13 1.63E-13 7.01E-13 4.52E-13 8.60E-13 3.30E-13 1.94E-13 6.57E-13 507 2.57E-13 7.82E-13 5.77E-13 508 -1.2716E-01 1.2132E-02 2.8115E-01 2.9667E-01 5.2259E-01 5.2663E-01 509 5.5281E-01 6.4777E-01 6.5307E-01 6.9001E-01 7.1330E-01 510 Non-SCF case, kpt 40 ( 0.15000 0.00000 0.50000), residuals and eigenvalues= 511 5.39E-13 1.92E-13 3.08E-13 7.41E-14 1.23E-13 7.30E-13 2.57E-13 7.02E-13 512 3.15E-13 2.67E-13 9.23E-13 513 -1.1983E-01 2.1465E-02 2.5094E-01 2.8088E-01 4.8557E-01 5.1971E-01 514 5.8421E-01 6.5267E-01 6.7012E-01 6.7358E-01 6.9715E-01 515 Non-SCF case, kpt 41 ( 0.20000 0.00000 0.50000), residuals and eigenvalues= 516 1.13E-13 2.46E-13 8.77E-13 7.95E-14 3.57E-13 2.81E-13 5.10E-13 4.52E-13 517 3.72E-13 1.03E-12 2.65E-12 518 -1.0961E-01 3.4066E-02 2.1611E-01 2.6530E-01 4.4133E-01 5.1294E-01 519 6.2223E-01 6.5053E-01 6.5184E-01 6.8733E-01 6.9973E-01 520 prteigrs : nnsclo,ikpt= 30 41 max resid (incl. the buffer)= 2.65084E-12 521 Non-SCF case, kpt 42 ( 0.25000 0.00000 0.50000), residuals and eigenvalues= 522 1.34E-13 4.75E-13 1.07E-13 1.33E-13 1.27E-13 3.79E-13 2.09E-13 4.50E-13 523 3.24E-13 1.27E-11 2.19E-11 524 -9.6629E-02 5.0046E-02 1.7919E-01 2.5046E-01 3.9682E-01 5.0545E-01 525 6.3600E-01 6.3747E-01 6.6535E-01 6.9331E-01 7.2631E-01 526 prteigrs : nnsclo,ikpt= 30 42 max resid (incl. the buffer)= 2.18986E-11 527 Non-SCF case, kpt 43 ( 0.30000 0.00000 0.50000), residuals and eigenvalues= 528 2.37E-13 1.54E-13 2.27E-13 1.46E-13 1.75E-13 9.69E-14 4.17E-13 1.00E-12 529 5.76E-13 2.59E-13 5.60E-12 530 -8.0736E-02 6.9149E-02 1.4265E-01 2.3726E-01 3.5342E-01 4.9854E-01 531 6.2210E-01 6.2287E-01 7.0612E-01 7.1101E-01 7.5506E-01 532 prteigrs : nnsclo,ikpt= 30 43 max resid (incl. the buffer)= 5.59722E-12 533 Non-SCF case, kpt 44 ( 0.35000 0.00000 0.50000), residuals and eigenvalues= 534 1.56E-13 1.98E-13 6.23E-13 3.20E-13 2.22E-13 7.95E-14 4.90E-13 6.00E-13 535 3.70E-13 5.36E-12 3.48E-10 536 -6.2057E-02 9.0913E-02 1.0740E-01 2.2637E-01 3.1196E-01 4.9276E-01 537 6.0845E-01 6.1258E-01 7.2188E-01 7.5880E-01 7.8366E-01 538 prteigrs : nnsclo,ikpt= 30 44 max resid (incl. the buffer)= 3.47875E-10 539 Non-SCF case, kpt 45 ( 0.40000 0.00000 0.50000), residuals and eigenvalues= 540 4.36E-13 3.84E-13 3.18E-13 1.24E-13 3.50E-13 1.48E-13 7.62E-13 2.09E-13 541 5.43E-13 3.92E-09 8.60E-09 542 -4.0705E-02 7.3952E-02 1.1450E-01 2.1878E-01 2.7447E-01 4.8848E-01 543 5.9866E-01 6.0523E-01 7.3833E-01 8.0523E-01 8.1078E-01 544 prteigrs : nnsclo,ikpt= 30 45 max resid (incl. the buffer)= 8.59640E-09 545 Non-SCF case, kpt 46 ( 0.45000 0.00000 0.50000), residuals and eigenvalues= 546 2.69E-13 2.93E-13 1.69E-13 1.90E-13 6.70E-13 7.26E-13 1.82E-13 7.41E-13 547 5.61E-13 9.08E-08 4.90E-06 548 -1.7339E-02 4.3653E-02 1.3705E-01 2.1427E-01 2.4383E-01 4.8622E-01 549 5.9313E-01 6.0081E-01 7.5268E-01 8.3317E-01 8.4422E-01 550 prteigrs : nnsclo,ikpt= 30 46 max resid (incl. the buffer)= 4.89926E-06 551 Non-SCF case, kpt 47 ( 0.50000 0.00000 0.50000), residuals and eigenvalues= 552 4.95E-14 3.32E-13 1.24E-13 1.21E-13 1.78E-13 3.56E-13 9.16E-13 7.30E-13 553 7.37E-13 6.69E-08 5.67E-08 554 -5.1669E-05 2.3333E-02 1.4813E-01 2.1258E-01 2.2976E-01 4.8527E-01 555 5.9105E-01 5.9934E-01 7.5796E-01 8.4349E-01 8.5419E-01 556 prteigrs : nnsclo,ikpt= 30 47 max resid (incl. the buffer)= 6.68998E-08 557 Non-SCF case, kpt 48 ( 0.47222 0.05556 0.50000), residuals and eigenvalues= 558 1.37E-13 8.32E-13 7.06E-13 7.09E-14 4.38E-13 5.68E-13 3.02E-13 5.96E-13 559 5.40E-13 1.27E-06 1.47E-06 560 1.3506E-03 2.4962E-02 1.4986E-01 2.0486E-01 2.3024E-01 4.9571E-01 561 5.4511E-01 6.4775E-01 7.5956E-01 8.3537E-01 8.3866E-01 562 prteigrs : nnsclo,ikpt= 30 48 max resid (incl. the buffer)= 1.47491E-06 563 Non-SCF case, kpt 49 ( 0.44444 0.11111 0.50000), residuals and eigenvalues= 564 1.63E-13 3.62E-13 9.92E-14 2.69E-13 1.45E-13 7.95E-13 3.20E-13 5.21E-13 565 5.70E-13 9.77E-10 8.46E-09 566 4.9155E-03 2.8573E-02 1.5460E-01 1.8444E-01 2.3120E-01 4.9927E-01 567 5.2386E-01 7.0002E-01 7.6252E-01 8.1091E-01 8.2221E-01 568 prteigrs : nnsclo,ikpt= 30 49 max resid (incl. the buffer)= 8.45775E-09 569 Non-SCF case, kpt 50 ( 0.41667 0.16667 0.50000), residuals and eigenvalues= 570 1.32E-13 5.83E-13 3.36E-13 9.81E-14 5.16E-13 1.65E-13 7.14E-13 6.15E-13 571 7.43E-13 4.37E-13 1.21E-12 572 1.1047E-02 3.4406E-02 1.5702E-01 1.6257E-01 2.3154E-01 4.5937E-01 573 5.6391E-01 7.4717E-01 7.6752E-01 7.8647E-01 7.9826E-01 574 prteigrs : nnsclo,ikpt= 30 50 max resid (incl. the buffer)= 1.21403E-12 575 Non-SCF case, kpt 51 ( 0.38889 0.22222 0.50000), residuals and eigenvalues= 576 2.96E-13 2.79E-13 2.96E-13 5.02E-13 1.75E-13 7.06E-13 3.55E-13 5.64E-13 577 4.10E-13 4.09E-13 6.91E-13 578 1.9731E-02 4.1993E-02 1.2822E-01 1.7379E-01 2.2921E-01 4.2790E-01 579 6.1080E-01 7.6445E-01 7.7038E-01 7.7430E-01 7.7979E-01 580 Non-SCF case, kpt 52 ( 0.36111 0.27778 0.50000), residuals and eigenvalues= 581 4.73E-13 1.70E-13 1.90E-13 2.47E-13 1.20E-13 2.40E-13 4.32E-13 9.56E-13 582 7.99E-13 9.92E-13 3.89E-12 583 3.0820E-02 4.8628E-02 1.0086E-01 1.8811E-01 2.2098E-01 4.0804E-01 584 6.6026E-01 7.4038E-01 7.4128E-01 7.8184E-01 7.9103E-01 585 prteigrs : nnsclo,ikpt= 30 52 max resid (incl. the buffer)= 3.89308E-12 586 Non-SCF case, kpt 53 ( 0.33333 0.33333 0.50000), residuals and eigenvalues= 587 1.74E-13 2.52E-13 1.01E-13 5.01E-13 1.05E-13 9.15E-14 6.17E-13 7.18E-13 588 2.33E-13 8.96E-13 2.34E-13 589 4.4398E-02 4.4398E-02 8.8794E-02 2.0579E-01 2.0579E-01 4.0155E-01 590 7.0218E-01 7.2026E-01 7.2026E-01 7.8997E-01 7.8997E-01 591 Non-SCF case, kpt 54 ( 0.30556 0.30556 0.50000), residuals and eigenvalues= 592 1.32E-13 6.78E-14 7.53E-13 3.35E-13 3.01E-13 1.03E-13 3.47E-13 5.04E-13 593 4.35E-13 6.30E-13 7.90E-13 594 2.3309E-02 6.0041E-02 9.7002E-02 1.8380E-01 2.2626E-01 4.0718E-01 595 6.7767E-01 6.9875E-01 7.6345E-01 7.7891E-01 7.9539E-01 596 Non-SCF case, kpt 55 ( 0.27778 0.27778 0.50000), residuals and eigenvalues= 597 1.20E-13 2.86E-13 2.84E-13 5.48E-13 9.64E-14 6.65E-13 4.61E-13 5.68E-13 598 7.87E-13 7.50E-12 4.56E-11 599 -1.4887E-03 7.8421E-02 1.1377E-01 1.5871E-01 2.4948E-01 4.2212E-01 600 6.5015E-01 6.8050E-01 7.6377E-01 7.9605E-01 8.0619E-01 601 prteigrs : nnsclo,ikpt= 30 55 max resid (incl. the buffer)= 4.56211E-11 602 Non-SCF case, kpt 56 ( 0.25000 0.25000 0.50000), residuals and eigenvalues= 603 1.65E-13 5.12E-13 1.91E-13 1.87E-13 4.59E-13 1.04E-13 7.10E-13 1.47E-13 604 2.48E-13 6.88E-13 6.37E-11 605 -2.5599E-02 9.8640E-02 1.3280E-01 1.3317E-01 2.7597E-01 4.4372E-01 606 6.2424E-01 6.6202E-01 7.4639E-01 7.9271E-01 8.3440E-01 607 prteigrs : nnsclo,ikpt= 30 56 max resid (incl. the buffer)= 6.36551E-11 608 Non-SCF case, kpt 57 ( 0.22222 0.22222 0.50000), residuals and eigenvalues= 609 1.08E-13 7.19E-13 5.11E-13 4.73E-13 1.20E-13 1.84E-13 8.36E-13 5.08E-13 610 3.61E-13 2.95E-12 1.81E-08 611 -4.7491E-02 1.0800E-01 1.2081E-01 1.5552E-01 3.0555E-01 4.7031E-01 612 6.0072E-01 6.4522E-01 7.2883E-01 7.8533E-01 8.4979E-01 613 prteigrs : nnsclo,ikpt= 30 57 max resid (incl. the buffer)= 1.80742E-08 614 Non-SCF case, kpt 58 ( 0.19444 0.19444 0.50000), residuals and eigenvalues= 615 2.93E-13 1.42E-13 8.77E-14 3.97E-13 1.55E-13 6.69E-13 5.14E-13 2.11E-13 616 2.77E-13 6.01E-12 6.65E-06 617 -6.7317E-02 8.5087E-02 1.4567E-01 1.7990E-01 3.3866E-01 5.0079E-01 618 5.8041E-01 6.3004E-01 7.1181E-01 7.7612E-01 8.3332E-01 619 prteigrs : nnsclo,ikpt= 30 58 max resid (incl. the buffer)= 6.65062E-06 620 Non-SCF case, kpt 59 ( 0.16667 0.16667 0.50000), residuals and eigenvalues= 621 1.75E-13 2.32E-13 1.21E-13 3.74E-13 2.49E-13 4.04E-13 2.56E-13 5.73E-13 622 4.38E-13 3.95E-13 3.21E-10 623 -8.4687E-02 6.4469E-02 1.7227E-01 2.0497E-01 3.7395E-01 5.3420E-01 624 5.6290E-01 6.1515E-01 6.9573E-01 7.6504E-01 7.8737E-01 625 prteigrs : nnsclo,ikpt= 30 59 max resid (incl. the buffer)= 3.21490E-10 626 Non-SCF case, kpt 60 ( 0.13889 0.13889 0.50000), residuals and eigenvalues= 627 8.29E-14 1.37E-13 3.79E-13 1.64E-13 3.04E-13 3.61E-13 8.46E-13 2.75E-13 628 7.48E-13 2.48E-10 3.56E-10 629 -9.9381E-02 4.6637E-02 2.0036E-01 2.3070E-01 4.1176E-01 5.4900E-01 630 5.6977E-01 6.0050E-01 6.8158E-01 7.4463E-01 7.5430E-01 631 prteigrs : nnsclo,ikpt= 30 60 max resid (incl. the buffer)= 3.56282E-10 632 Non-SCF case, kpt 61 ( 0.11111 0.11111 0.50000), residuals and eigenvalues= 633 1.75E-13 2.24E-13 5.84E-13 5.42E-13 3.67E-13 3.44E-13 5.65E-13 5.48E-13 634 5.39E-13 1.50E-11 3.86E-10 635 -1.1142E-01 3.1883E-02 2.2999E-01 2.5510E-01 4.5209E-01 5.3819E-01 636 5.8395E-01 6.0633E-01 6.7028E-01 7.0667E-01 7.4480E-01 637 prteigrs : nnsclo,ikpt= 30 61 max resid (incl. the buffer)= 3.86276E-10 638 Non-SCF case, kpt 62 ( 0.08333 0.08333 0.50000), residuals and eigenvalues= 639 2.94E-13 1.43E-13 7.48E-14 1.97E-13 1.74E-13 2.31E-13 2.52E-13 8.92E-13 640 4.31E-13 5.79E-13 1.23E-10 641 -1.2089E-01 2.0194E-02 2.5855E-01 2.7717E-01 4.9235E-01 5.3097E-01 642 5.6616E-01 6.3952E-01 6.6459E-01 6.7434E-01 7.3615E-01 643 prteigrs : nnsclo,ikpt= 30 62 max resid (incl. the buffer)= 1.22998E-10 644 Non-SCF case, kpt 63 ( 0.05556 0.05556 0.50000), residuals and eigenvalues= 645 1.88E-13 1.63E-13 4.67E-13 1.92E-13 3.02E-13 5.31E-13 5.03E-13 4.09E-13 646 3.45E-13 1.38E-11 1.04E-09 647 -1.2750E-01 1.1700E-02 2.8452E-01 2.9644E-01 5.2641E-01 5.2980E-01 648 5.4796E-01 6.4730E-01 6.5223E-01 6.8382E-01 7.2802E-01 649 prteigrs : nnsclo,ikpt= 30 63 max resid (incl. the buffer)= 1.04294E-09 650 Non-SCF case, kpt 64 ( 0.02778 0.02778 0.50000), residuals and eigenvalues= 651 7.49E-14 6.00E-13 1.92E-13 2.90E-13 4.99E-13 4.96E-13 3.02E-13 2.03E-13 652 3.09E-13 1.11E-10 4.56E-09 653 -1.3154E-01 6.4571E-03 3.0375E-01 3.0828E-01 5.2452E-01 5.3106E-01 654 5.6093E-01 6.4010E-01 6.4422E-01 7.0852E-01 7.2154E-01 655 prteigrs : nnsclo,ikpt= 30 64 max resid (incl. the buffer)= 4.55943E-09 656 Non-SCF case, kpt 65 ( 0.00000 0.00000 0.50000), residuals and eigenvalues= 657 1.28E-13 8.35E-14 3.64E-13 4.52E-13 1.66E-13 1.31E-13 5.37E-13 8.18E-13 658 1.70E-13 2.07E-10 2.45E-08 659 -1.3284E-01 4.7586E-03 3.1323E-01 3.1323E-01 5.2455E-01 5.2455E-01 660 5.7397E-01 6.3660E-01 6.4305E-01 7.1826E-01 7.1826E-01 661 prteigrs : nnsclo,ikpt= 30 65 max resid (incl. the buffer)= 2.44595E-08 662 Non-SCF case, kpt 66 ( 0.05000 0.00000 0.50000), residuals and eigenvalues= 663 6.78E-14 6.41E-13 2.04E-13 1.86E-13 5.80E-13 1.58E-13 4.23E-13 9.63E-13 664 1.72E-13 4.72E-09 1.43E-08 665 -1.3142E-01 6.5928E-03 3.0299E-01 3.0805E-01 5.2426E-01 5.3203E-01 666 5.5995E-01 6.4041E-01 6.4432E-01 7.0890E-01 7.2029E-01 667 prteigrs : nnsclo,ikpt= 30 66 max resid (incl. the buffer)= 1.43486E-08 668 Non-SCF case, kpt 67 ( 0.10000 0.00000 0.50000), residuals and eigenvalues= 669 1.69E-13 1.63E-13 7.01E-13 4.52E-13 8.60E-13 3.30E-13 1.94E-13 6.57E-13 670 2.57E-13 7.82E-13 5.77E-13 671 -1.2716E-01 1.2132E-02 2.8115E-01 2.9667E-01 5.2259E-01 5.2663E-01 672 5.5281E-01 6.4777E-01 6.5307E-01 6.9001E-01 7.1330E-01 673 Non-SCF case, kpt 68 ( 0.15000 0.00000 0.50000), residuals and eigenvalues= 674 5.39E-13 1.92E-13 3.08E-13 7.41E-14 1.23E-13 7.30E-13 2.57E-13 7.02E-13 675 3.15E-13 2.67E-13 9.23E-13 676 -1.1983E-01 2.1465E-02 2.5094E-01 2.8088E-01 4.8557E-01 5.1971E-01 677 5.8421E-01 6.5267E-01 6.7012E-01 6.7358E-01 6.9715E-01 678 Non-SCF case, kpt 69 ( 0.20000 0.00000 0.50000), residuals and eigenvalues= 679 1.13E-13 2.46E-13 8.77E-13 7.95E-14 3.57E-13 2.81E-13 5.10E-13 4.52E-13 680 3.72E-13 1.03E-12 2.65E-12 681 -1.0961E-01 3.4066E-02 2.1611E-01 2.6530E-01 4.4133E-01 5.1294E-01 682 6.2223E-01 6.5053E-01 6.5184E-01 6.8733E-01 6.9973E-01 683 prteigrs : nnsclo,ikpt= 30 69 max resid (incl. the buffer)= 2.65084E-12 684 Non-SCF case, kpt 70 ( 0.25000 0.00000 0.50000), residuals and eigenvalues= 685 1.34E-13 4.75E-13 1.07E-13 1.33E-13 1.27E-13 3.79E-13 2.09E-13 4.50E-13 686 3.24E-13 1.27E-11 2.19E-11 687 -9.6629E-02 5.0046E-02 1.7919E-01 2.5046E-01 3.9682E-01 5.0545E-01 688 6.3600E-01 6.3747E-01 6.6535E-01 6.9331E-01 7.2631E-01 689 prteigrs : nnsclo,ikpt= 30 70 max resid (incl. the buffer)= 2.18986E-11 690 Non-SCF case, kpt 71 ( 0.30000 0.00000 0.50000), residuals and eigenvalues= 691 2.37E-13 1.54E-13 2.27E-13 1.46E-13 1.75E-13 9.69E-14 4.17E-13 1.00E-12 692 5.76E-13 2.59E-13 5.60E-12 693 -8.0736E-02 6.9149E-02 1.4265E-01 2.3726E-01 3.5342E-01 4.9854E-01 694 6.2210E-01 6.2287E-01 7.0612E-01 7.1101E-01 7.5506E-01 695 prteigrs : nnsclo,ikpt= 30 71 max resid (incl. the buffer)= 5.59722E-12 696 Non-SCF case, kpt 72 ( 0.35000 0.00000 0.50000), residuals and eigenvalues= 697 1.56E-13 1.98E-13 6.23E-13 3.20E-13 2.22E-13 7.95E-14 4.90E-13 6.00E-13 698 3.70E-13 5.36E-12 3.48E-10 699 -6.2057E-02 9.0913E-02 1.0740E-01 2.2637E-01 3.1196E-01 4.9276E-01 700 6.0845E-01 6.1258E-01 7.2188E-01 7.5880E-01 7.8366E-01 701 prteigrs : nnsclo,ikpt= 30 72 max resid (incl. the buffer)= 3.47875E-10 702 Non-SCF case, kpt 73 ( 0.40000 0.00000 0.50000), residuals and eigenvalues= 703 4.36E-13 3.84E-13 3.18E-13 1.24E-13 3.50E-13 1.48E-13 7.62E-13 2.09E-13 704 5.43E-13 3.92E-09 8.60E-09 705 -4.0705E-02 7.3952E-02 1.1450E-01 2.1878E-01 2.7447E-01 4.8848E-01 706 5.9866E-01 6.0523E-01 7.3833E-01 8.0523E-01 8.1078E-01 707 prteigrs : nnsclo,ikpt= 30 73 max resid (incl. the buffer)= 8.59640E-09 708 Non-SCF case, kpt 74 ( 0.45000 0.00000 0.50000), residuals and eigenvalues= 709 2.69E-13 2.93E-13 1.69E-13 1.90E-13 6.70E-13 7.26E-13 1.82E-13 7.41E-13 710 5.61E-13 9.08E-08 4.90E-06 711 -1.7339E-02 4.3653E-02 1.3705E-01 2.1427E-01 2.4383E-01 4.8622E-01 712 5.9313E-01 6.0081E-01 7.5268E-01 8.3317E-01 8.4422E-01 713 prteigrs : nnsclo,ikpt= 30 74 max resid (incl. the buffer)= 4.89926E-06 714 Non-SCF case, kpt 75 ( 0.50000 0.00000 0.50000), residuals and eigenvalues= 715 4.95E-14 3.32E-13 1.24E-13 1.21E-13 1.78E-13 3.56E-13 9.16E-13 7.30E-13 716 7.37E-13 6.69E-08 5.67E-08 717 -5.1669E-05 2.3333E-02 1.4813E-01 2.1258E-01 2.2976E-01 4.8527E-01 718 5.9105E-01 5.9934E-01 7.5796E-01 8.4349E-01 8.5419E-01 719 prteigrs : nnsclo,ikpt= 30 75 max resid (incl. the buffer)= 6.68998E-08 720 Non-SCF case, kpt 76 ( 0.50000 0.00000 0.43750), residuals and eigenvalues= 721 8.21E-13 7.89E-13 4.38E-13 1.31E-13 1.24E-13 2.31E-13 3.58E-13 3.73E-13 722 6.48E-13 5.83E-09 2.14E-05 723 -1.8838E-03 2.2066E-02 1.5278E-01 2.1228E-01 2.3412E-01 4.8226E-01 724 5.9561E-01 6.0255E-01 7.3855E-01 8.1208E-01 8.6186E-01 725 prteigrs : nnsclo,ikpt= 30 76 max resid (incl. the buffer)= 2.13562E-05 726 Non-SCF case, kpt 77 ( 0.50000 0.00000 0.37500), residuals and eigenvalues= 727 1.26E-13 5.89E-13 2.87E-13 4.35E-14 3.00E-13 3.60E-13 2.23E-13 6.66E-13 728 9.33E-13 1.82E-10 1.18E-06 729 -7.2990E-03 1.7233E-02 1.6475E-01 2.1104E-01 2.4666E-01 4.7475E-01 730 6.0727E-01 6.1206E-01 6.9491E-01 7.7066E-01 8.5802E-01 731 prteigrs : nnsclo,ikpt= 30 77 max resid (incl. the buffer)= 1.17950E-06 732 Non-SCF case, kpt 78 ( 0.50000 0.00000 0.31250), residuals and eigenvalues= 733 2.26E-13 8.17E-13 6.28E-14 6.12E-14 3.73E-13 1.32E-13 9.84E-13 6.58E-13 734 3.34E-13 2.70E-12 1.48E-06 735 -1.4370E-02 1.1006E-02 1.8378E-01 2.0950E-01 2.6616E-01 4.6516E-01 736 6.2051E-01 6.2768E-01 6.4663E-01 7.2989E-01 8.5512E-01 737 prteigrs : nnsclo,ikpt= 30 78 max resid (incl. the buffer)= 1.47755E-06 738 Non-SCF case, kpt 79 ( 0.50000 0.00000 0.25000), residuals and eigenvalues= 739 1.71E-13 4.94E-14 6.01E-14 1.65E-13 1.09E-13 3.10E-13 6.51E-13 4.33E-13 740 9.90E-13 5.43E-13 7.02E-07 741 -2.1463E-02 4.3418E-03 2.0680E-01 2.0756E-01 2.9025E-01 4.5536E-01 742 5.9846E-01 6.2270E-01 6.4882E-01 7.0129E-01 8.5187E-01 743 prteigrs : nnsclo,ikpt= 30 79 max resid (incl. the buffer)= 7.01656E-07 744 Non-SCF case, kpt 80 ( 0.50000 0.00000 0.18750), residuals and eigenvalues= 745 2.59E-13 2.02E-13 2.54E-13 1.01E-13 1.60E-13 1.58E-13 7.30E-13 2.69E-13 746 6.94E-13 9.40E-13 4.79E-07 747 -2.7688E-02 -1.6030E-03 2.0471E-01 2.3402E-01 3.1868E-01 4.4633E-01 748 5.5290E-01 6.0150E-01 6.7505E-01 7.0017E-01 8.4899E-01 749 prteigrs : nnsclo,ikpt= 30 80 max resid (incl. the buffer)= 4.79434E-07 750 Non-SCF case, kpt 81 ( 0.50000 0.00000 0.12500), residuals and eigenvalues= 751 1.94E-13 2.96E-13 5.20E-14 8.50E-14 1.79E-13 2.50E-13 2.64E-13 1.82E-13 752 4.40E-13 5.70E-13 1.74E-04 753 -3.2470E-02 -6.3331E-03 2.0298E-01 2.5988E-01 3.4859E-01 4.3764E-01 754 5.1271E-01 5.6880E-01 7.0573E-01 7.1351E-01 8.6215E-01 755 prteigrs : nnsclo,ikpt= 30 81 max resid (incl. the buffer)= 1.74091E-04 756 Non-SCF case, kpt 82 ( 0.50000 0.00000 0.06250), residuals and eigenvalues= 757 5.01E-13 2.17E-13 8.77E-14 3.13E-13 1.14E-13 2.38E-13 5.05E-13 6.36E-13 758 4.90E-13 2.72E-13 1.05E-07 759 -3.5541E-02 -9.4715E-03 2.0126E-01 2.7999E-01 3.7676E-01 4.2764E-01 760 4.8290E-01 5.4094E-01 7.2611E-01 7.3973E-01 8.2548E-01 761 prteigrs : nnsclo,ikpt= 30 82 max resid (incl. the buffer)= 1.04585E-07 762 Non-SCF case, kpt 83 ( 0.50000 0.00000 0.00000), residuals and eigenvalues= 763 4.33E-13 9.89E-14 2.97E-13 3.53E-13 9.45E-14 7.78E-13 5.23E-13 2.27E-13 764 9.94E-13 5.07E-11 4.99E-11 765 -3.6419E-02 -1.0284E-02 2.0136E-01 2.8919E-01 3.9314E-01 4.1954E-01 766 4.7153E-01 5.2988E-01 7.3141E-01 7.6680E-01 7.9574E-01 767 prteigrs : nnsclo,ikpt= 30 83 max resid (incl. the buffer)= 5.06962E-11 768 Non-SCF case, kpt 84 ( 0.47222 0.05556 0.00000), residuals and eigenvalues= 769 1.54E-13 5.64E-14 4.76E-13 1.46E-13 3.26E-13 7.96E-14 3.65E-13 3.42E-13 770 7.44E-13 1.01E-11 7.87E-07 771 -3.5231E-02 -9.1548E-03 1.9167E-01 2.9020E-01 3.9230E-01 4.3001E-01 772 4.7240E-01 5.3180E-01 7.0700E-01 7.5768E-01 8.2428E-01 773 prteigrs : nnsclo,ikpt= 30 84 max resid (incl. the buffer)= 7.86512E-07 774 Non-SCF case, kpt 85 ( 0.44444 0.11111 0.00000), residuals and eigenvalues= 775 2.12E-13 1.64E-13 5.66E-14 9.26E-14 4.60E-13 3.70E-13 1.94E-13 3.30E-13 776 7.87E-13 4.60E-13 8.55E-08 777 -3.1319E-02 -5.2059E-03 1.6755E-01 2.9508E-01 3.9012E-01 4.5589E-01 778 4.7519E-01 5.3841E-01 6.7028E-01 7.3635E-01 8.1855E-01 779 prteigrs : nnsclo,ikpt= 30 85 max resid (incl. the buffer)= 8.54600E-08 780 Non-SCF case, kpt 86 ( 0.41667 0.16667 0.00000), residuals and eigenvalues= 781 1.86E-13 2.05E-13 1.35E-13 9.90E-14 1.30E-13 2.09E-13 2.67E-13 2.00E-13 782 4.53E-13 1.01E-12 2.63E-08 783 -2.4751E-02 1.1138E-03 1.3660E-01 3.0411E-01 3.8584E-01 4.7987E-01 784 4.8440E-01 5.5249E-01 6.3792E-01 7.1261E-01 7.9680E-01 785 prteigrs : nnsclo,ikpt= 30 86 max resid (incl. the buffer)= 2.62791E-08 786 Non-SCF case, kpt 87 ( 0.38889 0.22222 0.00000), residuals and eigenvalues= 787 2.31E-13 4.88E-13 1.96E-13 8.33E-14 2.93E-13 1.59E-13 1.93E-13 4.98E-13 788 1.38E-13 1.26E-12 4.17E-08 789 -1.5548E-02 9.0578E-03 1.0470E-01 3.1546E-01 3.7789E-01 4.8635E-01 790 5.0335E-01 5.7576E-01 6.1353E-01 6.9640E-01 7.7382E-01 791 prteigrs : nnsclo,ikpt= 30 87 max resid (incl. the buffer)= 4.17079E-08 792 Non-SCF case, kpt 88 ( 0.36111 0.27778 0.00000), residuals and eigenvalues= 793 2.85E-13 4.44E-13 1.69E-13 1.09E-13 1.92E-13 1.94E-13 1.63E-13 3.58E-13 794 2.03E-13 3.68E-11 7.61E-07 795 -3.7154E-03 1.5705E-02 7.5961E-02 3.3002E-01 3.6504E-01 4.9450E-01 796 5.0914E-01 5.9467E-01 5.9883E-01 7.0204E-01 7.5169E-01 797 prteigrs : nnsclo,ikpt= 30 88 max resid (incl. the buffer)= 7.61479E-07 798 Non-SCF case, kpt 89 ( 0.33333 0.33333 0.00000), residuals and eigenvalues= 799 3.57E-13 1.95E-13 2.37E-13 1.39E-13 2.38E-13 1.04E-13 1.15E-13 6.55E-13 800 4.91E-13 1.90E-11 5.63E-07 801 1.0352E-02 1.0352E-02 6.2957E-02 3.4750E-01 3.4750E-01 5.0371E-01 802 5.0371E-01 5.9408E-01 5.9843E-01 7.3097E-01 7.3100E-01 803 prteigrs : nnsclo,ikpt= 30 89 max resid (incl. the buffer)= 5.63158E-07 804 Non-SCF case, kpt 90 ( 0.33333 0.33333 0.06250), residuals and eigenvalues= 805 5.46E-13 1.83E-13 1.08E-13 1.08E-13 1.52E-13 1.56E-13 3.41E-13 2.31E-13 806 1.44E-13 2.41E-10 6.52E-09 807 1.1353E-02 1.1353E-02 6.4420E-02 3.3811E-01 3.3811E-01 5.1588E-01 808 5.1588E-01 5.6009E-01 6.3043E-01 7.3253E-01 7.3253E-01 809 prteigrs : nnsclo,ikpt= 30 90 max resid (incl. the buffer)= 6.51673E-09 810 Non-SCF case, kpt 91 ( 0.33333 0.33333 0.12500), residuals and eigenvalues= 811 1.36E-13 3.20E-13 2.05E-13 1.01E-13 2.46E-13 3.69E-13 3.22E-13 3.72E-13 812 3.77E-13 5.96E-13 5.91E-12 813 1.4449E-02 1.4449E-02 6.6931E-02 3.1619E-01 3.1619E-01 5.2423E-01 814 5.4578E-01 5.4578E-01 6.5687E-01 7.3537E-01 7.3537E-01 815 prteigrs : nnsclo,ikpt= 30 91 max resid (incl. the buffer)= 5.90635E-12 816 Non-SCF case, kpt 92 ( 0.33333 0.33333 0.18750), residuals and eigenvalues= 817 1.52E-13 8.33E-14 1.76E-13 1.17E-13 1.93E-13 1.20E-13 3.82E-13 6.62E-13 818 2.50E-13 1.69E-12 3.03E-12 819 1.8756E-02 1.8756E-02 7.0225E-02 2.8904E-01 2.8904E-01 4.9061E-01 820 5.8344E-01 5.8344E-01 6.7384E-01 7.3888E-01 7.3888E-01 821 prteigrs : nnsclo,ikpt= 30 92 max resid (incl. the buffer)= 3.02990E-12 822 Non-SCF case, kpt 93 ( 0.33333 0.33333 0.25000), residuals and eigenvalues= 823 6.90E-13 1.93E-13 3.13E-13 4.66E-13 6.04E-13 2.14E-13 5.18E-13 4.33E-13 824 4.90E-13 3.11E-13 7.23E-13 825 2.4572E-02 2.4572E-02 7.4897E-02 2.6311E-01 2.6311E-01 4.6093E-01 826 6.2453E-01 6.2453E-01 6.8486E-01 7.4491E-01 7.4491E-01 827 Non-SCF case, kpt 94 ( 0.33333 0.33333 0.31250), residuals and eigenvalues= 828 4.48E-13 6.19E-13 6.18E-14 2.29E-13 2.22E-13 3.38E-13 1.55E-13 1.57E-13 829 7.38E-13 3.52E-13 6.14E-13 830 3.1182E-02 3.1182E-02 7.9871E-02 2.4062E-01 2.4062E-01 4.3616E-01 831 6.6481E-01 6.6481E-01 6.9237E-01 7.5386E-01 7.5386E-01 832 Non-SCF case, kpt 95 ( 0.33333 0.33333 0.37500), residuals and eigenvalues= 833 1.34E-13 2.32E-13 1.05E-13 3.94E-13 1.85E-13 2.06E-13 5.47E-13 3.50E-13 834 1.83E-13 6.37E-13 6.69E-13 835 3.7452E-02 3.7452E-02 8.4127E-02 2.2148E-01 2.2148E-01 4.1733E-01 836 6.9612E-01 6.9612E-01 6.9740E-01 7.6525E-01 7.6525E-01 837 Non-SCF case, kpt 96 ( 0.33333 0.33333 0.43750), residuals and eigenvalues= 838 1.35E-13 1.09E-13 7.48E-14 1.18E-13 9.42E-14 2.35E-13 4.80E-13 3.43E-13 839 2.85E-13 8.52E-13 8.12E-13 840 4.2392E-02 4.2392E-02 8.7584E-02 2.0964E-01 2.0964E-01 4.0556E-01 841 7.0093E-01 7.1405E-01 7.1405E-01 7.8113E-01 7.8113E-01 842 Non-SCF case, kpt 97 ( 0.33333 0.33333 0.50000), residuals and eigenvalues= 843 1.74E-13 2.52E-13 1.01E-13 5.01E-13 1.05E-13 9.15E-14 6.17E-13 7.18E-13 844 2.33E-13 8.96E-13 2.34E-13 845 4.4398E-02 4.4398E-02 8.8794E-02 2.0579E-01 2.0579E-01 4.0155E-01 846 7.0218E-01 7.2026E-01 7.2026E-01 7.8997E-01 7.8997E-01 847================================================================================ 848 849 ----iterations are completed or convergence reached---- 850 851 Mean square residual over all n,k,spin= 3.9472E-07; max= 1.2024E-04 852 0.0000 0.0000 0.0000 1 1.21831E-11 kpt; spin; max resid(k); each band: 853 1.73E-13 5.84E-14 2.96E-13 1.84E-13 4.98E-13 9.30E-14 1.61E-13 4.76E-13 854 1.10E-13 8.42E-13 1.22E-11 855 0.0500 0.0000 0.0000 1 6.89591E-07 kpt; spin; max resid(k); each band: 856 2.69E-13 6.12E-13 2.23E-13 1.83E-13 1.09E-13 1.71E-13 3.28E-13 3.19E-13 857 5.86E-13 2.90E-12 6.90E-07 858 0.1000 0.0000 0.0000 1 2.73883E-07 kpt; spin; max resid(k); each band: 859 2.88E-13 1.21E-13 2.63E-13 6.32E-13 1.40E-13 3.56E-13 7.76E-14 2.99E-13 860 5.84E-13 7.17E-12 2.74E-07 861 0.1500 0.0000 0.0000 1 1.74376E-07 kpt; spin; max resid(k); each band: 862 3.53E-13 1.84E-13 2.91E-13 4.77E-13 2.45E-13 4.00E-13 3.13E-13 1.73E-13 863 2.70E-13 6.12E-08 1.74E-07 864 0.2000 0.0000 0.0000 1 4.96339E-07 kpt; spin; max resid(k); each band: 865 2.59E-13 3.60E-13 2.42E-13 3.80E-13 3.15E-13 1.27E-13 1.88E-13 1.28E-13 866 8.67E-13 6.17E-08 4.96E-07 867 0.2500 0.0000 0.0000 1 8.75900E-07 kpt; spin; max resid(k); each band: 868 3.17E-13 2.18E-13 1.43E-13 9.20E-14 1.45E-13 2.55E-13 1.78E-13 5.22E-13 869 3.79E-13 3.48E-08 8.76E-07 870 0.3000 0.0000 0.0000 1 2.87782E-06 kpt; spin; max resid(k); each band: 871 4.50E-13 6.63E-14 1.85E-13 3.29E-13 2.80E-13 3.69E-13 3.28E-13 4.83E-13 872 4.13E-13 8.58E-09 2.88E-06 873 0.3500 0.0000 0.0000 1 1.51329E-06 kpt; spin; max resid(k); each band: 874 6.66E-13 5.78E-13 4.12E-13 1.16E-13 1.69E-13 3.33E-13 1.57E-13 1.42E-13 875 6.53E-13 5.33E-12 1.51E-06 876 0.4000 0.0000 0.0000 1 4.73425E-06 kpt; spin; max resid(k); each band: 877 3.16E-13 2.30E-13 8.48E-14 2.62E-13 4.22E-13 2.71E-13 3.87E-13 4.53E-13 878 5.46E-13 5.07E-11 4.73E-06 879 0.4500 0.0000 0.0000 1 6.00274E-09 kpt; spin; max resid(k); each band: 880 2.21E-13 6.43E-14 8.29E-14 5.01E-13 3.84E-13 3.88E-13 1.55E-13 7.23E-13 881 7.74E-13 2.64E-11 6.00E-09 882 0.5000 0.0000 0.0000 1 5.06962E-11 kpt; spin; max resid(k); each band: 883 4.33E-13 9.89E-14 2.97E-13 3.53E-13 9.45E-14 7.78E-13 5.23E-13 2.27E-13 884 9.94E-13 5.07E-11 4.99E-11 885 0.4722 0.0556 0.0000 1 7.86512E-07 kpt; spin; max resid(k); each band: 886 1.54E-13 5.64E-14 4.76E-13 1.46E-13 3.26E-13 7.96E-14 3.65E-13 3.42E-13 887 7.44E-13 1.01E-11 7.87E-07 888 0.4444 0.1111 0.0000 1 8.54600E-08 kpt; spin; max resid(k); each band: 889 2.12E-13 1.64E-13 5.66E-14 9.26E-14 4.60E-13 3.70E-13 1.94E-13 3.30E-13 890 7.87E-13 4.60E-13 8.55E-08 891 0.4167 0.1667 0.0000 1 2.62791E-08 kpt; spin; max resid(k); each band: 892 1.86E-13 2.05E-13 1.35E-13 9.90E-14 1.30E-13 2.09E-13 2.67E-13 2.00E-13 893 4.53E-13 1.01E-12 2.63E-08 894 0.3889 0.2222 0.0000 1 4.17079E-08 kpt; spin; max resid(k); each band: 895 2.31E-13 4.88E-13 1.96E-13 8.33E-14 2.93E-13 1.59E-13 1.93E-13 4.98E-13 896 1.38E-13 1.26E-12 4.17E-08 897 0.3611 0.2778 0.0000 1 7.61479E-07 kpt; spin; max resid(k); each band: 898 2.85E-13 4.44E-13 1.69E-13 1.09E-13 1.92E-13 1.94E-13 1.63E-13 3.58E-13 899 2.03E-13 3.68E-11 7.61E-07 900 0.3333 0.3333 0.0000 1 5.63158E-07 kpt; spin; max resid(k); each band: 901 3.57E-13 1.95E-13 2.37E-13 1.39E-13 2.38E-13 1.04E-13 1.15E-13 6.55E-13 902 4.91E-13 1.90E-11 5.63E-07 903 0.3056 0.3056 0.0000 1 1.94111E-10 kpt; spin; max resid(k); each band: 904 1.69E-13 3.07E-13 1.86E-13 1.88E-13 1.26E-13 2.89E-13 5.28E-13 2.95E-13 905 3.18E-13 1.40E-10 1.94E-10 906 0.2778 0.2778 0.0000 1 6.30054E-12 kpt; spin; max resid(k); each band: 907 1.78E-13 4.89E-14 1.28E-13 4.98E-13 4.44E-13 1.92E-13 4.37E-13 2.11E-13 908 2.87E-13 5.84E-12 6.30E-12 909 0.2500 0.2500 0.0000 1 8.99555E-13 kpt; spin; max resid(k); each band: 910 4.65E-13 4.54E-13 3.29E-13 1.42E-13 3.29E-13 2.54E-13 1.62E-13 7.67E-13 911 8.51E-13 8.29E-13 9.00E-13 912 0.2222 0.2222 0.0000 1 7.64707E-13 kpt; spin; max resid(k); each band: 913 4.52E-13 7.36E-14 1.74E-13 1.05E-13 2.46E-13 2.25E-13 1.58E-13 4.37E-13 914 4.46E-13 3.99E-13 7.65E-13 915 0.1944 0.1944 0.0000 1 1.41666E-11 kpt; spin; max resid(k); each band: 916 1.74E-13 3.06E-13 4.34E-14 3.51E-13 3.84E-13 5.35E-13 8.38E-13 9.75E-14 917 3.22E-13 5.72E-13 1.42E-11 918 0.1667 0.1667 0.0000 1 8.29045E-10 kpt; spin; max resid(k); each band: 919 1.66E-13 2.71E-13 4.60E-13 2.92E-13 2.90E-13 7.78E-13 6.66E-13 1.51E-13 920 2.61E-13 6.23E-13 8.29E-10 921 0.1389 0.1389 0.0000 1 3.68299E-07 kpt; spin; max resid(k); each band: 922 1.16E-13 2.12E-13 3.62E-13 3.48E-13 4.02E-13 1.11E-13 2.69E-13 5.52E-13 923 3.14E-13 8.34E-10 3.68E-07 924 0.1111 0.1111 0.0000 1 7.91579E-06 kpt; spin; max resid(k); each band: 925 2.04E-13 9.41E-14 1.63E-13 6.77E-14 1.49E-13 1.91E-13 1.91E-13 9.79E-13 926 6.94E-13 2.86E-07 7.92E-06 927 0.0833 0.0833 0.0000 1 1.70600E-05 kpt; spin; max resid(k); each band: 928 2.86E-13 4.99E-13 2.06E-13 1.07E-13 1.98E-13 1.53E-13 1.84E-13 2.42E-13 929 1.31E-13 3.66E-08 1.71E-05 930 0.0556 0.0556 0.0000 1 1.20237E-04 kpt; spin; max resid(k); each band: 931 2.44E-13 8.86E-13 6.53E-13 4.88E-13 5.04E-13 3.70E-13 1.57E-13 6.57E-13 932 5.00E-13 4.51E-10 1.20E-04 933 0.0278 0.0278 0.0000 1 1.87222E-05 kpt; spin; max resid(k); each band: 934 1.08E-13 2.14E-13 2.46E-13 2.19E-13 8.21E-14 3.86E-13 2.39E-13 8.33E-14 935 8.94E-13 3.05E-11 1.87E-05 936 0.0000 0.0000 0.0000 1 1.21831E-11 kpt; spin; max resid(k); each band: 937 1.73E-13 5.84E-14 2.96E-13 1.84E-13 4.98E-13 9.30E-14 1.61E-13 4.76E-13 938 1.10E-13 8.42E-13 1.22E-11 939 0.0000 0.0000 0.0625 1 1.08210E-08 kpt; spin; max resid(k); each band: 940 1.94E-13 2.29E-13 3.80E-13 1.59E-13 4.15E-13 8.12E-14 7.29E-14 1.95E-13 941 1.79E-13 3.84E-13 1.08E-08 942 0.0000 0.0000 0.1250 1 4.26017E-08 kpt; spin; max resid(k); each band: 943 3.59E-13 1.03E-13 4.63E-13 1.45E-13 2.89E-13 2.22E-13 7.51E-13 4.08E-13 944 3.82E-13 6.38E-11 4.26E-08 945 0.0000 0.0000 0.1875 1 1.77143E-08 kpt; spin; max resid(k); each band: 946 1.25E-13 8.71E-13 6.26E-13 2.77E-13 1.22E-13 6.37E-13 2.41E-13 2.22E-13 947 9.32E-13 9.25E-10 1.77E-08 948 0.0000 0.0000 0.2500 1 3.78411E-06 kpt; spin; max resid(k); each band: 949 6.02E-13 7.04E-14 7.53E-13 1.68E-13 3.32E-13 2.07E-13 2.55E-13 2.70E-13 950 3.68E-13 3.78E-06 1.13E-10 951 0.0000 0.0000 0.3125 1 1.63395E-05 kpt; spin; max resid(k); each band: 952 4.13E-13 9.50E-13 3.61E-13 1.52E-13 2.57E-13 3.74E-13 7.01E-13 6.68E-13 953 3.10E-13 2.00E-12 1.63E-05 954 0.0000 0.0000 0.3750 1 7.91815E-07 kpt; spin; max resid(k); each band: 955 4.03E-13 4.12E-14 2.96E-13 8.31E-13 1.29E-13 1.68E-13 1.40E-13 2.48E-13 956 6.77E-13 1.54E-12 7.92E-07 957 0.0000 0.0000 0.4375 1 3.79494E-08 kpt; spin; max resid(k); each band: 958 3.59E-13 9.92E-13 2.10E-13 8.06E-13 7.35E-13 3.40E-13 3.90E-13 2.42E-13 959 7.80E-13 1.59E-09 3.79E-08 960 0.0000 0.0000 0.5000 1 2.44595E-08 kpt; spin; max resid(k); each band: 961 1.28E-13 8.35E-14 3.64E-13 4.52E-13 1.66E-13 1.31E-13 5.37E-13 8.18E-13 962 1.70E-13 2.07E-10 2.45E-08 963 0.0500 0.0000 0.5000 1 1.43486E-08 kpt; spin; max resid(k); each band: 964 6.78E-14 6.41E-13 2.04E-13 1.86E-13 5.80E-13 1.58E-13 4.23E-13 9.63E-13 965 1.72E-13 4.72E-09 1.43E-08 966 0.1000 0.0000 0.5000 1 8.59952E-13 kpt; spin; max resid(k); each band: 967 1.69E-13 1.63E-13 7.01E-13 4.52E-13 8.60E-13 3.30E-13 1.94E-13 6.57E-13 968 2.57E-13 7.82E-13 5.77E-13 969 0.1500 0.0000 0.5000 1 9.22807E-13 kpt; spin; max resid(k); each band: 970 5.39E-13 1.92E-13 3.08E-13 7.41E-14 1.23E-13 7.30E-13 2.57E-13 7.02E-13 971 3.15E-13 2.67E-13 9.23E-13 972 0.2000 0.0000 0.5000 1 2.65084E-12 kpt; spin; max resid(k); each band: 973 1.13E-13 2.46E-13 8.77E-13 7.95E-14 3.57E-13 2.81E-13 5.10E-13 4.52E-13 974 3.72E-13 1.03E-12 2.65E-12 975 0.2500 0.0000 0.5000 1 2.18986E-11 kpt; spin; max resid(k); each band: 976 1.34E-13 4.75E-13 1.07E-13 1.33E-13 1.27E-13 3.79E-13 2.09E-13 4.50E-13 977 3.24E-13 1.27E-11 2.19E-11 978 0.3000 0.0000 0.5000 1 5.59722E-12 kpt; spin; max resid(k); each band: 979 2.37E-13 1.54E-13 2.27E-13 1.46E-13 1.75E-13 9.69E-14 4.17E-13 1.00E-12 980 5.76E-13 2.59E-13 5.60E-12 981 0.3500 0.0000 0.5000 1 3.47875E-10 kpt; spin; max resid(k); each band: 982 1.56E-13 1.98E-13 6.23E-13 3.20E-13 2.22E-13 7.95E-14 4.90E-13 6.00E-13 983 3.70E-13 5.36E-12 3.48E-10 984 0.4000 0.0000 0.5000 1 8.59640E-09 kpt; spin; max resid(k); each band: 985 4.36E-13 3.84E-13 3.18E-13 1.24E-13 3.50E-13 1.48E-13 7.62E-13 2.09E-13 986 5.43E-13 3.92E-09 8.60E-09 987 0.4500 0.0000 0.5000 1 4.89926E-06 kpt; spin; max resid(k); each band: 988 2.69E-13 2.93E-13 1.69E-13 1.90E-13 6.70E-13 7.26E-13 1.82E-13 7.41E-13 989 5.61E-13 9.08E-08 4.90E-06 990 0.5000 0.0000 0.5000 1 6.68998E-08 kpt; spin; max resid(k); each band: 991 4.95E-14 3.32E-13 1.24E-13 1.21E-13 1.78E-13 3.56E-13 9.16E-13 7.30E-13 992 7.37E-13 6.69E-08 5.67E-08 993 0.4722 0.0556 0.5000 1 1.47491E-06 kpt; spin; max resid(k); each band: 994 1.37E-13 8.32E-13 7.06E-13 7.09E-14 4.38E-13 5.68E-13 3.02E-13 5.96E-13 995 5.40E-13 1.27E-06 1.47E-06 996 0.4444 0.1111 0.5000 1 8.45775E-09 kpt; spin; max resid(k); each band: 997 1.63E-13 3.62E-13 9.92E-14 2.69E-13 1.45E-13 7.95E-13 3.20E-13 5.21E-13 998 5.70E-13 9.77E-10 8.46E-09 999 0.4167 0.1667 0.5000 1 1.21403E-12 kpt; spin; max resid(k); each band: 1000 1.32E-13 5.83E-13 3.36E-13 9.81E-14 5.16E-13 1.65E-13 7.14E-13 6.15E-13 1001 7.43E-13 4.37E-13 1.21E-12 1002 outwf : prtvol=0 or 1, do not print more k-points. 1003 1004 reduced coordinates (array xred) for 3 atoms 1005 0.000000000000 0.000000000000 0.000000000000 1006 0.333333333333 0.666666666667 0.500000000000 1007 0.666666666667 0.333333333333 0.500000000000 1008 1009 cartesian coordinates (angstrom) at end: 1010 1 0.00000000000000 0.00000000000000 0.00000000000000 1011 2 -0.89085146584847 1.54300000082417 1.76150000096413 1012 3 0.89085146584847 1.54300000082417 1.76150000096413 1013 length scales= 1.000000000000 1.000000000000 1.000000000000 bohr 1014 = 0.529177208590 0.529177208590 0.529177208590 angstroms 1015 prteigrs : about to open file /Users/gmatteo/Coding/git_branches/abipy/abipy/data/runs/flow_mgb2_edoses/w0/t1/outdata/out_EIG 1016 Eigenvalues (hartree) for nkpt= 97 k points: 1017 kpt# 1, nband= 11, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) 1018 -0.18002 0.17145 0.29801 0.29801 0.33630 0.50991 0.50991 0.57367 1019 0.65094 0.72899 0.86971 1020 kpt# 2, nband= 11, wtk= 1.00000, kpt= 0.0500 0.0000 0.0000 (reduced coord) 1021 -0.17846 0.17302 0.28799 0.29285 0.33772 0.50851 0.51695 0.57753 1022 0.64506 0.73784 0.85923 1023 kpt# 3, nband= 11, wtk= 1.00000, kpt= 0.1000 0.0000 0.0000 (reduced coord) 1024 -0.17362 0.17765 0.26324 0.28194 0.34211 0.50374 0.53777 0.58899 1025 0.62700 0.76231 0.83619 1026 kpt# 4, nband= 11, wtk= 1.00000, kpt= 0.1500 0.0000 0.0000 (reduced coord) 1027 -0.16560 0.18557 0.23067 0.26721 0.34954 0.49465 0.56782 0.60177 1028 0.60502 0.79815 0.81178 1029 kpt# 5, nband= 11, wtk= 1.00000, kpt= 0.2000 0.0000 0.0000 (reduced coord) 1030 -0.15442 0.19422 0.19629 0.25205 0.35983 0.48250 0.56841 0.60505 1031 0.61743 0.79431 0.80398 1032 kpt# 6, nband= 11, wtk= 1.00000, kpt= 0.2500 0.0000 0.0000 (reduced coord) 1033 -0.14040 0.15531 0.21050 0.23762 0.37220 0.47114 0.53264 0.61850 1034 0.64622 0.78001 0.79120 1035 kpt# 7, nband= 11, wtk= 1.00000, kpt= 0.3000 0.0000 0.0000 (reduced coord) 1036 -0.12307 0.11670 0.22510 0.22683 0.38662 0.46205 0.49593 0.60602 1037 0.68960 0.76171 0.80413 1038 kpt# 8, nband= 11, wtk= 1.00000, kpt= 0.3500 0.0000 0.0000 (reduced coord) 1039 -0.10279 0.07917 0.21496 0.24511 0.40124 0.45659 0.46041 0.58498 1040 0.73075 0.74815 0.79917 1041 kpt# 9, nband= 11, wtk= 1.00000, kpt= 0.4000 0.0000 0.0000 (reduced coord) 1042 -0.07995 0.04352 0.20741 0.26423 0.41281 0.42800 0.45742 0.56106 1043 0.73860 0.75829 0.80365 1044 kpt# 10, nband= 11, wtk= 1.00000, kpt= 0.4500 0.0000 0.0000 (reduced coord) 1045 -0.05504 0.01075 0.20238 0.28106 0.40313 0.41832 0.46546 0.53984 1046 0.73306 0.76552 0.79760 1047 kpt# 11, nband= 11, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) 1048 -0.03642 -0.01028 0.20136 0.28919 0.39314 0.41954 0.47153 0.52988 1049 0.73141 0.76680 0.79574 1050 kpt# 12, nband= 11, wtk= 1.00000, kpt= 0.4722 0.0556 0.0000 (reduced coord) 1051 -0.03523 -0.00915 0.19167 0.29020 0.39230 0.43001 0.47240 0.53180 1052 0.70700 0.75768 0.82428 1053 kpt# 13, nband= 11, wtk= 1.00000, kpt= 0.4444 0.1111 0.0000 (reduced coord) 1054 -0.03132 -0.00521 0.16755 0.29508 0.39012 0.45589 0.47519 0.53841 1055 0.67028 0.73635 0.81855 1056 kpt# 14, nband= 11, wtk= 1.00000, kpt= 0.4167 0.1667 0.0000 (reduced coord) 1057 -0.02475 0.00111 0.13660 0.30411 0.38584 0.47987 0.48440 0.55249 1058 0.63792 0.71261 0.79680 1059 kpt# 15, nband= 11, wtk= 1.00000, kpt= 0.3889 0.2222 0.0000 (reduced coord) 1060 -0.01555 0.00906 0.10470 0.31546 0.37789 0.48635 0.50335 0.57576 1061 0.61353 0.69640 0.77382 1062 kpt# 16, nband= 11, wtk= 1.00000, kpt= 0.3611 0.2778 0.0000 (reduced coord) 1063 -0.00372 0.01571 0.07596 0.33002 0.36504 0.49450 0.50914 0.59467 1064 0.59883 0.70204 0.75169 1065 kpt# 17, nband= 11, wtk= 1.00000, kpt= 0.3333 0.3333 0.0000 (reduced coord) 1066 0.01035 0.01035 0.06296 0.34750 0.34750 0.50371 0.50371 0.59408 1067 0.59843 0.73097 0.73100 1068 kpt# 18, nband= 11, wtk= 1.00000, kpt= 0.3056 0.3056 0.0000 (reduced coord) 1069 -0.01164 0.02736 0.07241 0.32699 0.36837 0.48960 0.51472 0.59752 1070 0.59834 0.71382 0.72046 1071 kpt# 19, nband= 11, wtk= 1.00000, kpt= 0.2778 0.2778 0.0000 (reduced coord) 1072 -0.03781 0.04686 0.09009 0.30488 0.39228 0.47020 0.52599 0.59117 1073 0.61006 0.69832 0.71181 1074 kpt# 20, nband= 11, wtk= 1.00000, kpt= 0.2500 0.2500 0.0000 (reduced coord) 1075 -0.06331 0.06906 0.11180 0.28284 0.41866 0.44862 0.53749 0.57954 1076 0.62795 0.68670 0.71502 1077 kpt# 21, nband= 11, wtk= 1.00000, kpt= 0.2222 0.2222 0.0000 (reduced coord) 1078 -0.08712 0.09338 0.13578 0.26146 0.42700 0.44750 0.54667 0.56457 1079 0.65094 0.67881 0.72730 1080 kpt# 22, nband= 11, wtk= 1.00000, kpt= 0.1944 0.1944 0.0000 (reduced coord) 1081 -0.10844 0.11965 0.16081 0.24054 0.40671 0.47827 0.54881 0.55279 1082 0.67490 0.67833 0.74499 1083 kpt# 23, nband= 11, wtk= 1.00000, kpt= 0.1667 0.1667 0.0000 (reduced coord) 1084 -0.12726 0.14814 0.18725 0.22260 0.38836 0.51065 0.53483 0.55488 1085 0.67196 0.70978 0.76549 1086 kpt# 24, nband= 11, wtk= 1.00000, kpt= 0.1389 0.1389 0.0000 (reduced coord) 1087 -0.14312 0.17822 0.20775 0.21408 0.37251 0.52351 0.54364 0.55342 1088 0.66235 0.74511 0.78760 1089 kpt# 25, nband= 11, wtk= 1.00000, kpt= 0.1111 0.1111 0.0000 (reduced coord) 1090 -0.15629 0.19448 0.20882 0.23969 0.35935 0.51480 0.54920 0.57516 1091 0.64014 0.78375 0.80862 1092 kpt# 26, nband= 11, wtk= 1.00000, kpt= 0.0833 0.0833 0.0000 (reduced coord) 1093 -0.16667 0.18446 0.23934 0.26253 0.34900 0.51055 0.54210 0.60453 1094 0.61227 0.79283 0.81887 1095 kpt# 27, nband= 11, wtk= 1.00000, kpt= 0.0556 0.0556 0.0000 (reduced coord) 1096 -0.17413 0.17706 0.26649 0.28115 0.34179 0.50872 0.52956 0.58928 1097 0.62766 0.75986 0.84542 1098 kpt# 28, nband= 11, wtk= 1.00000, kpt= 0.0278 0.0278 0.0000 (reduced coord) 1099 -0.17857 0.17291 0.28877 0.29293 0.33762 0.50904 0.51607 0.57726 1100 0.64549 0.73720 0.86174 1101 kpt# 29, nband= 11, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) 1102 -0.18002 0.17145 0.29801 0.29801 0.33630 0.50991 0.50991 0.57367 1103 0.65094 0.72899 0.86971 1104 kpt# 30, nband= 11, wtk= 1.00000, kpt= 0.0000 0.0000 0.0625 (reduced coord) 1105 -0.17877 0.16054 0.29852 0.29852 0.35009 0.51038 0.51038 0.57386 1106 0.65026 0.73021 0.85689 1107 kpt# 31, nband= 11, wtk= 1.00000, kpt= 0.0000 0.0000 0.1250 (reduced coord) 1108 -0.17511 0.13488 0.29956 0.29956 0.38407 0.51167 0.51167 0.57338 1109 0.64626 0.73379 0.82919 1110 kpt# 32, nband= 11, wtk= 1.00000, kpt= 0.0000 0.0000 0.1875 (reduced coord) 1111 -0.16911 0.10587 0.30179 0.30179 0.42903 0.51402 0.51402 0.57363 1112 0.64406 0.73964 0.79936 1113 kpt# 33, nband= 11, wtk= 1.00000, kpt= 0.0000 0.0000 0.2500 (reduced coord) 1114 -0.16122 0.07612 0.30594 0.30594 0.47919 0.51697 0.51697 0.57449 1115 0.64495 0.74734 0.77207 1116 kpt# 34, nband= 11, wtk= 1.00000, kpt= 0.0000 0.0000 0.3125 (reduced coord) 1117 -0.15200 0.04870 0.30870 0.30870 0.52086 0.52086 0.53144 0.57535 1118 0.64163 0.74934 0.75291 1119 kpt# 35, nband= 11, wtk= 1.00000, kpt= 0.0000 0.0000 0.3750 (reduced coord) 1120 -0.14279 0.02613 0.31111 0.31111 0.52322 0.52322 0.57617 0.58284 1121 0.63887 0.73234 0.73235 1122 kpt# 36, nband= 11, wtk= 1.00000, kpt= 0.0000 0.0000 0.4375 (reduced coord) 1123 -0.13568 0.01050 0.31276 0.31276 0.52402 0.52402 0.57669 0.62526 1124 0.63722 0.72183 0.72183 1125 kpt# 37, nband= 11, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord) 1126 -0.13284 0.00476 0.31323 0.31323 0.52455 0.52455 0.57397 0.63660 1127 0.64305 0.71826 0.71826 1128 kpt# 38, nband= 11, wtk= 1.00000, kpt= 0.0500 0.0000 0.5000 (reduced coord) 1129 -0.13142 0.00659 0.30299 0.30805 0.52426 0.53203 0.55995 0.64041 1130 0.64432 0.70890 0.72029 1131 kpt# 39, nband= 11, wtk= 1.00000, kpt= 0.1000 0.0000 0.5000 (reduced coord) 1132 -0.12716 0.01213 0.28115 0.29667 0.52259 0.52663 0.55281 0.64777 1133 0.65307 0.69001 0.71330 1134 kpt# 40, nband= 11, wtk= 1.00000, kpt= 0.1500 0.0000 0.5000 (reduced coord) 1135 -0.11983 0.02147 0.25094 0.28088 0.48557 0.51971 0.58421 0.65267 1136 0.67012 0.67358 0.69715 1137 kpt# 41, nband= 11, wtk= 1.00000, kpt= 0.2000 0.0000 0.5000 (reduced coord) 1138 -0.10961 0.03407 0.21611 0.26530 0.44133 0.51294 0.62223 0.65053 1139 0.65184 0.68733 0.69973 1140 kpt# 42, nband= 11, wtk= 1.00000, kpt= 0.2500 0.0000 0.5000 (reduced coord) 1141 -0.09663 0.05005 0.17919 0.25046 0.39682 0.50545 0.63600 0.63747 1142 0.66535 0.69331 0.72631 1143 kpt# 43, nband= 11, wtk= 1.00000, kpt= 0.3000 0.0000 0.5000 (reduced coord) 1144 -0.08074 0.06915 0.14265 0.23726 0.35342 0.49854 0.62210 0.62287 1145 0.70612 0.71101 0.75506 1146 kpt# 44, nband= 11, wtk= 1.00000, kpt= 0.3500 0.0000 0.5000 (reduced coord) 1147 -0.06206 0.09091 0.10740 0.22637 0.31196 0.49276 0.60845 0.61258 1148 0.72188 0.75880 0.78366 1149 kpt# 45, nband= 11, wtk= 1.00000, kpt= 0.4000 0.0000 0.5000 (reduced coord) 1150 -0.04070 0.07395 0.11450 0.21878 0.27447 0.48848 0.59866 0.60523 1151 0.73833 0.80523 0.81078 1152 kpt# 46, nband= 11, wtk= 1.00000, kpt= 0.4500 0.0000 0.5000 (reduced coord) 1153 -0.01734 0.04365 0.13705 0.21427 0.24383 0.48622 0.59313 0.60081 1154 0.75268 0.83317 0.84422 1155 kpt# 47, nband= 11, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord) 1156 -0.00005 0.02333 0.14813 0.21258 0.22976 0.48527 0.59105 0.59934 1157 0.75796 0.84349 0.85419 1158 kpt# 48, nband= 11, wtk= 1.00000, kpt= 0.4722 0.0556 0.5000 (reduced coord) 1159 0.00135 0.02496 0.14986 0.20486 0.23024 0.49571 0.54511 0.64775 1160 0.75956 0.83537 0.83866 1161 kpt# 49, nband= 11, wtk= 1.00000, kpt= 0.4444 0.1111 0.5000 (reduced coord) 1162 0.00492 0.02857 0.15460 0.18444 0.23120 0.49927 0.52386 0.70002 1163 0.76252 0.81091 0.82221 1164 kpt# 50, nband= 11, wtk= 1.00000, kpt= 0.4167 0.1667 0.5000 (reduced coord) 1165 0.01105 0.03441 0.15702 0.16257 0.23154 0.45937 0.56391 0.74717 1166 0.76752 0.78647 0.79826 1167 kpt# 51, nband= 11, wtk= 1.00000, kpt= 0.3889 0.2222 0.5000 (reduced coord) 1168 0.01973 0.04199 0.12822 0.17379 0.22921 0.42790 0.61080 0.76445 1169 0.77038 0.77430 0.77979 1170 kpt# 52, nband= 11, wtk= 1.00000, kpt= 0.3611 0.2778 0.5000 (reduced coord) 1171 0.03082 0.04863 0.10086 0.18811 0.22098 0.40804 0.66026 0.74038 1172 0.74128 0.78184 0.79103 1173 kpt# 53, nband= 11, wtk= 1.00000, kpt= 0.3333 0.3333 0.5000 (reduced coord) 1174 0.04440 0.04440 0.08879 0.20579 0.20579 0.40155 0.70218 0.72026 1175 0.72026 0.78997 0.78997 1176 kpt# 54, nband= 11, wtk= 1.00000, kpt= 0.3056 0.3056 0.5000 (reduced coord) 1177 0.02331 0.06004 0.09700 0.18380 0.22626 0.40718 0.67767 0.69875 1178 0.76345 0.77891 0.79539 1179 kpt# 55, nband= 11, wtk= 1.00000, kpt= 0.2778 0.2778 0.5000 (reduced coord) 1180 -0.00149 0.07842 0.11377 0.15871 0.24948 0.42212 0.65015 0.68050 1181 0.76377 0.79605 0.80619 1182 kpt# 56, nband= 11, wtk= 1.00000, kpt= 0.2500 0.2500 0.5000 (reduced coord) 1183 -0.02560 0.09864 0.13280 0.13317 0.27597 0.44372 0.62424 0.66202 1184 0.74639 0.79271 0.83440 1185 kpt# 57, nband= 11, wtk= 1.00000, kpt= 0.2222 0.2222 0.5000 (reduced coord) 1186 -0.04749 0.10800 0.12081 0.15552 0.30555 0.47031 0.60072 0.64522 1187 0.72883 0.78533 0.84979 1188 kpt# 58, nband= 11, wtk= 1.00000, kpt= 0.1944 0.1944 0.5000 (reduced coord) 1189 -0.06732 0.08509 0.14567 0.17990 0.33866 0.50079 0.58041 0.63004 1190 0.71181 0.77612 0.83332 1191 kpt# 59, nband= 11, wtk= 1.00000, kpt= 0.1667 0.1667 0.5000 (reduced coord) 1192 -0.08469 0.06447 0.17227 0.20497 0.37395 0.53420 0.56290 0.61515 1193 0.69573 0.76504 0.78737 1194 kpt# 60, nband= 11, wtk= 1.00000, kpt= 0.1389 0.1389 0.5000 (reduced coord) 1195 -0.09938 0.04664 0.20036 0.23070 0.41176 0.54900 0.56977 0.60050 1196 0.68158 0.74463 0.75430 1197 kpt# 61, nband= 11, wtk= 1.00000, kpt= 0.1111 0.1111 0.5000 (reduced coord) 1198 -0.11142 0.03188 0.22999 0.25510 0.45209 0.53819 0.58395 0.60633 1199 0.67028 0.70667 0.74480 1200 kpt# 62, nband= 11, wtk= 1.00000, kpt= 0.0833 0.0833 0.5000 (reduced coord) 1201 -0.12089 0.02019 0.25855 0.27717 0.49235 0.53097 0.56616 0.63952 1202 0.66459 0.67434 0.73615 1203 kpt# 63, nband= 11, wtk= 1.00000, kpt= 0.0556 0.0556 0.5000 (reduced coord) 1204 -0.12750 0.01170 0.28452 0.29644 0.52641 0.52980 0.54796 0.64730 1205 0.65223 0.68382 0.72802 1206 kpt# 64, nband= 11, wtk= 1.00000, kpt= 0.0278 0.0278 0.5000 (reduced coord) 1207 -0.13154 0.00646 0.30375 0.30828 0.52452 0.53106 0.56093 0.64010 1208 0.64422 0.70852 0.72154 1209 kpt# 65, nband= 11, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord) 1210 -0.13284 0.00476 0.31323 0.31323 0.52455 0.52455 0.57397 0.63660 1211 0.64305 0.71826 0.71826 1212 kpt# 66, nband= 11, wtk= 1.00000, kpt= 0.0500 0.0000 0.5000 (reduced coord) 1213 -0.13142 0.00659 0.30299 0.30805 0.52426 0.53203 0.55995 0.64041 1214 0.64432 0.70890 0.72029 1215 kpt# 67, nband= 11, wtk= 1.00000, kpt= 0.1000 0.0000 0.5000 (reduced coord) 1216 -0.12716 0.01213 0.28115 0.29667 0.52259 0.52663 0.55281 0.64777 1217 0.65307 0.69001 0.71330 1218 kpt# 68, nband= 11, wtk= 1.00000, kpt= 0.1500 0.0000 0.5000 (reduced coord) 1219 -0.11983 0.02147 0.25094 0.28088 0.48557 0.51971 0.58421 0.65267 1220 0.67012 0.67358 0.69715 1221 kpt# 69, nband= 11, wtk= 1.00000, kpt= 0.2000 0.0000 0.5000 (reduced coord) 1222 -0.10961 0.03407 0.21611 0.26530 0.44133 0.51294 0.62223 0.65053 1223 0.65184 0.68733 0.69973 1224 kpt# 70, nband= 11, wtk= 1.00000, kpt= 0.2500 0.0000 0.5000 (reduced coord) 1225 -0.09663 0.05005 0.17919 0.25046 0.39682 0.50545 0.63600 0.63747 1226 0.66535 0.69331 0.72631 1227 kpt# 71, nband= 11, wtk= 1.00000, kpt= 0.3000 0.0000 0.5000 (reduced coord) 1228 -0.08074 0.06915 0.14265 0.23726 0.35342 0.49854 0.62210 0.62287 1229 0.70612 0.71101 0.75506 1230 kpt# 72, nband= 11, wtk= 1.00000, kpt= 0.3500 0.0000 0.5000 (reduced coord) 1231 -0.06206 0.09091 0.10740 0.22637 0.31196 0.49276 0.60845 0.61258 1232 0.72188 0.75880 0.78366 1233 kpt# 73, nband= 11, wtk= 1.00000, kpt= 0.4000 0.0000 0.5000 (reduced coord) 1234 -0.04070 0.07395 0.11450 0.21878 0.27447 0.48848 0.59866 0.60523 1235 0.73833 0.80523 0.81078 1236 kpt# 74, nband= 11, wtk= 1.00000, kpt= 0.4500 0.0000 0.5000 (reduced coord) 1237 -0.01734 0.04365 0.13705 0.21427 0.24383 0.48622 0.59313 0.60081 1238 0.75268 0.83317 0.84422 1239 kpt# 75, nband= 11, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord) 1240 -0.00005 0.02333 0.14813 0.21258 0.22976 0.48527 0.59105 0.59934 1241 0.75796 0.84349 0.85419 1242 kpt# 76, nband= 11, wtk= 1.00000, kpt= 0.5000 0.0000 0.4375 (reduced coord) 1243 -0.00188 0.02207 0.15278 0.21228 0.23412 0.48226 0.59561 0.60255 1244 0.73855 0.81208 0.86186 1245 kpt# 77, nband= 11, wtk= 1.00000, kpt= 0.5000 0.0000 0.3750 (reduced coord) 1246 -0.00730 0.01723 0.16475 0.21104 0.24666 0.47475 0.60727 0.61206 1247 0.69491 0.77066 0.85802 1248 kpt# 78, nband= 11, wtk= 1.00000, kpt= 0.5000 0.0000 0.3125 (reduced coord) 1249 -0.01437 0.01101 0.18378 0.20950 0.26616 0.46516 0.62051 0.62768 1250 0.64663 0.72989 0.85512 1251 kpt# 79, nband= 11, wtk= 1.00000, kpt= 0.5000 0.0000 0.2500 (reduced coord) 1252 -0.02146 0.00434 0.20680 0.20756 0.29025 0.45536 0.59846 0.62270 1253 0.64882 0.70129 0.85187 1254 kpt# 80, nband= 11, wtk= 1.00000, kpt= 0.5000 0.0000 0.1875 (reduced coord) 1255 -0.02769 -0.00160 0.20471 0.23402 0.31868 0.44633 0.55290 0.60150 1256 0.67505 0.70017 0.84899 1257 kpt# 81, nband= 11, wtk= 1.00000, kpt= 0.5000 0.0000 0.1250 (reduced coord) 1258 -0.03247 -0.00633 0.20298 0.25988 0.34859 0.43764 0.51271 0.56880 1259 0.70573 0.71351 0.86215 1260 kpt# 82, nband= 11, wtk= 1.00000, kpt= 0.5000 0.0000 0.0625 (reduced coord) 1261 -0.03554 -0.00947 0.20126 0.27999 0.37676 0.42764 0.48290 0.54094 1262 0.72611 0.73973 0.82548 1263 kpt# 83, nband= 11, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) 1264 -0.03642 -0.01028 0.20136 0.28919 0.39314 0.41954 0.47153 0.52988 1265 0.73141 0.76680 0.79574 1266 kpt# 84, nband= 11, wtk= 1.00000, kpt= 0.4722 0.0556 0.0000 (reduced coord) 1267 -0.03523 -0.00915 0.19167 0.29020 0.39230 0.43001 0.47240 0.53180 1268 0.70700 0.75768 0.82428 1269 kpt# 85, nband= 11, wtk= 1.00000, kpt= 0.4444 0.1111 0.0000 (reduced coord) 1270 -0.03132 -0.00521 0.16755 0.29508 0.39012 0.45589 0.47519 0.53841 1271 0.67028 0.73635 0.81855 1272 kpt# 86, nband= 11, wtk= 1.00000, kpt= 0.4167 0.1667 0.0000 (reduced coord) 1273 -0.02475 0.00111 0.13660 0.30411 0.38584 0.47987 0.48440 0.55249 1274 0.63792 0.71261 0.79680 1275 kpt# 87, nband= 11, wtk= 1.00000, kpt= 0.3889 0.2222 0.0000 (reduced coord) 1276 -0.01555 0.00906 0.10470 0.31546 0.37789 0.48635 0.50335 0.57576 1277 0.61353 0.69640 0.77382 1278 kpt# 88, nband= 11, wtk= 1.00000, kpt= 0.3611 0.2778 0.0000 (reduced coord) 1279 -0.00372 0.01571 0.07596 0.33002 0.36504 0.49450 0.50914 0.59467 1280 0.59883 0.70204 0.75169 1281 kpt# 89, nband= 11, wtk= 1.00000, kpt= 0.3333 0.3333 0.0000 (reduced coord) 1282 0.01035 0.01035 0.06296 0.34750 0.34750 0.50371 0.50371 0.59408 1283 0.59843 0.73097 0.73100 1284 kpt# 90, nband= 11, wtk= 1.00000, kpt= 0.3333 0.3333 0.0625 (reduced coord) 1285 0.01135 0.01135 0.06442 0.33811 0.33811 0.51588 0.51588 0.56009 1286 0.63043 0.73253 0.73253 1287 kpt# 91, nband= 11, wtk= 1.00000, kpt= 0.3333 0.3333 0.1250 (reduced coord) 1288 0.01445 0.01445 0.06693 0.31619 0.31619 0.52423 0.54578 0.54578 1289 0.65687 0.73537 0.73537 1290 kpt# 92, nband= 11, wtk= 1.00000, kpt= 0.3333 0.3333 0.1875 (reduced coord) 1291 0.01876 0.01876 0.07022 0.28904 0.28904 0.49061 0.58344 0.58344 1292 0.67384 0.73888 0.73888 1293 kpt# 93, nband= 11, wtk= 1.00000, kpt= 0.3333 0.3333 0.2500 (reduced coord) 1294 0.02457 0.02457 0.07490 0.26311 0.26311 0.46093 0.62453 0.62453 1295 0.68486 0.74491 0.74491 1296 kpt# 94, nband= 11, wtk= 1.00000, kpt= 0.3333 0.3333 0.3125 (reduced coord) 1297 0.03118 0.03118 0.07987 0.24062 0.24062 0.43616 0.66481 0.66481 1298 0.69237 0.75386 0.75386 1299 kpt# 95, nband= 11, wtk= 1.00000, kpt= 0.3333 0.3333 0.3750 (reduced coord) 1300 0.03745 0.03745 0.08413 0.22148 0.22148 0.41733 0.69612 0.69612 1301 0.69740 0.76525 0.76525 1302 kpt# 96, nband= 11, wtk= 1.00000, kpt= 0.3333 0.3333 0.4375 (reduced coord) 1303 0.04239 0.04239 0.08758 0.20964 0.20964 0.40556 0.70093 0.71405 1304 0.71405 0.78113 0.78113 1305 kpt# 97, nband= 11, wtk= 1.00000, kpt= 0.3333 0.3333 0.5000 (reduced coord) 1306 0.04440 0.04440 0.08879 0.20579 0.20579 0.40155 0.70218 0.72026 1307 0.72026 0.78997 0.78997 1308 Total charge density [el/Bohr^3] 1309, Maximum= 1.3269E-01 at reduced coord. 0.4444 0.8889 0.5000 1310,Next maximum= 1.3269E-01 at reduced coord. 0.4444 0.5556 0.5000 1311, Minimum= 1.0465E-03 at reduced coord. 0.0000 0.0000 0.0000 1312,Next minimum= 1.4272E-03 at reduced coord. 0.0556 0.0000 0.0000 1313, Integrated= 8.0000E+00 1314 1315== END DATASET(S) ============================================================== 1316================================================================================ 1317 1318 -outvars: echo values of variables after computation -------- 1319 accesswff 1 1320 acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr 1321 amu 2.43050000E+01 1.08110000E+01 1322 ecut 1.00000000E+01 Hartree 1323- fftalg 312 1324 fft_opt_lob 2 1325 iprcch 6 1326 irdden 1 1327 iscf -2 1328 istwfk 2 0 0 0 0 0 0 0 0 0 1329 1 0 0 0 0 0 0 0 0 0 1330 0 0 0 0 0 0 0 0 2 0 1331 0 0 0 0 0 0 1 0 0 0 1332 0 0 0 0 0 0 1 0 0 0 1333 outvar_i_n : Printing only first 50 k-points. 1334 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1335 5.00000000E-02 0.00000000E+00 0.00000000E+00 1336 1.00000000E-01 0.00000000E+00 0.00000000E+00 1337 1.50000000E-01 0.00000000E+00 0.00000000E+00 1338 2.00000000E-01 0.00000000E+00 0.00000000E+00 1339 2.50000000E-01 0.00000000E+00 0.00000000E+00 1340 3.00000000E-01 0.00000000E+00 0.00000000E+00 1341 3.50000000E-01 0.00000000E+00 0.00000000E+00 1342 4.00000000E-01 0.00000000E+00 0.00000000E+00 1343 4.50000000E-01 0.00000000E+00 0.00000000E+00 1344 5.00000000E-01 0.00000000E+00 0.00000000E+00 1345 4.72222222E-01 5.55555555E-02 0.00000000E+00 1346 4.44444444E-01 1.11111111E-01 0.00000000E+00 1347 4.16666667E-01 1.66666667E-01 0.00000000E+00 1348 3.88888889E-01 2.22222222E-01 0.00000000E+00 1349 3.61111111E-01 2.77777778E-01 0.00000000E+00 1350 3.33333333E-01 3.33333333E-01 0.00000000E+00 1351 3.05555556E-01 3.05555556E-01 0.00000000E+00 1352 2.77777778E-01 2.77777778E-01 0.00000000E+00 1353 2.50000000E-01 2.50000000E-01 0.00000000E+00 1354 2.22222222E-01 2.22222222E-01 0.00000000E+00 1355 1.94444444E-01 1.94444444E-01 0.00000000E+00 1356 1.66666667E-01 1.66666667E-01 0.00000000E+00 1357 1.38888889E-01 1.38888889E-01 0.00000000E+00 1358 1.11111111E-01 1.11111111E-01 0.00000000E+00 1359 8.33333333E-02 8.33333333E-02 0.00000000E+00 1360 5.55555555E-02 5.55555555E-02 0.00000000E+00 1361 2.77777778E-02 2.77777778E-02 0.00000000E+00 1362 0.00000000E+00 0.00000000E+00 0.00000000E+00 1363 0.00000000E+00 0.00000000E+00 6.25000000E-02 1364 0.00000000E+00 0.00000000E+00 1.25000000E-01 1365 0.00000000E+00 0.00000000E+00 1.87500000E-01 1366 0.00000000E+00 0.00000000E+00 2.50000000E-01 1367 0.00000000E+00 0.00000000E+00 3.12500000E-01 1368 0.00000000E+00 0.00000000E+00 3.75000000E-01 1369 0.00000000E+00 0.00000000E+00 4.37500000E-01 1370 0.00000000E+00 0.00000000E+00 5.00000000E-01 1371 5.00000000E-02 0.00000000E+00 5.00000000E-01 1372 1.00000000E-01 0.00000000E+00 5.00000000E-01 1373 1.50000000E-01 0.00000000E+00 5.00000000E-01 1374 2.00000000E-01 0.00000000E+00 5.00000000E-01 1375 2.50000000E-01 0.00000000E+00 5.00000000E-01 1376 3.00000000E-01 0.00000000E+00 5.00000000E-01 1377 3.50000000E-01 0.00000000E+00 5.00000000E-01 1378 4.00000000E-01 0.00000000E+00 5.00000000E-01 1379 4.50000000E-01 0.00000000E+00 5.00000000E-01 1380 5.00000000E-01 0.00000000E+00 5.00000000E-01 1381 4.72222222E-01 5.55555555E-02 5.00000000E-01 1382 4.44444444E-01 1.11111111E-01 5.00000000E-01 1383 4.16666667E-01 1.66666667E-01 5.00000000E-01 1384 outvar_i_n : Printing only first 50 k-points. 1385 kptopt -11 1386P mkmem 49 1387 natom 3 1388 nband 11 1389 nbdbuf 2 1390 ngfft 18 18 20 1391 nkpt 97 1392- npkpt 2 1393 nsym 24 1394 ntypat 2 1395 occopt 4 1396 ortalg -2 1397 paral_kgb 1 1398 rprim 5.0503958866E+00 2.9158474246E+00 0.0000000000E+00 1399 -5.0503958866E+00 2.9158474246E+00 0.0000000000E+00 1400 0.0000000000E+00 0.0000000000E+00 6.6575051698E+00 1401 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 1402 spgroup 191 1403 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1404 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 1405 1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1 1406 -1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1 1407 0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1 1408 -1 -1 0 0 1 0 0 0 1 1 1 0 0 -1 0 0 0 -1 1409 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1410 0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 1411 -1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1 1412 1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1 1413 0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1 1414 1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1 1415 timopt -1 1416 tolwfr 1.00000000E-12 1417 tsmear 3.00000000E-02 Hartree 1418 typat 1 2 2 1419 wfoptalg 14 1420 outvars : Printing only first 50 k-points. 1421 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1422 -8.9085146585E-01 1.5430000008E+00 1.7615000010E+00 1423 8.9085146585E-01 1.5430000008E+00 1.7615000010E+00 1424 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1425 -1.6834652955E+00 2.9158474246E+00 3.3287525849E+00 1426 1.6834652955E+00 2.9158474246E+00 3.3287525849E+00 1427 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1428 3.3333333333E-01 6.6666666667E-01 5.0000000000E-01 1429 6.6666666667E-01 3.3333333333E-01 5.0000000000E-01 1430 znucl 12.00000 5.00000 1431 1432================================================================================ 1433 1434 Test the timer : 1435 a combined call timab(*,1,tsec) + timab(*,2,tsec) is 1436- CPU time = 1.9825E-06 sec, Wall time = 1.9849E-06 sec 1437 1438- Total cpu time (s,m,h): 19.5 0.33 0.005 1439- Total wall clock time (s,m,h): 29.9 0.50 0.008 1440- 1441- For major independent code sections, cpu and wall times (sec), 1442- as well as % of the time and number of calls for node 0- 1443-<BEGIN_TIMER mpi_nprocs = 2, omp_nthreads = 1, mpi_rank = 0> 1444- cpu_time = 9.7, wall_time = 14.9 1445- 1446- routine cpu % wall % number of calls Gflops 1447- (-1=no count) 1448- fourwf%(pot) 5.006 25.7 7.954 26.6 12157 -1.00 1449- nonlop(apply) 0.579 3.0 0.933 3.1 12157 -1.00 1450- pspini 0.395 2.0 0.495 1.7 1 -1.00 1451- invars2 0.225 1.2 0.225 0.8 1 -1.00 1452- timing timab 0.114 0.6 0.114 0.4 11 -1.00 1453- getghc-other 0.112 0.6 0.160 0.5 -1 -1.00 1454- vtowfk(ssdiag) 0.066 0.3 0.097 0.3 -1 -1.00 1455- abinit(2) 0.050 0.3 0.050 0.2 1 -1.00 1456- newkpt(excl. rwwf ) 0.019 0.1 0.042 0.1 -1 -1.00 1457- ewald 0.010 0.1 0.010 0.0 1 -1.00 1458- fourdp 0.004 0.0 0.004 0.0 3 -1.00 1459- mkcore 0.003 0.0 0.008 0.0 1 -1.00 1460- prep_bandfft_tabs 0.002 0.0 0.002 0.0 49 -1.00 1461- vtowfk(contrib) 0.002 0.0 0.002 0.0 49 -1.00 1462- kpgsph 0.001 0.0 0.001 0.0 146 -1.00 1463- xc:pot/=fourdp 0.001 0.0 0.003 0.0 1 -1.00 1464- setsym 0.000 0.0 0.001 0.0 1 -1.00 1465- status 0.000 0.0 0.000 0.0 23 -1.00 1466- vtowfk (1) 0.000 0.0 0.000 0.0 49 -1.00 1467- vtorho(MPI) 0.000 0.0 0.000 0.0 1 -1.00 1468- inwffil(excl. calls) 0.000 0.0 0.000 0.0 1 -1.00 1469- vtowfk3(contrib) 0.000 0.0 0.000 0.0 -1 -1.00 1470- cgwf3-O(npw) 0.000 0.0 0.000 0.0 -1 -1.00 1471- others (89) 0.000 0.0 0.000 0.0 -1 -1.00 1472-<END_TIMER> 1473- 1474- subtotal 6.591 33.8 10.103 33.8 1475 1476- For major independent code sections, cpu and wall times (sec), 1477- as well as % of the total time and number of calls 1478 1479-<BEGIN_TIMER mpi_nprocs = 2, omp_nthreads = 1, mpi_rank = world> 1480- cpu_time = 19.5, wall_time = 29.9 1481- 1482- routine cpu % wall % number of calls Gflops 1483- (-1=no count) 1484- fourwf%(pot) 9.813 50.3 15.861 53.1 23941 -1.00 1485- nonlop(apply) 1.148 5.9 1.911 6.4 23941 -1.00 1486- pspini 0.792 4.1 1.014 3.4 2 -1.00 1487- invars2 0.440 2.3 0.440 1.5 2 -1.00 1488- vtorho(MPI) 0.316 1.6 0.317 1.1 2 -1.00 1489- timing timab 0.228 1.2 0.231 0.8 22 -1.00 1490- getghc-other 0.220 1.1 0.323 1.1 -2 -1.00 1491- vtowfk(ssdiag) 0.131 0.7 0.207 0.7 -2 -1.00 1492- abinit(2) 0.091 0.5 0.092 0.3 2 -1.00 1493- newkpt(excl. rwwf ) 0.034 0.2 0.060 0.2 -2 -1.00 1494- ewald 0.020 0.1 0.027 0.1 2 -1.00 1495- fourdp 0.008 0.0 0.008 0.0 6 -1.00 1496- mkcore 0.006 0.0 0.011 0.0 2 -1.00 1497- prep_bandfft_tabs 0.005 0.0 0.008 0.0 97 -1.00 1498- vtowfk(contrib) 0.004 0.0 0.006 0.0 97 -1.00 1499- kpgsph 0.003 0.0 0.003 0.0 291 -1.00 1500- xc:pot/=fourdp 0.002 0.0 0.003 0.0 2 -1.00 1501- setsym 0.001 0.0 0.001 0.0 2 -1.00 1502- status 0.001 0.0 0.001 0.0 46 -1.00 1503- vtowfk (1) 0.001 0.0 0.001 0.0 97 -1.00 1504- inwffil(excl. calls) 0.000 0.0 0.000 0.0 2 -1.00 1505- vtowfk3(contrib) 0.000 0.0 0.000 0.0 -2 -1.00 1506- cgwf3-O(npw) 0.000 0.0 0.000 0.0 -2 -1.00 1507- others (89) 0.000 0.0 0.000 0.0 -1 -1.00 1508-<END_TIMER> 1509 1510- subtotal 13.261 68.0 20.525 68.8 1511 1512 Partitioning of abinit 1513- abinit 19.515 100.0 29.853 100.0 2 1514 1515- abinit(1) 0.043 0.2 0.047 0.2 2 1516- abinit(2) 0.091 0.5 0.092 0.3 2 1517- indefo+macroin+invars2m 0.442 2.3 0.442 1.5 2 1518- abinit(4) 0.045 0.2 0.047 0.2 2 1519- abinit(5) 0.037 0.2 0.037 0.1 2 1520- driver 18.621 95.4 28.942 96.9 2 1521- abinit(6) 0.008 0.0 0.015 0.1 2 1522- timing timab 0.228 1.2 0.231 0.8 22 1523 1524- subtotal 19.515 100.0 29.853 100.0 1525 1526 Partitioning of driver 1527- driver 18.621 95.4 28.942 96.9 2 1528 1529- gstateimg 18.586 95.2 28.907 96.8 2 1530- driver(aft. select case) 0.034 0.2 0.034 0.1 2 1531 1532- subtotal 18.621 95.4 28.942 96.9 1533 1534 Partitioning of gstateimg+gstate 1535- gstateimg 18.586 95.2 28.907 96.8 2 1536 1537- gstate->kpgsph 0.042 0.2 0.068 0.2 4 1538- gstate(pspini) 0.792 4.1 1.014 3.4 2 1539- gstate (2) 0.009 0.0 0.012 0.0 2 1540- gstate(...scfcv) 17.212 88.2 27.227 91.2 2 1541- gstate (3) 0.532 2.7 0.585 2.0 2 1542 1543- subtotal 18.586 95.2 28.907 96.8 1544 1545 Partitioning of scfcv 1546- scfcv 17.211 88.2 27.227 91.2 2 1547 1548- scfcv(iniloop, setvtr ) 0.033 0.2 0.047 0.2 2 1549- scfcv(vtorho(f)) 17.172 88.0 27.132 90.9 2 1550- scfcv(outscfcv) 0.006 0.0 0.047 0.2 2 1551 1552- subtotal 17.211 88.2 27.227 91.2 1553 1554 Partitioning of vtorho 1555- vtorho 17.172 88.0 27.132 90.9 2 1556 1557- vtorho(bef. vtowfk) 0.017 0.1 0.024 0.1 97 1558- vtowfk 16.818 86.2 26.769 89.7 97 1559- vtorho(MPI) 0.316 1.6 0.317 1.1 2 1560- vtorho(mkrho 2) 0.019 0.1 0.019 0.1 2 1561 1562- subtotal 17.172 88.0 27.132 90.9 1563 1564 Partitioning of vtowfk 1565- vtowfk 16.818 86.2 26.769 89.7 97 1566 1567- lobpcgwf 16.683 85.5 26.555 89.0 527 1568- vtowfk(subdiago) 0.124 0.6 0.199 0.7 527 1569- vtowfk(2) 0.007 0.0 0.007 0.0 -2 1570 1571- subtotal 16.818 86.2 26.769 89.7 1572 1573 Partitioning of getghc 1574- getghc 11.181 57.3 18.096 60.6 24385 1575 1576- fourwf%getghc 9.813 50.3 15.861 53.1 23941 1577- nonlop%getghc 1.148 5.9 1.911 6.4 23941 1578- getghc-other 0.220 1.1 0.323 1.1 -2 1579 1580- subtotal 11.181 57.3 18.096 60.6 1581 1582 Partitioning of fourwf (upwards partitioning) 1583- fourwf 9.813 50.3 15.861 53.1 23941 1584 1585- fourwf%getghc 9.813 50.3 15.861 53.1 23941 1586 1587- subtotal 9.813 50.3 15.861 53.1 1588 1589 Partitioning of prep_getghc 1590- prep_getghc 11.933 61.1 19.151 64.2 23941 1591 1592- prep_getghc(before if) 0.305 1.6 0.452 1.5 23941 1593- prep_getghc(bef. getghc) 0.009 0.0 0.018 0.1 444 1594- prep_getghc(alltoall) 0.284 1.5 0.406 1.4 47882 1595- prep_getghc(getghc - 1 ) 11.062 56.7 17.793 59.6 23497 1596- prep_getghc(getghc - 3 ) 0.183 0.9 0.355 1.2 444 1597- prep_getghc(getghc - 4 ) 0.019 0.1 0.035 0.1 444 1598- (other) 0.062 0.3 0.083 0.3 -1 1599 1600- subtotal 11.933 61.1 19.151 64.2 1601 1602 Partitioning of inwffil 1603- inwffil 0.036 0.2 0.061 0.2 2 1604 1605- inwffil(call newkpt) 0.036 0.2 0.061 0.2 2 1606 1607- subtotal 0.036 0.2 0.061 0.2 1608 1609 Partitioning of newkpt 1610- newkpt 0.035 0.2 0.061 0.2 2 1611 1612- newkpt(call wfconv) 0.018 0.1 0.020 0.1 97 1613- newkpt(after loop ) 0.015 0.1 0.039 0.1 2 1614 1615- subtotal 0.034 0.2 0.060 0.2 1616 1617 Partitioning of fourdp (upwards partitioning) 1618- fourdp 0.008 0.0 0.008 0.0 6 1619 1620- fourdp%(other) 0.008 0.0 0.008 0.0 6 1621 1622- subtotal 0.008 0.0 0.008 0.0 1623 1624 Partitioning of afterscfloop 1625- afterscfloop 0.000 0.0 0.000 0.0 2 1626 1627 1628- subtotal 0.000 0.0 0.000 0.0 1629 1630 Partitioning of outscfcv 1631- outscfcv 0.006 0.0 0.047 0.2 2 1632 1633- outscfcv([PAW]prtden) 0.001 0.0 0.041 0.1 2 1634 1635- subtotal 0.001 0.0 0.041 0.1 1636- 1637-Synchronisation (=leave_test) and MPI calls 1638- communic.MPI 0.331 1.7 0.356 1.2 6 1639- 1640- 1641- subtotal 0.000 0.0 0.000 0.0 1642 1643 Additional information 1644- timana(1) 0.000 0.0 0.000 0.0 2 1645- total timab 2.911 14.9 2.946 9.9 1470420 1646- fourwf 9.813 50.3 15.861 53.1 23941 1647- status 0.001 0.0 0.001 0.0 46 1648- nonlop(total) 1.148 5.9 1.911 6.4 23941 1649 1650 1651 Detailed analysis of some time consuming routines 1652 tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata 1653 (sec) (msec) (microsec) 1654- fourwf%(pot) 9.813 23941 0.410 12960 0.032 1655- fourwf%(den) 0.000 0 1656- fourdp 0.008 6 1.266 6480 0.195 1657- nonlop(apply) 1.148 23941 0.048 888 0.054 1658- nonlop(forces) 0.000 0 1659- nonlop(forstr) 0.000 0 1660- projbd 0.000 0 1661- xc:pot/=fourdp 0.002 2 0.769 6480 0.119 1662 1663================================================================================ 1664 1665 Suggested references for the acknowledgment of ABINIT usage. 1666 1667 The users of ABINIT have little formal obligations with respect to the ABINIT group 1668 (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). 1669 However, it is common practice in the scientific literature, 1670 to acknowledge the efforts of people that have made the research possible. 1671 In this spirit, please find below suggested citations of work written by ABINIT developers, 1672 corresponding to implementations inside of ABINIT that you have used in the present run. 1673 Note also that it will be of great value to readers of publications presenting these results, 1674 to read papers enabling them to understand the theoretical formalism and details 1675 of the ABINIT implementation. 1676 For information on why they are suggested, see also http://www.abinit.org/about/?text=acknowledgments. 1677 1678 [1] Large scale ab initio calculations based on three levels of parallelization 1679 F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008). 1680 Comment : in case paral_kgb is non-zero. Strong suggestion to cite this paper in your publications. 1681 This paper is also available at http://www.arxiv.org/abs/0707.3405 1682 1683 [2] ABINIT : First-principles approach of materials and nanosystem properties. 1684 X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, 1685 D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi 1686 S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, 1687 M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, 1688 M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger 1689 Computer Phys. Comm. 180, 2582-2615 (2009). 1690 Comment : the third generic paper describing the ABINIT project. 1691 Note that a version of this paper, that is not formatted for Computer Phys. Comm. 1692 is available at http://www.abinit.org/about/ABINIT_CPC_v10.pdf . 1693 The licence allows the authors to put it on the Web. 1694 1695 [3] A brief introduction to the ABINIT software package. 1696 X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, 1697 M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, 1698 L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan. 1699 Z. Kristallogr. 220, 558-562 (2005). 1700 Comment : the second generic paper describing the ABINIT project. Note that this paper 1701 should be cited especially if you are using the GW part of ABINIT, as several authors 1702 of this part are not in the list of authors of the first or third paper. 1703 The .pdf of the latter paper is available at http://www.abinit.org/about/zfk_0505-06_558-562.pdf. 1704 Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag, 1705 the licence allows the authors to put it on the Web). 1706 1707 1708 And optionally : 1709 1710 [4] First-principles computation of material properties : the ABINIT software project. 1711 X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, 1712 M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan. 1713 Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7 1714 Comment : the original paper describing the ABINIT project. 1715 1716 [5] Fast radix 2, 3, 4 and 5 kernels for Fast Fourier Transformations 1717 on computers with overlapping multiply-add instructions. 1718 S. Goedecker, SIAM J. on Scientific Computing 18, 1605 (1997). 1719- 1720- Proc. 0 individual time (sec): cpu= 9.7 wall= 14.9 1721 1722================================================================================ 1723 1724 Calculation completed. 1725.Delivered 0 WARNINGs and 0 COMMENTs to log file. 1726+Overall time at end (sec) : cpu= 19.5 wall= 29.9 1727