Program PWSCF v.5.4.0 starts on 4Aug2017 at 6: 2:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./Na2Tl.save/ file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 158 130 35 13356 10038 1397 Max 159 131 36 13359 10061 1402 Sum 5695 4707 1269 480877 361773 50403 bravais-lattice index = 14 lattice parameter (alat) = 15.6127 a.u. unit-cell volume = 4881.8742 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 248.00 number of Kohn-Sham states= 298 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.612651 celldm(2)= 1.000000 celldm(3)= 1.415262 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.422422 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.422422 0.906399 0.000000 ) a(3) = ( 0.000000 0.000000 1.415262 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.466043 -0.000000 ) b(2) = ( 0.000000 1.103266 -0.000000 ) b(3) = ( 0.000000 0.000000 0.706583 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Na 9.00 22.98980 Na( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7076312 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 214 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046729 k( 2) = ( 0.0140605 0.0220653 -0.0000000), wk = 0.0046729 k( 3) = ( 0.0281211 0.0441307 -0.0000000), wk = 0.0046729 k( 4) = ( 0.0421816 0.0661960 -0.0000000), wk = 0.0046729 k( 5) = ( 0.0562421 0.0882613 -0.0000000), wk = 0.0046729 k( 6) = ( 0.0703026 0.1103266 -0.0000000), wk = 0.0046729 k( 7) = ( 0.0843632 0.1323920 -0.0000000), wk = 0.0046729 k( 8) = ( 0.0984237 0.1544573 -0.0000000), wk = 0.0046729 k( 9) = ( 0.1124842 0.1765226 -0.0000000), wk = 0.0046729 k( 10) = ( 0.1265448 0.1985879 -0.0000000), wk = 0.0046729 k( 11) = ( 0.1406053 0.2206533 -0.0000000), wk = 0.0046729 k( 12) = ( 0.1546658 0.2427186 -0.0000000), wk = 0.0046729 k( 13) = ( 0.1687263 0.2647839 -0.0000000), wk = 0.0046729 k( 14) = ( 0.1827869 0.2868492 -0.0000000), wk = 0.0046729 k( 15) = ( 0.1968474 0.3089146 -0.0000000), wk = 0.0046729 k( 16) = ( 0.2109079 0.3309799 -0.0000000), wk = 0.0046729 k( 17) = ( 0.2249685 0.3530452 -0.0000000), wk = 0.0046729 k( 18) = ( 0.2390290 0.3751105 -0.0000000), wk = 0.0046729 k( 19) = ( 0.2530895 0.3971759 -0.0000000), wk = 0.0046729 k( 20) = ( 0.2671501 0.4192412 -0.0000000), wk = 0.0046729 k( 21) = ( 0.2812106 0.4413065 -0.0000000), wk = 0.0046729 k( 22) = ( 0.2952711 0.4633718 -0.0000000), wk = 0.0046729 k( 23) = ( 0.3093316 0.4854372 -0.0000000), wk = 0.0046729 k( 24) = ( 0.3233922 0.5075025 -0.0000000), wk = 0.0046729 k( 25) = ( 0.3374527 0.5295678 -0.0000000), wk = 0.0046729 k( 26) = ( 0.3515132 0.5516331 -0.0000000), wk = 0.0046729 k( 27) = ( 0.3515132 0.5516331 -0.0000000), wk = 0.0046729 k( 28) = ( 0.3264051 0.5516331 -0.0000000), wk = 0.0046729 k( 29) = ( 0.3012971 0.5516332 -0.0000000), wk = 0.0046729 k( 30) = ( 0.2761890 0.5516331 -0.0000000), wk = 0.0046729 k( 31) = ( 0.2510809 0.5516331 -0.0000000), wk = 0.0046729 k( 32) = ( 0.2259728 0.5516331 -0.0000000), wk = 0.0046729 k( 33) = ( 0.2008647 0.5516331 -0.0000000), wk = 0.0046729 k( 34) = ( 0.1757566 0.5516332 -0.0000000), wk = 0.0046729 k( 35) = ( 0.1506485 0.5516331 -0.0000000), wk = 0.0046729 k( 36) = ( 0.1255404 0.5516331 -0.0000000), wk = 0.0046729 k( 37) = ( 0.1004324 0.5516331 -0.0000000), wk = 0.0046729 k( 38) = ( 0.0753243 0.5516332 -0.0000000), wk = 0.0046729 k( 39) = ( 0.0502162 0.5516331 -0.0000000), wk = 0.0046729 k( 40) = ( 0.0251081 0.5516331 -0.0000000), wk = 0.0046729 k( 41) = ( 0.0000000 0.5516331 -0.0000000), wk = 0.0046729 k( 42) = ( 0.0000000 0.5516331 -0.0000000), wk = 0.0046729 k( 43) = ( 0.0000000 0.5516331 0.0252351), wk = 0.0046729 k( 44) = ( 0.0000000 0.5516331 0.0504702), wk = 0.0046729 k( 45) = ( 0.0000000 0.5516331 0.0757053), wk = 0.0046729 k( 46) = ( 0.0000000 0.5516331 0.1009404), wk = 0.0046729 k( 47) = ( 0.0000000 0.5516331 0.1261755), wk = 0.0046729 k( 48) = ( 0.0000000 0.5516331 0.1514106), wk = 0.0046729 k( 49) = ( 0.0000000 0.5516331 0.1766457), wk = 0.0046729 k( 50) = ( 0.0000000 0.5516331 0.2018808), wk = 0.0046729 k( 51) = ( 0.0000000 0.5516331 0.2271159), wk = 0.0046729 k( 52) = ( 0.0000000 0.5516331 0.2523510), wk = 0.0046729 k( 53) = ( 0.0000000 0.5516331 0.2775861), wk = 0.0046729 k( 54) = ( 0.0000000 0.5516331 0.3028212), wk = 0.0046729 k( 55) = ( 0.0000000 0.5516331 0.3280563), wk = 0.0046729 k( 56) = ( 0.0000000 0.5516331 0.3532914), wk = 0.0046729 k( 57) = ( 0.0000000 0.5516331 0.3532914), wk = 0.0046729 k( 58) = ( 0.0251081 0.5516331 0.3532914), wk = 0.0046729 k( 59) = ( 0.0502162 0.5516331 0.3532914), wk = 0.0046729 k( 60) = ( 0.0753243 0.5516332 0.3532914), wk = 0.0046729 k( 61) = ( 0.1004324 0.5516331 0.3532914), wk = 0.0046729 k( 62) = ( 0.1255404 0.5516331 0.3532914), wk = 0.0046729 k( 63) = ( 0.1506485 0.5516331 0.3532914), wk = 0.0046729 k( 64) = ( 0.1757566 0.5516332 0.3532914), wk = 0.0046729 k( 65) = ( 0.2008647 0.5516331 0.3532914), wk = 0.0046729 k( 66) = ( 0.2259728 0.5516331 0.3532914), wk = 0.0046729 k( 67) = ( 0.2510809 0.5516331 0.3532914), wk = 0.0046729 k( 68) = ( 0.2761890 0.5516331 0.3532914), wk = 0.0046729 k( 69) = ( 0.3012971 0.5516332 0.3532914), wk = 0.0046729 k( 70) = ( 0.3264051 0.5516331 0.3532914), wk = 0.0046729 k( 71) = ( 0.3515132 0.5516331 0.3532914), wk = 0.0046729 k( 72) = ( 0.3515132 0.5516331 0.3532914), wk = 0.0046729 k( 73) = ( 0.3374527 0.5295678 0.3532914), wk = 0.0046729 k( 74) = ( 0.3233922 0.5075025 0.3532914), wk = 0.0046729 k( 75) = ( 0.3093316 0.4854372 0.3532914), wk = 0.0046729 k( 76) = ( 0.2952711 0.4633718 0.3532914), wk = 0.0046729 k( 77) = ( 0.2812106 0.4413065 0.3532914), wk = 0.0046729 k( 78) = ( 0.2671501 0.4192412 0.3532914), wk = 0.0046729 k( 79) = ( 0.2530895 0.3971759 0.3532914), wk = 0.0046729 k( 80) = ( 0.2390290 0.3751105 0.3532914), wk = 0.0046729 k( 81) = ( 0.2249685 0.3530452 0.3532914), wk = 0.0046729 k( 82) = ( 0.2109079 0.3309799 0.3532914), wk = 0.0046729 k( 83) = ( 0.1968474 0.3089146 0.3532914), wk = 0.0046729 k( 84) = ( 0.1827869 0.2868492 0.3532914), wk = 0.0046729 k( 85) = ( 0.1687263 0.2647839 0.3532914), wk = 0.0046729 k( 86) = ( 0.1546658 0.2427186 0.3532914), wk = 0.0046729 k( 87) = ( 0.1406053 0.2206533 0.3532914), wk = 0.0046729 k( 88) = ( 0.1265448 0.1985879 0.3532914), wk = 0.0046729 k( 89) = ( 0.1124842 0.1765226 0.3532914), wk = 0.0046729 k( 90) = ( 0.0984237 0.1544573 0.3532914), wk = 0.0046729 k( 91) = ( 0.0843632 0.1323920 0.3532914), wk = 0.0046729 k( 92) = ( 0.0703026 0.1103266 0.3532914), wk = 0.0046729 k( 93) = ( 0.0562421 0.0882613 0.3532914), wk = 0.0046729 k( 94) = ( 0.0421816 0.0661960 0.3532914), wk = 0.0046729 k( 95) = ( 0.0281211 0.0441307 0.3532914), wk = 0.0046729 k( 96) = ( 0.0140605 0.0220653 0.3532914), wk = 0.0046729 k( 97) = ( 0.0000000 0.0000000 0.3532914), wk = 0.0046729 k( 98) = ( 0.0000000 0.0000000 0.3532914), wk = 0.0046729 k( 99) = ( 0.0000000 0.0000000 0.3280563), wk = 0.0046729 k( 100) = ( 0.0000000 0.0000000 0.3028212), wk = 0.0046729 k( 101) = ( 0.0000000 0.0000000 0.2775861), wk = 0.0046729 k( 102) = ( 0.0000000 0.0000000 0.2523510), wk = 0.0046729 k( 103) = ( 0.0000000 0.0000000 0.2271159), wk = 0.0046729 k( 104) = ( 0.0000000 0.0000000 0.2018808), wk = 0.0046729 k( 105) = ( 0.0000000 0.0000000 0.1766457), wk = 0.0046729 k( 106) = ( 0.0000000 0.0000000 0.1514106), wk = 0.0046729 k( 107) = ( 0.0000000 0.0000000 0.1261755), wk = 0.0046729 k( 108) = ( 0.0000000 0.0000000 0.1009404), wk = 0.0046729 k( 109) = ( 0.0000000 0.0000000 0.0757053), wk = 0.0046729 k( 110) = ( 0.0000000 0.0000000 0.0504702), wk = 0.0046729 k( 111) = ( 0.0000000 0.0000000 0.0252351), wk = 0.0046729 k( 112) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046729 k( 113) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046729 k( 114) = ( -0.0217391 0.0138527 -0.0000000), wk = 0.0046729 k( 115) = ( -0.0434783 0.0277053 -0.0000000), wk = 0.0046729 k( 116) = ( -0.0652174 0.0415580 -0.0000000), wk = 0.0046729 k( 117) = ( -0.0869565 0.0554107 -0.0000000), wk = 0.0046729 k( 118) = ( -0.1086957 0.0692633 -0.0000000), wk = 0.0046729 k( 119) = ( -0.1304348 0.0831160 -0.0000000), wk = 0.0046729 k( 120) = ( -0.1521739 0.0969687 -0.0000000), wk = 0.0046729 k( 121) = ( -0.1739130 0.1108214 -0.0000000), wk = 0.0046729 k( 122) = ( -0.1956522 0.1246740 -0.0000000), wk = 0.0046729 k( 123) = ( -0.2173913 0.1385267 -0.0000000), wk = 0.0046729 k( 124) = ( -0.2391304 0.1523794 -0.0000000), wk = 0.0046729 k( 125) = ( -0.2608696 0.1662320 -0.0000000), wk = 0.0046729 k( 126) = ( -0.2826087 0.1800847 -0.0000000), wk = 0.0046729 k( 127) = ( -0.3043478 0.1939374 -0.0000000), wk = 0.0046729 k( 128) = ( -0.3260870 0.2077901 -0.0000000), wk = 0.0046729 k( 129) = ( -0.3478261 0.2216427 -0.0000000), wk = 0.0046729 k( 130) = ( -0.3695652 0.2354954 -0.0000000), wk = 0.0046729 k( 131) = ( -0.3913044 0.2493481 -0.0000000), wk = 0.0046729 k( 132) = ( -0.4130435 0.2632007 -0.0000000), wk = 0.0046729 k( 133) = ( -0.4347826 0.2770534 -0.0000000), wk = 0.0046729 k( 134) = ( -0.4565217 0.2909061 -0.0000000), wk = 0.0046729 k( 135) = ( -0.4782609 0.3047587 -0.0000000), wk = 0.0046729 k( 136) = ( -0.5000000 0.3186114 -0.0000000), wk = 0.0046729 k( 137) = ( -0.5000000 0.3186114 -0.0000000), wk = 0.0046729 k( 138) = ( -0.4865012 0.3397952 -0.0000000), wk = 0.0046729 k( 139) = ( -0.4730024 0.3609790 -0.0000000), wk = 0.0046729 k( 140) = ( -0.4595036 0.3821628 -0.0000000), wk = 0.0046729 k( 141) = ( -0.4460048 0.4033466 -0.0000000), wk = 0.0046729 k( 142) = ( -0.4325060 0.4245304 -0.0000000), wk = 0.0046729 k( 143) = ( -0.4190072 0.4457142 -0.0000000), wk = 0.0046729 k( 144) = ( -0.4055084 0.4668980 -0.0000000), wk = 0.0046729 k( 145) = ( -0.3920096 0.4880818 -0.0000000), wk = 0.0046729 k( 146) = ( -0.3785108 0.5092656 -0.0000000), wk = 0.0046729 k( 147) = ( -0.3650120 0.5304494 -0.0000000), wk = 0.0046729 k( 148) = ( -0.3515132 0.5516331 -0.0000000), wk = 0.0046729 k( 149) = ( -0.3515132 0.5516331 -0.0000000), wk = 0.0046729 k( 150) = ( -0.3515132 0.5516331 0.0252351), wk = 0.0046729 k( 151) = ( -0.3515132 0.5516331 0.0504702), wk = 0.0046729 k( 152) = ( -0.3515132 0.5516331 0.0757053), wk = 0.0046729 k( 153) = ( -0.3515132 0.5516331 0.1009404), wk = 0.0046729 k( 154) = ( -0.3515132 0.5516331 0.1261755), wk = 0.0046729 k( 155) = ( -0.3515132 0.5516331 0.1514106), wk = 0.0046729 k( 156) = ( -0.3515132 0.5516331 0.1766457), wk = 0.0046729 k( 157) = ( -0.3515132 0.5516331 0.2018808), wk = 0.0046729 k( 158) = ( -0.3515132 0.5516331 0.2271159), wk = 0.0046729 k( 159) = ( -0.3515132 0.5516331 0.2523510), wk = 0.0046729 k( 160) = ( -0.3515132 0.5516331 0.2775861), wk = 0.0046729 k( 161) = ( -0.3515132 0.5516331 0.3028212), wk = 0.0046729 k( 162) = ( -0.3515132 0.5516331 0.3280563), wk = 0.0046729 k( 163) = ( -0.3515132 0.5516331 0.3532914), wk = 0.0046729 k( 164) = ( -0.3515132 0.5516331 0.3532914), wk = 0.0046729 k( 165) = ( -0.3650120 0.5304494 0.3532914), wk = 0.0046729 k( 166) = ( -0.3785108 0.5092656 0.3532914), wk = 0.0046729 k( 167) = ( -0.3920096 0.4880818 0.3532914), wk = 0.0046729 k( 168) = ( -0.4055084 0.4668980 0.3532914), wk = 0.0046729 k( 169) = ( -0.4190072 0.4457142 0.3532914), wk = 0.0046729 k( 170) = ( -0.4325060 0.4245304 0.3532914), wk = 0.0046729 k( 171) = ( -0.4460048 0.4033466 0.3532914), wk = 0.0046729 k( 172) = ( -0.4595036 0.3821628 0.3532914), wk = 0.0046729 k( 173) = ( -0.4730024 0.3609790 0.3532914), wk = 0.0046729 k( 174) = ( -0.4865012 0.3397952 0.3532914), wk = 0.0046729 k( 175) = ( -0.5000000 0.3186114 0.3532914), wk = 0.0046729 k( 176) = ( -0.5000000 0.3186114 0.3532914), wk = 0.0046729 k( 177) = ( -0.5000000 0.3186114 0.3280563), wk = 0.0046729 k( 178) = ( -0.5000000 0.3186114 0.3028212), wk = 0.0046729 k( 179) = ( -0.5000000 0.3186114 0.2775861), wk = 0.0046729 k( 180) = ( -0.5000000 0.3186114 0.2523510), wk = 0.0046729 k( 181) = ( -0.5000000 0.3186114 0.2271159), wk = 0.0046729 k( 182) = ( -0.5000000 0.3186114 0.2018808), wk = 0.0046729 k( 183) = ( -0.5000000 0.3186114 0.1766457), wk = 0.0046729 k( 184) = ( -0.5000000 0.3186114 0.1514106), wk = 0.0046729 k( 185) = ( -0.5000000 0.3186114 0.1261755), wk = 0.0046729 k( 186) = ( -0.5000000 0.3186114 0.1009404), wk = 0.0046729 k( 187) = ( -0.5000000 0.3186114 0.0757053), wk = 0.0046729 k( 188) = ( -0.5000000 0.3186114 0.0504702), wk = 0.0046729 k( 189) = ( -0.5000000 0.3186114 0.0252351), wk = 0.0046729 k( 190) = ( -0.5000000 0.3186114 -0.0000000), wk = 0.0046729 k( 191) = ( 0.0000000 0.0000000 0.3532914), wk = 0.0046729 k( 192) = ( -0.0217391 0.0138527 0.3532914), wk = 0.0046729 k( 193) = ( -0.0434783 0.0277053 0.3532914), wk = 0.0046729 k( 194) = ( -0.0652174 0.0415580 0.3532914), wk = 0.0046729 k( 195) = ( -0.0869565 0.0554107 0.3532914), wk = 0.0046729 k( 196) = ( -0.1086957 0.0692633 0.3532914), wk = 0.0046729 k( 197) = ( -0.1304348 0.0831160 0.3532914), wk = 0.0046729 k( 198) = ( -0.1521739 0.0969687 0.3532914), wk = 0.0046729 k( 199) = ( -0.1739130 0.1108214 0.3532914), wk = 0.0046729 k( 200) = ( -0.1956522 0.1246740 0.3532914), wk = 0.0046729 k( 201) = ( -0.2173913 0.1385267 0.3532914), wk = 0.0046729 k( 202) = ( -0.2391304 0.1523794 0.3532914), wk = 0.0046729 k( 203) = ( -0.2608696 0.1662320 0.3532914), wk = 0.0046729 k( 204) = ( -0.2826087 0.1800847 0.3532914), wk = 0.0046729 k( 205) = ( -0.3043478 0.1939374 0.3532914), wk = 0.0046729 k( 206) = ( -0.3260870 0.2077901 0.3532914), wk = 0.0046729 k( 207) = ( -0.3478261 0.2216427 0.3532914), wk = 0.0046729 k( 208) = ( -0.3695652 0.2354954 0.3532914), wk = 0.0046729 k( 209) = ( -0.3913044 0.2493481 0.3532914), wk = 0.0046729 k( 210) = ( -0.4130435 0.2632007 0.3532914), wk = 0.0046729 k( 211) = ( -0.4347826 0.2770534 0.3532914), wk = 0.0046729 k( 212) = ( -0.4565217 0.2909061 0.3532914), wk = 0.0046729 k( 213) = ( -0.4782609 0.3047587 0.3532914), wk = 0.0046729 k( 214) = ( -0.5000000 0.3186114 0.3532914), wk = 0.0046729 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046729 k( 2) = ( 0.0140605 0.0140605 -0.0000000), wk = 0.0046729 k( 3) = ( 0.0281211 0.0281211 -0.0000000), wk = 0.0046729 k( 4) = ( 0.0421816 0.0421816 -0.0000000), wk = 0.0046729 k( 5) = ( 0.0562421 0.0562421 -0.0000000), wk = 0.0046729 k( 6) = ( 0.0703026 0.0703026 -0.0000000), wk = 0.0046729 k( 7) = ( 0.0843632 0.0843632 -0.0000000), wk = 0.0046729 k( 8) = ( 0.0984237 0.0984237 -0.0000000), wk = 0.0046729 k( 9) = ( 0.1124842 0.1124842 -0.0000000), wk = 0.0046729 k( 10) = ( 0.1265448 0.1265448 -0.0000000), wk = 0.0046729 k( 11) = ( 0.1406053 0.1406053 -0.0000000), wk = 0.0046729 k( 12) = ( 0.1546658 0.1546658 -0.0000000), wk = 0.0046729 k( 13) = ( 0.1687263 0.1687264 0.0000000), wk = 0.0046729 k( 14) = ( 0.1827869 0.1827869 0.0000000), wk = 0.0046729 k( 15) = ( 0.1968474 0.1968474 -0.0000000), wk = 0.0046729 k( 16) = ( 0.2109079 0.2109079 -0.0000000), wk = 0.0046729 k( 17) = ( 0.2249685 0.2249685 -0.0000000), wk = 0.0046729 k( 18) = ( 0.2390290 0.2390290 0.0000000), wk = 0.0046729 k( 19) = ( 0.2530895 0.2530895 -0.0000000), wk = 0.0046729 k( 20) = ( 0.2671501 0.2671501 0.0000000), wk = 0.0046729 k( 21) = ( 0.2812106 0.2812106 -0.0000000), wk = 0.0046729 k( 22) = ( 0.2952711 0.2952711 -0.0000000), wk = 0.0046729 k( 23) = ( 0.3093316 0.3093316 -0.0000000), wk = 0.0046729 k( 24) = ( 0.3233922 0.3233922 -0.0000000), wk = 0.0046729 k( 25) = ( 0.3374527 0.3374527 0.0000000), wk = 0.0046729 k( 26) = ( 0.3515132 0.3515132 -0.0000000), wk = 0.0046729 k( 27) = ( 0.3515132 0.3515132 -0.0000000), wk = 0.0046729 k( 28) = ( 0.3264051 0.3621194 -0.0000000), wk = 0.0046729 k( 29) = ( 0.3012971 0.3727256 0.0000000), wk = 0.0046729 k( 30) = ( 0.2761890 0.3833318 -0.0000000), wk = 0.0046729 k( 31) = ( 0.2510809 0.3939380 0.0000000), wk = 0.0046729 k( 32) = ( 0.2259728 0.4045442 -0.0000000), wk = 0.0046729 k( 33) = ( 0.2008647 0.4151504 0.0000000), wk = 0.0046729 k( 34) = ( 0.1757566 0.4257566 -0.0000000), wk = 0.0046729 k( 35) = ( 0.1506485 0.4363628 0.0000000), wk = 0.0046729 k( 36) = ( 0.1255404 0.4469690 0.0000000), wk = 0.0046729 k( 37) = ( 0.1004324 0.4575752 0.0000000), wk = 0.0046729 k( 38) = ( 0.0753243 0.4681814 0.0000000), wk = 0.0046729 k( 39) = ( 0.0502162 0.4787876 0.0000000), wk = 0.0046729 k( 40) = ( 0.0251081 0.4893938 0.0000000), wk = 0.0046729 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0046729 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0046729 k( 43) = ( 0.0000000 0.5000000 0.0357143), wk = 0.0046729 k( 44) = ( 0.0000000 0.5000000 0.0714286), wk = 0.0046729 k( 45) = ( 0.0000000 0.5000000 0.1071429), wk = 0.0046729 k( 46) = ( 0.0000000 0.5000000 0.1428571), wk = 0.0046729 k( 47) = ( 0.0000000 0.5000000 0.1785714), wk = 0.0046729 k( 48) = ( 0.0000000 0.5000000 0.2142857), wk = 0.0046729 k( 49) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0046729 k( 50) = ( 0.0000000 0.5000000 0.2857143), wk = 0.0046729 k( 51) = ( 0.0000000 0.5000000 0.3214286), wk = 0.0046729 k( 52) = ( 0.0000000 0.5000000 0.3571429), wk = 0.0046729 k( 53) = ( 0.0000000 0.5000000 0.3928571), wk = 0.0046729 k( 54) = ( 0.0000000 0.5000000 0.4285714), wk = 0.0046729 k( 55) = ( 0.0000000 0.5000000 0.4642857), wk = 0.0046729 k( 56) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0046729 k( 57) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0046729 k( 58) = ( 0.0251081 0.4893938 0.5000000), wk = 0.0046729 k( 59) = ( 0.0502162 0.4787876 0.5000000), wk = 0.0046729 k( 60) = ( 0.0753243 0.4681814 0.5000000), wk = 0.0046729 k( 61) = ( 0.1004324 0.4575752 0.5000000), wk = 0.0046729 k( 62) = ( 0.1255404 0.4469690 0.5000000), wk = 0.0046729 k( 63) = ( 0.1506485 0.4363628 0.5000000), wk = 0.0046729 k( 64) = ( 0.1757566 0.4257566 0.5000000), wk = 0.0046729 k( 65) = ( 0.2008647 0.4151504 0.5000000), wk = 0.0046729 k( 66) = ( 0.2259728 0.4045442 0.5000000), wk = 0.0046729 k( 67) = ( 0.2510809 0.3939380 0.5000000), wk = 0.0046729 k( 68) = ( 0.2761890 0.3833318 0.5000000), wk = 0.0046729 k( 69) = ( 0.3012971 0.3727256 0.5000000), wk = 0.0046729 k( 70) = ( 0.3264051 0.3621194 0.5000000), wk = 0.0046729 k( 71) = ( 0.3515132 0.3515132 0.5000000), wk = 0.0046729 k( 72) = ( 0.3515132 0.3515132 0.5000000), wk = 0.0046729 k( 73) = ( 0.3374527 0.3374527 0.5000000), wk = 0.0046729 k( 74) = ( 0.3233922 0.3233922 0.5000000), wk = 0.0046729 k( 75) = ( 0.3093316 0.3093316 0.5000000), wk = 0.0046729 k( 76) = ( 0.2952711 0.2952711 0.5000000), wk = 0.0046729 k( 77) = ( 0.2812106 0.2812106 0.5000000), wk = 0.0046729 k( 78) = ( 0.2671501 0.2671501 0.5000000), wk = 0.0046729 k( 79) = ( 0.2530895 0.2530895 0.5000000), wk = 0.0046729 k( 80) = ( 0.2390290 0.2390290 0.5000000), wk = 0.0046729 k( 81) = ( 0.2249685 0.2249685 0.5000000), wk = 0.0046729 k( 82) = ( 0.2109079 0.2109079 0.5000000), wk = 0.0046729 k( 83) = ( 0.1968474 0.1968474 0.5000000), wk = 0.0046729 k( 84) = ( 0.1827869 0.1827869 0.5000000), wk = 0.0046729 k( 85) = ( 0.1687263 0.1687264 0.5000000), wk = 0.0046729 k( 86) = ( 0.1546658 0.1546658 0.5000000), wk = 0.0046729 k( 87) = ( 0.1406053 0.1406053 0.5000000), wk = 0.0046729 k( 88) = ( 0.1265448 0.1265448 0.5000000), wk = 0.0046729 k( 89) = ( 0.1124842 0.1124842 0.5000000), wk = 0.0046729 k( 90) = ( 0.0984237 0.0984237 0.5000000), wk = 0.0046729 k( 91) = ( 0.0843632 0.0843632 0.5000000), wk = 0.0046729 k( 92) = ( 0.0703026 0.0703026 0.5000000), wk = 0.0046729 k( 93) = ( 0.0562421 0.0562421 0.5000000), wk = 0.0046729 k( 94) = ( 0.0421816 0.0421816 0.5000000), wk = 0.0046729 k( 95) = ( 0.0281211 0.0281211 0.5000000), wk = 0.0046729 k( 96) = ( 0.0140605 0.0140605 0.5000000), wk = 0.0046729 k( 97) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0046729 k( 98) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0046729 k( 99) = ( 0.0000000 0.0000000 0.4642857), wk = 0.0046729 k( 100) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0046729 k( 101) = ( 0.0000000 0.0000000 0.3928571), wk = 0.0046729 k( 102) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0046729 k( 103) = ( 0.0000000 0.0000000 0.3214286), wk = 0.0046729 k( 104) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0046729 k( 105) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0046729 k( 106) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0046729 k( 107) = ( 0.0000000 0.0000000 0.1785714), wk = 0.0046729 k( 108) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0046729 k( 109) = ( 0.0000000 0.0000000 0.1071429), wk = 0.0046729 k( 110) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0046729 k( 111) = ( 0.0000000 0.0000000 0.0357143), wk = 0.0046729 k( 112) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046729 k( 113) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046729 k( 114) = ( -0.0217391 0.0217391 0.0000000), wk = 0.0046729 k( 115) = ( -0.0434783 0.0434783 0.0000000), wk = 0.0046729 k( 116) = ( -0.0652174 0.0652174 -0.0000000), wk = 0.0046729 k( 117) = ( -0.0869565 0.0869565 0.0000000), wk = 0.0046729 k( 118) = ( -0.1086957 0.1086957 0.0000000), wk = 0.0046729 k( 119) = ( -0.1304348 0.1304348 -0.0000000), wk = 0.0046729 k( 120) = ( -0.1521739 0.1521739 0.0000000), wk = 0.0046729 k( 121) = ( -0.1739130 0.1739130 0.0000000), wk = 0.0046729 k( 122) = ( -0.1956522 0.1956522 0.0000000), wk = 0.0046729 k( 123) = ( -0.2173913 0.2173913 0.0000000), wk = 0.0046729 k( 124) = ( -0.2391304 0.2391304 0.0000000), wk = 0.0046729 k( 125) = ( -0.2608696 0.2608696 0.0000000), wk = 0.0046729 k( 126) = ( -0.2826087 0.2826087 0.0000000), wk = 0.0046729 k( 127) = ( -0.3043478 0.3043478 0.0000000), wk = 0.0046729 k( 128) = ( -0.3260870 0.3260870 -0.0000000), wk = 0.0046729 k( 129) = ( -0.3478261 0.3478261 0.0000000), wk = 0.0046729 k( 130) = ( -0.3695652 0.3695652 0.0000000), wk = 0.0046729 k( 131) = ( -0.3913044 0.3913044 0.0000000), wk = 0.0046729 k( 132) = ( -0.4130435 0.4130435 0.0000000), wk = 0.0046729 k( 133) = ( -0.4347826 0.4347826 -0.0000000), wk = 0.0046729 k( 134) = ( -0.4565217 0.4565217 -0.0000000), wk = 0.0046729 k( 135) = ( -0.4782609 0.4782609 -0.0000000), wk = 0.0046729 k( 136) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0046729 k( 137) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0046729 k( 138) = ( -0.4865012 0.5134988 0.0000000), wk = 0.0046729 k( 139) = ( -0.4730024 0.5269976 0.0000000), wk = 0.0046729 k( 140) = ( -0.4595036 0.5404964 -0.0000000), wk = 0.0046729 k( 141) = ( -0.4460048 0.5539952 0.0000000), wk = 0.0046729 k( 142) = ( -0.4325060 0.5674940 -0.0000000), wk = 0.0046729 k( 143) = ( -0.4190072 0.5809928 -0.0000000), wk = 0.0046729 k( 144) = ( -0.4055084 0.5944916 0.0000000), wk = 0.0046729 k( 145) = ( -0.3920096 0.6079904 0.0000000), wk = 0.0046729 k( 146) = ( -0.3785108 0.6214892 0.0000000), wk = 0.0046729 k( 147) = ( -0.3650120 0.6349880 0.0000000), wk = 0.0046729 k( 148) = ( -0.3515132 0.6484868 0.0000000), wk = 0.0046729 k( 149) = ( -0.3515132 0.6484868 0.0000000), wk = 0.0046729 k( 150) = ( -0.3515132 0.6484868 0.0357143), wk = 0.0046729 k( 151) = ( -0.3515132 0.6484868 0.0714286), wk = 0.0046729 k( 152) = ( -0.3515132 0.6484868 0.1071429), wk = 0.0046729 k( 153) = ( -0.3515132 0.6484868 0.1428571), wk = 0.0046729 k( 154) = ( -0.3515132 0.6484868 0.1785714), wk = 0.0046729 k( 155) = ( -0.3515132 0.6484868 0.2142857), wk = 0.0046729 k( 156) = ( -0.3515132 0.6484868 0.2500000), wk = 0.0046729 k( 157) = ( -0.3515132 0.6484868 0.2857143), wk = 0.0046729 k( 158) = ( -0.3515132 0.6484868 0.3214286), wk = 0.0046729 k( 159) = ( -0.3515132 0.6484868 0.3571429), wk = 0.0046729 k( 160) = ( -0.3515132 0.6484868 0.3928571), wk = 0.0046729 k( 161) = ( -0.3515132 0.6484868 0.4285714), wk = 0.0046729 k( 162) = ( -0.3515132 0.6484868 0.4642857), wk = 0.0046729 k( 163) = ( -0.3515132 0.6484868 0.5000000), wk = 0.0046729 k( 164) = ( -0.3515132 0.6484868 0.5000000), wk = 0.0046729 k( 165) = ( -0.3650120 0.6349880 0.5000000), wk = 0.0046729 k( 166) = ( -0.3785108 0.6214892 0.5000000), wk = 0.0046729 k( 167) = ( -0.3920096 0.6079904 0.5000000), wk = 0.0046729 k( 168) = ( -0.4055084 0.5944916 0.5000000), wk = 0.0046729 k( 169) = ( -0.4190072 0.5809928 0.5000000), wk = 0.0046729 k( 170) = ( -0.4325060 0.5674940 0.5000000), wk = 0.0046729 k( 171) = ( -0.4460048 0.5539952 0.5000000), wk = 0.0046729 k( 172) = ( -0.4595036 0.5404964 0.5000000), wk = 0.0046729 k( 173) = ( -0.4730024 0.5269976 0.5000000), wk = 0.0046729 k( 174) = ( -0.4865012 0.5134988 0.5000000), wk = 0.0046729 k( 175) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0046729 k( 176) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0046729 k( 177) = ( -0.5000000 0.5000000 0.4642857), wk = 0.0046729 k( 178) = ( -0.5000000 0.5000000 0.4285714), wk = 0.0046729 k( 179) = ( -0.5000000 0.5000000 0.3928571), wk = 0.0046729 k( 180) = ( -0.5000000 0.5000000 0.3571429), wk = 0.0046729 k( 181) = ( -0.5000000 0.5000000 0.3214286), wk = 0.0046729 k( 182) = ( -0.5000000 0.5000000 0.2857143), wk = 0.0046729 k( 183) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0046729 k( 184) = ( -0.5000000 0.5000000 0.2142857), wk = 0.0046729 k( 185) = ( -0.5000000 0.5000000 0.1785714), wk = 0.0046729 k( 186) = ( -0.5000000 0.5000000 0.1428571), wk = 0.0046729 k( 187) = ( -0.5000000 0.5000000 0.1071429), wk = 0.0046729 k( 188) = ( -0.5000000 0.5000000 0.0714286), wk = 0.0046729 k( 189) = ( -0.5000000 0.5000000 0.0357143), wk = 0.0046729 k( 190) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0046729 k( 191) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0046729 k( 192) = ( -0.0217391 0.0217391 0.5000000), wk = 0.0046729 k( 193) = ( -0.0434783 0.0434783 0.5000000), wk = 0.0046729 k( 194) = ( -0.0652174 0.0652174 0.5000000), wk = 0.0046729 k( 195) = ( -0.0869565 0.0869565 0.5000000), wk = 0.0046729 k( 196) = ( -0.1086957 0.1086957 0.5000000), wk = 0.0046729 k( 197) = ( -0.1304348 0.1304348 0.5000000), wk = 0.0046729 k( 198) = ( -0.1521739 0.1521739 0.5000000), wk = 0.0046729 k( 199) = ( -0.1739130 0.1739130 0.5000000), wk = 0.0046729 k( 200) = ( -0.1956522 0.1956522 0.5000000), wk = 0.0046729 k( 201) = ( -0.2173913 0.2173913 0.5000000), wk = 0.0046729 k( 202) = ( -0.2391304 0.2391304 0.5000000), wk = 0.0046729 k( 203) = ( -0.2608696 0.2608696 0.5000000), wk = 0.0046729 k( 204) = ( -0.2826087 0.2826087 0.5000000), wk = 0.0046729 k( 205) = ( -0.3043478 0.3043478 0.5000000), wk = 0.0046729 k( 206) = ( -0.3260870 0.3260870 0.5000000), wk = 0.0046729 k( 207) = ( -0.3478261 0.3478261 0.5000000), wk = 0.0046729 k( 208) = ( -0.3695652 0.3695652 0.5000000), wk = 0.0046729 k( 209) = ( -0.3913044 0.3913044 0.5000000), wk = 0.0046729 k( 210) = ( -0.4130435 0.4130435 0.5000000), wk = 0.0046729 k( 211) = ( -0.4347826 0.4347826 0.5000000), wk = 0.0046729 k( 212) = ( -0.4565217 0.4565217 0.5000000), wk = 0.0046729 k( 213) = ( -0.4782609 0.4782609 0.5000000), wk = 0.0046729 k( 214) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0046729 Dense grid: 480877 G-vectors FFT dimensions: ( 90, 90, 128) Smooth grid: 361773 G-vectors FFT dimensions: ( 81, 81, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 11.50 Mb ( 2528, 298) NL pseudopotentials 9.57 Mb ( 1264, 496) Each V/rho on FFT grid 0.49 Mb ( 32400) Each G-vector array 0.10 Mb ( 13358) G-vector shells 0.05 Mb ( 6481) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 45.98 Mb ( 2528, 1192) Each subspace H/S matrix 1.36 Mb ( 298, 298) Each matrix 4.51 Mb ( 496, 2, 298) The potential is recalculated from file : ./Na2Tl.save/charge-density.dat negative rho (up, down): 9.349E+01 0.000E+00 Starting wfc are 304 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 52.7 secs Computing kpt #: 2 total cpu time spent up to now is 101.1 secs Computing kpt #: 3 total cpu time spent up to now is 148.6 secs Computing kpt #: 4 total cpu time spent up to now is 200.2 secs Computing kpt #: 5 total cpu time spent up to now is 252.3 secs Computing kpt #: 6 total cpu time spent up to now is 304.0 secs Computing kpt #: 7 total cpu time spent up to now is 354.7 secs Computing kpt #: 8 total cpu time spent up to now is 405.6 secs Computing kpt #: 9 total cpu time spent up to now is 456.9 secs Computing kpt #: 10 total cpu time spent up to now is 507.6 secs Computing kpt #: 11 total cpu time spent up to now is 558.8 secs Computing kpt #: 12 total cpu time spent up to now is 608.7 secs Computing kpt #: 13 total cpu time spent up to now is 659.9 secs Computing kpt #: 14 total cpu time spent up to now is 711.4 secs Computing kpt #: 15 total cpu time spent up to now is 761.9 secs Computing kpt #: 16 total cpu time spent up to now is 813.6 secs Computing kpt #: 17 total cpu time spent up to now is 865.0 secs Computing kpt #: 18 total cpu time spent up to now is 915.1 secs Computing kpt #: 19 total cpu time spent up to now is 965.3 secs Computing kpt #: 20 total cpu time spent up to now is 1015.7 secs Computing kpt #: 21 total cpu time spent up to now is 1066.6 secs Computing kpt #: 22 total cpu time spent up to now is 1124.0 secs Computing kpt #: 23 total cpu time spent up to now is 1174.6 secs Computing kpt #: 24 total cpu time spent up to now is 1225.6 secs Computing kpt #: 25 total cpu time spent up to now is 1277.2 secs Computing kpt #: 26 total cpu time spent up to now is 1327.8 secs Computing kpt #: 27 total cpu time spent up to now is 1385.1 secs Computing kpt #: 28 total cpu time spent up to now is 1443.9 secs Computing kpt #: 29 total cpu time spent up to now is 1494.8 secs Computing kpt #: 30 total cpu time spent up to now is 1545.0 secs Computing kpt #: 31 total cpu time spent up to now is 1595.1 secs Computing kpt #: 32 total cpu time spent up to now is 1652.7 secs Computing kpt #: 33 total cpu time spent up to now is 1710.1 secs Computing kpt #: 34 total cpu time spent up to now is 1761.7 secs Computing kpt #: 35 total cpu time spent up to now is 1812.1 secs Computing kpt #: 36 total cpu time spent up to now is 1869.1 secs Computing kpt #: 37 total cpu time spent up to now is 1927.4 secs Computing kpt #: 38 total cpu time spent up to now is 1985.0 secs Computing kpt #: 39 total cpu time spent up to now is 2042.5 secs Computing kpt #: 40 total cpu time spent up to now is 2100.8 secs Computing kpt #: 41 total cpu time spent up to now is 2165.4 secs Computing kpt #: 42 total cpu time spent up to now is 2225.5 secs Computing kpt #: 43 total cpu time spent up to now is 2284.1 secs Computing kpt #: 44 total cpu time spent up to now is 2334.3 secs Computing kpt #: 45 total cpu time spent up to now is 2384.9 secs Computing kpt #: 46 total cpu time spent up to now is 2435.0 secs Computing kpt #: 47 total cpu time spent up to now is 2486.0 secs Computing kpt #: 48 total cpu time spent up to now is 2536.8 secs Computing kpt #: 49 total cpu time spent up to now is 2587.2 secs Computing kpt #: 50 total cpu time spent up to now is 2638.1 secs Computing kpt #: 51 total cpu time spent up to now is 2689.2 secs Computing kpt #: 52 total cpu time spent up to now is 2739.4 secs Computing kpt #: 53 total cpu time spent up to now is 2789.7 secs Computing kpt #: 54 total cpu time spent up to now is 2839.6 secs Computing kpt #: 55 total cpu time spent up to now is 2889.6 secs Computing kpt #: 56 total cpu time spent up to now is 2940.9 secs Computing kpt #: 57 total cpu time spent up to now is 2993.6 secs Computing kpt #: 58 total cpu time spent up to now is 3050.5 secs Computing kpt #: 59 total cpu time spent up to now is 3100.4 secs Computing kpt #: 60 total cpu time spent up to now is 3151.8 secs Computing kpt #: 61 total cpu time spent up to now is 3202.4 secs Computing kpt #: 62 total cpu time spent up to now is 3253.1 secs Computing kpt #: 63 total cpu time spent up to now is 3303.7 secs Computing kpt #: 64 total cpu time spent up to now is 3354.8 secs Computing kpt #: 65 total cpu time spent up to now is 3404.8 secs Computing kpt #: 66 total cpu time spent up to now is 3454.5 secs Computing kpt #: 67 total cpu time spent up to now is 3504.6 secs Computing kpt #: 68 total cpu time spent up to now is 3555.1 secs Computing kpt #: 69 total cpu time spent up to now is 3605.4 secs Computing kpt #: 70 total cpu time spent up to now is 3655.3 secs Computing kpt #: 71 total cpu time spent up to now is 3705.2 secs Computing kpt #: 72 total cpu time spent up to now is 3755.2 secs Computing kpt #: 73 total cpu time spent up to now is 3806.0 secs Computing kpt #: 74 total cpu time spent up to now is 3856.6 secs Computing kpt #: 75 total cpu time spent up to now is 3907.0 secs Computing kpt #: 76 total cpu time spent up to now is 3957.3 secs Computing kpt #: 77 total cpu time spent up to now is 4007.6 secs Computing kpt #: 78 total cpu time spent up to now is 4058.0 secs Computing kpt #: 79 total cpu time spent up to now is 4116.1 secs Computing kpt #: 80 total cpu time spent up to now is 4174.8 secs Computing kpt #: 81 total cpu time spent up to now is 4232.3 secs Computing kpt #: 82 total cpu time spent up to now is 4289.6 secs Computing kpt #: 83 total cpu time spent up to now is 4347.0 secs Computing kpt #: 84 total cpu time spent up to now is 4404.1 secs Computing kpt #: 85 total cpu time spent up to now is 4462.5 secs Computing kpt #: 86 total cpu time spent up to now is 4513.3 secs Computing kpt #: 87 total cpu time spent up to now is 4563.5 secs Computing kpt #: 88 total cpu time spent up to now is 4613.8 secs Computing kpt #: 89 total cpu time spent up to now is 4664.0 secs Computing kpt #: 90 total cpu time spent up to now is 4721.2 secs Computing kpt #: 91 total cpu time spent up to now is 4779.2 secs Computing kpt #: 92 total cpu time spent up to now is 4839.6 secs Computing kpt #: 93 total cpu time spent up to now is 4899.8 secs Computing kpt #: 94 total cpu time spent up to now is 4956.5 secs Computing kpt #: 95 total cpu time spent up to now is 5013.5 secs Computing kpt #: 96 total cpu time spent up to now is 5071.4 secs Computing kpt #: 97 total cpu time spent up to now is 5129.3 secs Computing kpt #: 98 total cpu time spent up to now is 5186.1 secs Computing kpt #: 99 total cpu time spent up to now is 5249.8 secs Computing kpt #: 100 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 5324.4 secs Computing kpt #: 101 total cpu time spent up to now is 5381.6 secs Computing kpt #: 102 total cpu time spent up to now is 5445.0 secs Computing kpt #: 103 total cpu time spent up to now is 5508.5 secs Computing kpt #: 104 total cpu time spent up to now is 5572.1 secs Computing kpt #: 105 total cpu time spent up to now is 5629.5 secs Computing kpt #: 106 total cpu time spent up to now is 5687.5 secs Computing kpt #: 107 total cpu time spent up to now is 5737.7 secs Computing kpt #: 108 total cpu time spent up to now is 5788.0 secs Computing kpt #: 109 total cpu time spent up to now is 5838.6 secs Computing kpt #: 110 total cpu time spent up to now is 5889.0 secs Computing kpt #: 111 total cpu time spent up to now is 5936.3 secs Computing kpt #: 112 total cpu time spent up to now is 5984.0 secs Computing kpt #: 113 total cpu time spent up to now is 6030.9 secs Computing kpt #: 114 total cpu time spent up to now is 6078.0 secs Computing kpt #: 115 total cpu time spent up to now is 6127.8 secs Computing kpt #: 116 total cpu time spent up to now is 6178.8 secs Computing kpt #: 117 total cpu time spent up to now is 6229.3 secs Computing kpt #: 118 total cpu time spent up to now is 6288.2 secs Computing kpt #: 119 total cpu time spent up to now is 6348.3 secs Computing kpt #: 120 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 6422.7 secs Computing kpt #: 121 total cpu time spent up to now is 6479.8 secs Computing kpt #: 122 total cpu time spent up to now is 6538.7 secs Computing kpt #: 123 total cpu time spent up to now is 6589.3 secs Computing kpt #: 124 total cpu time spent up to now is 6640.0 secs Computing kpt #: 125 total cpu time spent up to now is 6690.8 secs Computing kpt #: 126 total cpu time spent up to now is 6741.3 secs Computing kpt #: 127 total cpu time spent up to now is 6792.3 secs Computing kpt #: 128 total cpu time spent up to now is 6843.0 secs Computing kpt #: 129 total cpu time spent up to now is 6893.6 secs Computing kpt #: 130 total cpu time spent up to now is 6943.8 secs Computing kpt #: 131 total cpu time spent up to now is 6994.5 secs Computing kpt #: 132 total cpu time spent up to now is 7045.2 secs Computing kpt #: 133 total cpu time spent up to now is 7096.0 secs Computing kpt #: 134 total cpu time spent up to now is 7147.3 secs Computing kpt #: 135 total cpu time spent up to now is 7198.6 secs Computing kpt #: 136 total cpu time spent up to now is 7256.2 secs Computing kpt #: 137 total cpu time spent up to now is 7315.9 secs Computing kpt #: 138 total cpu time spent up to now is 7366.5 secs Computing kpt #: 139 total cpu time spent up to now is 7417.7 secs Computing kpt #: 140 total cpu time spent up to now is 7469.2 secs Computing kpt #: 141 total cpu time spent up to now is 7519.7 secs Computing kpt #: 142 total cpu time spent up to now is 7570.4 secs Computing kpt #: 143 total cpu time spent up to now is 7621.1 secs Computing kpt #: 144 total cpu time spent up to now is 7671.5 secs Computing kpt #: 145 total cpu time spent up to now is 7721.5 secs Computing kpt #: 146 total cpu time spent up to now is 7779.9 secs Computing kpt #: 147 total cpu time spent up to now is 7829.9 secs Computing kpt #: 148 total cpu time spent up to now is 7880.0 secs Computing kpt #: 149 total cpu time spent up to now is 7937.0 secs Computing kpt #: 150 total cpu time spent up to now is 7988.5 secs Computing kpt #: 151 total cpu time spent up to now is 8039.5 secs Computing kpt #: 152 total cpu time spent up to now is 8089.4 secs Computing kpt #: 153 total cpu time spent up to now is 8139.9 secs Computing kpt #: 154 total cpu time spent up to now is 8190.0 secs Computing kpt #: 155 total cpu time spent up to now is 8240.3 secs Computing kpt #: 156 total cpu time spent up to now is 8290.6 secs Computing kpt #: 157 total cpu time spent up to now is 8340.9 secs Computing kpt #: 158 total cpu time spent up to now is 8391.3 secs Computing kpt #: 159 total cpu time spent up to now is 8441.3 secs Computing kpt #: 160 total cpu time spent up to now is 8491.3 secs Computing kpt #: 161 total cpu time spent up to now is 8541.1 secs Computing kpt #: 162 total cpu time spent up to now is 8591.0 secs Computing kpt #: 163 total cpu time spent up to now is 8641.2 secs Computing kpt #: 164 total cpu time spent up to now is 8691.3 secs Computing kpt #: 165 total cpu time spent up to now is 8741.1 secs Computing kpt #: 166 total cpu time spent up to now is 8790.7 secs Computing kpt #: 167 total cpu time spent up to now is 8840.5 secs Computing kpt #: 168 total cpu time spent up to now is 8890.8 secs Computing kpt #: 169 total cpu time spent up to now is 8941.3 secs Computing kpt #: 170 total cpu time spent up to now is 8991.2 secs Computing kpt #: 171 total cpu time spent up to now is 9055.3 secs Computing kpt #: 172 total cpu time spent up to now is 9112.2 secs Computing kpt #: 173 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 9186.0 secs Computing kpt #: 174 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 9260.7 secs Computing kpt #: 175 total cpu time spent up to now is 9310.2 secs Computing kpt #: 176 total cpu time spent up to now is 9374.0 secs Computing kpt #: 177 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 9447.7 secs Computing kpt #: 178 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 9521.2 secs Computing kpt #: 179 total cpu time spent up to now is 9571.3 secs Computing kpt #: 180 total cpu time spent up to now is 9621.2 secs Computing kpt #: 181 total cpu time spent up to now is 9678.4 secs Computing kpt #: 182 total cpu time spent up to now is 9735.2 secs Computing kpt #: 183 total cpu time spent up to now is 9791.9 secs Computing kpt #: 184 total cpu time spent up to now is 9842.7 secs Computing kpt #: 185 total cpu time spent up to now is 9893.0 secs Computing kpt #: 186 total cpu time spent up to now is 9950.2 secs Computing kpt #: 187 total cpu time spent up to now is 10009.0 secs Computing kpt #: 188 total cpu time spent up to now is 10066.5 secs Computing kpt #: 189 total cpu time spent up to now is 10124.5 secs Computing kpt #: 190 total cpu time spent up to now is 10183.4 secs Computing kpt #: 191 total cpu time spent up to now is 10240.3 secs Computing kpt #: 192 total cpu time spent up to now is 10297.5 secs Computing kpt #: 193 total cpu time spent up to now is 10354.3 secs Computing kpt #: 194 total cpu time spent up to now is 10411.8 secs Computing kpt #: 195 total cpu time spent up to now is 10469.4 secs Computing kpt #: 196 total cpu time spent up to now is 10519.4 secs Computing kpt #: 197 total cpu time spent up to now is 10569.5 secs Computing kpt #: 198 total cpu time spent up to now is 10626.6 secs Computing kpt #: 199 total cpu time spent up to now is 10684.2 secs Computing kpt #: 200 total cpu time spent up to now is 10734.5 secs Computing kpt #: 201 total cpu time spent up to now is 10793.0 secs Computing kpt #: 202 total cpu time spent up to now is 10843.1 secs Computing kpt #: 203 total cpu time spent up to now is 10893.3 secs Computing kpt #: 204 total cpu time spent up to now is 10943.6 secs Computing kpt #: 205 total cpu time spent up to now is 10994.2 secs Computing kpt #: 206 total cpu time spent up to now is 11045.2 secs Computing kpt #: 207 total cpu time spent up to now is 11101.8 secs Computing kpt #: 208 total cpu time spent up to now is 11158.7 secs Computing kpt #: 209 total cpu time spent up to now is 11217.3 secs Computing kpt #: 210 total cpu time spent up to now is 11274.1 secs Computing kpt #: 211 total cpu time spent up to now is 11340.1 secs Computing kpt #: 212 total cpu time spent up to now is 11411.3 secs Computing kpt #: 213 total cpu time spent up to now is 11482.9 secs Computing kpt #: 214 total cpu time spent up to now is 11542.6 secs ethr = 4.03E-09, avg # of iterations = 52.5 total cpu time spent up to now is 11542.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 45215 PWs) bands (ev): ************************************************************************ ************************************************************************ -180.3644-180.3644-180.3639-180.3639-160.1739-160.1739-160.1719-160.1719 -141.4049-141.4049-141.4048-141.4048 -97.9003 -97.9003 -97.8999 -97.8999 -51.0222 -51.0222 -51.0069 -51.0069 -48.9654 -48.9654 -48.9654 -48.9654 -48.8087 -48.8087 -48.8086 -48.8086 -48.7892 -48.7892 -48.7892 -48.7892 -48.7315 -48.7315 -48.7315 -48.7315 -48.1951 -48.1951 -48.1951 -48.1951 -48.1943 -48.1943 -48.1943 -48.1943 -48.1874 -48.1874 -48.1874 -48.1874 -48.1311 -48.1311 -48.1311 -48.1311 -39.4957 -39.4957 -39.4800 -39.4800 -36.4454 -36.4454 -36.4422 -36.4422 -30.6602 -30.6602 -30.6566 -30.6566 -26.5319 -26.5319 -26.5292 -26.5292 -23.0410 -23.0410 -23.0380 -23.0380 -22.5598 -22.5598 -22.5574 -22.5574 -21.0070 -21.0070 -21.0066 -21.0066 -20.8760 -20.8760 -20.8750 -20.8750 -20.8447 -20.8447 -20.8435 -20.8435 -20.8334 -20.8334 -20.8329 -20.8329 -20.8210 -20.8210 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1.1821 1.1821 1.2039 1.2039 1.5945 1.5945 1.8138 1.8138 1.8379 1.8379 2.3196 2.3196 2.5293 2.5293 2.6778 2.6778 2.7338 2.7338 2.9266 2.9266 3.1496 3.1496 3.2919 3.2919 3.3598 3.3598 3.4693 3.4693 3.6391 3.6391 3.7802 3.7802 3.9121 3.9121 4.0490 4.0490 4.1161 4.1161 4.2996 4.2996 4.3644 4.3644 4.5128 4.5128 4.6823 4.6823 4.8354 4.8354 4.8763 4.8763 5.0105 5.0105 5.4532 5.4532 5.5643 5.5643 5.6715 5.6715 5.7681 5.7681 5.8432 5.8432 6.0194 6.0194 6.2306 6.2306 6.3471 6.3471 6.4075 6.4075 6.5540 6.5540 6.6327 6.6327 k = 0.0141 0.0221-0.0000 ( 45197 PWs) bands (ev): ************************************************************************ ************************************************************************ -180.3643-180.3639-180.3636-180.3634-160.1736-160.1733-160.1717-160.1713 -141.4049-141.4047-141.4045-141.4045 -97.9003 -97.9000 -97.8998 -97.8997 -51.0160 -51.0157 -51.0068 -51.0058 -48.9654 -48.9654 -48.9654 -48.9654 -48.8087 -48.8087 -48.8086 -48.8086 -48.7892 -48.7892 -48.7892 -48.7892 -48.7315 -48.7315 -48.7315 -48.7315 -48.1951 -48.1951 -48.1951 -48.1951 -48.1943 -48.1943 -48.1943 -48.1943 -48.1874 -48.1874 -48.1874 -48.1874 -48.1311 -48.1311 -48.1311 -48.1311 -39.4917 -39.4915 -39.4785 -39.4782 -36.4439 -36.4438 -36.4409 -36.4407 -30.6591 -30.6585 -30.6563 -30.6558 -26.5315 -26.5306 -26.5283 -26.5277 -23.0397 -23.0394 -23.0374 -23.0371 -22.5593 -22.5592 -22.5569 -22.5568 -21.0070 -21.0070 -21.0066 -21.0066 -20.8760 -20.8760 -20.8750 -20.8750 -20.8447 -20.8447 -20.8436 -20.8435 -20.8334 -20.8334 -20.8329 -20.8329 -20.8210 -20.8210 -20.8206 -20.8206 -20.7818 -20.7818 -20.7817 -20.7817 -20.7107 -20.7107 -20.7090 -20.7090 -20.6767 -20.6767 -20.6747 -20.6747 -20.6595 -20.6595 -20.6588 -20.6587 -20.6453 -20.6453 -20.6442 -20.6442 -20.6123 -20.6123 -20.6121 -20.6121 -20.5949 -20.5949 -20.5948 -20.5948 -20.2523 -20.2523 -20.2522 -20.2522 -20.2475 -20.2475 -20.2467 -20.2467 -20.2397 -20.2397 -20.2391 -20.2391 -20.1969 -20.1968 -20.1965 -20.1965 -20.0954 -20.0953 -20.0950 -20.0949 -20.0797 -20.0797 -20.0786 -20.0786 -20.0713 -20.0713 -20.0705 -20.0704 -20.0581 -20.0580 -20.0580 -20.0579 -20.0530 -20.0529 -20.0512 -20.0512 -20.0482 -20.0480 -20.0469 -20.0467 -20.0315 -20.0314 -20.0307 -20.0306 -20.0145 -20.0140 -20.0132 -20.0125 -19.9985 -19.9984 -19.9979 -19.9979 -19.6529 -19.6526 -19.6495 -19.6490 -15.8986 -15.8985 -15.8966 -15.8965 -7.5179 -7.5178 -7.5158 -7.5157 -6.3093 -6.3087 -6.3066 -6.3063 -5.7265 -5.7263 -5.7226 -5.7222 -2.2154 -2.2138 -2.1773 -2.1772 -2.0013 -2.0004 -1.9710 -1.9690 0.3014 0.3018 0.3108 0.3111 1.1819 1.1825 1.2035 1.2047 1.5898 1.6010 1.8135 1.8149 1.8370 1.8389 2.3112 2.3297 2.5261 2.5340 2.6762 2.6796 2.7319 2.7348 2.9187 2.9311 3.1417 3.1575 3.2800 3.2984 3.3576 3.3644 3.4484 3.4875 3.6262 3.6479 3.7780 3.7818 3.9026 3.9178 4.0423 4.0518 4.1143 4.1246 4.2865 4.3189 4.3579 4.3694 4.5036 4.5302 4.6689 4.6969 4.8252 4.8493 4.8584 4.8946 5.0079 5.0233 5.4333 5.4718 5.5505 5.5801 5.6565 5.6799 5.7584 5.7785 5.8272 5.8616 6.0141 6.0368 6.2025 6.2582 6.3367 6.3507 6.3993 6.4186 6.5405 6.5669 6.6262 6.6427 k = 0.0281 0.0441-0.0000 ( 45189 PWs) bands (ev): ************************************************************************ ************************************************************************ -180.3641-180.3638-180.3633-180.3632-160.1734-160.1730-160.1718-160.1714 -141.4048-141.4047-141.4041-141.4041 -97.9000 -97.9000 -97.8997 -97.8995 -51.0131 -51.0124 -51.0061 -51.0055 -48.9654 -48.9654 -48.9654 -48.9654 -48.8087 -48.8087 -48.8086 -48.8086 -48.7892 -48.7892 -48.7892 -48.7892 -48.7315 -48.7315 -48.7315 -48.7315 -48.1951 -48.1951 -48.1951 -48.1951 -48.1943 -48.1943 -48.1943 -48.1943 -48.1874 -48.1874 -48.1874 -48.1874 -48.1311 -48.1311 -48.1311 -48.1311 -39.4897 -39.4890 -39.4795 -39.4788 -36.4427 -36.4427 -36.4398 -36.4396 -30.6589 -30.6577 -30.6562 -30.6551 -26.5309 -26.5304 -26.5281 -26.5268 -23.0397 -23.0390 -23.0380 -23.0372 -22.5588 -22.5586 -22.5566 -22.5564 -21.0070 -21.0070 -21.0066 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-6.3053 -5.7248 -5.7238 -5.7222 -5.7207 -2.2152 -2.2118 -2.1775 -2.1771 -2.0007 -1.9992 -1.9706 -1.9675 0.3013 0.3020 0.3107 0.3114 1.1817 1.1828 1.2029 1.2054 1.5863 1.6086 1.8132 1.8156 1.8361 1.8397 2.3043 2.3410 2.5244 2.5397 2.6742 2.6810 2.7285 2.7344 2.9075 2.9321 3.1331 3.1649 3.2646 3.2982 3.3574 3.3696 3.4258 3.5022 3.6100 3.6517 3.7743 3.7821 3.8900 3.9193 4.0339 4.0509 4.1161 4.1397 4.2806 4.3398 4.3526 4.3717 4.5038 4.5534 4.6576 4.7119 4.8188 4.8417 4.8683 4.9101 5.0160 5.0450 5.4135 5.4851 5.5390 5.5976 5.6334 5.6877 5.7523 5.7816 5.8141 5.8848 6.0199 6.0632 6.1748 6.2823 6.3217 6.3501 6.3958 6.4263 6.5313 6.5747 6.6257 6.6546 k = 0.0422 0.0662-0.0000 ( 45179 PWs) bands (ev): ************************************************************************ ************************************************************************ -180.3641-180.3636-180.3629-180.3627-160.1730-160.1729-160.1714-160.1712 -141.4047-141.4045-141.4039-141.4039 -97.9000 -97.8998 -97.8995 -97.8994 -51.0118 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1.1945 1.1945 1.1986 1.1986 1.8142 1.8142 1.8324 1.8324 2.1137 2.1137 2.2082 2.2082 2.4424 2.4424 2.4972 2.4972 2.6494 2.6494 2.6994 2.6994 2.9922 2.9922 3.0253 3.0253 3.3071 3.3071 3.3823 3.3823 3.5598 3.5598 3.6551 3.6551 4.0725 4.0725 4.1403 4.1403 4.1992 4.1992 4.2516 4.2516 4.4706 4.4706 4.5891 4.5891 4.8814 4.8814 4.9661 4.9661 5.3102 5.3102 5.3607 5.3607 5.4501 5.4501 5.5527 5.5527 5.6916 5.6916 5.7305 5.7305 5.9361 5.9361 6.0526 6.0526 6.2073 6.2073 6.2705 6.2705 6.4463 6.4463 6.5470 6.5470 6.8617 6.8618 k =-0.4565 0.2909 0.3533 ( 45164 PWs) bands (ev): ************************************************************************ ************************************************************************ -180.3632-180.3632-180.3628-180.3628-160.1725-160.1725-160.1722-160.1722 -141.4037-141.4037-141.4035-141.4035 -97.8994 -97.8994 -97.8993 -97.8993 -51.0044 -51.0044 -51.0037 -51.0037 -48.9654 -48.9654 -48.9654 -48.9654 -48.8086 -48.8086 -48.8086 -48.8086 -48.7892 -48.7892 -48.7892 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6.0576 6.0576 6.2070 6.2070 6.2712 6.2712 6.4451 6.4451 6.5363 6.5363 6.8730 6.8730 k =-0.4783 0.3048 0.3533 ( 45188 PWs) bands (ev): ************************************************************************ ************************************************************************ -180.3637-180.3637-180.3633-180.3633-160.1730-160.1730-160.1728-160.1728 -141.4041-141.4041-141.4040-141.4040 -97.8997 -97.8997 -97.8996 -97.8996 -51.0095 -51.0095 -51.0089 -51.0089 -48.9654 -48.9654 -48.9654 -48.9654 -48.8086 -48.8086 -48.8086 -48.8086 -48.7892 -48.7892 -48.7892 -48.7892 -48.7315 -48.7315 -48.7315 -48.7315 -48.1951 -48.1951 -48.1951 -48.1951 -48.1943 -48.1943 -48.1943 -48.1943 -48.1874 -48.1874 -48.1874 -48.1874 -48.1311 -48.1311 -48.1311 -48.1311 -39.4867 -39.4867 -39.4862 -39.4862 -36.4404 -36.4404 -36.4401 -36.4401 -30.6574 -30.6574 -30.6569 -30.6569 -26.5295 -26.5295 -26.5287 -26.5287 -23.0388 -23.0388 -23.0381 -23.0381 -22.5580 -22.5580 -22.5577 -22.5577 -21.0069 -21.0069 -21.0068 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-6.3061 -5.7224 -5.7224 -5.7210 -5.7210 -2.1914 -2.1914 -2.1882 -2.1882 -1.9918 -1.9918 -1.9881 -1.9881 0.3063 0.3063 0.3067 0.3067 1.1947 1.1947 1.1986 1.1986 1.8146 1.8146 1.8329 1.8329 2.1698 2.1698 2.2103 2.2103 2.4242 2.4242 2.4508 2.4508 2.6475 2.6475 2.6961 2.6961 2.9863 2.9863 3.0155 3.0155 3.3089 3.3089 3.3782 3.3782 3.5608 3.5608 3.6530 3.6530 4.0792 4.0792 4.1491 4.1491 4.1972 4.1972 4.2543 4.2543 4.4966 4.4966 4.5623 4.5623 4.9050 4.9050 4.9450 4.9450 5.3268 5.3268 5.3731 5.3731 5.4574 5.4574 5.5540 5.5540 5.6991 5.6991 5.7117 5.7117 5.9570 5.9570 6.0582 6.0582 6.2070 6.2070 6.2712 6.2712 6.4460 6.4460 6.5276 6.5276 6.8824 6.8825 k =-0.5000 0.3186 0.3533 ( 45176 PWs) bands (ev): ************************************************************************ ************************************************************************ -180.3633-180.3633-180.3630-180.3630-160.1729-160.1729-160.1729-160.1729 -141.4037-141.4037-141.4035-141.4035 -97.8995 -97.8995 -97.8993 -97.8993 -51.0064 -51.0064 -51.0061 -51.0061 -48.9654 -48.9654 -48.9654 -48.9654 -48.8086 -48.8086 -48.8086 -48.8086 -48.7892 -48.7892 -48.7892 -48.7892 -48.7315 -48.7315 -48.7315 -48.7315 -48.1951 -48.1951 -48.1951 -48.1951 -48.1943 -48.1943 -48.1943 -48.1943 -48.1874 -48.1874 -48.1874 -48.1874 -48.1311 -48.1311 -48.1311 -48.1311 -39.4864 -39.4864 -39.4863 -39.4863 -36.4380 -36.4380 -36.4379 -36.4379 -30.6564 -30.6564 -30.6561 -30.6561 -26.5286 -26.5286 -26.5283 -26.5283 -23.0388 -23.0388 -23.0381 -23.0381 -22.5573 -22.5573 -22.5570 -22.5570 -21.0069 -21.0069 -21.0068 -21.0068 -20.8754 -20.8754 -20.8753 -20.8753 -20.8442 -20.8442 -20.8439 -20.8439 -20.8332 -20.8332 -20.8330 -20.8330 -20.8210 -20.8210 -20.8210 -20.8210 -20.7818 -20.7818 -20.7817 -20.7817 -20.7100 -20.7100 -20.7096 -20.7096 -20.6764 -20.6764 -20.6750 -20.6750 -20.6596 -20.6596 -20.6586 -20.6586 -20.6447 -20.6447 -20.6447 -20.6447 -20.6123 -20.6123 -20.6121 -20.6121 -20.5949 -20.5949 -20.5948 -20.5948 -20.2522 -20.2522 -20.2522 -20.2522 -20.2472 -20.2472 -20.2472 -20.2472 -20.2394 -20.2394 -20.2393 -20.2393 -20.1967 -20.1967 -20.1966 -20.1966 -20.0955 -20.0955 -20.0949 -20.0949 -20.0794 -20.0794 -20.0787 -20.0787 -20.0715 -20.0715 -20.0708 -20.0708 -20.0583 -20.0583 -20.0579 -20.0579 -20.0532 -20.0532 -20.0516 -20.0516 -20.0475 -20.0475 -20.0455 -20.0455 -20.0302 -20.0302 -20.0302 -20.0302 -20.0141 -20.0141 -20.0137 -20.0137 -19.9983 -19.9983 -19.9982 -19.9982 -19.6516 -19.6516 -19.6501 -19.6501 -15.8967 -15.8967 -15.8965 -15.8965 -7.5163 -7.5163 -7.5153 -7.5153 -6.3083 -6.3083 -6.3050 -6.3050 -5.7207 -5.7207 -5.7192 -5.7192 -2.1922 -2.1922 -2.1893 -2.1893 -1.9899 -1.9899 -1.9864 -1.9864 0.3064 0.3064 0.3067 0.3067 1.1947 1.1947 1.1986 1.1986 1.8148 1.8148 1.8332 1.8332 2.1885 2.1885 2.1993 2.1993 2.4299 2.4299 2.4370 2.4370 2.6475 2.6475 2.6960 2.6960 2.9856 2.9856 3.0143 3.0143 3.3091 3.3091 3.3777 3.3777 3.5611 3.5611 3.6528 3.6528 4.0801 4.0801 4.1503 4.1503 4.1970 4.1970 4.2548 4.2548 4.5024 4.5024 4.5564 4.5564 4.9109 4.9109 4.9397 4.9397 5.3288 5.3288 5.3747 5.3747 5.4588 5.4588 5.5539 5.5539 5.7046 5.7046 5.7049 5.7049 5.9606 5.9606 6.0583 6.0583 6.2071 6.2071 6.2712 6.2712 6.4469 6.4469 6.5243 6.5243 6.8884 6.8885 Writing output data file Na2Tl.save init_run : 2.60s CPU 1.78s WALL ( 1 calls) electrons : 13062.04s CPU 11539.62s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.16s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 13062.02s CPU 11539.59s WALL ( 1 calls) v_of_rho : 0.05s CPU 0.03s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.05s CPU 0.03s WALL ( 1 calls) newd : 0.82s CPU 0.51s WALL ( 1 calls) Called by c_bands: init_us_2 : 2.64s CPU 1.78s WALL ( 214 calls) cegterg : 12472.87s CPU 11002.76s WALL ( 737 calls) Called by sum_band: Called by *egterg: h_psi : 5642.37s CPU 3911.95s WALL ( 12190 calls) s_psi : 559.71s CPU 559.79s WALL ( 12190 calls) g_psi : 26.09s CPU 26.16s WALL ( 11239 calls) cdiaghg : 3270.98s CPU 3323.87s WALL ( 11453 calls) cegterg:over : 1228.22s CPU 1227.66s WALL ( 11239 calls) cegterg:upda : 1122.80s CPU 1185.05s WALL ( 11239 calls) cegterg:last : 763.50s CPU 764.04s WALL ( 1593 calls) cdiaghg:chol : 224.79s CPU 228.75s WALL ( 11453 calls) cdiaghg:inve : 176.95s CPU 180.49s WALL ( 11453 calls) cdiaghg:para : 398.22s CPU 400.67s WALL ( 22906 calls) Called by h_psi: h_psi:vloc : 4541.68s CPU 2809.81s WALL ( 12190 calls) h_psi:vnl : 1055.44s CPU 1057.63s WALL ( 12190 calls) add_vuspsi : 526.13s CPU 528.29s WALL ( 12190 calls) General routines calbec : 529.22s CPU 529.28s WALL ( 12190 calls) fft : 0.09s CPU 0.07s WALL ( 19 calls) ffts : 0.03s CPU 0.02s WALL ( 4 calls) fftw : 4333.12s CPU 2600.64s WALL ( 5100096 calls) interpolate : 0.05s CPU 0.03s WALL ( 4 calls) davcio : 5.94s CPU 241.15s WALL ( 428 calls) Parallel routines fft_scatter : 723.78s CPU 711.95s WALL ( 5100119 calls) PWSCF : 3h47m CPU 3h29m WALL This run was terminated on: 9:32: 4 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=