Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 4:26 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), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: ./Cd.save/ file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 223 53 14 21937 2518 356 Max 224 54 15 21943 2567 360 Sum 16121 3823 1041 1579763 183225 25797 bravais-lattice index = 14 lattice parameter (alat) = 17.7803 a.u. unit-cell volume = 5791.3826 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 17.780276 celldm(2)= 1.002446 celldm(3)= 1.154756 celldm(4)= -0.322161 celldm(5)= -0.321960 celldm(6)= -0.001726 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.001731 1.002445 0.000000 ) a(3) = ( -0.371785 -0.372660 1.027794 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.001726 0.362357 ) b(2) = ( 0.000000 0.997561 0.361697 ) b(3) = ( 0.000000 0.000000 0.972957 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 148 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 -0.4987805 -0.1808487), wk = 0.0067568 k( 2) = ( 0.0000000 -0.4710705 -0.1708016), wk = 0.0067568 k( 3) = ( 0.0000000 -0.4433604 -0.1607544), wk = 0.0067568 k( 4) = ( 0.0000000 -0.4156504 -0.1507073), wk = 0.0067568 k( 5) = ( 0.0000000 -0.3879404 -0.1406601), wk = 0.0067568 k( 6) = ( 0.0000000 -0.3602304 -0.1306130), wk = 0.0067568 k( 7) = ( 0.0000000 -0.3325203 -0.1205658), wk = 0.0067568 k( 8) = ( 0.0000000 -0.3048103 -0.1105187), wk = 0.0067568 k( 9) = ( 0.0000000 -0.2771003 -0.1004715), wk = 0.0067568 k( 10) = ( 0.0000000 -0.2493903 -0.0904244), wk = 0.0067568 k( 11) = ( 0.0000000 -0.2216802 -0.0803772), wk = 0.0067568 k( 12) = ( 0.0000000 -0.1939702 -0.0703301), wk = 0.0067568 k( 13) = ( 0.0000000 -0.1662602 -0.0602829), wk = 0.0067568 k( 14) = ( 0.0000000 -0.1385501 -0.0502358), wk = 0.0067568 k( 15) = ( 0.0000000 -0.1108401 -0.0401886), wk = 0.0067568 k( 16) = ( 0.0000000 -0.0831301 -0.0301415), wk = 0.0067568 k( 17) = ( 0.0000000 -0.0554201 -0.0200943), wk = 0.0067568 k( 18) = ( 0.0000000 -0.0277100 -0.0100472), wk = 0.0067568 k( 19) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0067568 k( 20) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0067568 k( 21) = ( 0.0277778 0.0000480 0.0100655), wk = 0.0067568 k( 22) = ( 0.0555556 0.0000959 0.0201309), wk = 0.0067568 k( 23) = ( 0.0833333 0.0001439 0.0301964), wk = 0.0067568 k( 24) = ( 0.1111111 0.0001918 0.0402619), wk = 0.0067568 k( 25) = ( 0.1388889 0.0002398 0.0503273), wk = 0.0067568 k( 26) = ( 0.1666667 0.0002877 0.0603928), wk = 0.0067568 k( 27) = ( 0.1944444 0.0003357 0.0704582), wk = 0.0067568 k( 28) = ( 0.2222222 0.0003836 0.0805237), wk = 0.0067568 k( 29) = ( 0.2500000 0.0004316 0.0905892), wk = 0.0067568 k( 30) = ( 0.2777778 0.0004796 0.1006546), wk = 0.0067568 k( 31) = ( 0.3055556 0.0005275 0.1107201), wk = 0.0067568 k( 32) = ( 0.3333333 0.0005755 0.1207856), wk = 0.0067568 k( 33) = ( 0.3611111 0.0006234 0.1308510), wk = 0.0067568 k( 34) = ( 0.3888889 0.0006714 0.1409165), wk = 0.0067568 k( 35) = ( 0.4166667 0.0007193 0.1509820), wk = 0.0067568 k( 36) = ( 0.4444444 0.0007673 0.1610474), wk = 0.0067568 k( 37) = ( 0.4722222 0.0008152 0.1711129), wk = 0.0067568 k( 38) = ( 0.5000000 0.0008632 0.1811783), wk = 0.0067568 k( 39) = ( 0.5000000 -0.4979173 0.0003296), wk = 0.0067568 k( 40) = ( 0.4791667 -0.4771707 0.0003159), wk = 0.0067568 k( 41) = ( 0.4583333 -0.4564242 0.0003021), wk = 0.0067568 k( 42) = ( 0.4375000 -0.4356776 0.0002884), wk = 0.0067568 k( 43) = ( 0.4166667 -0.4149311 0.0002747), wk = 0.0067568 k( 44) = ( 0.3958333 -0.3941845 0.0002609), wk = 0.0067568 k( 45) = ( 0.3750000 -0.3734380 0.0002472), wk = 0.0067568 k( 46) = ( 0.3541667 -0.3526914 0.0002335), wk = 0.0067568 k( 47) = ( 0.3333333 -0.3319449 0.0002197), wk = 0.0067568 k( 48) = ( 0.3125000 -0.3111983 0.0002060), wk = 0.0067568 k( 49) = ( 0.2916667 -0.2904518 0.0001923), wk = 0.0067568 k( 50) = ( 0.2708333 -0.2697052 0.0001785), wk = 0.0067568 k( 51) = ( 0.2500000 -0.2489587 0.0001648), wk = 0.0067568 k( 52) = ( 0.2291667 -0.2282121 0.0001511), wk = 0.0067568 k( 53) = ( 0.2083333 -0.2074655 0.0001373), wk = 0.0067568 k( 54) = ( 0.1875000 -0.1867190 0.0001236), wk = 0.0067568 k( 55) = ( 0.1666667 -0.1659724 0.0001099), wk = 0.0067568 k( 56) = ( 0.1458333 -0.1452259 0.0000961), wk = 0.0067568 k( 57) = ( 0.1250000 -0.1244793 0.0000824), wk = 0.0067568 k( 58) = ( 0.1041667 -0.1037328 0.0000687), wk = 0.0067568 k( 59) = ( 0.0833333 -0.0829862 0.0000549), wk = 0.0067568 k( 60) = ( 0.0625000 -0.0622397 0.0000412), wk = 0.0067568 k( 61) = ( 0.0416667 -0.0414931 0.0000275), wk = 0.0067568 k( 62) = ( 0.0208333 -0.0207466 0.0000137), wk = 0.0067568 k( 63) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0067568 k( 64) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0067568 k( 65) = ( -0.0250000 -0.0000432 0.0152650), wk = 0.0067568 k( 66) = ( -0.0500000 -0.0000863 0.0305300), wk = 0.0067568 k( 67) = ( -0.0750000 -0.0001295 0.0457950), wk = 0.0067568 k( 68) = ( -0.1000000 -0.0001726 0.0610601), wk = 0.0067568 k( 69) = ( -0.1250000 -0.0002158 0.0763251), wk = 0.0067568 k( 70) = ( -0.1500000 -0.0002590 0.0915901), wk = 0.0067568 k( 71) = ( -0.1750000 -0.0003021 0.1068551), wk = 0.0067568 k( 72) = ( -0.2000000 -0.0003453 0.1221201), wk = 0.0067568 k( 73) = ( -0.2250000 -0.0003884 0.1373851), wk = 0.0067568 k( 74) = ( -0.2500000 -0.0004316 0.1526501), wk = 0.0067568 k( 75) = ( -0.2750000 -0.0004748 0.1679151), wk = 0.0067568 k( 76) = ( -0.3000000 -0.0005179 0.1831802), wk = 0.0067568 k( 77) = ( -0.3250000 -0.0005611 0.1984452), wk = 0.0067568 k( 78) = ( -0.3500000 -0.0006042 0.2137102), wk = 0.0067568 k( 79) = ( -0.3750000 -0.0006474 0.2289752), wk = 0.0067568 k( 80) = ( -0.4000000 -0.0006906 0.2442402), wk = 0.0067568 k( 81) = ( -0.4250000 -0.0007337 0.2595052), wk = 0.0067568 k( 82) = ( -0.4500000 -0.0007769 0.2747702), wk = 0.0067568 k( 83) = ( -0.4750000 -0.0008200 0.2900353), wk = 0.0067568 k( 84) = ( -0.5000000 -0.0008632 0.3053003), wk = 0.0067568 k( 85) = ( -0.5000000 -0.4996437 0.1244515), wk = 0.0067568 k( 86) = ( -0.4791667 -0.4788252 0.1192660), wk = 0.0067568 k( 87) = ( -0.4583333 -0.4580067 0.1140806), wk = 0.0067568 k( 88) = ( -0.4375000 -0.4371882 0.1088951), wk = 0.0067568 k( 89) = ( -0.4166667 -0.4163698 0.1037096), wk = 0.0067568 k( 90) = ( -0.3958333 -0.3955513 0.0985241), wk = 0.0067568 k( 91) = ( -0.3750000 -0.3747328 0.0933386), wk = 0.0067568 k( 92) = ( -0.3541667 -0.3539143 0.0881532), wk = 0.0067568 k( 93) = ( -0.3333333 -0.3330958 0.0829677), wk = 0.0067568 k( 94) = ( -0.3125000 -0.3122773 0.0777822), wk = 0.0067568 k( 95) = ( -0.2916667 -0.2914588 0.0725967), wk = 0.0067568 k( 96) = ( -0.2708333 -0.2706403 0.0674112), wk = 0.0067568 k( 97) = ( -0.2500000 -0.2498219 0.0622258), wk = 0.0067568 k( 98) = ( -0.2291667 -0.2290034 0.0570403), wk = 0.0067568 k( 99) = ( -0.2083333 -0.2081849 0.0518548), wk = 0.0067568 k( 100) = ( -0.1875000 -0.1873664 0.0466693), wk = 0.0067568 k( 101) = ( -0.1666667 -0.1665479 0.0414838), wk = 0.0067568 k( 102) = ( -0.1458333 -0.1457294 0.0362984), wk = 0.0067568 k( 103) = ( -0.1250000 -0.1249109 0.0311129), wk = 0.0067568 k( 104) = ( -0.1041667 -0.1040924 0.0259274), wk = 0.0067568 k( 105) = ( -0.0833333 -0.0832739 0.0207419), wk = 0.0067568 k( 106) = ( -0.0625000 -0.0624555 0.0155564), wk = 0.0067568 k( 107) = ( -0.0416667 -0.0416370 0.0103710), wk = 0.0067568 k( 108) = ( -0.0208333 -0.0208185 0.0051855), wk = 0.0067568 k( 109) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0067568 k( 110) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0067568 k( 111) = ( 0.0000000 0.0000000 0.0286164), wk = 0.0067568 k( 112) = ( 0.0000000 0.0000000 0.0572328), wk = 0.0067568 k( 113) = ( 0.0000000 0.0000000 0.0858492), wk = 0.0067568 k( 114) = ( 0.0000000 0.0000000 0.1144656), wk = 0.0067568 k( 115) = ( 0.0000000 0.0000000 0.1430819), wk = 0.0067568 k( 116) = ( 0.0000000 0.0000000 0.1716983), wk = 0.0067568 k( 117) = ( 0.0000000 0.0000000 0.2003147), wk = 0.0067568 k( 118) = ( 0.0000000 0.0000000 0.2289311), wk = 0.0067568 k( 119) = ( 0.0000000 0.0000000 0.2575475), wk = 0.0067568 k( 120) = ( 0.0000000 0.0000000 0.2861639), wk = 0.0067568 k( 121) = ( 0.0000000 0.0000000 0.3147803), wk = 0.0067568 k( 122) = ( 0.0000000 0.0000000 0.3433967), wk = 0.0067568 k( 123) = ( 0.0000000 0.0000000 0.3720131), wk = 0.0067568 k( 124) = ( 0.0000000 0.0000000 0.4006294), wk = 0.0067568 k( 125) = ( 0.0000000 0.0000000 0.4292458), wk = 0.0067568 k( 126) = ( 0.0000000 0.0000000 0.4578622), wk = 0.0067568 k( 127) = ( 0.0000000 0.0000000 0.4864786), wk = 0.0067568 k( 128) = ( 0.0000000 -0.4987805 0.3056299), wk = 0.0067568 k( 129) = ( 0.0000000 -0.4738415 0.2903484), wk = 0.0067568 k( 130) = ( 0.0000000 -0.4489025 0.2750669), wk = 0.0067568 k( 131) = ( 0.0000000 -0.4239634 0.2597854), wk = 0.0067568 k( 132) = ( 0.0000000 -0.3990244 0.2445039), wk = 0.0067568 k( 133) = ( 0.0000000 -0.3740854 0.2292224), wk = 0.0067568 k( 134) = ( 0.0000000 -0.3491464 0.2139409), wk = 0.0067568 k( 135) = ( 0.0000000 -0.3242073 0.1986594), wk = 0.0067568 k( 136) = ( 0.0000000 -0.2992683 0.1833779), wk = 0.0067568 k( 137) = ( 0.0000000 -0.2743293 0.1680964), wk = 0.0067568 k( 138) = ( 0.0000000 -0.2493903 0.1528149), wk = 0.0067568 k( 139) = ( 0.0000000 -0.2244512 0.1375334), wk = 0.0067568 k( 140) = ( 0.0000000 -0.1995122 0.1222519), wk = 0.0067568 k( 141) = ( 0.0000000 -0.1745732 0.1069705), wk = 0.0067568 k( 142) = ( 0.0000000 -0.1496342 0.0916890), wk = 0.0067568 k( 143) = ( 0.0000000 -0.1246951 0.0764075), wk = 0.0067568 k( 144) = ( 0.0000000 -0.0997561 0.0611260), wk = 0.0067568 k( 145) = ( 0.0000000 -0.0748171 0.0458445), wk = 0.0067568 k( 146) = ( 0.0000000 -0.0498781 0.0305630), wk = 0.0067568 k( 147) = ( 0.0000000 -0.0249390 0.0152815), wk = 0.0067568 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0067568 cryst. coord. k( 1) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0067568 k( 2) = ( 0.0000000 -0.4722222 -0.0000000), wk = 0.0067568 k( 3) = ( 0.0000000 -0.4444444 -0.0000000), wk = 0.0067568 k( 4) = ( 0.0000000 -0.4166667 0.0000000), wk = 0.0067568 k( 5) = ( 0.0000000 -0.3888889 -0.0000000), wk = 0.0067568 k( 6) = ( 0.0000000 -0.3611111 -0.0000000), wk = 0.0067568 k( 7) = ( 0.0000000 -0.3333333 -0.0000000), wk = 0.0067568 k( 8) = ( 0.0000000 -0.3055556 0.0000000), wk = 0.0067568 k( 9) = ( 0.0000000 -0.2777778 0.0000000), wk = 0.0067568 k( 10) = ( 0.0000000 -0.2500000 -0.0000000), wk = 0.0067568 k( 11) = ( 0.0000000 -0.2222222 -0.0000000), wk = 0.0067568 k( 12) = ( 0.0000000 -0.1944444 0.0000000), wk = 0.0067568 k( 13) = ( 0.0000000 -0.1666667 -0.0000000), wk = 0.0067568 k( 14) = ( 0.0000000 -0.1388889 0.0000000), wk = 0.0067568 k( 15) = ( 0.0000000 -0.1111111 -0.0000000), wk = 0.0067568 k( 16) = ( 0.0000000 -0.0833333 -0.0000000), wk = 0.0067568 k( 17) = ( 0.0000000 -0.0555556 0.0000000), wk = 0.0067568 k( 18) = ( 0.0000000 -0.0277778 0.0000000), wk = 0.0067568 k( 19) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0067568 k( 20) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0067568 k( 21) = ( 0.0277778 0.0000000 0.0000000), wk = 0.0067568 k( 22) = ( 0.0555556 0.0000000 0.0000000), wk = 0.0067568 k( 23) = ( 0.0833333 0.0000000 -0.0000000), wk = 0.0067568 k( 24) = ( 0.1111111 0.0000000 -0.0000000), wk = 0.0067568 k( 25) = ( 0.1388889 0.0000000 0.0000000), wk = 0.0067568 k( 26) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0067568 k( 27) = ( 0.1944444 0.0000000 -0.0000000), wk = 0.0067568 k( 28) = ( 0.2222222 0.0000000 -0.0000000), wk = 0.0067568 k( 29) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0067568 k( 30) = ( 0.2777778 0.0000000 0.0000000), wk = 0.0067568 k( 31) = ( 0.3055556 0.0000000 0.0000000), wk = 0.0067568 k( 32) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0067568 k( 33) = ( 0.3611111 -0.0000000 -0.0000000), wk = 0.0067568 k( 34) = ( 0.3888889 -0.0000000 0.0000000), wk = 0.0067568 k( 35) = ( 0.4166667 0.0000000 -0.0000000), wk = 0.0067568 k( 36) = ( 0.4444444 0.0000000 -0.0000000), wk = 0.0067568 k( 37) = ( 0.4722222 0.0000000 -0.0000000), wk = 0.0067568 k( 38) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0067568 k( 39) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0067568 k( 40) = ( 0.4791667 -0.4791667 0.0000000), wk = 0.0067568 k( 41) = ( 0.4583333 -0.4583333 0.0000000), wk = 0.0067568 k( 42) = ( 0.4375000 -0.4375000 -0.0000000), wk = 0.0067568 k( 43) = ( 0.4166667 -0.4166667 -0.0000000), wk = 0.0067568 k( 44) = ( 0.3958333 -0.3958333 0.0000000), wk = 0.0067568 k( 45) = ( 0.3750000 -0.3750000 0.0000000), wk = 0.0067568 k( 46) = ( 0.3541667 -0.3541667 -0.0000000), wk = 0.0067568 k( 47) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0067568 k( 48) = ( 0.3125000 -0.3125000 0.0000000), wk = 0.0067568 k( 49) = ( 0.2916667 -0.2916667 0.0000000), wk = 0.0067568 k( 50) = ( 0.2708333 -0.2708333 0.0000000), wk = 0.0067568 k( 51) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0067568 k( 52) = ( 0.2291667 -0.2291667 -0.0000000), wk = 0.0067568 k( 53) = ( 0.2083333 -0.2083333 0.0000000), wk = 0.0067568 k( 54) = ( 0.1875000 -0.1875000 0.0000000), wk = 0.0067568 k( 55) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0067568 k( 56) = ( 0.1458333 -0.1458333 -0.0000000), wk = 0.0067568 k( 57) = ( 0.1250000 -0.1250000 0.0000000), wk = 0.0067568 k( 58) = ( 0.1041667 -0.1041667 0.0000000), wk = 0.0067568 k( 59) = ( 0.0833333 -0.0833333 -0.0000000), wk = 0.0067568 k( 60) = ( 0.0625000 -0.0625000 0.0000000), wk = 0.0067568 k( 61) = ( 0.0416667 -0.0416667 0.0000000), wk = 0.0067568 k( 62) = ( 0.0208333 -0.0208333 -0.0000000), wk = 0.0067568 k( 63) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0067568 k( 64) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0067568 k( 65) = ( -0.0250000 -0.0000000 0.0250000), wk = 0.0067568 k( 66) = ( -0.0500000 -0.0000000 0.0500000), wk = 0.0067568 k( 67) = ( -0.0750000 -0.0000000 0.0750000), wk = 0.0067568 k( 68) = ( -0.1000000 -0.0000000 0.1000000), wk = 0.0067568 k( 69) = ( -0.1250000 0.0000000 0.1250000), wk = 0.0067568 k( 70) = ( -0.1500000 -0.0000000 0.1500000), wk = 0.0067568 k( 71) = ( -0.1750000 0.0000000 0.1750000), wk = 0.0067568 k( 72) = ( -0.2000000 -0.0000000 0.2000000), wk = 0.0067568 k( 73) = ( -0.2250000 0.0000000 0.2250000), wk = 0.0067568 k( 74) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0067568 k( 75) = ( -0.2750000 -0.0000000 0.2750000), wk = 0.0067568 k( 76) = ( -0.3000000 -0.0000000 0.3000000), wk = 0.0067568 k( 77) = ( -0.3250000 0.0000000 0.3250000), wk = 0.0067568 k( 78) = ( -0.3500000 0.0000000 0.3500000), wk = 0.0067568 k( 79) = ( -0.3750000 -0.0000000 0.3750000), wk = 0.0067568 k( 80) = ( -0.4000000 -0.0000000 0.4000000), wk = 0.0067568 k( 81) = ( -0.4250000 0.0000000 0.4250000), wk = 0.0067568 k( 82) = ( -0.4500000 0.0000000 0.4500000), wk = 0.0067568 k( 83) = ( -0.4750000 0.0000000 0.4750000), wk = 0.0067568 k( 84) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0067568 k( 85) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0067568 k( 86) = ( -0.4791667 -0.4791667 0.4791667), wk = 0.0067568 k( 87) = ( -0.4583333 -0.4583333 0.4583333), wk = 0.0067568 k( 88) = ( -0.4375000 -0.4375000 0.4375000), wk = 0.0067568 k( 89) = ( -0.4166667 -0.4166667 0.4166667), wk = 0.0067568 k( 90) = ( -0.3958333 -0.3958333 0.3958333), wk = 0.0067568 k( 91) = ( -0.3750000 -0.3750000 0.3750000), wk = 0.0067568 k( 92) = ( -0.3541667 -0.3541667 0.3541667), wk = 0.0067568 k( 93) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0067568 k( 94) = ( -0.3125000 -0.3125000 0.3125000), wk = 0.0067568 k( 95) = ( -0.2916667 -0.2916667 0.2916667), wk = 0.0067568 k( 96) = ( -0.2708333 -0.2708333 0.2708333), wk = 0.0067568 k( 97) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0067568 k( 98) = ( -0.2291667 -0.2291667 0.2291667), wk = 0.0067568 k( 99) = ( -0.2083333 -0.2083333 0.2083333), wk = 0.0067568 k( 100) = ( -0.1875000 -0.1875000 0.1875000), wk = 0.0067568 k( 101) = ( -0.1666667 -0.1666667 0.1666667), wk = 0.0067568 k( 102) = ( -0.1458333 -0.1458333 0.1458333), wk = 0.0067568 k( 103) = ( -0.1250000 -0.1250000 0.1250000), wk = 0.0067568 k( 104) = ( -0.1041667 -0.1041667 0.1041667), wk = 0.0067568 k( 105) = ( -0.0833333 -0.0833333 0.0833333), wk = 0.0067568 k( 106) = ( -0.0625000 -0.0625000 0.0625000), wk = 0.0067568 k( 107) = ( -0.0416667 -0.0416667 0.0416667), wk = 0.0067568 k( 108) = ( -0.0208333 -0.0208333 0.0208333), wk = 0.0067568 k( 109) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0067568 k( 110) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0067568 k( 111) = ( 0.0000000 0.0000000 0.0294118), wk = 0.0067568 k( 112) = ( 0.0000000 0.0000000 0.0588235), wk = 0.0067568 k( 113) = ( 0.0000000 0.0000000 0.0882353), wk = 0.0067568 k( 114) = ( 0.0000000 0.0000000 0.1176471), wk = 0.0067568 k( 115) = ( 0.0000000 0.0000000 0.1470588), wk = 0.0067568 k( 116) = ( 0.0000000 0.0000000 0.1764706), wk = 0.0067568 k( 117) = ( 0.0000000 0.0000000 0.2058823), wk = 0.0067568 k( 118) = ( 0.0000000 0.0000000 0.2352941), wk = 0.0067568 k( 119) = ( 0.0000000 0.0000000 0.2647059), wk = 0.0067568 k( 120) = ( 0.0000000 0.0000000 0.2941176), wk = 0.0067568 k( 121) = ( 0.0000000 0.0000000 0.3235294), wk = 0.0067568 k( 122) = ( 0.0000000 0.0000000 0.3529412), wk = 0.0067568 k( 123) = ( 0.0000000 0.0000000 0.3823529), wk = 0.0067568 k( 124) = ( 0.0000000 0.0000000 0.4117647), wk = 0.0067568 k( 125) = ( 0.0000000 0.0000000 0.4411765), wk = 0.0067568 k( 126) = ( 0.0000000 0.0000000 0.4705882), wk = 0.0067568 k( 127) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0067568 k( 128) = ( 0.0000000 -0.5000000 0.5000000), wk = 0.0067568 k( 129) = ( 0.0000000 -0.4750000 0.4750000), wk = 0.0067568 k( 130) = ( 0.0000000 -0.4500000 0.4500000), wk = 0.0067568 k( 131) = ( 0.0000000 -0.4250000 0.4250000), wk = 0.0067568 k( 132) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0067568 k( 133) = ( 0.0000000 -0.3750000 0.3750000), wk = 0.0067568 k( 134) = ( 0.0000000 -0.3500000 0.3500000), wk = 0.0067568 k( 135) = ( 0.0000000 -0.3250000 0.3250000), wk = 0.0067568 k( 136) = ( 0.0000000 -0.3000000 0.3000000), wk = 0.0067568 k( 137) = ( 0.0000000 -0.2750000 0.2750000), wk = 0.0067568 k( 138) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0067568 k( 139) = ( 0.0000000 -0.2250000 0.2250000), wk = 0.0067568 k( 140) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0067568 k( 141) = ( 0.0000000 -0.1750000 0.1750000), wk = 0.0067568 k( 142) = ( 0.0000000 -0.1500000 0.1500000), wk = 0.0067568 k( 143) = ( 0.0000000 -0.1250000 0.1250000), wk = 0.0067568 k( 144) = ( 0.0000000 -0.1000000 0.1000000), wk = 0.0067568 k( 145) = ( 0.0000000 -0.0750000 0.0750000), wk = 0.0067568 k( 146) = ( 0.0000000 -0.0500000 0.0500000), wk = 0.0067568 k( 147) = ( 0.0000000 -0.0250000 0.0250000), wk = 0.0067568 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0067568 Dense grid: 1579763 G-vectors FFT dimensions: ( 144, 144, 180) Smooth grid: 183225 G-vectors FFT dimensions: ( 72, 72, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 658, 20) NL pseudopotentials 0.17 Mb ( 329, 34) Each V/rho on FFT grid 0.95 Mb ( 62208) Each G-vector array 0.17 Mb ( 21943) G-vector shells 0.17 Mb ( 21915) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.80 Mb ( 658, 80) Each subspace H/S matrix 0.00 Mb ( 13, 13) Each matrix 0.02 Mb ( 34, 2, 20) The potential is recalculated from file : ./Cd.save/charge-density.dat negative rho (up, down): 4.967E-04 0.000E+00 Starting wfc are 18 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 4.0 secs Computing kpt #: 2 total cpu time spent up to now is 4.7 secs Computing kpt #: 3 total cpu time spent up to now is 5.6 secs Computing kpt #: 4 total cpu time spent up to now is 6.2 secs Computing kpt #: 5 total cpu time spent up to now is 6.9 secs Computing kpt #: 6 total cpu time spent up to now is 7.5 secs Computing kpt #: 7 total cpu time spent up to now is 8.1 secs Computing kpt #: 8 total cpu time spent up to now is 8.7 secs Computing kpt #: 9 total cpu time spent up to now is 9.3 secs Computing kpt #: 10 total cpu time spent up to now is 9.8 secs Computing kpt #: 11 total cpu time spent up to now is 11.2 secs Computing kpt #: 12 total cpu time spent up to now is 11.8 secs Computing kpt #: 13 total cpu time spent up to now is 12.3 secs Computing kpt #: 14 total cpu time spent up to now is 12.9 secs Computing kpt #: 15 total cpu time spent up to now is 13.5 secs Computing kpt #: 16 total cpu time spent up to now is 14.1 secs Computing kpt #: 17 total cpu time spent up to now is 14.7 secs Computing kpt #: 18 total cpu time spent up to now is 15.3 secs Computing kpt #: 19 total cpu time spent up to now is 15.9 secs Computing kpt #: 20 total cpu time spent up to now is 16.6 secs Computing kpt #: 21 total cpu time spent up to now is 17.2 secs Computing kpt #: 22 total cpu time spent up to now is 17.8 secs Computing kpt #: 23 total cpu time spent up to now is 18.4 secs Computing kpt #: 24 total cpu time spent up to now is 19.0 secs Computing kpt #: 25 total cpu time spent up to now is 19.7 secs Computing kpt #: 26 total cpu time spent up to now is 20.4 secs Computing kpt #: 27 total cpu time spent up to now is 21.0 secs Computing kpt #: 28 total cpu time spent up to now is 21.7 secs Computing kpt #: 29 total cpu time spent up to now is 22.4 secs Computing kpt #: 30 total cpu time spent up to now is 23.1 secs Computing kpt #: 31 total cpu time spent up to now is 23.8 secs Computing kpt #: 32 total cpu time spent up to now is 24.6 secs Computing kpt #: 33 total cpu time spent up to now is 25.4 secs Computing kpt #: 34 total cpu time spent up to now is 26.1 secs Computing kpt #: 35 total cpu time spent up to now is 26.9 secs Computing kpt #: 36 total cpu time spent up to now is 27.8 secs Computing kpt #: 37 total cpu time spent up to now is 28.6 secs Computing kpt #: 38 total cpu time spent up to now is 29.5 secs Computing kpt #: 39 total cpu time spent up to now is 30.6 secs Computing kpt #: 40 total cpu time spent up to now is 31.7 secs Computing kpt #: 41 total cpu time spent up to now is 32.9 secs Computing kpt #: 42 total cpu time spent up to now is 34.0 secs Computing kpt #: 43 total cpu time spent up to now is 35.2 secs Computing kpt #: 44 total cpu time spent up to now is 36.2 secs Computing kpt #: 45 total cpu time spent up to now is 37.1 secs Computing kpt #: 46 total cpu time spent up to now is 38.1 secs Computing kpt #: 47 total cpu time spent up to now is 39.0 secs Computing kpt #: 48 total cpu time spent up to now is 39.9 secs Computing kpt #: 49 total cpu time spent up to now is 40.7 secs Computing kpt #: 50 total cpu time spent up to now is 41.6 secs Computing kpt #: 51 total cpu time spent up to now is 42.4 secs Computing kpt #: 52 total cpu time spent up to now is 43.3 secs Computing kpt #: 53 total cpu time spent up to now is 44.1 secs Computing kpt #: 54 total cpu time spent up to now is 44.9 secs Computing kpt #: 55 total cpu time spent up to now is 45.7 secs Computing kpt #: 56 total cpu time spent up to now is 46.5 secs Computing kpt #: 57 total cpu time spent up to now is 47.3 secs Computing kpt #: 58 total cpu time spent up to now is 48.0 secs Computing kpt #: 59 total cpu time spent up to now is 48.8 secs Computing kpt #: 60 total cpu time spent up to now is 49.7 secs Computing kpt #: 61 total cpu time spent up to now is 50.6 secs Computing kpt #: 62 total cpu time spent up to now is 51.4 secs Computing kpt #: 63 total cpu time spent up to now is 52.3 secs Computing kpt #: 64 total cpu time spent up to now is 53.2 secs Computing kpt #: 65 total cpu time spent up to now is 54.1 secs Computing kpt #: 66 total cpu time spent up to now is 55.0 secs Computing kpt #: 67 total cpu time spent up to now is 55.9 secs Computing kpt #: 68 total cpu time spent up to now is 56.7 secs Computing kpt #: 69 total cpu time spent up to now is 57.6 secs Computing kpt #: 70 total cpu time spent up to now is 58.5 secs Computing kpt #: 71 total cpu time spent up to now is 59.5 secs Computing kpt #: 72 total cpu time spent up to now is 60.4 secs Computing kpt #: 73 total cpu time spent up to now is 61.4 secs Computing kpt #: 74 total cpu time spent up to now is 62.4 secs Computing kpt #: 75 total cpu time spent up to now is 63.4 secs Computing kpt #: 76 total cpu time spent up to now is 64.5 secs Computing kpt #: 77 total cpu time spent up to now is 65.5 secs Computing kpt #: 78 total cpu time spent up to now is 66.6 secs Computing kpt #: 79 total cpu time spent up to now is 67.7 secs Computing kpt #: 80 total cpu time spent up to now is 68.9 secs Computing kpt #: 81 total cpu time spent up to now is 70.2 secs Computing kpt #: 82 total cpu time spent up to now is 71.8 secs Computing kpt #: 83 total cpu time spent up to now is 73.0 secs Computing kpt #: 84 total cpu time spent up to now is 74.3 secs Computing kpt #: 85 total cpu time spent up to now is 75.9 secs Computing kpt #: 86 total cpu time spent up to now is 77.5 secs Computing kpt #: 87 total cpu time spent up to now is 79.1 secs Computing kpt #: 88 total cpu time spent up to now is 80.5 secs Computing kpt #: 89 total cpu time spent up to now is 82.0 secs Computing kpt #: 90 total cpu time spent up to now is 83.4 secs Computing kpt #: 91 total cpu time spent up to now is 84.7 secs Computing kpt #: 92 total cpu time spent up to now is 86.0 secs Computing kpt #: 93 total cpu time spent up to now is 87.3 secs Computing kpt #: 94 total cpu time spent up to now is 88.5 secs Computing kpt #: 95 total cpu time spent up to now is 89.7 secs Computing kpt #: 96 total cpu time spent up to now is 91.0 secs Computing kpt #: 97 total cpu time spent up to now is 92.2 secs Computing kpt #: 98 total cpu time spent up to now is 93.4 secs Computing kpt #: 99 total cpu time spent up to now is 94.7 secs Computing kpt #: 100 total cpu time spent up to now is 95.9 secs Computing kpt #: 101 total cpu time spent up to now is 97.2 secs Computing kpt #: 102 total cpu time spent up to now is 98.5 secs Computing kpt #: 103 total cpu time spent up to now is 99.6 secs Computing kpt #: 104 total cpu time spent up to now is 100.9 secs Computing kpt #: 105 total cpu time spent up to now is 102.0 secs Computing kpt #: 106 total cpu time spent up to now is 103.2 secs Computing kpt #: 107 total cpu time spent up to now is 104.5 secs Computing kpt #: 108 total cpu time spent up to now is 105.8 secs Computing kpt #: 109 total cpu time spent up to now is 107.2 secs Computing kpt #: 110 total cpu time spent up to now is 108.5 secs Computing kpt #: 111 total cpu time spent up to now is 109.9 secs Computing kpt #: 112 total cpu time spent up to now is 111.3 secs Computing kpt #: 113 total cpu time spent up to now is 112.7 secs Computing kpt #: 114 total cpu time spent up to now is 114.1 secs Computing kpt #: 115 total cpu time spent up to now is 115.6 secs Computing kpt #: 116 total cpu time spent up to now is 117.0 secs Computing kpt #: 117 total cpu time spent up to now is 118.6 secs Computing kpt #: 118 total cpu time spent up to now is 120.1 secs Computing kpt #: 119 total cpu time spent up to now is 121.7 secs Computing kpt #: 120 total cpu time spent up to now is 123.2 secs Computing kpt #: 121 total cpu time spent up to now is 124.9 secs Computing kpt #: 122 total cpu time spent up to now is 126.6 secs Computing kpt #: 123 total cpu time spent up to now is 128.4 secs Computing kpt #: 124 total cpu time spent up to now is 130.3 secs Computing kpt #: 125 total cpu time spent up to now is 132.3 secs Computing kpt #: 126 total cpu time spent up to now is 134.1 secs Computing kpt #: 127 total cpu time spent up to now is 136.0 secs Computing kpt #: 128 total cpu time spent up to now is 138.1 secs Computing kpt #: 129 total cpu time spent up to now is 140.2 secs Computing kpt #: 130 total cpu time spent up to now is 142.3 secs Computing kpt #: 131 total cpu time spent up to now is 144.4 secs Computing kpt #: 132 total cpu time spent up to now is 146.5 secs Computing kpt #: 133 total cpu time spent up to now is 148.5 secs Computing kpt #: 134 total cpu time spent up to now is 150.6 secs Computing kpt #: 135 total cpu time spent up to now is 152.5 secs Computing kpt #: 136 total cpu time spent up to now is 154.4 secs Computing kpt #: 137 total cpu time spent up to now is 156.4 secs Computing kpt #: 138 total cpu time spent up to now is 158.3 secs Computing kpt #: 139 total cpu time spent up to now is 160.3 secs Computing kpt #: 140 total cpu time spent up to now is 162.3 secs Computing kpt #: 141 total cpu time spent up to now is 164.3 secs Computing kpt #: 142 total cpu time spent up to now is 166.1 secs Computing kpt #: 143 total cpu time spent up to now is 168.2 secs Computing kpt #: 144 total cpu time spent up to now is 170.2 secs Computing kpt #: 145 total cpu time spent up to now is 172.3 secs Computing kpt #: 146 total cpu time spent up to now is 174.4 secs Computing kpt #: 147 total cpu time spent up to now is 176.5 secs Computing kpt #: 148 total cpu time spent up to now is 178.5 secs ethr = 8.33E-08, avg # of iterations = 25.6 total cpu time spent up to now is 178.5 secs End of band structure calculation k = 0.0000-0.4988-0.1808 ( 22896 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2693 -5.2693 -0.9488 -0.9488 -0.7688 -0.7688 -0.6641 -0.6641 0.4443 0.4443 k = 0.0000-0.4711-0.1708 ( 22903 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2693 -5.2693 -0.9480 -0.9480 -0.7686 -0.7686 -0.6642 -0.6642 0.4381 0.4381 k = 0.0000-0.4434-0.1608 ( 22900 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2694 -5.2694 -0.9458 -0.9458 -0.7678 -0.7678 -0.6644 -0.6644 0.4206 0.4206 k = 0.0000-0.4157-0.1507 ( 22905 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2694 -5.2694 -0.9421 -0.9421 -0.7664 -0.7664 -0.6648 -0.6648 0.3943 0.3943 k = 0.0000-0.3879-0.1407 ( 22903 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2695 -5.2695 -0.9371 -0.9371 -0.7643 -0.7643 -0.6652 -0.6652 0.3619 0.3619 k = 0.0000-0.3602-0.1306 ( 22904 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2697 -5.2697 -0.9310 -0.9310 -0.7616 -0.7616 -0.6658 -0.6658 0.3258 0.3258 k = 0.0000-0.3325-0.1206 ( 22906 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2698 -5.2698 -0.9240 -0.9240 -0.7580 -0.7580 -0.6664 -0.6664 0.2875 0.2875 k = 0.0000-0.3048-0.1105 ( 22903 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2700 -5.2700 -0.9165 -0.9165 -0.7535 -0.7535 -0.6670 -0.6670 0.2483 0.2483 k = 0.0000-0.2771-0.1005 ( 22907 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2701 -5.2701 -0.9087 -0.9087 -0.7479 -0.7479 -0.6675 -0.6675 0.2090 0.2090 k = 0.0000-0.2494-0.0904 ( 22920 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2703 -5.2703 -0.9011 -0.9011 -0.7413 -0.7413 -0.6680 -0.6680 0.1705 0.1705 k = 0.0000-0.2217-0.0804 ( 22923 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2705 -5.2705 -0.8938 -0.8938 -0.7337 -0.7337 -0.6682 -0.6682 0.1333 0.1333 k = 0.0000-0.1940-0.0703 ( 22922 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2706 -5.2706 -0.8873 -0.8873 -0.7254 -0.7254 -0.6681 -0.6681 0.0981 0.0981 k = 0.0000-0.1663-0.0603 ( 22920 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2708 -5.2708 -0.8816 -0.8816 -0.7168 -0.7168 -0.6675 -0.6675 0.0655 0.0655 k = 0.0000-0.1386-0.0502 ( 22925 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2709 -5.2709 -0.8768 -0.8768 -0.7086 -0.7086 -0.6662 -0.6662 0.0361 0.0361 k = 0.0000-0.1108-0.0402 ( 22914 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2711 -5.2711 -0.8730 -0.8730 -0.7015 -0.7015 -0.6640 -0.6640 0.0106 0.0106 k = 0.0000-0.0831-0.0301 ( 22919 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2712 -5.2712 -0.8701 -0.8701 -0.6963 -0.6963 -0.6609 -0.6609 -0.0102 -0.0102 k = 0.0000-0.0554-0.0201 ( 22914 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2712 -5.2712 -0.8681 -0.8681 -0.6930 -0.6930 -0.6576 -0.6576 -0.0258 -0.0258 k = 0.0000-0.0277-0.0100 ( 22891 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2713 -5.2713 -0.8669 -0.8669 -0.6913 -0.6913 -0.6551 -0.6551 -0.0354 -0.0354 k = 0.0000 0.0000 0.0000 ( 22891 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2713 -5.2713 -0.8665 -0.8665 -0.6908 -0.6908 -0.6542 -0.6542 -0.0386 -0.0386 k = 0.0000 0.0000 0.0000 ( 22891 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2713 -5.2713 -0.8665 -0.8665 -0.6908 -0.6908 -0.6542 -0.6542 -0.0386 -0.0386 k = 0.0278 0.0000 0.0101 ( 22903 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2713 -5.2713 -0.8669 -0.8669 -0.6913 -0.6913 -0.6552 -0.6552 -0.0354 -0.0354 k = 0.0556 0.0001 0.0201 ( 22905 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2712 -5.2712 -0.8681 -0.8681 -0.6929 -0.6929 -0.6579 -0.6579 -0.0257 -0.0257 k = 0.0833 0.0001 0.0302 ( 22917 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2712 -5.2712 -0.8701 -0.8701 -0.6961 -0.6961 -0.6614 -0.6614 -0.0101 -0.0101 k = 0.1111 0.0002 0.0403 ( 22930 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2711 -5.2711 -0.8730 -0.8730 -0.7012 -0.7012 -0.6647 -0.6647 0.0109 0.0109 k = 0.1389 0.0002 0.0503 ( 22926 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2709 -5.2709 -0.8768 -0.8768 -0.7082 -0.7082 -0.6671 -0.6671 0.0366 0.0366 k = 0.1667 0.0003 0.0604 ( 22921 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2708 -5.2708 -0.8816 -0.8816 -0.7164 -0.7164 -0.6685 -0.6685 0.0661 0.0661 k = 0.1944 0.0003 0.0705 ( 22918 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2706 -5.2706 -0.8873 -0.8873 -0.7251 -0.7251 -0.6691 -0.6691 0.0989 0.0989 k = 0.2222 0.0004 0.0805 ( 22920 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2705 -5.2705 -0.8939 -0.8939 -0.7336 -0.7336 -0.6692 -0.6692 0.1343 0.1343 k = 0.2500 0.0004 0.0906 ( 22927 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2703 -5.2703 -0.9012 -0.9012 -0.7413 -0.7413 -0.6689 -0.6689 0.1716 0.1716 k = 0.2778 0.0005 0.1007 ( 22909 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2701 -5.2701 -0.9089 -0.9089 -0.7480 -0.7480 -0.6685 -0.6685 0.2103 0.2103 k = 0.3056 0.0005 0.1107 ( 22905 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2699 -5.2699 -0.9167 -0.9167 -0.7536 -0.7536 -0.6679 -0.6679 0.2497 0.2497 k = 0.3333 0.0006 0.1208 ( 22913 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2698 -5.2698 -0.9243 -0.9243 -0.7581 -0.7581 -0.6673 -0.6673 0.2891 0.2891 k = 0.3611 0.0006 0.1309 ( 22913 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2696 -5.2696 -0.9314 -0.9314 -0.7617 -0.7617 -0.6666 -0.6666 0.3275 0.3275 k = 0.3889 0.0007 0.1409 ( 22901 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2695 -5.2695 -0.9375 -0.9375 -0.7645 -0.7645 -0.6661 -0.6661 0.3638 0.3639 k = 0.4167 0.0007 0.1510 ( 22904 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2694 -5.2694 -0.9426 -0.9426 -0.7665 -0.7665 -0.6656 -0.6656 0.3964 0.3964 k = 0.4444 0.0008 0.1610 ( 22901 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2693 -5.2693 -0.9463 -0.9463 -0.7679 -0.7679 -0.6652 -0.6652 0.4228 0.4228 k = 0.4722 0.0008 0.1711 ( 22891 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2693 -5.2693 -0.9486 -0.9486 -0.7687 -0.7687 -0.6650 -0.6650 0.4404 0.4404 k = 0.5000 0.0009 0.1812 ( 22880 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2693 -5.2693 -0.9494 -0.9494 -0.7690 -0.7690 -0.6649 -0.6649 0.4466 0.4466 k = 0.5000-0.4979 0.0003 ( 22916 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2674 -5.2674 -0.9525 -0.9525 -0.8083 -0.8083 -0.7270 -0.7270 0.7358 0.7358 k = 0.4792-0.4772 0.0003 ( 22907 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2674 -5.2674 -0.9522 -0.9522 -0.8079 -0.8079 -0.7270 -0.7270 0.7335 0.7335 k = 0.4583-0.4564 0.0003 ( 22901 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2674 -5.2674 -0.9513 -0.9513 -0.8067 -0.8067 -0.7268 -0.7268 0.7260 0.7260 k = 0.4375-0.4357 0.0003 ( 22895 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2675 -5.2675 -0.9498 -0.9498 -0.8046 -0.8046 -0.7265 -0.7265 0.7114 0.7114 k = 0.4167-0.4149 0.0003 ( 22904 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2676 -5.2676 -0.9477 -0.9477 -0.8018 -0.8018 -0.7261 -0.7261 0.6882 0.6882 k = 0.3958-0.3942 0.0003 ( 22897 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2678 -5.2678 -0.9451 -0.9451 -0.7981 -0.7981 -0.7255 -0.7255 0.6563 0.6563 k = 0.3750-0.3734 0.0002 ( 22898 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2679 -5.2679 -0.9419 -0.9419 -0.7937 -0.7937 -0.7248 -0.7248 0.6171 0.6171 k = 0.3542-0.3527 0.0002 ( 22890 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2681 -5.2681 -0.9382 -0.9382 -0.7885 -0.7885 -0.7239 -0.7239 0.5726 0.5726 k = 0.3333-0.3319 0.0002 ( 22902 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2684 -5.2684 -0.9340 -0.9340 -0.7825 -0.7825 -0.7227 -0.7227 0.5248 0.5248 k = 0.3125-0.3112 0.0002 ( 22913 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2686 -5.2686 -0.9292 -0.9292 -0.7759 -0.7759 -0.7213 -0.7213 0.4752 0.4752 k = 0.2917-0.2905 0.0002 ( 22920 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2688 -5.2688 -0.9241 -0.9241 -0.7686 -0.7686 -0.7196 -0.7196 0.4249 0.4250 k = 0.2708-0.2697 0.0002 ( 22930 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2691 -5.2691 -0.9186 -0.9186 -0.7608 -0.7608 -0.7174 -0.7174 0.3748 0.3748 k = 0.2500-0.2490 0.0002 ( 22930 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2693 -5.2693 -0.9129 -0.9129 -0.7526 -0.7526 -0.7149 -0.7149 0.3253 0.3253 k = 0.2292-0.2282 0.0002 ( 22916 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2696 -5.2696 -0.9070 -0.9070 -0.7442 -0.7442 -0.7118 -0.7118 0.2771 0.2771 k = 0.2083-0.2075 0.0001 ( 22910 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2698 -5.2698 -0.9011 -0.9011 -0.7357 -0.7357 -0.7081 -0.7081 0.2306 0.2306 k = 0.1875-0.1867 0.0001 ( 22913 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2701 -5.2701 -0.8953 -0.8953 -0.7274 -0.7274 -0.7036 -0.7036 0.1862 0.1862 k = 0.1667-0.1660 0.0001 ( 22919 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2703 -5.2703 -0.8897 -0.8897 -0.7197 -0.7197 -0.6981 -0.6981 0.1444 0.1444 k = 0.1458-0.1452 0.0001 ( 22904 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2705 -5.2705 -0.8846 -0.8846 -0.7129 -0.7129 -0.6917 -0.6917 0.1055 0.1055 k = 0.1250-0.1245 0.0001 ( 22909 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2707 -5.2707 -0.8799 -0.8799 -0.7070 -0.7070 -0.6845 -0.6845 0.0702 0.0702 k = 0.1042-0.1037 0.0001 ( 22914 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2709 -5.2709 -0.8759 -0.8759 -0.7022 -0.7022 -0.6770 -0.6770 0.0388 0.0388 k = 0.0833-0.0830 0.0001 ( 22903 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2710 -5.2710 -0.8725 -0.8725 -0.6982 -0.6982 -0.6698 -0.6698 0.0120 0.0120 k = 0.0625-0.0622 0.0000 ( 22900 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2711 -5.2711 -0.8699 -0.8699 -0.6950 -0.6950 -0.6635 -0.6635 -0.0096 -0.0096 k = 0.0417-0.0415 0.0000 ( 22902 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2712 -5.2712 -0.8680 -0.8680 -0.6927 -0.6927 -0.6585 -0.6585 -0.0256 -0.0256 k = 0.0208-0.0207 0.0000 ( 22891 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2713 -5.2713 -0.8669 -0.8669 -0.6912 -0.6912 -0.6553 -0.6553 -0.0353 -0.0353 k = 0.0000 0.0000 0.0000 ( 22891 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2713 -5.2713 -0.8665 -0.8665 -0.6908 -0.6908 -0.6542 -0.6542 -0.0386 -0.0386 k = 0.0000 0.0000 0.0000 ( 22891 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2713 -5.2713 -0.8665 -0.8665 -0.6908 -0.6908 -0.6542 -0.6542 -0.0386 -0.0386 k =-0.0250-0.0000 0.0153 ( 22900 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2713 -5.2713 -0.8669 -0.8669 -0.6913 -0.6913 -0.6550 -0.6550 -0.0354 -0.0354 k =-0.0500-0.0001 0.0305 ( 22903 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2712 -5.2712 -0.8681 -0.8681 -0.6930 -0.6930 -0.6574 -0.6574 -0.0259 -0.0259 k =-0.0750-0.0001 0.0458 ( 22897 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2712 -5.2712 -0.8702 -0.8702 -0.6962 -0.6962 -0.6607 -0.6607 -0.0104 -0.0104 k =-0.1000-0.0002 0.0611 ( 22914 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2711 -5.2711 -0.8731 -0.8731 -0.7010 -0.7010 -0.6641 -0.6641 0.0105 0.0105 k =-0.1250-0.0002 0.0763 ( 22925 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2710 -5.2710 -0.8768 -0.8768 -0.7075 -0.7075 -0.6672 -0.6672 0.0364 0.0364 k =-0.1500-0.0003 0.0916 ( 22923 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2708 -5.2708 -0.8813 -0.8813 -0.7154 -0.7154 -0.6696 -0.6696 0.0664 0.0664 k =-0.1750-0.0003 0.1069 ( 22921 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2707 -5.2707 -0.8865 -0.8865 -0.7242 -0.7242 -0.6714 -0.6714 0.1002 0.1002 k =-0.2000-0.0003 0.1221 ( 22920 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2705 -5.2705 -0.8922 -0.8922 -0.7333 -0.7333 -0.6726 -0.6726 0.1369 0.1369 k =-0.2250-0.0004 0.1374 ( 22908 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2703 -5.2703 -0.8985 -0.8985 -0.7422 -0.7422 -0.6736 -0.6736 0.1762 0.1762 k =-0.2500-0.0004 0.1527 ( 22910 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2701 -5.2701 -0.9050 -0.9050 -0.7507 -0.7507 -0.6742 -0.6742 0.2173 0.2173 k =-0.2750-0.0005 0.1679 ( 22905 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2700 -5.2700 -0.9118 -0.9118 -0.7585 -0.7585 -0.6746 -0.6746 0.2598 0.2598 k =-0.3000-0.0005 0.1832 ( 22914 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2698 -5.2698 -0.9185 -0.9185 -0.7655 -0.7655 -0.6749 -0.6749 0.3030 0.3030 k =-0.3250-0.0006 0.1984 ( 22920 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2696 -5.2696 -0.9249 -0.9249 -0.7717 -0.7717 -0.6750 -0.6750 0.3462 0.3462 k =-0.3500-0.0006 0.2137 ( 22911 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2695 -5.2695 -0.9309 -0.9309 -0.7770 -0.7770 -0.6751 -0.6751 0.3884 0.3884 k =-0.3750-0.0006 0.2290 ( 22915 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2693 -5.2693 -0.9363 -0.9363 -0.7814 -0.7814 -0.6751 -0.6751 0.4285 0.4285 k =-0.4000-0.0007 0.2442 ( 22913 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2692 -5.2692 -0.9409 -0.9409 -0.7850 -0.7850 -0.6751 -0.6751 0.4652 0.4652 k =-0.4250-0.0007 0.2595 ( 22902 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2691 -5.2691 -0.9447 -0.9447 -0.7877 -0.7877 -0.6750 -0.6750 0.4968 0.4968 k =-0.4500-0.0008 0.2748 ( 22902 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2690 -5.2690 -0.9474 -0.9474 -0.7897 -0.7897 -0.6750 -0.6750 0.5212 0.5212 k =-0.4750-0.0008 0.2900 ( 22897 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2690 -5.2690 -0.9491 -0.9491 -0.7909 -0.7909 -0.6749 -0.6749 0.5368 0.5368 k =-0.5000-0.0009 0.3053 ( 22894 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2690 -5.2690 -0.9496 -0.9496 -0.7912 -0.7912 -0.6749 -0.6749 0.5421 0.5421 k =-0.5000-0.4996 0.1245 ( 22888 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2672 -5.2672 -0.9525 -0.9525 -0.8046 -0.8046 -0.7411 -0.7411 0.7610 0.7610 k =-0.4792-0.4788 0.1193 ( 22888 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2672 -5.2672 -0.9522 -0.9522 -0.8042 -0.8042 -0.7410 -0.7410 0.7580 0.7580 k =-0.4583-0.4580 0.1141 ( 22894 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2673 -5.2673 -0.9513 -0.9513 -0.8030 -0.8030 -0.7406 -0.7406 0.7486 0.7486 k =-0.4375-0.4372 0.1089 ( 22892 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2674 -5.2674 -0.9499 -0.9499 -0.8011 -0.8011 -0.7400 -0.7400 0.7320 0.7320 k =-0.4167-0.4164 0.1037 ( 22893 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2675 -5.2675 -0.9479 -0.9479 -0.7983 -0.7983 -0.7392 -0.7392 0.7073 0.7073 k =-0.3958-0.3956 0.0985 ( 22893 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2676 -5.2676 -0.9454 -0.9454 -0.7948 -0.7948 -0.7382 -0.7382 0.6746 0.6746 k =-0.3750-0.3747 0.0933 ( 22898 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2678 -5.2678 -0.9423 -0.9423 -0.7905 -0.7905 -0.7368 -0.7368 0.6351 0.6351 k =-0.3542-0.3539 0.0882 ( 22903 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2680 -5.2680 -0.9386 -0.9386 -0.7855 -0.7855 -0.7352 -0.7352 0.5904 0.5904 k =-0.3333-0.3331 0.0830 ( 22909 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2682 -5.2682 -0.9345 -0.9345 -0.7798 -0.7798 -0.7332 -0.7332 0.5422 0.5422 k =-0.3125-0.3123 0.0778 ( 22889 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2685 -5.2685 -0.9299 -0.9299 -0.7734 -0.7734 -0.7309 -0.7309 0.4918 0.4918 k =-0.2917-0.2915 0.0726 ( 22884 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2687 -5.2687 -0.9248 -0.9248 -0.7664 -0.7664 -0.7283 -0.7283 0.4405 0.4405 k =-0.2708-0.2706 0.0674 ( 22884 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2690 -5.2690 -0.9194 -0.9194 -0.7590 -0.7590 -0.7252 -0.7252 0.3890 0.3890 k =-0.2500-0.2498 0.0622 ( 22875 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2692 -5.2692 -0.9137 -0.9137 -0.7511 -0.7511 -0.7216 -0.7216 0.3381 0.3381 k =-0.2292-0.2290 0.0570 ( 22883 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2695 -5.2695 -0.9079 -0.9079 -0.7430 -0.7430 -0.7175 -0.7175 0.2884 0.2884 k =-0.2083-0.2082 0.0519 ( 22883 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2698 -5.2698 -0.9020 -0.9020 -0.7349 -0.7349 -0.7127 -0.7127 0.2403 0.2403 k =-0.1875-0.1874 0.0467 ( 22881 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2700 -5.2700 -0.8962 -0.8962 -0.7271 -0.7271 -0.7071 -0.7071 0.1944 0.1944 k =-0.1667-0.1665 0.0415 ( 22896 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2703 -5.2703 -0.8906 -0.8906 -0.7197 -0.7197 -0.7007 -0.7007 0.1510 0.1510 k =-0.1458-0.1457 0.0363 ( 22909 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2705 -5.2705 -0.8853 -0.8853 -0.7132 -0.7132 -0.6935 -0.6935 0.1108 0.1108 k =-0.1250-0.1249 0.0311 ( 22901 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2707 -5.2707 -0.8805 -0.8805 -0.7075 -0.7075 -0.6857 -0.6857 0.0742 0.0742 k =-0.1042-0.1041 0.0259 ( 22896 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2709 -5.2709 -0.8764 -0.8764 -0.7025 -0.7025 -0.6778 -0.6778 0.0417 0.0417 k =-0.0833-0.0833 0.0207 ( 22902 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2710 -5.2710 -0.8729 -0.8729 -0.6984 -0.6984 -0.6703 -0.6703 0.0139 0.0139 k =-0.0625-0.0625 0.0156 ( 22895 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2711 -5.2711 -0.8701 -0.8701 -0.6951 -0.6951 -0.6637 -0.6637 -0.0085 -0.0085 k =-0.0417-0.0416 0.0104 ( 22907 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2712 -5.2712 -0.8681 -0.8681 -0.6927 -0.6927 -0.6586 -0.6586 -0.0251 -0.0251 k =-0.0208-0.0208 0.0052 ( 22894 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2713 -5.2713 -0.8669 -0.8669 -0.6912 -0.6912 -0.6553 -0.6553 -0.0352 -0.0352 k = 0.0000 0.0000 0.0000 ( 22891 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2713 -5.2713 -0.8665 -0.8665 -0.6908 -0.6908 -0.6542 -0.6542 -0.0386 -0.0386 k = 0.0000 0.0000 0.0000 ( 22891 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2713 -5.2713 -0.8665 -0.8665 -0.6908 -0.6908 -0.6542 -0.6542 -0.0386 -0.0386 k = 0.0000 0.0000 0.0286 ( 22887 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2713 -5.2713 -0.8669 -0.8669 -0.6915 -0.6915 -0.6543 -0.6543 -0.0358 -0.0358 k = 0.0000 0.0000 0.0572 ( 22903 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2713 -5.2713 -0.8683 -0.8683 -0.6936 -0.6936 -0.6546 -0.6546 -0.0275 -0.0275 k = 0.0000 0.0000 0.0858 ( 22906 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2713 -5.2713 -0.8707 -0.8707 -0.6969 -0.6969 -0.6550 -0.6550 -0.0139 -0.0139 k = 0.0000 0.0000 0.1145 ( 22918 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2712 -5.2712 -0.8738 -0.8738 -0.7011 -0.7011 -0.6556 -0.6556 0.0046 0.0046 k = 0.0000 0.0000 0.1431 ( 22919 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2712 -5.2712 -0.8777 -0.8777 -0.7059 -0.7059 -0.6562 -0.6562 0.0274 0.0274 k = 0.0000 0.0000 0.1717 ( 22901 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2712 -5.2712 -0.8823 -0.8823 -0.7111 -0.7111 -0.6570 -0.6570 0.0540 0.0540 k = 0.0000 0.0000 0.2003 ( 22902 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2711 -5.2711 -0.8874 -0.8874 -0.7162 -0.7162 -0.6577 -0.6577 0.0838 0.0838 k = 0.0000 0.0000 0.2289 ( 22906 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2711 -5.2711 -0.8928 -0.8928 -0.7212 -0.7212 -0.6585 -0.6585 0.1161 0.1161 k = 0.0000 0.0000 0.2575 ( 22911 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2710 -5.2710 -0.8983 -0.8983 -0.7258 -0.7258 -0.6593 -0.6593 0.1503 0.1503 k = 0.0000 0.0000 0.2862 ( 22913 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2710 -5.2710 -0.9038 -0.9038 -0.7299 -0.7299 -0.6601 -0.6601 0.1856 0.1856 k = 0.0000 0.0000 0.3148 ( 22896 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2709 -5.2709 -0.9090 -0.9090 -0.7335 -0.7335 -0.6608 -0.6608 0.2212 0.2212 k = 0.0000 0.0000 0.3434 ( 22906 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2709 -5.2709 -0.9138 -0.9138 -0.7366 -0.7366 -0.6614 -0.6614 0.2561 0.2561 k = 0.0000 0.0000 0.3720 ( 22910 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2709 -5.2709 -0.9179 -0.9179 -0.7391 -0.7391 -0.6620 -0.6620 0.2890 0.2890 k = 0.0000 0.0000 0.4006 ( 22915 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2708 -5.2708 -0.9213 -0.9213 -0.7410 -0.7410 -0.6624 -0.6624 0.3183 0.3183 k = 0.0000 0.0000 0.4292 ( 22933 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2708 -5.2708 -0.9238 -0.9238 -0.7423 -0.7423 -0.6627 -0.6627 0.3418 0.3418 k = 0.0000 0.0000 0.4579 ( 22948 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2708 -5.2708 -0.9253 -0.9253 -0.7431 -0.7431 -0.6629 -0.6629 0.3573 0.3573 k = 0.0000 0.0000 0.4865 ( 22950 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2708 -5.2708 -0.9258 -0.9258 -0.7434 -0.7434 -0.6630 -0.6630 0.3627 0.3627 k = 0.0000-0.4988 0.3056 ( 22910 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2690 -5.2690 -0.9491 -0.9491 -0.7913 -0.7913 -0.6741 -0.6741 0.5406 0.5406 k = 0.0000-0.4738 0.2903 ( 22900 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2691 -5.2691 -0.9486 -0.9486 -0.7909 -0.7909 -0.6741 -0.6741 0.5352 0.5352 k = 0.0000-0.4489 0.2751 ( 22894 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2691 -5.2691 -0.9469 -0.9469 -0.7897 -0.7897 -0.6741 -0.6741 0.5197 0.5197 k = 0.0000-0.4240 0.2598 ( 22902 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2692 -5.2692 -0.9442 -0.9442 -0.7878 -0.7878 -0.6742 -0.6742 0.4953 0.4953 k = 0.0000-0.3990 0.2445 ( 22911 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2693 -5.2693 -0.9405 -0.9405 -0.7850 -0.7850 -0.6742 -0.6742 0.4639 0.4639 k = 0.0000-0.3741 0.2292 ( 22923 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2694 -5.2694 -0.9360 -0.9360 -0.7814 -0.7814 -0.6742 -0.6742 0.4273 0.4273 k = 0.0000-0.3491 0.2139 ( 22921 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2695 -5.2695 -0.9306 -0.9306 -0.7770 -0.7770 -0.6742 -0.6742 0.3872 0.3872 k = 0.0000-0.3242 0.1987 ( 22918 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2697 -5.2697 -0.9247 -0.9247 -0.7717 -0.7717 -0.6741 -0.6741 0.3451 0.3451 k = 0.0000-0.2993 0.1834 ( 22920 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2698 -5.2698 -0.9183 -0.9183 -0.7656 -0.7656 -0.6739 -0.6739 0.3020 0.3020 k = 0.0000-0.2743 0.1681 ( 22914 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2700 -5.2700 -0.9117 -0.9117 -0.7586 -0.7586 -0.6736 -0.6736 0.2589 0.2589 k = 0.0000-0.2494 0.1528 ( 22915 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2702 -5.2702 -0.9050 -0.9050 -0.7509 -0.7509 -0.6732 -0.6732 0.2165 0.2165 k = 0.0000-0.2245 0.1375 ( 22913 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2703 -5.2703 -0.8985 -0.8985 -0.7425 -0.7425 -0.6726 -0.6726 0.1754 0.1754 k = 0.0000-0.1995 0.1223 ( 22926 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2705 -5.2705 -0.8922 -0.8922 -0.7336 -0.7336 -0.6716 -0.6716 0.1363 0.1363 k = 0.0000-0.1746 0.1070 ( 22926 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2707 -5.2707 -0.8865 -0.8865 -0.7246 -0.7246 -0.6704 -0.6704 0.0996 0.0996 k = 0.0000-0.1496 0.0917 ( 22929 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2708 -5.2708 -0.8813 -0.8813 -0.7159 -0.7159 -0.6687 -0.6687 0.0660 0.0660 k = 0.0000-0.1247 0.0764 ( 22930 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2710 -5.2710 -0.8769 -0.8769 -0.7079 -0.7079 -0.6664 -0.6664 0.0360 0.0360 k = 0.0000-0.0998 0.0611 ( 22929 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2711 -5.2711 -0.8732 -0.8732 -0.7013 -0.7013 -0.6635 -0.6635 0.0103 0.0103 k = 0.0000-0.0748 0.0458 ( 22900 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2712 -5.2712 -0.8702 -0.8702 -0.6964 -0.6964 -0.6603 -0.6603 -0.0105 -0.0105 k = 0.0000-0.0499 0.0306 ( 22892 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2712 -5.2712 -0.8682 -0.8682 -0.6931 -0.6931 -0.6572 -0.6572 -0.0260 -0.0260 k = 0.0000-0.0249 0.0153 ( 22888 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2713 -5.2713 -0.8669 -0.8669 -0.6913 -0.6913 -0.6550 -0.6550 -0.0354 -0.0354 k = 0.0000 0.0000 0.0000 ( 22891 PWs) bands (ev): -11.7268 -11.7268 -11.7268 -11.7268 -11.0314 -11.0314 -11.0313 -11.0313 -11.0312 -11.0312 -5.2713 -5.2713 -0.8665 -0.8665 -0.6908 -0.6908 -0.6542 -0.6542 -0.0386 -0.0386 Writing output data file Cd.save init_run : 1.79s CPU 2.18s WALL ( 1 calls) electrons : 174.09s CPU 175.24s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.27s CPU 0.35s WALL ( 1 calls) Called by electrons: c_bands : 174.09s CPU 175.24s WALL ( 1 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 1 calls) v_h : 0.00s CPU 0.01s WALL ( 1 calls) v_xc : 0.06s CPU 0.07s WALL ( 1 calls) newd : 0.30s CPU 0.51s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 148 calls) cegterg : 161.82s CPU 162.68s WALL ( 292 calls) Called by sum_band: Called by *egterg: h_psi : 124.24s CPU 125.18s WALL ( 4234 calls) s_psi : 0.53s CPU 0.51s WALL ( 4234 calls) g_psi : 0.12s CPU 0.12s WALL ( 3794 calls) cdiaghg : 34.71s CPU 35.05s WALL ( 3942 calls) cegterg:over : 5.47s CPU 5.24s WALL ( 3794 calls) cegterg:upda : 3.75s CPU 3.64s WALL ( 3794 calls) cegterg:last : 1.14s CPU 1.16s WALL ( 588 calls) cdiaghg:chol : 1.42s CPU 1.45s WALL ( 3942 calls) cdiaghg:inve : 0.44s CPU 0.49s WALL ( 3942 calls) cdiaghg:para : 6.88s CPU 7.03s WALL ( 7884 calls) Called by h_psi: h_psi:vloc : 122.06s CPU 122.94s WALL ( 4234 calls) h_psi:vnl : 2.10s CPU 2.15s WALL ( 4234 calls) add_vuspsi : 0.80s CPU 0.76s WALL ( 4234 calls) General routines calbec : 1.28s CPU 1.37s WALL ( 4234 calls) fft : 0.08s CPU 0.11s WALL ( 19 calls) ffts : 0.01s CPU 0.00s WALL ( 4 calls) fftw : 112.04s CPU 112.70s WALL ( 150696 calls) interpolate : 0.02s CPU 0.03s WALL ( 4 calls) davcio : 0.08s CPU 0.12s WALL ( 296 calls) Parallel routines fft_scatter : 87.09s CPU 87.25s WALL ( 150719 calls) PWSCF : 3m 8.60s CPU 3m15.99s WALL This run was terminated on: 6: 7:42 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=