Program PWSCF v.5.4.0 starts on 21Mar2017 at 22:37:17 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 28 8 2201 1188 174 Max 44 29 9 2205 1211 180 Sum 3105 2069 577 158657 86275 12829 bravais-lattice index = 14 lattice parameter (alat) = 11.5746 a.u. unit-cell volume = 2048.7382 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 276.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.574572 celldm(2)= 1.051918 celldm(3)= 1.256000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.051918 0.000000 ) a(3) = ( 0.000000 0.000000 1.256000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.950644 -0.000000 ) b(3) = ( 0.000000 0.000000 0.796178 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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 Cl 7.00 35.45300 Cl( 1.00) Zn 12.00 65.40900 Zn( 1.00) 4 Sym. Ops. (no inversion) found ( 3 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5259592 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6280000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5259592 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6280000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2653928), wk = 0.0416667 k( 3) = ( 0.0000000 0.2376610 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2376610 0.2653928), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4753221 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4753221 0.2653928), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2653928), wk = 0.0833333 k( 9) = ( 0.2500000 0.2376610 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2376610 0.2653928), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4753221 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4753221 0.2653928), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2653928), wk = 0.0416667 k( 15) = ( -0.5000000 0.2376610 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2376610 0.2653928), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4753221 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4753221 0.2653928), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 158657 G-vectors FFT dimensions: ( 64, 72, 80) Smooth grid: 86275 G-vectors FFT dimensions: ( 50, 54, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 318, 124) NL pseudopotentials 0.99 Mb ( 159, 408) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2203) G-vector shells 0.01 Mb ( 1123) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.41 Mb ( 318, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.54 Mb ( 408, 2, 124) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 103.98627, renormalised to 104.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 3.1 total cpu time spent up to now is 40.8 secs total energy = -871.04368541 Ry Harris-Foulkes estimate = -871.20318565 Ry estimated scf accuracy < 0.28465382 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 2.9 total cpu time spent up to now is 57.3 secs total energy = -871.10871030 Ry Harris-Foulkes estimate = -871.14648038 Ry estimated scf accuracy < 0.06783180 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-05, avg # of iterations = 3.4 total cpu time spent up to now is 74.8 secs total energy = -871.12390296 Ry Harris-Foulkes estimate = -871.12509705 Ry estimated scf accuracy < 0.00340894 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-06, avg # of iterations = 6.0 total cpu time spent up to now is 97.0 secs total energy = -871.12448986 Ry Harris-Foulkes estimate = -871.12543700 Ry estimated scf accuracy < 0.00190398 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 2.0 total cpu time spent up to now is 111.9 secs total energy = -871.12492144 Ry Harris-Foulkes estimate = -871.12492266 Ry estimated scf accuracy < 0.00001679 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 3.1 total cpu time spent up to now is 128.8 secs total energy = -871.12492681 Ry Harris-Foulkes estimate = -871.12492659 Ry estimated scf accuracy < 0.00000055 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-10, avg # of iterations = 2.8 total cpu time spent up to now is 146.8 secs total energy = -871.12492701 Ry Harris-Foulkes estimate = -871.12492701 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.37E-11, avg # of iterations = 2.1 total cpu time spent up to now is 162.3 secs total energy = -871.12492704 Ry Harris-Foulkes estimate = -871.12492704 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-12, avg # of iterations = 2.0 total cpu time spent up to now is 176.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10797 PWs) bands (ev): -12.4388 -12.4388 -12.0177 -12.0177 -12.0072 -12.0072 -11.8873 -11.8873 -11.8698 -11.8698 -11.7819 -11.7819 -11.7801 -11.7801 -11.7690 -11.7690 -3.8051 -3.8051 -3.7746 -3.7746 -3.7603 -3.7603 -3.7412 -3.7412 -3.6093 -3.6093 -3.5950 -3.5950 -3.5352 -3.5352 -3.4555 -3.4555 -3.4324 -3.4324 -3.4126 -3.4126 -3.3526 -3.3526 -3.3302 -3.3302 -3.2526 -3.2526 -3.2400 -3.2400 -3.2171 -3.2171 -3.1405 -3.1405 -3.0967 -3.0967 -3.0913 -3.0913 -3.0668 -3.0668 -3.0503 -3.0503 -2.7349 -2.7349 -2.3736 -2.3736 -1.9575 -1.9575 -1.2871 -1.2871 -1.1079 -1.1079 -0.9589 -0.9589 -0.9305 -0.9305 -0.7328 -0.7328 -0.4664 -0.4664 -0.3205 -0.3205 -0.0860 -0.0860 0.2134 0.2134 0.3489 0.3489 0.3611 0.3611 0.5348 0.5348 0.5470 0.5470 0.5766 0.5766 0.6999 0.6999 1.0369 1.0369 1.0485 1.0485 1.0856 1.0856 1.3258 1.3258 1.4222 1.4222 1.4591 1.4591 5.2906 5.2906 6.5575 6.5575 6.9102 6.9102 7.3402 7.3402 8.8246 8.8246 9.0019 9.0019 9.0959 9.0959 9.6340 9.6340 9.8246 9.8246 9.8938 9.8938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2654 ( 10794 PWs) bands (ev): -12.3691 -12.3690 -12.1957 -12.1955 -11.9012 -11.9008 -11.8676 -11.8674 -11.8199 -11.8193 -11.8176 -11.8172 -11.8103 -11.8099 -11.7771 -11.7767 -3.8034 -3.7937 -3.7898 -3.7780 -3.7708 -3.7622 -3.7592 -3.7469 -3.6242 -3.6040 -3.5940 -3.5685 -3.5288 -3.4995 -3.4849 -3.4607 -3.4330 -3.4244 -3.4158 -3.4019 -3.3510 -3.3405 -3.3375 -3.3244 -3.2596 -3.2542 -3.2520 -3.2484 -3.2007 -3.1839 -3.1514 -3.1395 -3.1306 -3.1180 -3.1071 -3.0941 -3.0753 -3.0581 -3.0515 -3.0426 -2.5857 -2.5632 -2.4103 -2.3968 -1.8412 -1.8366 -1.5664 -1.5550 -1.1383 -1.1319 -1.0310 -1.0195 -0.6176 -0.6130 -0.6035 -0.5934 -0.4442 -0.4052 -0.2032 -0.2023 -0.0727 -0.0443 -0.0103 0.0121 0.1938 0.2014 0.4007 0.4227 0.4843 0.4954 0.5153 0.5191 0.7091 0.7215 0.7487 0.7653 0.8002 0.8158 1.0067 1.0159 1.0567 1.0621 1.1061 1.1070 1.3166 1.3221 1.3657 1.3800 5.7931 5.7954 6.4589 6.4691 7.2896 7.3038 7.5623 7.5721 8.5709 8.5750 8.7573 8.7589 9.2213 9.2387 9.5255 9.5348 9.8228 9.8368 10.2310 10.2429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2377-0.0000 ( 10792 PWs) bands (ev): -12.3784 -12.3783 -12.0658 -12.0654 -11.9875 -11.9873 -11.9204 -11.9202 -11.8707 -11.8699 -11.7837 -11.7835 -11.7822 -11.7822 -11.7730 -11.7714 -3.8117 -3.7929 -3.7806 -3.7741 -3.7594 -3.7551 -3.7394 -3.7051 -3.6712 -3.6567 -3.6164 -3.5567 -3.5380 -3.5211 -3.4825 -3.4755 -3.4472 -3.4338 -3.4255 -3.3892 -3.3609 -3.3505 -3.3409 -3.3400 -3.2997 -3.2862 -3.2767 -3.2525 -3.2089 -3.1904 -3.1817 -3.1576 -3.1494 -3.1293 -3.1086 -3.0845 -3.0778 -3.0530 -3.0484 -3.0297 -2.5843 -2.5672 -2.3626 -2.3471 -1.8866 -1.8857 -1.5645 -1.5574 -1.0497 -1.0358 -0.9612 -0.9600 -0.9213 -0.9036 -0.5967 -0.5781 -0.3323 -0.3240 -0.2977 -0.2948 -0.0083 -0.0079 0.1432 0.1547 0.1770 0.1950 0.4744 0.4966 0.5294 0.5446 0.5899 0.5963 0.7590 0.7608 0.8197 0.8275 0.9559 0.9713 1.0254 1.0332 1.0626 1.0669 1.0981 1.1056 1.2990 1.3018 1.3684 1.3773 5.6751 5.6768 6.7407 6.7442 6.7486 6.7579 7.2643 7.2685 8.6145 8.6315 8.7575 8.7705 9.2019 9.2123 9.4042 9.4134 9.4689 9.4796 9.9231 9.9471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2377 0.2654 ( 10810 PWs) bands (ev): -12.3152 -12.3151 -12.1653 -12.1651 -11.9660 -11.9653 -11.9101 -11.9093 -11.8543 -11.8528 -11.8069 -11.8052 -11.7807 -11.7794 -11.7713 -11.7696 -3.8062 -3.7952 -3.7864 -3.7785 -3.7661 -3.7556 -3.7447 -3.7260 -3.6587 -3.6355 -3.6170 -3.5759 -3.5391 -3.5175 -3.4985 -3.4574 -3.4433 -3.4381 -3.4153 -3.3977 -3.3529 -3.3482 -3.3399 -3.3300 -3.3008 -3.2917 -3.2827 -3.2732 -3.2211 -3.2128 -3.1788 -3.1428 -3.1377 -3.1238 -3.1017 -3.0833 -3.0736 -3.0527 -3.0460 -3.0389 -2.4643 -2.4573 -2.3661 -2.3511 -1.7694 -1.7618 -1.5931 -1.5812 -1.1316 -1.1200 -0.9135 -0.9062 -0.7314 -0.7178 -0.5661 -0.5480 -0.5049 -0.4911 -0.2561 -0.2304 -0.0349 -0.0201 0.1813 0.2015 0.2537 0.2694 0.2886 0.2986 0.4290 0.4464 0.5324 0.5414 0.7329 0.7467 0.7665 0.7952 0.8243 0.8379 0.8775 0.9060 1.0644 1.0843 1.1471 1.1557 1.2705 1.2750 1.3203 1.3326 6.0525 6.0554 6.5487 6.5569 7.2103 7.2214 7.4295 7.4379 8.5598 8.5716 8.6580 8.6688 9.2275 9.2366 9.5417 9.5435 9.8738 9.8850 10.0247 10.0362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4753 0.0000 ( 10822 PWs) bands (ev): -12.2245 -12.2245 -12.2242 -12.2242 -11.9552 -11.9552 -11.9552 -11.9552 -11.8204 -11.8204 -11.8187 -11.8187 -11.7850 -11.7850 -11.7850 -11.7850 -3.7995 -3.7995 -3.7827 -3.7827 -3.7416 -3.7416 -3.7233 -3.7233 -3.6784 -3.6784 -3.6218 -3.6218 -3.5197 -3.5197 -3.4950 -3.4950 -3.4240 -3.4240 -3.4152 -3.4152 -3.3616 -3.3616 -3.3610 -3.3610 -3.3355 -3.3355 -3.2922 -3.2922 -3.2088 -3.2088 -3.1734 -3.1734 -3.1284 -3.1284 -3.1076 -3.1076 -3.0608 -3.0608 -3.0320 -3.0320 -2.4062 -2.4062 -2.3835 -2.3835 -1.7836 -1.7836 -1.7817 -1.7817 -1.0018 -1.0018 -0.9984 -0.9984 -0.6950 -0.6950 -0.6845 -0.6845 -0.0889 -0.0889 -0.0801 -0.0801 0.0049 0.0049 0.0199 0.0199 0.2424 0.2424 0.2458 0.2458 0.5357 0.5357 0.5552 0.5552 0.7415 0.7415 0.7514 0.7514 0.9984 0.9984 1.0216 1.0216 1.1724 1.1724 1.1751 1.1751 1.2232 1.2232 1.2318 1.2318 6.3079 6.3079 6.3122 6.3122 7.0164 7.0164 7.0252 7.0252 8.4483 8.4483 8.4686 8.4686 9.1865 9.1865 9.1947 9.1947 9.5540 9.5540 9.5658 9.5658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4753 0.2654 ( 10818 PWs) bands (ev): -12.1879 -12.1879 -12.1876 -12.1876 -12.0089 -12.0089 -12.0086 -12.0086 -11.8070 -11.8070 -11.8053 -11.8053 -11.7852 -11.7852 -11.7838 -11.7838 -3.7982 -3.7982 -3.7888 -3.7888 -3.7359 -3.7359 -3.7128 -3.7128 -3.6891 -3.6891 -3.6458 -3.6458 -3.5201 -3.5201 -3.4969 -3.4969 -3.4261 -3.4261 -3.4202 -3.4202 -3.3574 -3.3574 -3.3447 -3.3447 -3.3307 -3.3307 -3.3101 -3.3101 -3.2017 -3.2017 -3.1778 -3.1778 -3.1218 -3.1218 -3.1018 -3.1018 -3.0550 -3.0550 -3.0426 -3.0426 -2.3459 -2.3459 -2.3334 -2.3334 -1.6754 -1.6754 -1.6721 -1.6721 -0.9597 -0.9597 -0.9576 -0.9576 -0.7351 -0.7351 -0.7206 -0.7206 -0.1519 -0.1519 -0.1361 -0.1361 -0.1055 -0.1055 -0.0864 -0.0864 0.2187 0.2187 0.2383 0.2383 0.4996 0.4996 0.5176 0.5176 0.8372 0.8372 0.8561 0.8561 0.9306 0.9306 0.9577 0.9577 1.0912 1.0912 1.1061 1.1061 1.1597 1.1597 1.1702 1.1702 6.5296 6.5296 6.5328 6.5328 7.1729 7.1729 7.1785 7.1785 8.5698 8.5698 8.5845 8.5845 9.3487 9.3487 9.3535 9.3535 9.8478 9.8479 9.8493 9.8494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 10793 PWs) bands (ev): -12.3715 -12.3715 -12.0449 -12.0449 -11.9812 -11.9812 -11.9015 -11.9015 -11.8550 -11.8550 -11.8128 -11.8128 -11.8046 -11.8046 -11.7843 -11.7843 -3.8103 -3.8103 -3.7839 -3.7839 -3.7599 -3.7599 -3.7365 -3.7365 -3.6561 -3.6561 -3.6322 -3.6322 -3.5336 -3.5336 -3.4714 -3.4714 -3.4571 -3.4571 -3.4339 -3.4339 -3.3702 -3.3702 -3.3501 -3.3501 -3.2739 -3.2739 -3.2569 -3.2569 -3.2302 -3.2302 -3.1630 -3.1630 -3.1444 -3.1444 -3.1063 -3.1063 -3.0763 -3.0763 -3.0635 -3.0635 -2.7200 -2.7200 -2.2076 -2.2076 -2.1059 -2.1059 -1.5577 -1.5577 -0.8488 -0.8488 -0.8077 -0.8077 -0.7951 -0.7951 -0.3616 -0.3616 -0.3424 -0.3424 -0.3063 -0.3063 -0.0494 -0.0494 0.0273 0.0273 0.3349 0.3349 0.4105 0.4105 0.5493 0.5493 0.5871 0.5871 0.6295 0.6295 0.8834 0.8834 0.9639 0.9639 1.0024 1.0024 1.1003 1.1003 1.1386 1.1386 1.2976 1.2976 1.3903 1.3903 5.7756 5.7756 6.5873 6.5873 6.8238 6.8238 7.3433 7.3433 8.9089 8.9089 8.9323 8.9323 9.1555 9.1555 9.1979 9.1979 9.4505 9.4505 9.6210 9.6210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2654 ( 10792 PWs) bands (ev): -12.3073 -12.3073 -12.1531 -12.1531 -11.9538 -11.9529 -11.8705 -11.8692 -11.8626 -11.8621 -11.8157 -11.8143 -11.8134 -11.8133 -11.7875 -11.7873 -3.8109 -3.8030 -3.7933 -3.7807 -3.7669 -3.7644 -3.7548 -3.7460 -3.6502 -3.6331 -3.6331 -3.6081 -3.5617 -3.5401 -3.5005 -3.4985 -3.4468 -3.4366 -3.4187 -3.4100 -3.3955 -3.3586 -3.3484 -3.3282 -3.2961 -3.2723 -3.2559 -3.2453 -3.2239 -3.2208 -3.1895 -3.1706 -3.1497 -3.1395 -3.1219 -3.1165 -3.0776 -3.0750 -3.0585 -3.0552 -2.5713 -2.5684 -2.3501 -2.3501 -1.8765 -1.8725 -1.6237 -1.6193 -0.9545 -0.9535 -0.8611 -0.8549 -0.5139 -0.5129 -0.4404 -0.4279 -0.3230 -0.2970 -0.2935 -0.2806 0.0339 0.0397 0.1258 0.1392 0.1876 0.1908 0.2536 0.2627 0.5131 0.5338 0.6004 0.6041 0.7366 0.7443 0.7523 0.7537 0.8467 0.8601 0.9099 0.9176 1.0450 1.0478 1.0950 1.0953 1.2056 1.2094 1.2852 1.2956 6.1580 6.1607 6.5830 6.5915 7.2312 7.2410 7.5436 7.5516 8.7513 8.7528 8.7647 8.7672 9.1391 9.1424 9.3171 9.3191 9.6198 9.6278 9.9532 9.9625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2377-0.0000 ( 10789 PWs) bands (ev): -12.3143 -12.3143 -12.0239 -12.0236 -12.0115 -12.0111 -11.9022 -11.9019 -11.8945 -11.8940 -11.8168 -11.8160 -11.8057 -11.8057 -11.7969 -11.7959 -3.8144 -3.8004 -3.7895 -3.7804 -3.7574 -3.7545 -3.7429 -3.7153 -3.6859 -3.6750 -3.6384 -3.6111 -3.5624 -3.5565 -3.5180 -3.5041 -3.4518 -3.4473 -3.4311 -3.3957 -3.3804 -3.3789 -3.3580 -3.3452 -3.3086 -3.3037 -3.2772 -3.2614 -3.2252 -3.2193 -3.2159 -3.1948 -3.1546 -3.1494 -3.1365 -3.1067 -3.0971 -3.0889 -3.0818 -3.0653 -2.5551 -2.5385 -2.1664 -2.1488 -2.1034 -2.1017 -1.7447 -1.7345 -0.8331 -0.8315 -0.8042 -0.8008 -0.6358 -0.6320 -0.4183 -0.3967 -0.3744 -0.3632 -0.1408 -0.1339 0.0659 0.0678 0.1835 0.1851 0.2237 0.2358 0.4621 0.4813 0.5310 0.5320 0.6269 0.6278 0.7784 0.7848 0.8441 0.8443 0.8554 0.8679 0.9527 0.9560 1.0204 1.0231 1.0854 1.0953 1.2095 1.2159 1.2662 1.2706 6.0593 6.0626 6.7200 6.7246 6.7491 6.7588 7.2578 7.2635 8.5749 8.5896 8.6682 8.6705 9.0600 9.0727 9.1618 9.1707 9.2876 9.2971 9.4442 9.4513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2377 0.2654 ( 10801 PWs) bands (ev): -12.2563 -12.2563 -12.1220 -12.1219 -11.9546 -11.9541 -11.9147 -11.9140 -11.8814 -11.8805 -11.8510 -11.8498 -11.7984 -11.7972 -11.7949 -11.7938 -3.8093 -3.7993 -3.7938 -3.7845 -3.7655 -3.7552 -3.7467 -3.7312 -3.6747 -3.6561 -3.6347 -3.6088 -3.5798 -3.5607 -3.5331 -3.5047 -3.4527 -3.4437 -3.4332 -3.4124 -3.3901 -3.3754 -3.3466 -3.3341 -3.3119 -3.3029 -3.2854 -3.2588 -3.2517 -3.2300 -3.2006 -3.1916 -3.1619 -3.1436 -3.1230 -3.1106 -3.0963 -3.0863 -3.0659 -3.0541 -2.4600 -2.4356 -2.2693 -2.2522 -1.9051 -1.8942 -1.6938 -1.6764 -0.8887 -0.8804 -0.7322 -0.7290 -0.5386 -0.5296 -0.4599 -0.4443 -0.3009 -0.2861 -0.1742 -0.1646 0.0187 0.0356 0.1576 0.1693 0.1849 0.1982 0.2944 0.3036 0.4371 0.4513 0.4706 0.4794 0.6979 0.7159 0.7736 0.7901 0.8648 0.8818 0.9347 0.9510 1.0209 1.0437 1.0941 1.1005 1.1788 1.1876 1.2420 1.2512 6.3474 6.3517 6.6465 6.6539 7.1776 7.1853 7.4191 7.4277 8.4900 8.5014 8.7827 8.7924 9.0519 9.0619 9.2760 9.2860 9.5236 9.5356 9.6235 9.6342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4753 0.0000 ( 10798 PWs) bands (ev): -12.1700 -12.1699 -12.1699 -12.1698 -11.9467 -11.9465 -11.9463 -11.9462 -11.8647 -11.8639 -11.8632 -11.8629 -11.8064 -11.8062 -11.8061 -11.8061 -3.8056 -3.7968 -3.7946 -3.7807 -3.7617 -3.7438 -3.7398 -3.7162 -3.6905 -3.6676 -3.6620 -3.6128 -3.5977 -3.5827 -3.5534 -3.5252 -3.4387 -3.4225 -3.4095 -3.3984 -3.3949 -3.3736 -3.3625 -3.3605 -3.3328 -3.3246 -3.3231 -3.3221 -3.2426 -3.2254 -3.2072 -3.1887 -3.1601 -3.1443 -3.1197 -3.1072 -3.1039 -3.0961 -3.0916 -3.0710 -2.3319 -2.3190 -2.3042 -2.3014 -1.9572 -1.9499 -1.9476 -1.9421 -0.7638 -0.7580 -0.7558 -0.7501 -0.4900 -0.4890 -0.4824 -0.4776 -0.0846 -0.0646 -0.0579 -0.0560 0.1036 0.1067 0.1112 0.1230 0.2222 0.2248 0.2274 0.2383 0.5798 0.5872 0.5960 0.6017 0.7536 0.7556 0.7615 0.7676 0.9299 0.9315 0.9538 0.9579 1.0700 1.0758 1.0945 1.1202 1.1307 1.1448 1.1672 1.1783 6.4676 6.4701 6.4763 6.4772 6.9919 6.9960 7.0017 7.0035 8.3790 8.4008 8.4023 8.4066 8.8741 8.8855 8.8991 8.8994 9.5425 9.5460 9.5481 9.5611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4753 0.2654 ( 10804 PWs) bands (ev): -12.1367 -12.1366 -12.1362 -12.1362 -11.9854 -11.9854 -11.9845 -11.9843 -11.8548 -11.8547 -11.8534 -11.8530 -11.8147 -11.8146 -11.8138 -11.8137 -3.8031 -3.7959 -3.7935 -3.7889 -3.7554 -3.7421 -3.7290 -3.7176 -3.6937 -3.6937 -3.6700 -3.6280 -3.5896 -3.5609 -3.5502 -3.5360 -3.4562 -3.4460 -3.4360 -3.4260 -3.3944 -3.3783 -3.3562 -3.3543 -3.3299 -3.3211 -3.2979 -3.2861 -3.2535 -3.2505 -3.1934 -3.1856 -3.1567 -3.1457 -3.1171 -3.1161 -3.0956 -3.0929 -3.0746 -3.0724 -2.3500 -2.3463 -2.1588 -2.1561 -1.9655 -1.9606 -1.7344 -1.7311 -0.7619 -0.7568 -0.6372 -0.6348 -0.6239 -0.6158 -0.3633 -0.3573 -0.1594 -0.1552 -0.0987 -0.0946 -0.0245 -0.0223 -0.0159 -0.0051 0.2253 0.2291 0.2668 0.2670 0.4313 0.4342 0.4636 0.4659 0.7481 0.7572 0.8121 0.8170 0.8683 0.8841 0.9727 0.9799 1.0081 1.0197 1.0515 1.0540 1.1226 1.1334 1.1630 1.1697 6.6448 6.6460 6.7242 6.7243 7.1004 7.1009 7.2148 7.2174 8.3965 8.4113 8.7424 8.7495 8.9356 8.9424 9.0469 9.0511 9.6273 9.6442 9.6485 9.6557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 10836 PWs) bands (ev): -12.2049 -12.2049 -12.2049 -12.2049 -11.8952 -11.8952 -11.8952 -11.8952 -11.8604 -11.8604 -11.8604 -11.8604 -11.8195 -11.8195 -11.8195 -11.8195 -3.8061 -3.8061 -3.8061 -3.8061 -3.7368 -3.7368 -3.7368 -3.7368 -3.7033 -3.7033 -3.7033 -3.7033 -3.5186 -3.5186 -3.5186 -3.5186 -3.4672 -3.4672 -3.4672 -3.4672 -3.3573 -3.3573 -3.3573 -3.3573 -3.2968 -3.2968 -3.2968 -3.2968 -3.2119 -3.2119 -3.2119 -3.2119 -3.1394 -3.1394 -3.1394 -3.1394 -3.0702 -3.0702 -3.0702 -3.0702 -2.5450 -2.5450 -2.5450 -2.5450 -1.7999 -1.7999 -1.7999 -1.7999 -0.7182 -0.7182 -0.7182 -0.7182 -0.4003 -0.4003 -0.4003 -0.4003 -0.0708 -0.0708 -0.0708 -0.0708 -0.0144 -0.0144 -0.0144 -0.0144 0.2620 0.2620 0.2620 0.2620 0.4422 0.4422 0.4422 0.4422 0.8456 0.8456 0.8456 0.8456 0.9291 0.9291 0.9291 0.9291 1.1762 1.1762 1.1762 1.1762 1.2525 1.2525 1.2525 1.2525 6.4690 6.4690 6.4690 6.4690 7.0510 7.0510 7.0510 7.0510 8.7144 8.7144 8.7144 8.7144 8.8154 8.8154 8.8154 8.8154 9.4579 9.4579 9.4579 9.4579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2654 ( 10754 PWs) bands (ev): -12.1646 -12.1646 -12.1643 -12.1643 -11.9817 -11.9817 -11.9812 -11.9812 -11.8322 -11.8322 -11.8313 -11.8313 -11.8058 -11.8058 -11.8049 -11.8049 -3.8085 -3.8085 -3.8010 -3.8010 -3.7528 -3.7528 -3.7410 -3.7410 -3.6994 -3.6994 -3.6831 -3.6831 -3.5613 -3.5613 -3.5458 -3.5458 -3.4520 -3.4520 -3.4286 -3.4286 -3.3766 -3.3766 -3.3334 -3.3334 -3.2954 -3.2954 -3.2771 -3.2771 -3.2276 -3.2276 -3.2190 -3.2190 -3.1598 -3.1598 -3.1168 -3.1168 -3.0873 -3.0873 -3.0533 -3.0533 -2.4982 -2.4982 -2.4880 -2.4880 -1.7418 -1.7418 -1.7356 -1.7356 -0.6354 -0.6354 -0.6051 -0.6051 -0.5640 -0.5640 -0.5344 -0.5344 -0.0920 -0.0920 -0.0799 -0.0799 0.0254 0.0254 0.0422 0.0422 0.2455 0.2455 0.2605 0.2605 0.4674 0.4674 0.4888 0.4888 0.7650 0.7650 0.7834 0.7834 0.9018 0.9018 0.9218 0.9218 1.0671 1.0671 1.0849 1.0849 1.1392 1.1392 1.1598 1.1598 6.7192 6.7192 6.7224 6.7224 7.2874 7.2874 7.2897 7.2897 8.6194 8.6194 8.6325 8.6325 8.9797 8.9797 8.9925 8.9925 9.6929 9.6929 9.6992 9.6992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2377 0.0000 ( 10786 PWs) bands (ev): -12.1569 -12.1569 -12.1566 -12.1566 -11.9262 -11.9262 -11.9259 -11.9259 -11.8593 -11.8593 -11.8591 -11.8591 -11.8425 -11.8425 -11.8417 -11.8417 -3.8067 -3.8067 -3.7974 -3.7974 -3.7515 -3.7515 -3.7459 -3.7459 -3.6963 -3.6963 -3.6847 -3.6847 -3.5758 -3.5758 -3.5624 -3.5624 -3.4472 -3.4472 -3.4312 -3.4312 -3.3697 -3.3697 -3.3661 -3.3661 -3.3063 -3.3063 -3.2852 -3.2852 -3.2459 -3.2459 -3.2378 -3.2378 -3.1579 -3.1579 -3.1425 -3.1425 -3.0983 -3.0983 -3.0891 -3.0891 -2.3996 -2.3996 -2.3899 -2.3899 -1.9439 -1.9439 -1.9281 -1.9281 -0.6627 -0.6627 -0.6580 -0.6580 -0.4246 -0.4246 -0.4129 -0.4129 0.0550 0.0550 0.0580 0.0580 0.1454 0.1454 0.1468 0.1468 0.3265 0.3265 0.3309 0.3309 0.4517 0.4517 0.4557 0.4557 0.8166 0.8166 0.8223 0.8223 0.8889 0.8889 0.8956 0.8956 1.0454 1.0454 1.0604 1.0604 1.1290 1.1290 1.1320 1.1320 6.6512 6.6512 6.6596 6.6596 6.9904 6.9904 6.9987 6.9987 8.5411 8.5411 8.5541 8.5541 8.7047 8.7047 8.7184 8.7184 9.0834 9.0834 9.0946 9.0946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2377 0.2654 ( 10770 PWs) bands (ev): -12.1208 -12.1208 -12.1204 -12.1204 -11.9686 -11.9686 -11.9682 -11.9682 -11.8689 -11.8689 -11.8678 -11.8678 -11.8308 -11.8308 -11.8294 -11.8294 -3.8042 -3.8042 -3.7953 -3.7953 -3.7642 -3.7642 -3.7402 -3.7402 -3.7008 -3.7008 -3.6676 -3.6676 -3.6124 -3.6124 -3.5497 -3.5497 -3.4674 -3.4674 -3.4219 -3.4219 -3.3977 -3.3977 -3.3479 -3.3479 -3.3042 -3.3042 -3.2839 -3.2839 -3.2480 -3.2480 -3.2261 -3.2261 -3.1708 -3.1708 -3.1287 -3.1287 -3.1058 -3.1058 -3.0693 -3.0693 -2.3724 -2.3724 -2.3431 -2.3431 -1.8464 -1.8464 -1.8250 -1.8250 -0.6302 -0.6302 -0.6130 -0.6130 -0.3762 -0.3762 -0.3540 -0.3540 -0.0886 -0.0886 -0.0705 -0.0705 0.1027 0.1027 0.1170 0.1170 0.2995 0.2995 0.3256 0.3256 0.3921 0.3921 0.4069 0.4069 0.7150 0.7150 0.7403 0.7403 0.8643 0.8643 0.8807 0.8807 1.0243 1.0243 1.0365 1.0365 1.1173 1.1173 1.1285 1.1285 6.8196 6.8196 6.8277 6.8277 7.2288 7.2288 7.2370 7.2370 8.4459 8.4459 8.4609 8.4609 8.9933 8.9933 9.0103 9.0103 9.1703 9.1703 9.1858 9.1858 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4753 0.0000 ( 10780 PWs) bands (ev): -12.0388 -12.0388 -12.0386 -12.0386 -12.0385 -12.0385 -12.0383 -12.0383 -11.8560 -11.8560 -11.8557 -11.8557 -11.8555 -11.8555 -11.8553 -11.8553 -3.7966 -3.7966 -3.7867 -3.7867 -3.7721 -3.7721 -3.7584 -3.7584 -3.6769 -3.6769 -3.6685 -3.6685 -3.6282 -3.6282 -3.6065 -3.6065 -3.4177 -3.4177 -3.4041 -3.4041 -3.3927 -3.3927 -3.3793 -3.3793 -3.2988 -3.2988 -3.2932 -3.2932 -3.2827 -3.2827 -3.2807 -3.2807 -3.1432 -3.1432 -3.1262 -3.1262 -3.1139 -3.1139 -3.1102 -3.1102 -2.1811 -2.1811 -2.1690 -2.1690 -2.1605 -2.1605 -2.1579 -2.1579 -0.4652 -0.4652 -0.4634 -0.4634 -0.4596 -0.4596 -0.4579 -0.4579 0.1349 0.1349 0.1472 0.1472 0.1502 0.1502 0.1557 0.1557 0.4443 0.4443 0.4480 0.4480 0.4541 0.4541 0.4584 0.4584 0.7784 0.7784 0.7909 0.7909 0.8030 0.8030 0.8031 0.8031 1.0119 1.0119 1.0222 1.0222 1.0263 1.0263 1.0364 1.0364 6.8471 6.8471 6.8511 6.8511 6.8607 6.8607 6.8637 6.8637 8.4553 8.4553 8.4560 8.4560 8.4643 8.4643 8.4794 8.4794 9.2658 9.2660 9.2737 9.2744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4753 0.2654 ( 10804 PWs) bands (ev): -12.0179 -12.0179 -12.0179 -12.0179 -12.0166 -12.0166 -12.0163 -12.0163 -11.8798 -11.8798 -11.8795 -11.8795 -11.8780 -11.8780 -11.8779 -11.8779 -3.7933 -3.7933 -3.7788 -3.7788 -3.7765 -3.7765 -3.7627 -3.7627 -3.6916 -3.6916 -3.6608 -3.6608 -3.6289 -3.6289 -3.6011 -3.6011 -3.4540 -3.4540 -3.4462 -3.4462 -3.3962 -3.3962 -3.3716 -3.3716 -3.3076 -3.3076 -3.2957 -3.2957 -3.2544 -3.2544 -3.2441 -3.2441 -3.1472 -3.1472 -3.1415 -3.1415 -3.1030 -3.1030 -3.1030 -3.1030 -2.2096 -2.2096 -2.2050 -2.2050 -1.9613 -1.9613 -1.9583 -1.9583 -0.5644 -0.5644 -0.5627 -0.5627 -0.3138 -0.3138 -0.3122 -0.3122 0.0709 0.0709 0.0735 0.0735 0.1325 0.1325 0.1428 0.1428 0.3383 0.3383 0.3402 0.3402 0.4298 0.4298 0.4443 0.4443 0.5831 0.5831 0.5861 0.5861 0.8367 0.8367 0.8545 0.8545 0.9957 0.9957 1.0105 1.0105 1.0448 1.0448 1.0465 1.0465 7.0036 7.0036 7.0042 7.0042 7.1027 7.1027 7.1028 7.1028 8.4173 8.4173 8.4218 8.4218 8.6602 8.6602 8.6642 8.6642 9.3310 9.3310 9.3383 9.3383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5861 ev ! total energy = -871.12492704 Ry Harris-Foulkes estimate = -871.12492704 Ry estimated scf accuracy < 5.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -492.95890706 Ry hartree contribution = 325.29223182 Ry xc contribution = -275.60244926 Ry ewald contribution = -427.85580255 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file ZnCl2.save init_run : 10.64s CPU 5.69s WALL ( 1 calls) electrons : 244.40s CPU 168.03s WALL ( 1 calls) Called by init_run: wfcinit : 9.16s CPU 4.85s WALL ( 1 calls) potinit : 0.22s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 193.19s CPU 141.16s WALL ( 10 calls) sum_band : 44.58s CPU 23.42s WALL ( 10 calls) v_of_rho : 0.39s CPU 0.21s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.36s CPU 0.20s WALL ( 10 calls) newd : 6.18s CPU 3.19s WALL ( 10 calls) mix_rho : 0.34s CPU 0.17s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.22s WALL ( 378 calls) cegterg : 186.27s CPU 137.56s WALL ( 180 calls) Called by sum_band: sum_band:bec : 8.62s CPU 4.39s WALL ( 180 calls) addusdens : 1.24s CPU 0.80s WALL ( 10 calls) Called by *egterg: h_psi : 130.45s CPU 86.36s WALL ( 766 calls) s_psi : 11.62s CPU 8.25s WALL ( 766 calls) g_psi : 0.12s CPU 0.07s WALL ( 568 calls) cdiaghg : 36.82s CPU 34.69s WALL ( 730 calls) cegterg:over : 5.33s CPU 5.27s WALL ( 568 calls) cegterg:upda : 3.90s CPU 3.02s WALL ( 568 calls) cegterg:last : 1.07s CPU 1.07s WALL ( 180 calls) cdiaghg:chol : 1.19s CPU 1.22s WALL ( 730 calls) cdiaghg:inve : 0.98s CPU 0.91s WALL ( 730 calls) cdiaghg:para : 2.23s CPU 2.23s WALL ( 1460 calls) Called by h_psi: h_psi:vloc : 108.28s CPU 71.09s WALL ( 766 calls) h_psi:vnl : 22.00s CPU 15.14s WALL ( 766 calls) add_vuspsi : 12.16s CPU 8.25s WALL ( 766 calls) General routines calbec : 15.20s CPU 9.62s WALL ( 946 calls) fft : 1.15s CPU 0.59s WALL ( 304 calls) ffts : 0.13s CPU 0.07s WALL ( 80 calls) fftw : 132.21s CPU 83.18s WALL ( 294336 calls) interpolate : 0.31s CPU 0.17s WALL ( 80 calls) Parallel routines fft_scatter : 100.49s CPU 65.13s WALL ( 294720 calls) PWSCF : 4m25.81s CPU 3m 7.72s WALL This run was terminated on: 22:40:24 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=