Program PWSCF v.5.4.0 starts on 15Mar2017 at 12:19:29 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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 60 39 10 3518 1901 268 Max 61 40 11 3523 1928 277 Sum 4333 2877 787 253451 138067 19735 bravais-lattice index = 14 lattice parameter (alat) = 13.6744 a.u. unit-cell volume = 3274.9851 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 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)= 13.674435 celldm(2)= 1.053315 celldm(3)= 1.215970 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 1.053315 0.000000 ) a(3) = ( 0.000000 0.000000 1.215970 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.949383 -0.000000 ) b(3) = ( 0.000000 0.000000 0.822389 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 I 7.00 126.90450 I( 1.00) Zn 12.00 65.40900 Zn( 1.00) Ag 11.00 107.86820 Ag( 1.00) 2 Sym. Ops. (no inversion) found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inv. 180 deg rotation - cart. axis [0,0,1] 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_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2741296), wk = 0.0555556 k( 3) = ( 0.0000000 0.3164611 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3164611 0.2741296), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2741296), wk = 0.1111111 k( 7) = ( 0.2500000 0.3164611 -0.0000000), wk = 0.0555556 k( 8) = ( 0.2500000 0.3164611 0.2741296), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2741296), wk = 0.0555556 k( 11) = ( -0.5000000 0.3164611 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3164611 0.2741296), wk = 0.1111111 k( 13) = ( -0.2500000 0.3164611 -0.0000000), wk = 0.0555556 k( 14) = ( -0.2500000 0.3164611 -0.2741296), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( -0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 14) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.1111111 Dense grid: 253451 G-vectors FFT dimensions: ( 75, 80, 90) Smooth grid: 138067 G-vectors FFT dimensions: ( 60, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.11 Mb ( 492, 148) NL pseudopotentials 1.79 Mb ( 246, 476) Each V/rho on FFT grid 0.18 Mb ( 12000) Each G-vector array 0.03 Mb ( 3520) G-vector shells 0.01 Mb ( 1790) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.44 Mb ( 492, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 2.15 Mb ( 476, 2, 148) Arrays for rho mixing 1.46 Mb ( 12000, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 123.99094, renormalised to 124.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 11.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 6.6 total cpu time spent up to now is 40.9 secs total energy = -901.21858377 Ry Harris-Foulkes estimate = -901.30572141 Ry estimated scf accuracy < 0.14570168 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 2.8 total cpu time spent up to now is 54.8 secs total energy = -901.23492820 Ry Harris-Foulkes estimate = -901.31563405 Ry estimated scf accuracy < 0.15420193 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 2.3 total cpu time spent up to now is 67.8 secs total energy = -901.27283394 Ry Harris-Foulkes estimate = -901.27561799 Ry estimated scf accuracy < 0.00651780 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-06, avg # of iterations = 5.7 total cpu time spent up to now is 84.8 secs total energy = -901.27409162 Ry Harris-Foulkes estimate = -901.27506654 Ry estimated scf accuracy < 0.00200583 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 2.4 total cpu time spent up to now is 97.6 secs total energy = -901.27455815 Ry Harris-Foulkes estimate = -901.27462928 Ry estimated scf accuracy < 0.00015823 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 2.1 total cpu time spent up to now is 110.0 secs total energy = -901.27459822 Ry Harris-Foulkes estimate = -901.27460099 Ry estimated scf accuracy < 0.00000843 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-09, avg # of iterations = 2.1 total cpu time spent up to now is 123.0 secs total energy = -901.27460041 Ry Harris-Foulkes estimate = -901.27460078 Ry estimated scf accuracy < 0.00000097 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-10, avg # of iterations = 2.3 total cpu time spent up to now is 136.3 secs total energy = -901.27460071 Ry Harris-Foulkes estimate = -901.27460076 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 2.0 total cpu time spent up to now is 149.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17213 PWs) bands (ev): -8.7175 -8.7175 -8.4213 -8.4213 -8.3989 -8.3989 -8.2573 -8.2573 -8.1984 -8.1984 -8.1183 -8.1183 -8.0394 -8.0394 -7.9475 -7.9475 -2.7094 -2.7094 -2.7044 -2.7044 -2.6680 -2.6680 -2.6664 -2.6664 -2.4011 -2.4011 -2.3919 -2.3919 -2.3455 -2.3455 -2.3406 -2.3406 -2.3144 -2.3144 -2.3112 -2.3112 -0.8424 -0.8424 -0.7815 -0.7815 -0.2787 -0.2787 -0.1843 -0.1843 -0.1669 -0.1669 -0.1042 -0.1042 -0.0425 -0.0425 -0.0131 -0.0131 0.0440 0.0440 0.0754 0.0754 0.1062 0.1062 0.1749 0.1749 0.2993 0.2993 0.4084 0.4084 0.4516 0.4516 0.5118 0.5118 0.6182 0.6182 0.7115 0.7115 0.7847 0.7847 0.8838 0.8838 0.9624 0.9624 1.0018 1.0018 1.0795 1.0795 1.1508 1.1508 1.1936 1.1936 1.2959 1.2959 1.3764 1.3764 1.6128 1.6128 1.7470 1.7470 1.8686 1.8686 2.0122 2.0122 2.2300 2.2300 2.3612 2.3612 2.5937 2.5937 2.7841 2.7841 2.8706 2.8706 3.0773 3.0773 3.1131 3.1131 3.3019 3.3019 3.4621 3.4621 3.5701 3.5701 3.8080 3.8080 4.2885 4.2885 4.3278 4.3278 5.8809 5.8809 6.4962 6.4962 7.4555 7.4555 7.6230 7.6230 8.6069 8.6069 8.7888 8.7888 8.7965 8.7965 8.9428 8.9428 9.3605 9.3605 9.5347 9.5347 9.6819 9.6819 9.8217 9.8218 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2741 ( 17300 PWs) bands (ev): -8.6556 -8.6553 -8.5113 -8.5108 -8.3680 -8.3677 -8.2952 -8.2950 -8.1623 -8.1618 -8.1253 -8.1243 -8.0168 -8.0164 -7.9739 -7.9734 -2.7106 -2.7101 -2.7071 -2.7035 -2.6689 -2.6678 -2.6668 -2.6662 -2.4029 -2.4019 -2.3964 -2.3935 -2.3455 -2.3438 -2.3420 -2.3411 -2.3139 -2.3131 -2.3123 -2.3109 -0.7632 -0.7422 -0.7249 -0.7016 -0.2291 -0.2075 -0.1848 -0.1697 -0.1649 -0.1412 -0.1163 -0.1126 -0.0662 -0.0532 -0.0385 0.0073 0.0332 0.0555 0.0743 0.0846 0.1410 0.1434 0.2018 0.2139 0.2296 0.3446 0.3631 0.4033 0.4039 0.4846 0.5014 0.5432 0.5812 0.6187 0.6434 0.6595 0.6669 0.7542 0.8279 0.8465 0.8757 0.8991 0.9231 0.9759 1.0228 1.0772 1.1031 1.1096 1.1885 1.2230 1.2607 1.2646 1.4019 1.5240 1.5791 1.6781 1.8014 1.8954 1.9893 2.0050 2.0538 2.1349 2.2218 2.3102 2.4496 2.5963 2.6281 2.6316 2.6834 2.6964 2.7564 2.8603 2.8649 2.9549 3.0714 3.0782 3.2281 3.3126 3.3629 3.4187 3.4627 3.4871 3.7019 3.7263 3.8446 3.8507 4.1254 4.1641 6.4328 6.4338 6.7187 6.7561 7.9387 8.0627 8.1528 8.1853 8.3543 8.3584 8.4417 8.5290 8.7568 8.7668 8.9087 8.9409 9.3049 9.3296 9.3760 9.3852 9.5926 9.6015 9.8609 9.9037 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3165-0.0000 ( 17247 PWs) bands (ev): -8.6474 -8.6468 -8.4698 -8.4679 -8.3952 -8.3951 -8.2592 -8.2591 -8.2018 -8.2015 -8.1468 -8.1456 -8.0370 -8.0365 -7.9542 -7.9540 -2.7109 -2.7083 -2.7075 -2.7066 -2.6709 -2.6708 -2.6669 -2.6652 -2.4030 -2.3989 -2.3953 -2.3947 -2.3524 -2.3482 -2.3406 -2.3397 -2.3151 -2.3138 -2.3123 -2.3103 -0.9044 -0.8968 -0.7647 -0.7634 -0.2778 -0.2476 -0.2374 -0.2001 -0.1849 -0.1834 -0.1518 -0.1064 -0.0771 -0.0664 -0.0343 -0.0089 0.0432 0.0617 0.0782 0.0826 0.1512 0.1802 0.1884 0.2083 0.2379 0.2706 0.3411 0.3786 0.4079 0.4590 0.5054 0.5272 0.5623 0.6411 0.6615 0.7338 0.8005 0.8180 0.8750 0.8805 0.9071 0.9097 1.0380 1.0383 1.1015 1.1468 1.1762 1.1893 1.2636 1.2804 1.3442 1.3599 1.4094 1.5801 1.6232 1.6932 1.7248 1.8045 1.9648 2.0123 2.1054 2.1562 2.2124 2.2324 2.3585 2.3614 2.6087 2.6791 2.7619 2.7782 2.8877 3.0337 3.0587 3.1433 3.1728 3.1948 3.2113 3.2832 3.3287 3.4153 3.5171 3.5345 3.7272 3.7772 3.8289 3.8407 4.1560 4.1742 6.3496 6.3592 6.5442 6.5769 7.6443 7.6494 7.9473 7.9784 8.1059 8.1451 8.1951 8.2320 8.4100 8.4427 8.9226 8.9236 9.0473 9.0825 9.1012 9.1409 9.4729 9.5085 9.6996 9.7293 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3165 0.2741 ( 17260 PWs) bands (ev): -8.5957 -8.5951 -8.4892 -8.4891 -8.3980 -8.3966 -8.3151 -8.3134 -8.1784 -8.1769 -8.1497 -8.1481 -8.0179 -8.0172 -7.9781 -7.9768 -2.7135 -2.7109 -2.7090 -2.7037 -2.6740 -2.6693 -2.6662 -2.6655 -2.4050 -2.4036 -2.3989 -2.3956 -2.3499 -2.3445 -2.3427 -2.3420 -2.3148 -2.3140 -2.3118 -2.3106 -0.8065 -0.7980 -0.7296 -0.7213 -0.2718 -0.2695 -0.2122 -0.1891 -0.1717 -0.1577 -0.1399 -0.1156 -0.0858 -0.0638 -0.0345 -0.0018 0.0443 0.0690 0.0783 0.0999 0.1312 0.1723 0.2038 0.2403 0.2617 0.2954 0.3280 0.3457 0.4119 0.4897 0.5140 0.5388 0.5849 0.6348 0.6933 0.7418 0.7981 0.8129 0.8557 0.8844 0.8957 0.9446 0.9656 1.0092 1.0599 1.0890 1.1267 1.1567 1.2181 1.2474 1.3330 1.3463 1.5647 1.6055 1.6560 1.7608 1.8129 1.8562 1.9010 1.9539 1.9752 2.0762 2.0983 2.1624 2.3857 2.5027 2.5718 2.6064 2.8187 2.8512 2.9053 2.9314 2.9585 3.0384 3.1184 3.1681 3.2046 3.2318 3.3269 3.3842 3.4279 3.5087 3.6246 3.6577 3.6955 3.7531 3.9577 3.9976 6.6311 6.6442 6.7560 6.7649 7.8607 7.8948 8.0801 8.1312 8.3683 8.3972 8.4627 8.4810 8.7484 8.7794 9.0350 9.0532 9.0987 9.1688 9.3656 9.3735 9.4116 9.4444 9.6490 9.6973 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 17256 PWs) bands (ev): -8.6655 -8.6655 -8.4431 -8.4431 -8.3766 -8.3766 -8.2764 -8.2764 -8.2057 -8.2057 -8.1387 -8.1387 -8.0315 -8.0315 -7.9635 -7.9635 -2.7101 -2.7101 -2.7064 -2.7064 -2.6712 -2.6712 -2.6696 -2.6696 -2.4031 -2.4031 -2.3956 -2.3956 -2.3472 -2.3472 -2.3431 -2.3431 -2.3180 -2.3180 -2.3157 -2.3157 -0.9209 -0.9209 -0.9006 -0.9006 -0.2842 -0.2842 -0.2418 -0.2418 -0.2061 -0.2061 -0.1638 -0.1638 -0.0965 -0.0965 -0.0527 -0.0527 0.0320 0.0320 0.0785 0.0785 0.1010 0.1010 0.1636 0.1636 0.2939 0.2939 0.3959 0.3959 0.4103 0.4103 0.5016 0.5016 0.7021 0.7021 0.7677 0.7677 0.8730 0.8730 0.9027 0.9027 0.9326 0.9326 1.0098 1.0098 1.1103 1.1103 1.2055 1.2055 1.2860 1.2860 1.3281 1.3281 1.3759 1.3759 1.7619 1.7619 1.9393 1.9393 2.0495 2.0495 2.1885 2.1885 2.3598 2.3598 2.4475 2.4475 2.5593 2.5593 2.7708 2.7708 2.9152 2.9152 3.0027 3.0027 3.1727 3.1727 3.2925 3.2925 3.3448 3.3448 3.5028 3.5028 3.8382 3.8382 3.9074 3.9074 4.2261 4.2261 6.3656 6.3656 6.4421 6.4421 7.4465 7.4465 7.5864 7.5864 8.4128 8.4128 8.6837 8.6837 8.8193 8.8193 8.8557 8.8557 8.9331 8.9331 9.4172 9.4172 9.5568 9.5568 9.7135 9.7135 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2741 ( 17277 PWs) bands (ev): -8.6077 -8.6076 -8.4784 -8.4783 -8.3898 -8.3890 -8.3169 -8.3161 -8.1730 -8.1727 -8.1419 -8.1410 -8.0177 -8.0171 -7.9861 -7.9859 -2.7116 -2.7116 -2.7081 -2.7055 -2.6719 -2.6717 -2.6699 -2.6689 -2.4060 -2.4048 -2.3988 -2.3971 -2.3474 -2.3463 -2.3442 -2.3432 -2.3179 -2.3169 -2.3160 -2.3152 -0.8544 -0.8477 -0.8438 -0.8295 -0.2964 -0.2586 -0.2422 -0.2262 -0.2080 -0.1905 -0.1669 -0.1361 -0.1232 -0.1037 -0.0739 -0.0358 0.0155 0.0161 0.0675 0.0717 0.1906 0.2014 0.2270 0.2960 0.3023 0.3546 0.3560 0.3949 0.4088 0.4380 0.4448 0.4767 0.5844 0.6399 0.6597 0.6928 0.7383 0.8005 0.8219 0.8703 0.8892 0.9495 0.9636 1.0467 1.1036 1.1216 1.1606 1.2004 1.2743 1.2849 1.3661 1.3961 1.5030 1.5375 1.6864 1.7526 1.9879 2.0278 2.0461 2.1268 2.1518 2.2614 2.2820 2.3349 2.4329 2.5108 2.6641 2.7347 2.8065 2.8367 2.8395 2.8786 2.9657 3.0397 3.0497 3.0993 3.1904 3.2539 3.2607 3.3206 3.4417 3.4730 3.5978 3.6125 3.6327 3.6661 3.9663 3.9771 6.6734 6.6905 6.7278 6.7450 7.9643 7.9858 8.0707 8.1097 8.3120 8.3693 8.6703 8.6842 8.7079 8.7431 8.8890 8.9039 9.1954 9.2284 9.3363 9.3603 9.4476 9.5019 9.8332 9.8342 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3165-0.0000 ( 17216 PWs) bands (ev): -8.6020 -8.6017 -8.4606 -8.4591 -8.3737 -8.3737 -8.2774 -8.2773 -8.2256 -8.2255 -8.1646 -8.1635 -8.0384 -8.0381 -7.9712 -7.9711 -2.7118 -2.7099 -2.7086 -2.7083 -2.6734 -2.6732 -2.6707 -2.6693 -2.4052 -2.4015 -2.3984 -2.3982 -2.3530 -2.3492 -2.3442 -2.3437 -2.3186 -2.3175 -2.3157 -2.3144 -0.9743 -0.9718 -0.8931 -0.8919 -0.3217 -0.2996 -0.2758 -0.2505 -0.2459 -0.2353 -0.1983 -0.1948 -0.0822 -0.0811 -0.0551 -0.0434 0.0487 0.0663 0.0707 0.0978 0.1202 0.1287 0.1668 0.1725 0.2759 0.3224 0.3421 0.3627 0.4197 0.4209 0.4702 0.4818 0.6528 0.6592 0.7134 0.7398 0.7849 0.8622 0.9149 0.9348 0.9618 1.0095 1.0305 1.0724 1.1649 1.1770 1.2385 1.2594 1.2796 1.2854 1.4316 1.4429 1.4929 1.6102 1.7371 1.8136 2.0211 2.0419 2.0984 2.1623 2.2507 2.2882 2.3085 2.3708 2.4794 2.5253 2.6138 2.7095 2.8251 2.8274 2.8664 2.9298 3.0241 3.0557 3.0597 3.1357 3.1963 3.2177 3.3602 3.3734 3.4384 3.4442 3.5908 3.6226 3.7664 3.7803 4.0161 4.0169 6.4426 6.4673 6.5537 6.5554 7.7528 7.7593 7.7879 7.7913 7.9394 7.9503 8.2306 8.2594 8.3668 8.3836 8.7089 8.7121 9.0133 9.0373 9.1992 9.2250 9.4711 9.5424 9.6044 9.6464 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3165 0.2741 ( 17252 PWs) bands (ev): -8.5541 -8.5539 -8.4616 -8.4613 -8.3927 -8.3918 -8.3233 -8.3223 -8.1987 -8.1976 -8.1662 -8.1653 -8.0307 -8.0301 -7.9966 -7.9956 -2.7152 -2.7119 -2.7096 -2.7059 -2.6763 -2.6721 -2.6707 -2.6691 -2.4083 -2.4071 -2.4012 -2.3989 -2.3530 -2.3476 -2.3446 -2.3435 -2.3193 -2.3179 -2.3150 -2.3139 -0.8976 -0.8931 -0.8533 -0.8444 -0.3457 -0.3046 -0.2947 -0.2811 -0.2189 -0.2060 -0.1886 -0.1612 -0.1063 -0.0870 -0.0769 -0.0353 0.0283 0.0383 0.0669 0.0879 0.1626 0.1911 0.2174 0.2654 0.2901 0.3290 0.3568 0.3680 0.4252 0.4704 0.5016 0.5311 0.5737 0.6635 0.7299 0.7673 0.7885 0.8351 0.8596 0.9136 0.9407 0.9773 1.0224 1.0442 1.0911 1.1612 1.2335 1.2531 1.2759 1.3123 1.4205 1.4974 1.6403 1.7376 1.7742 1.8828 1.9601 1.9922 2.0618 2.1090 2.1294 2.1592 2.2135 2.3027 2.3804 2.4897 2.6309 2.6914 2.7731 2.8256 2.8775 2.8942 2.9294 2.9682 3.0979 3.1428 3.1977 3.2491 3.2895 3.3157 3.3845 3.4701 3.5058 3.5461 3.6162 3.6655 3.8160 3.8444 6.6600 6.6912 6.7541 6.7916 7.8294 7.8621 7.9422 7.9762 8.3271 8.3544 8.4312 8.5124 8.7020 8.7487 8.8640 8.8989 9.1977 9.2206 9.3168 9.3572 9.4932 9.5097 9.5357 9.5706 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 17298 PWs) bands (ev): -8.5426 -8.5426 -8.5426 -8.5426 -8.3250 -8.3250 -8.3250 -8.3250 -8.1838 -8.1838 -8.1838 -8.1838 -8.0004 -8.0004 -8.0004 -8.0004 -2.7098 -2.7098 -2.7098 -2.7098 -2.6735 -2.6735 -2.6735 -2.6735 -2.4023 -2.4023 -2.4023 -2.4023 -2.3475 -2.3475 -2.3475 -2.3475 -2.3202 -2.3202 -2.3202 -2.3202 -0.9883 -0.9883 -0.9883 -0.9883 -0.3071 -0.3071 -0.3071 -0.3071 -0.2564 -0.2564 -0.2564 -0.2564 -0.0924 -0.0924 -0.0924 -0.0924 0.0508 0.0508 0.0508 0.0508 0.1171 0.1171 0.1171 0.1171 0.3272 0.3272 0.3272 0.3272 0.4482 0.4482 0.4482 0.4482 0.7839 0.7839 0.7839 0.7839 0.8995 0.8995 0.8995 0.8995 0.9664 0.9664 0.9664 0.9664 1.2175 1.2175 1.2175 1.2175 1.3713 1.3713 1.3713 1.3713 1.7657 1.7657 1.7657 1.7657 2.1689 2.1689 2.1689 2.1689 2.2739 2.2739 2.2739 2.2739 2.6503 2.6503 2.6503 2.6503 2.7847 2.7847 2.7847 2.7847 3.0982 3.0982 3.0982 3.0982 3.1687 3.1687 3.1687 3.1687 3.6191 3.6191 3.6191 3.6191 4.0175 4.0175 4.0175 4.0175 6.5099 6.5099 6.5099 6.5099 7.5821 7.5821 7.5821 7.5821 8.3702 8.3702 8.3702 8.3702 8.4512 8.4512 8.4512 8.4512 9.1258 9.1258 9.1258 9.1258 9.8070 9.8070 9.8070 9.8070 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2741 ( 17248 PWs) bands (ev): -8.4983 -8.4983 -8.4977 -8.4977 -8.3818 -8.3818 -8.3808 -8.3808 -8.1700 -8.1700 -8.1694 -8.1694 -8.0077 -8.0077 -8.0067 -8.0067 -2.7130 -2.7130 -2.7086 -2.7086 -2.6751 -2.6751 -2.6724 -2.6724 -2.4081 -2.4081 -2.4013 -2.4013 -2.3490 -2.3490 -2.3464 -2.3464 -2.3204 -2.3204 -2.3194 -2.3194 -0.9320 -0.9320 -0.9242 -0.9242 -0.3520 -0.3520 -0.3144 -0.3144 -0.2354 -0.2354 -0.1991 -0.1991 -0.1254 -0.1254 -0.0789 -0.0789 0.0024 0.0024 0.0648 0.0648 0.2193 0.2193 0.2673 0.2673 0.3298 0.3298 0.3708 0.3708 0.3814 0.3814 0.4262 0.4262 0.6459 0.6459 0.6931 0.6931 0.7793 0.7793 0.8133 0.8133 1.0000 1.0000 1.0667 1.0667 1.2135 1.2135 1.2529 1.2529 1.4426 1.4426 1.4761 1.4761 1.7686 1.7686 1.8225 1.8225 1.9900 1.9900 2.1199 2.1199 2.1920 2.1920 2.2772 2.2772 2.6075 2.6075 2.7913 2.7913 2.8973 2.8973 2.9654 2.9654 3.0923 3.0923 3.1545 3.1545 3.1814 3.1814 3.2250 3.2250 3.3221 3.3221 3.3809 3.3809 3.6774 3.6774 3.7010 3.7010 6.7466 6.7466 6.8108 6.8108 7.9867 7.9867 8.0255 8.0255 8.4196 8.4196 8.4537 8.4537 8.7784 8.7784 8.8115 8.8115 9.1434 9.1434 9.2239 9.2239 9.6609 9.6609 9.7078 9.7078 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3165 0.0000 ( 17256 PWs) bands (ev): -8.5039 -8.5039 -8.5034 -8.5033 -8.3239 -8.3239 -8.3239 -8.3239 -8.2195 -8.2195 -8.2190 -8.2190 -8.0106 -8.0106 -8.0105 -8.0105 -2.7117 -2.7117 -2.7109 -2.7109 -2.6752 -2.6752 -2.6744 -2.6744 -2.4050 -2.4050 -2.4026 -2.4026 -2.3513 -2.3513 -2.3488 -2.3488 -2.3212 -2.3212 -2.3184 -2.3184 -1.0102 -1.0102 -1.0095 -1.0095 -0.3627 -0.3627 -0.3456 -0.3456 -0.2686 -0.2686 -0.2603 -0.2603 -0.0848 -0.0848 -0.0787 -0.0787 0.0378 0.0378 0.0792 0.0792 0.1093 0.1093 0.1156 0.1156 0.3598 0.3598 0.3899 0.3899 0.4171 0.4171 0.4194 0.4194 0.6817 0.6817 0.6922 0.6922 0.8803 0.8803 0.9016 0.9016 1.0660 1.0660 1.1047 1.1047 1.2085 1.2085 1.2181 1.2181 1.4332 1.4332 1.4434 1.4434 1.8573 1.8573 1.8622 1.8622 2.2306 2.2306 2.3067 2.3067 2.4236 2.4236 2.4244 2.4244 2.6837 2.6837 2.7527 2.7527 2.8357 2.8357 2.8674 2.8674 3.0194 3.0194 3.0253 3.0253 3.1497 3.1497 3.1830 3.1830 3.3577 3.3577 3.3834 3.3834 3.7812 3.7812 3.7923 3.7923 6.5562 6.5562 6.5649 6.5649 7.8974 7.8974 7.9027 7.9027 8.0282 8.0282 8.0559 8.0559 8.3741 8.3741 8.3927 8.3927 8.8550 8.8550 8.8783 8.8783 9.2745 9.2745 9.2845 9.2845 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3165 0.2741 ( 17268 PWs) bands (ev): -8.4673 -8.4673 -8.4668 -8.4668 -8.3667 -8.3667 -8.3662 -8.3662 -8.2003 -8.2003 -8.1992 -8.1992 -8.0295 -8.0295 -8.0283 -8.0283 -2.7152 -2.7152 -2.7095 -2.7095 -2.6766 -2.6766 -2.6740 -2.6740 -2.4109 -2.4109 -2.4031 -2.4031 -2.3543 -2.3543 -2.3453 -2.3453 -2.3226 -2.3226 -2.3171 -2.3171 -0.9638 -0.9638 -0.9454 -0.9454 -0.3899 -0.3899 -0.3526 -0.3526 -0.2561 -0.2561 -0.2315 -0.2315 -0.1085 -0.1085 -0.0819 -0.0819 0.0123 0.0123 0.0638 0.0638 0.1498 0.1498 0.2155 0.2155 0.3229 0.3229 0.4197 0.4197 0.4533 0.4533 0.4959 0.4959 0.6506 0.6506 0.7437 0.7437 0.7956 0.7956 0.8578 0.8578 1.0400 1.0400 1.1451 1.1451 1.2202 1.2202 1.2647 1.2647 1.4262 1.4262 1.4757 1.4757 1.8586 1.8586 1.9234 1.9234 2.1178 2.1178 2.2042 2.2042 2.3253 2.3253 2.3637 2.3637 2.6476 2.6476 2.7366 2.7366 2.8459 2.8459 2.9142 2.9142 2.9718 2.9718 3.0370 3.0370 3.1674 3.1674 3.1998 3.1998 3.2573 3.2573 3.3494 3.3494 3.5335 3.5335 3.5768 3.5768 6.7632 6.7632 6.8051 6.8051 8.0135 8.0135 8.0399 8.0399 8.2426 8.2426 8.2848 8.2848 8.6423 8.6423 8.6710 8.6710 9.1148 9.1148 9.1760 9.1760 9.3632 9.3632 9.3973 9.3973 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.3165-0.0000 ( 17216 PWs) bands (ev): -8.6020 -8.6017 -8.4606 -8.4591 -8.3737 -8.3737 -8.2774 -8.2773 -8.2256 -8.2255 -8.1646 -8.1635 -8.0384 -8.0381 -7.9712 -7.9711 -2.7118 -2.7099 -2.7086 -2.7083 -2.6734 -2.6732 -2.6707 -2.6693 -2.4052 -2.4015 -2.3984 -2.3982 -2.3530 -2.3492 -2.3442 -2.3437 -2.3186 -2.3175 -2.3157 -2.3144 -0.9743 -0.9718 -0.8931 -0.8919 -0.3217 -0.2996 -0.2758 -0.2505 -0.2459 -0.2353 -0.1983 -0.1948 -0.0822 -0.0811 -0.0551 -0.0434 0.0487 0.0663 0.0707 0.0978 0.1202 0.1287 0.1668 0.1725 0.2759 0.3224 0.3421 0.3627 0.4197 0.4209 0.4702 0.4818 0.6528 0.6592 0.7134 0.7398 0.7849 0.8622 0.9149 0.9348 0.9618 1.0095 1.0305 1.0724 1.1649 1.1770 1.2385 1.2594 1.2796 1.2854 1.4316 1.4429 1.4929 1.6102 1.7371 1.8136 2.0211 2.0419 2.0984 2.1623 2.2507 2.2882 2.3085 2.3708 2.4794 2.5253 2.6138 2.7095 2.8251 2.8274 2.8664 2.9298 3.0241 3.0557 3.0597 3.1357 3.1963 3.2177 3.3602 3.3734 3.4384 3.4442 3.5908 3.6226 3.7664 3.7803 4.0161 4.0169 6.4426 6.4673 6.5537 6.5554 7.7528 7.7593 7.7879 7.7913 7.9394 7.9503 8.2306 8.2594 8.3668 8.3836 8.7089 8.7121 9.0133 9.0373 9.1992 9.2250 9.4711 9.5424 9.6044 9.6465 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.3165-0.2741 ( 17252 PWs) bands (ev): -8.5541 -8.5539 -8.4616 -8.4613 -8.3927 -8.3918 -8.3233 -8.3223 -8.1987 -8.1976 -8.1662 -8.1653 -8.0307 -8.0301 -7.9966 -7.9956 -2.7152 -2.7119 -2.7096 -2.7059 -2.6763 -2.6721 -2.6707 -2.6691 -2.4083 -2.4071 -2.4012 -2.3989 -2.3530 -2.3476 -2.3446 -2.3435 -2.3193 -2.3179 -2.3150 -2.3139 -0.8976 -0.8931 -0.8533 -0.8444 -0.3457 -0.3046 -0.2947 -0.2811 -0.2189 -0.2060 -0.1886 -0.1612 -0.1063 -0.0870 -0.0769 -0.0353 0.0283 0.0383 0.0669 0.0879 0.1626 0.1911 0.2174 0.2654 0.2901 0.3290 0.3568 0.3680 0.4252 0.4704 0.5016 0.5311 0.5737 0.6635 0.7299 0.7673 0.7885 0.8351 0.8596 0.9136 0.9407 0.9773 1.0224 1.0442 1.0911 1.1612 1.2335 1.2531 1.2759 1.3123 1.4205 1.4974 1.6403 1.7376 1.7742 1.8828 1.9601 1.9922 2.0618 2.1090 2.1294 2.1592 2.2135 2.3027 2.3804 2.4897 2.6309 2.6914 2.7731 2.8256 2.8775 2.8942 2.9294 2.9682 3.0979 3.1428 3.1977 3.2491 3.2895 3.3157 3.3845 3.4701 3.5058 3.5461 3.6162 3.6655 3.8160 3.8444 6.6600 6.6912 6.7541 6.7916 7.8294 7.8621 7.9422 7.9762 8.3271 8.3544 8.4312 8.5124 8.7020 8.7487 8.8640 8.8989 9.1977 9.2206 9.3168 9.3572 9.4932 9.5098 9.5357 9.5706 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2620 ev ! total energy = -901.27460075 Ry Harris-Foulkes estimate = -901.27460075 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -402.38047332 Ry hartree contribution = 291.19083539 Ry xc contribution = -310.31973567 Ry ewald contribution = -479.76522715 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file ZnxAgI2x2.save init_run : 10.16s CPU 5.73s WALL ( 1 calls) electrons : 198.46s CPU 138.98s WALL ( 1 calls) Called by init_run: wfcinit : 8.02s CPU 4.48s WALL ( 1 calls) potinit : 0.38s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 154.46s CPU 115.48s WALL ( 10 calls) sum_band : 35.89s CPU 19.16s WALL ( 10 calls) v_of_rho : 0.30s CPU 0.16s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.28s CPU 0.15s WALL ( 10 calls) newd : 8.00s CPU 4.23s WALL ( 10 calls) mix_rho : 0.30s CPU 0.16s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.70s CPU 0.34s WALL ( 294 calls) cegterg : 144.66s CPU 110.40s WALL ( 140 calls) Called by sum_band: sum_band:bec : 7.76s CPU 3.95s WALL ( 140 calls) addusdens : 2.72s CPU 1.67s WALL ( 10 calls) Called by *egterg: h_psi : 94.92s CPU 65.61s WALL ( 607 calls) s_psi : 14.12s CPU 10.38s WALL ( 607 calls) g_psi : 0.12s CPU 0.12s WALL ( 453 calls) cdiaghg : 24.63s CPU 23.44s WALL ( 579 calls) cegterg:over : 5.44s CPU 5.48s WALL ( 453 calls) cegterg:upda : 4.99s CPU 4.07s WALL ( 453 calls) cegterg:last : 1.52s CPU 1.50s WALL ( 140 calls) cdiaghg:chol : 1.19s CPU 1.15s WALL ( 579 calls) cdiaghg:inve : 0.88s CPU 0.85s WALL ( 579 calls) cdiaghg:para : 1.78s CPU 1.76s WALL ( 1158 calls) Called by h_psi: h_psi:vloc : 66.97s CPU 46.32s WALL ( 607 calls) h_psi:vnl : 27.65s CPU 19.11s WALL ( 607 calls) add_vuspsi : 15.30s CPU 10.54s WALL ( 607 calls) General routines calbec : 19.28s CPU 12.08s WALL ( 747 calls) fft : 1.06s CPU 0.56s WALL ( 304 calls) ffts : 0.08s CPU 0.05s WALL ( 80 calls) fftw : 79.05s CPU 52.26s WALL ( 276088 calls) interpolate : 0.30s CPU 0.15s WALL ( 80 calls) Parallel routines fft_scatter : 57.25s CPU 39.04s WALL ( 276472 calls) PWSCF : 3m38.05s CPU 2m37.19s WALL This run was terminated on: 12:22: 6 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=