Program PWSCF v.5.4.0 starts on 22Mar2017 at 4:42:28 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Cu.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 40 30 8 1868 1234 178 Max 41 31 9 1874 1255 183 Sum 2887 2191 611 134723 89367 12953 bravais-lattice index = 14 lattice parameter (alat) = 12.0376 a.u. unit-cell volume = 2121.3123 (a.u.)^3 number of atoms/cell = 16 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 = 242.0000 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)= 12.037555 celldm(2)= 1.038462 celldm(3)= 1.171115 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 1.038462 0.000000 ) a(3) = ( 0.000000 0.000000 1.171115 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.962963 -0.000000 ) b(3) = ( 0.000000 0.000000 0.853887 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 S 6.00 32.06500 S( 1.00) Sb 5.00 121.76000 Sb( 1.00) Cu 11.00 63.54600 Cu( 1.00) 4 Sym. Ops. (no inversion) found ( 2 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 ) ( -0.5000000 ) 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 ) ( -0.5855573 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5855573 ) 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= 12 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 0.2846291), wk = 0.0555556 k( 3) = ( 0.0000000 0.3209877 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3209877 0.2846291), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2846291), wk = 0.1111111 k( 7) = ( 0.2500000 0.3209877 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3209877 0.2846291), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2846291), wk = 0.0555556 k( 11) = ( -0.5000000 0.3209877 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3209877 0.2846291), 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 = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 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 Dense grid: 134723 G-vectors FFT dimensions: ( 60, 64, 72) Smooth grid: 89367 G-vectors FFT dimensions: ( 54, 54, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 320, 148) NL pseudopotentials 1.33 Mb ( 160, 544) Each V/rho on FFT grid 0.06 Mb ( 3840) Each G-vector array 0.01 Mb ( 1872) G-vector shells 0.01 Mb ( 956) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.89 Mb ( 320, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 2.46 Mb ( 544, 2, 148) Arrays for rho mixing 0.47 Mb ( 3840, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 123.99719, renormalised to 124.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 10.5 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.06E-04, avg # of iterations = 2.3 total cpu time spent up to now is 35.9 secs total energy = -943.52388858 Ry Harris-Foulkes estimate = -943.92951717 Ry estimated scf accuracy < 0.61908075 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-04, avg # of iterations = 4.7 total cpu time spent up to now is 54.4 secs total energy = -943.41527677 Ry Harris-Foulkes estimate = -943.97956967 Ry estimated scf accuracy < 1.28219436 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-04, avg # of iterations = 2.1 total cpu time spent up to now is 66.7 secs total energy = -943.70007408 Ry Harris-Foulkes estimate = -943.84357687 Ry estimated scf accuracy < 0.43058959 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-04, avg # of iterations = 2.0 total cpu time spent up to now is 78.3 secs total energy = -943.75692826 Ry Harris-Foulkes estimate = -943.76266322 Ry estimated scf accuracy < 0.01261261 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 5.2 total cpu time spent up to now is 95.6 secs total energy = -943.76062943 Ry Harris-Foulkes estimate = -943.76230020 Ry estimated scf accuracy < 0.00365191 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-06, avg # of iterations = 3.6 total cpu time spent up to now is 108.4 secs total energy = -943.76112119 Ry Harris-Foulkes estimate = -943.76198069 Ry estimated scf accuracy < 0.00261286 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-06, avg # of iterations = 2.0 total cpu time spent up to now is 119.6 secs total energy = -943.76153181 Ry Harris-Foulkes estimate = -943.76160725 Ry estimated scf accuracy < 0.00025679 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-07, avg # of iterations = 2.2 total cpu time spent up to now is 132.2 secs total energy = -943.76161266 Ry Harris-Foulkes estimate = -943.76158525 Ry estimated scf accuracy < 0.00001947 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 3.0 total cpu time spent up to now is 147.0 secs total energy = -943.76164805 Ry Harris-Foulkes estimate = -943.76164436 Ry estimated scf accuracy < 0.00001674 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 1.0 total cpu time spent up to now is 157.0 secs total energy = -943.76137349 Ry Harris-Foulkes estimate = -943.76164824 Ry estimated scf accuracy < 0.00001708 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 3.0 total cpu time spent up to now is 172.6 secs total energy = -943.76147603 Ry Harris-Foulkes estimate = -943.76152613 Ry estimated scf accuracy < 0.00000377 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-09, avg # of iterations = 3.0 total cpu time spent up to now is 188.4 secs total energy = -943.76151846 Ry Harris-Foulkes estimate = -943.76151456 Ry estimated scf accuracy < 0.00000047 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-10, avg # of iterations = 2.9 total cpu time spent up to now is 202.6 secs total energy = -943.76152095 Ry Harris-Foulkes estimate = -943.76151955 Ry estimated scf accuracy < 0.00000033 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 2.0 total cpu time spent up to now is 215.8 secs total energy = -943.76151801 Ry Harris-Foulkes estimate = -943.76152123 Ry estimated scf accuracy < 0.00000040 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 3.0 total cpu time spent up to now is 231.6 secs total energy = -943.76151369 Ry Harris-Foulkes estimate = -943.76151922 Ry estimated scf accuracy < 0.00000024 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-10, avg # of iterations = 3.0 total cpu time spent up to now is 247.8 secs total energy = -943.76151758 Ry Harris-Foulkes estimate = -943.76151752 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-11, avg # of iterations = 3.0 total cpu time spent up to now is 263.0 secs total energy = -943.76151776 Ry Harris-Foulkes estimate = -943.76151772 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 2.0 total cpu time spent up to now is 277.4 secs total energy = -943.76151779 Ry Harris-Foulkes estimate = -943.76151778 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-11, avg # of iterations = 2.0 total cpu time spent up to now is 288.0 secs total energy = -943.76151778 Ry Harris-Foulkes estimate = -943.76151779 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-12, avg # of iterations = 2.0 total cpu time spent up to now is 299.8 secs total energy = -943.76151773 Ry Harris-Foulkes estimate = -943.76151779 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-12, avg # of iterations = 3.0 total cpu time spent up to now is 314.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11181 PWs) bands (ev): -8.8199 -8.8199 -8.4534 -8.4534 -6.7105 -6.7105 -6.6760 -6.6760 -6.6147 -6.6147 -6.5100 -6.5100 -6.4553 -6.4553 -6.3440 -6.3440 -2.5693 -2.5693 -2.0158 -2.0158 0.2954 0.2954 0.6799 0.6799 0.8109 0.8109 1.0121 1.0121 1.2506 1.2506 1.4307 1.4307 2.1526 2.1526 2.2051 2.2051 2.3614 2.3614 2.3746 2.3746 2.6865 2.6865 2.8667 2.8667 2.9789 2.9789 3.0930 3.0930 3.2282 3.2282 3.2692 3.2692 3.3507 3.3507 3.4020 3.4020 3.4135 3.4135 3.4765 3.4765 3.4852 3.4852 3.5327 3.5327 4.9486 4.9486 4.9898 4.9898 5.0414 5.0414 5.0922 5.0922 5.1601 5.1601 5.1681 5.1681 5.1921 5.1921 5.2448 5.2448 5.2582 5.2582 5.2692 5.2692 5.3120 5.3120 5.3533 5.3533 5.3786 5.3786 5.4412 5.4412 5.4843 5.4843 5.4957 5.4957 5.5570 5.5570 5.6424 5.6424 5.6565 5.6565 5.7316 5.7316 5.7796 5.7796 5.9879 5.9879 6.0572 6.0572 6.0740 6.0740 6.3427 6.3427 6.5616 6.5616 6.8165 6.8165 6.8975 6.8975 6.9836 6.9836 7.0517 7.0517 7.6116 7.6116 8.5716 8.5716 9.4336 9.4336 9.5845 9.5845 9.9555 9.9555 10.1185 10.1185 10.1862 10.1862 10.9491 10.9491 10.9770 10.9770 11.0704 11.0704 11.1102 11.1102 11.8027 11.8027 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 0.2846 ( 11184 PWs) bands (ev): -8.7264 -8.7261 -8.5400 -8.5398 -6.7691 -6.7518 -6.6293 -6.6121 -6.5894 -6.5891 -6.5298 -6.5193 -6.4909 -6.4801 -6.4065 -6.3931 -2.3611 -2.3611 -2.0867 -2.0862 0.3973 0.4404 0.5489 0.6280 0.8214 0.8717 1.0828 1.1435 1.2661 1.2993 1.3188 1.3203 2.3469 2.3510 2.3633 2.3757 2.4538 2.4735 2.5325 2.5410 2.6434 2.6439 2.7595 2.7795 3.0060 3.0206 3.0417 3.0478 3.0857 3.0888 3.1518 3.1593 3.2217 3.2259 3.2406 3.2427 3.3256 3.3265 3.3479 3.3553 3.3600 3.3736 3.3980 3.4094 4.9403 4.9871 4.9965 5.0168 5.0323 5.0427 5.0681 5.0756 5.0887 5.1234 5.1338 5.1596 5.1679 5.1924 5.2215 5.2354 5.2692 5.2710 5.2724 5.2796 5.2843 5.3114 5.3297 5.3582 5.3636 5.3678 5.4179 5.4517 5.4768 5.4890 5.5109 5.5161 5.6000 5.6472 5.6789 5.6803 5.7007 5.7605 5.7800 5.8025 5.8323 5.8992 5.9251 5.9812 6.0138 6.0353 6.1431 6.1544 6.2872 6.3368 6.3965 6.4113 6.4719 6.5397 6.6084 6.6169 6.7642 6.7982 6.8702 6.8774 8.3803 8.3900 8.8045 8.8064 9.6333 9.6580 9.8467 9.9113 10.1402 10.1847 10.2528 10.2929 10.4262 10.4280 10.4460 10.4618 11.0330 11.0556 11.2711 11.3002 11.4084 11.4226 11.9267 11.9336 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 0.3210-0.0000 ( 11141 PWs) bands (ev): -8.7155 -8.7153 -8.4951 -8.4949 -6.8570 -6.8508 -6.6836 -6.6835 -6.6181 -6.5976 -6.5231 -6.4841 -6.4691 -6.4620 -6.3671 -6.3647 -2.3770 -2.3770 -2.0728 -2.0720 0.4423 0.4547 0.7330 0.7398 0.8885 0.8923 0.9687 0.9702 1.1694 1.1899 1.3238 1.3273 2.1241 2.1267 2.1410 2.1501 2.2932 2.3012 2.4577 2.4659 2.7145 2.7389 2.9354 2.9395 3.0851 3.0996 3.1080 3.1114 3.2253 3.2374 3.2551 3.2694 3.3133 3.3146 3.3249 3.3255 3.4016 3.4061 3.4630 3.4649 3.5251 3.5398 3.5416 3.5577 4.9304 4.9431 4.9744 4.9864 5.0235 5.0562 5.0656 5.0933 5.1159 5.1248 5.1496 5.1577 5.1642 5.1823 5.2155 5.2329 5.2624 5.2793 5.2866 5.2995 5.3036 5.3097 5.3123 5.3593 5.3612 5.3688 5.3872 5.4282 5.4720 5.4810 5.4896 5.5173 5.5964 5.5998 5.6844 5.6974 5.7884 5.8164 5.8243 5.8444 5.8633 5.8840 5.9964 6.0151 6.0775 6.0793 6.1705 6.1960 6.2406 6.2564 6.3551 6.4049 6.4650 6.5129 6.6909 6.7328 6.7753 6.7760 6.9125 6.9267 8.4144 8.4185 8.6706 8.6723 9.3487 9.4673 9.6767 9.7546 9.7729 9.8906 9.9371 9.9484 10.2247 10.2778 10.3234 10.3384 10.7477 10.7968 10.8442 10.8503 11.2674 11.3064 11.4458 11.5131 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 0.3210 0.2846 ( 11170 PWs) bands (ev): -8.6474 -8.6473 -8.5338 -8.5336 -6.8748 -6.8733 -6.7799 -6.7783 -6.5969 -6.5644 -6.4977 -6.4903 -6.4544 -6.4359 -6.4079 -6.3940 -2.2188 -2.2185 -2.0701 -2.0694 0.5655 0.5944 0.6573 0.7304 0.8822 0.9518 1.0497 1.1041 1.2258 1.2893 1.3419 1.3638 2.0741 2.0797 2.2079 2.2182 2.3888 2.3907 2.4872 2.4963 2.6154 2.6296 2.6546 2.6634 2.9861 2.9958 3.0883 3.0986 3.1855 3.1995 3.2388 3.2484 3.2652 3.2763 3.3037 3.3153 3.3302 3.3389 3.3496 3.3604 3.4468 3.4556 3.4650 3.4706 4.9466 4.9508 4.9727 5.0022 5.0237 5.0417 5.0561 5.0654 5.0918 5.1201 5.1235 5.1537 5.1671 5.2069 5.2122 5.2246 5.2483 5.2576 5.2685 5.2813 5.2992 5.3103 5.3286 5.3417 5.3687 5.3753 5.4032 5.4446 5.4735 5.5077 5.5254 5.5538 5.6144 5.6411 5.6755 5.7080 5.7580 5.7897 5.7986 5.8354 5.8996 5.9570 5.9959 6.0079 6.0403 6.0942 6.1752 6.1895 6.2268 6.2458 6.3368 6.3557 6.3760 6.4200 6.5775 6.6169 6.6638 6.6849 6.7602 6.7748 8.6767 8.6865 8.7989 8.8030 9.4369 9.4994 9.7151 9.7444 10.1143 10.1764 10.2842 10.3185 10.5330 10.5668 10.6187 10.6570 11.0154 11.0390 11.0474 11.0487 11.3140 11.3531 11.6324 11.6586 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 ( 11188 PWs) bands (ev): -8.7428 -8.7428 -8.4722 -8.4722 -6.6985 -6.6985 -6.6620 -6.6620 -6.6299 -6.6299 -6.5368 -6.5368 -6.4913 -6.4913 -6.4506 -6.4506 -2.4740 -2.4740 -2.0493 -2.0493 0.5224 0.5224 0.6857 0.6857 0.7821 0.7821 1.1224 1.1224 1.1751 1.1751 1.2367 1.2367 2.1055 2.1055 2.2062 2.2062 2.2698 2.2698 2.3692 2.3692 2.8532 2.8532 2.9015 2.9015 2.9217 2.9217 3.1519 3.1519 3.1963 3.1963 3.3486 3.3486 3.3631 3.3631 3.4179 3.4179 3.4308 3.4308 3.4795 3.4795 3.5283 3.5283 3.5721 3.5721 4.9626 4.9626 4.9993 4.9993 5.0738 5.0738 5.1193 5.1193 5.1666 5.1666 5.1907 5.1907 5.2238 5.2238 5.2515 5.2515 5.2718 5.2718 5.2898 5.2898 5.3296 5.3296 5.3613 5.3613 5.3974 5.3974 5.4539 5.4539 5.4983 5.4983 5.5274 5.5274 5.5690 5.5690 5.6239 5.6239 5.7226 5.7226 5.7986 5.7986 5.8635 5.8635 5.9756 5.9756 6.0375 6.0375 6.1806 6.1806 6.2325 6.2325 6.3342 6.3342 6.5633 6.5633 6.7642 6.7642 6.8431 6.8431 6.9395 6.9395 8.3057 8.3057 8.3587 8.3587 9.2735 9.2735 9.6283 9.6283 9.7241 9.7241 10.2353 10.2353 10.3385 10.3385 10.5003 10.5003 10.5781 10.5781 11.3092 11.3092 11.4799 11.4799 11.7959 11.7960 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 0.2846 ( 11185 PWs) bands (ev): -8.6653 -8.6650 -8.5262 -8.5260 -6.7965 -6.7814 -6.6825 -6.6701 -6.6148 -6.6099 -6.5401 -6.5320 -6.4978 -6.4907 -6.4491 -6.4412 -2.2990 -2.2989 -2.0873 -2.0867 0.5738 0.5931 0.6697 0.7301 0.8838 0.9313 1.1030 1.1046 1.2306 1.2376 1.2700 1.3166 2.1082 2.1106 2.1434 2.1468 2.4082 2.4174 2.4426 2.4452 2.6971 2.7035 2.7525 2.7562 2.9902 3.0003 3.1296 3.1324 3.2135 3.2179 3.2317 3.2356 3.2898 3.3009 3.3479 3.3532 3.3655 3.3702 3.3881 3.3928 3.4003 3.4036 3.4606 3.4735 4.9704 4.9890 5.0142 5.0291 5.0655 5.0806 5.0858 5.1206 5.1212 5.1536 5.1636 5.1803 5.2099 5.2243 5.2395 5.2417 5.2518 5.2686 5.2864 5.2946 5.3286 5.3324 5.3426 5.3690 5.3784 5.4057 5.4195 5.4325 5.4924 5.5429 5.5601 5.5618 5.6142 5.6323 5.6473 5.7058 5.7350 5.7705 5.7978 5.8049 5.8507 5.8973 5.9151 5.9262 6.1137 6.1285 6.1579 6.1674 6.1861 6.1917 6.2556 6.2657 6.4013 6.4609 6.4950 6.5054 6.5897 6.6181 6.7248 6.7439 8.6599 8.6732 8.7447 8.7494 9.7267 9.7573 9.9085 9.9226 10.0557 10.0774 10.1352 10.2044 10.3641 10.3909 10.5059 10.5619 10.8458 10.8639 11.5540 11.5610 11.5885 11.5959 11.7754 11.7782 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 0.3210-0.0000 ( 11182 PWs) bands (ev): -8.6518 -8.6516 -8.4877 -8.4875 -6.8431 -6.8360 -6.6890 -6.6755 -6.6477 -6.6443 -6.5646 -6.5419 -6.4979 -6.4935 -6.4382 -6.4366 -2.3043 -2.3043 -2.0690 -2.0679 0.6326 0.6411 0.7527 0.7960 0.8491 0.8620 0.9537 1.0103 1.0949 1.1020 1.1591 1.1809 2.2421 2.2541 2.2796 2.2939 2.3625 2.3692 2.4248 2.4295 2.5812 2.6084 2.7464 2.7553 3.1537 3.1551 3.1896 3.1956 3.2646 3.2761 3.2774 3.2870 3.3516 3.3547 3.3814 3.3852 3.4152 3.4189 3.4643 3.4667 3.5487 3.5559 3.5712 3.5719 4.9026 4.9362 4.9783 4.9853 5.0816 5.0830 5.1242 5.1304 5.1382 5.1461 5.1884 5.1922 5.2024 5.2163 5.2476 5.2575 5.2776 5.2887 5.3004 5.3040 5.3231 5.3367 5.3463 5.3660 5.4144 5.4194 5.4386 5.4584 5.4834 5.5005 5.5170 5.5388 5.6159 5.6304 5.7082 5.7230 5.7772 5.7772 5.8306 5.8631 5.8778 5.9084 6.0359 6.0418 6.0746 6.0869 6.1628 6.1702 6.2086 6.2203 6.2629 6.2828 6.4336 6.4652 6.4903 6.5075 6.6271 6.6350 6.7762 6.7919 8.4081 8.4138 8.6257 8.6328 9.2847 9.3135 9.5951 9.6441 9.7053 9.7097 9.8820 9.8878 10.0346 10.0365 10.1138 10.1453 10.8411 10.8546 11.3823 11.3849 11.5518 11.5557 11.5935 11.6163 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 0.3210 0.2846 ( 11170 PWs) bands (ev): -8.5956 -8.5954 -8.5109 -8.5107 -6.8274 -6.8255 -6.7524 -6.7501 -6.6687 -6.6486 -6.5572 -6.5457 -6.5151 -6.5030 -6.4704 -6.4533 -2.1552 -2.1544 -2.0392 -2.0380 0.6798 0.7122 0.7977 0.8650 0.9240 0.9337 1.0213 1.0971 1.1509 1.2320 1.2689 1.3409 2.0351 2.0482 2.1798 2.1872 2.3209 2.3471 2.3883 2.3903 2.5973 2.6045 2.7074 2.7247 3.0027 3.0087 3.1192 3.1275 3.1868 3.1958 3.2586 3.2646 3.3034 3.3160 3.3352 3.3390 3.4025 3.4074 3.4250 3.4307 3.4946 3.5034 3.5173 3.5252 4.9481 4.9643 4.9964 5.0096 5.0435 5.0521 5.0890 5.0985 5.1261 5.1323 5.1653 5.1699 5.1916 5.2135 5.2258 5.2447 5.2633 5.2781 5.2938 5.3093 5.3177 5.3292 5.3468 5.3649 5.3967 5.4341 5.4644 5.4927 5.5152 5.5338 5.5481 5.5772 5.6357 5.6561 5.6915 5.7098 5.7502 5.7859 5.8147 5.8470 5.8978 5.9264 5.9647 5.9751 6.0228 6.0441 6.0564 6.1007 6.1641 6.1849 6.2262 6.2705 6.3944 6.4371 6.4896 6.5043 6.5312 6.5693 6.6157 6.6409 8.5919 8.5981 8.8357 8.8447 9.5144 9.5728 9.6728 9.7003 9.9036 9.9122 10.0397 10.0773 10.3677 10.3955 10.5372 10.5917 11.1480 11.1575 11.3518 11.3720 11.5040 11.5326 11.8027 11.8136 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 ( 11202 PWs) bands (ev): -8.5781 -8.5781 -8.5781 -8.5781 -6.6729 -6.6729 -6.6729 -6.6729 -6.5844 -6.5844 -6.5844 -6.5844 -6.5545 -6.5545 -6.5545 -6.5545 -2.2415 -2.2415 -2.2415 -2.2415 0.6326 0.6326 0.6326 0.6326 1.0455 1.0455 1.0455 1.0455 1.2308 1.2308 1.2308 1.2308 2.1218 2.1218 2.1218 2.1218 2.2698 2.2698 2.2698 2.2698 2.6487 2.6487 2.6487 2.6487 3.1555 3.1555 3.1555 3.1555 3.3629 3.3629 3.3629 3.3629 3.4211 3.4211 3.4211 3.4211 3.4894 3.4894 3.4894 3.4894 3.5855 3.5855 3.5855 3.5855 4.9085 4.9085 4.9085 4.9085 5.1150 5.1150 5.1150 5.1150 5.1928 5.1928 5.1928 5.1928 5.2431 5.2431 5.2431 5.2431 5.3187 5.3187 5.3187 5.3187 5.3513 5.3513 5.3513 5.3513 5.4467 5.4467 5.4467 5.4467 5.6125 5.6125 5.6125 5.6125 5.6818 5.6818 5.6818 5.6818 5.7851 5.7851 5.7851 5.7851 5.8962 5.8962 5.8962 5.8962 6.1079 6.1079 6.1079 6.1079 6.1961 6.1961 6.1961 6.1961 6.6550 6.6550 6.6550 6.6550 6.7453 6.7453 6.7453 6.7453 8.3598 8.3598 8.3598 8.3598 9.4575 9.4575 9.4575 9.4575 9.7559 9.7559 9.7559 9.7559 10.2967 10.2967 10.2967 10.2967 11.3326 11.3326 11.3326 11.3326 11.5217 11.5217 11.5217 11.5217 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 0.2846 ( 11172 PWs) bands (ev): -8.5559 -8.5559 -8.5557 -8.5557 -6.8062 -6.8062 -6.8036 -6.8036 -6.5780 -6.5780 -6.5627 -6.5627 -6.4968 -6.4968 -6.4782 -6.4782 -2.1710 -2.1710 -2.1700 -2.1700 0.6436 0.6436 0.7531 0.7531 1.0266 1.0266 1.1627 1.1627 1.3634 1.3634 1.3843 1.3843 1.9860 1.9860 1.9917 1.9917 2.2472 2.2472 2.2801 2.2801 2.5824 2.5824 2.5858 2.5858 3.1229 3.1229 3.1330 3.1330 3.3052 3.3052 3.3189 3.3189 3.3494 3.3494 3.3627 3.3627 3.4156 3.4156 3.4249 3.4249 3.5505 3.5505 3.5627 3.5627 4.9164 4.9164 4.9396 4.9396 5.0823 5.0823 5.1240 5.1240 5.1764 5.1764 5.2001 5.2001 5.2400 5.2400 5.2635 5.2635 5.2712 5.2712 5.3283 5.3283 5.3609 5.3609 5.3709 5.3709 5.4227 5.4227 5.4926 5.4926 5.5586 5.5586 5.6152 5.6152 5.6491 5.6491 5.6860 5.6860 5.8244 5.8244 5.8514 5.8514 5.9308 5.9308 5.9510 5.9510 6.0263 6.0263 6.0467 6.0467 6.2185 6.2185 6.2562 6.2562 6.3127 6.3127 6.3571 6.3571 6.5305 6.5305 6.5768 6.5768 8.7752 8.7752 8.7909 8.7909 9.5728 9.5728 9.6448 9.6448 10.1205 10.1205 10.1551 10.1551 10.5226 10.5226 10.5446 10.5446 11.1783 11.1783 11.2011 11.2011 11.7557 11.7557 11.7876 11.7876 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 0.3210 0.0000 ( 11186 PWs) bands (ev): -8.5323 -8.5323 -8.5320 -8.5320 -6.8030 -6.8030 -6.7969 -6.7969 -6.5789 -6.5789 -6.5742 -6.5742 -6.5385 -6.5385 -6.5357 -6.5357 -2.1552 -2.1552 -2.1545 -2.1545 0.7231 0.7231 0.7247 0.7247 0.8398 0.8398 0.8402 0.8402 1.3298 1.3298 1.3334 1.3334 2.1756 2.1756 2.1819 2.1819 2.4249 2.4249 2.4282 2.4282 2.6202 2.6202 2.6231 2.6231 3.2400 3.2400 3.2421 3.2421 3.2594 3.2594 3.2628 3.2628 3.4036 3.4036 3.4062 3.4062 3.4643 3.4643 3.4736 3.4736 3.5737 3.5737 3.5748 3.5748 4.8804 4.8804 4.9042 4.9042 5.1326 5.1326 5.1417 5.1417 5.1952 5.1952 5.1952 5.1952 5.2456 5.2456 5.2636 5.2636 5.2920 5.2920 5.3142 5.3142 5.3704 5.3704 5.3955 5.3955 5.4433 5.4433 5.4533 5.4533 5.5991 5.5991 5.6035 5.6035 5.6780 5.6780 5.6939 5.6939 5.7680 5.7680 5.8006 5.8006 6.0276 6.0276 6.0477 6.0477 6.0790 6.0790 6.0955 6.0955 6.2332 6.2332 6.2354 6.2354 6.3124 6.3124 6.3452 6.3452 6.5423 6.5423 6.5633 6.5633 8.5441 8.5441 8.5525 8.5525 9.4348 9.4348 9.4610 9.4610 9.6526 9.6526 9.6591 9.6591 10.0399 10.0399 10.0621 10.0621 11.0378 11.0378 11.0506 11.0506 11.6413 11.6413 11.6464 11.6464 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 =-0.5000 0.3210 0.2846 ( 11176 PWs) bands (ev): -8.5133 -8.5133 -8.5130 -8.5130 -6.7681 -6.7681 -6.7536 -6.7536 -6.6723 -6.6723 -6.6631 -6.6631 -6.5498 -6.5498 -6.5373 -6.5373 -2.0550 -2.0550 -2.0536 -2.0536 0.6853 0.6853 0.7840 0.7840 0.9963 0.9963 1.1052 1.1052 1.4064 1.4064 1.4281 1.4281 1.9802 1.9802 1.9995 1.9995 2.2678 2.2678 2.3008 2.3008 2.6036 2.6036 2.6309 2.6309 3.1433 3.1433 3.1492 3.1492 3.2381 3.2381 3.2468 3.2468 3.3482 3.3482 3.3564 3.3564 3.4440 3.4440 3.4500 3.4500 3.5526 3.5526 3.5668 3.5668 4.9107 4.9107 4.9277 4.9277 5.0701 5.0701 5.1144 5.1144 5.1643 5.1643 5.1846 5.1846 5.2360 5.2360 5.2557 5.2557 5.2813 5.2813 5.3073 5.3073 5.3564 5.3564 5.3712 5.3712 5.4414 5.4414 5.5001 5.5001 5.5888 5.5888 5.6478 5.6478 5.7269 5.7269 5.7727 5.7727 5.7986 5.7986 5.8377 5.8377 5.9348 5.9348 5.9767 5.9767 6.0479 6.0479 6.0846 6.0846 6.1311 6.1311 6.1587 6.1587 6.2537 6.2537 6.2835 6.2835 6.3734 6.3734 6.4252 6.4252 8.8057 8.8057 8.8157 8.8157 9.5833 9.5833 9.6579 9.6579 9.9129 9.9129 9.9891 9.9891 10.3566 10.3566 10.3944 10.3944 11.0850 11.0850 11.1056 11.1056 11.5934 11.5934 11.6106 11.6106 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 7.3278 ev ! total energy = -943.76151781 Ry Harris-Foulkes estimate = -943.76151777 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -373.42075604 Ry hartree contribution = 305.03460973 Ry xc contribution = -333.86263265 Ry ewald contribution = -541.51273885 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file Cu3SbS4.save init_run : 10.28s CPU 5.96s WALL ( 1 calls) electrons : 428.40s CPU 304.15s WALL ( 1 calls) Called by init_run: wfcinit : 8.29s CPU 4.85s WALL ( 1 calls) potinit : 0.26s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 332.06s CPU 253.17s WALL ( 22 calls) sum_band : 79.60s CPU 41.90s WALL ( 22 calls) v_of_rho : 0.43s CPU 0.23s WALL ( 22 calls) v_h : 0.04s CPU 0.02s WALL ( 22 calls) v_xc : 0.40s CPU 0.21s WALL ( 22 calls) newd : 16.01s CPU 8.54s WALL ( 22 calls) mix_rho : 0.54s CPU 0.29s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.82s CPU 0.44s WALL ( 540 calls) cegterg : 318.18s CPU 245.97s WALL ( 264 calls) Called by sum_band: sum_band:bec : 16.88s CPU 8.57s WALL ( 264 calls) addusdens : 3.40s CPU 2.02s WALL ( 22 calls) Called by *egterg: h_psi : 214.62s CPU 151.11s WALL ( 1001 calls) s_psi : 27.13s CPU 21.29s WALL ( 1001 calls) g_psi : 0.10s CPU 0.14s WALL ( 725 calls) cdiaghg : 57.00s CPU 54.77s WALL ( 977 calls) cegterg:over : 9.34s CPU 9.18s WALL ( 725 calls) cegterg:upda : 6.26s CPU 5.34s WALL ( 725 calls) cegterg:last : 2.05s CPU 2.04s WALL ( 264 calls) cdiaghg:chol : 2.04s CPU 2.07s WALL ( 977 calls) cdiaghg:inve : 1.60s CPU 1.59s WALL ( 977 calls) cdiaghg:para : 3.87s CPU 3.74s WALL ( 1954 calls) Called by h_psi: h_psi:vloc : 167.60s CPU 117.36s WALL ( 1001 calls) h_psi:vnl : 46.68s CPU 33.52s WALL ( 1001 calls) add_vuspsi : 25.84s CPU 18.41s WALL ( 1001 calls) General routines calbec : 33.14s CPU 21.41s WALL ( 1265 calls) fft : 1.86s CPU 0.97s WALL ( 676 calls) ffts : 0.28s CPU 0.16s WALL ( 176 calls) fftw : 208.12s CPU 138.24s WALL ( 511676 calls) interpolate : 0.53s CPU 0.29s WALL ( 176 calls) Parallel routines fft_scatter : 146.86s CPU 101.92s WALL ( 512528 calls) PWSCF : 7m28.54s CPU 5m26.06s WALL This run was terminated on: 4:47:54 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=