Program PWSCF v.5.4.0 starts on 22Mar2017 at 2:14:12 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 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 42 28 7 2086 1124 161 Max 43 29 8 2091 1144 170 Sum 3051 2029 561 150355 81805 11931 bravais-lattice index = 14 lattice parameter (alat) = 11.4895 a.u. unit-cell volume = 1943.1744 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 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)= 11.489534 celldm(2)= 1.052632 celldm(3)= 1.217105 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 1.052632 0.000000 ) a(3) = ( 0.000000 0.000000 1.217105 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.950000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.821622 ) 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 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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. # 4 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) Zn 12.00 65.40900 Zn( 1.00) Si 4.00 28.08550 Si( 1.00) Cu 11.00 63.54600 Cu( 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 0.2738739), wk = 0.0555556 k( 3) = ( 0.0000000 0.3166667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3166667 0.2738739), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2738739), wk = 0.1111111 k( 7) = ( 0.2500000 0.3166667 -0.0000000), wk = 0.0555556 k( 8) = ( 0.2500000 0.3166667 0.2738739), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2738739), wk = 0.0555556 k( 11) = ( -0.5000000 0.3166667 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3166667 0.2738739), wk = 0.1111111 k( 13) = ( -0.2500000 0.3166667 -0.0000000), wk = 0.0555556 k( 14) = ( -0.2500000 0.3166667 -0.2738739), 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: 150355 G-vectors FFT dimensions: ( 64, 64, 75) Smooth grid: 81805 G-vectors FFT dimensions: ( 50, 54, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 298, 148) NL pseudopotentials 1.24 Mb ( 149, 544) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2088) G-vector shells 0.01 Mb ( 1065) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.69 Mb ( 298, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 2.46 Mb ( 544, 2, 148) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 123.99088, renormalised to 124.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 11.9 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 = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.06E-04, avg # of iterations = 5.9 total cpu time spent up to now is 43.4 secs total energy = -978.45272423 Ry Harris-Foulkes estimate = -978.63411360 Ry estimated scf accuracy < 0.37206772 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-04, avg # of iterations = 3.1 total cpu time spent up to now is 58.5 secs total energy = -978.50824169 Ry Harris-Foulkes estimate = -978.56774332 Ry estimated scf accuracy < 0.10486266 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-05, avg # of iterations = 3.9 total cpu time spent up to now is 74.4 secs total energy = -978.52594294 Ry Harris-Foulkes estimate = -978.54832117 Ry estimated scf accuracy < 0.04666551 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-05, avg # of iterations = 3.4 total cpu time spent up to now is 88.8 secs total energy = -978.53263497 Ry Harris-Foulkes estimate = -978.54418119 Ry estimated scf accuracy < 0.03182542 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-05, avg # of iterations = 2.0 total cpu time spent up to now is 100.8 secs total energy = -978.53853795 Ry Harris-Foulkes estimate = -978.54039508 Ry estimated scf accuracy < 0.00521121 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-06, avg # of iterations = 4.4 total cpu time spent up to now is 115.4 secs total energy = -978.53937407 Ry Harris-Foulkes estimate = -978.53941002 Ry estimated scf accuracy < 0.00009018 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-08, avg # of iterations = 4.0 total cpu time spent up to now is 131.4 secs total energy = -978.53941044 Ry Harris-Foulkes estimate = -978.53941329 Ry estimated scf accuracy < 0.00001103 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-09, avg # of iterations = 2.9 total cpu time spent up to now is 145.0 secs total energy = -978.53941240 Ry Harris-Foulkes estimate = -978.53941255 Ry estimated scf accuracy < 0.00000057 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-10, avg # of iterations = 3.0 total cpu time spent up to now is 160.1 secs total energy = -978.53941255 Ry Harris-Foulkes estimate = -978.53941271 Ry estimated scf accuracy < 0.00000042 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 173.0 secs total energy = -978.53941261 Ry Harris-Foulkes estimate = -978.53941268 Ry estimated scf accuracy < 0.00000021 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 184.9 secs total energy = -978.53941265 Ry Harris-Foulkes estimate = -978.53941266 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-11, avg # of iterations = 2.1 total cpu time spent up to now is 198.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10193 PWs) bands (ev): -7.7225 -7.7225 -7.0416 -7.0416 -6.1814 -6.1814 -6.1642 -6.1642 -6.1595 -6.1595 -5.8940 -5.8940 -5.8373 -5.8373 -5.8283 -5.8283 -1.1453 -1.1453 -0.8219 -0.8219 0.0301 0.0301 0.0586 0.0586 0.0811 0.0811 0.1486 0.1486 0.3030 0.3030 0.3653 0.3653 0.3883 0.3883 0.4377 0.4377 0.4531 0.4531 0.4927 0.4927 1.0133 1.0133 1.2623 1.2623 1.3910 1.3910 1.7194 1.7194 2.0358 2.0358 2.2467 2.2467 2.4844 2.4844 2.5202 2.5202 2.5815 2.5815 2.7578 2.7578 3.2299 3.2299 3.2908 3.2908 3.4411 3.4411 3.4687 3.4687 3.6867 3.6867 3.8167 3.8167 3.9136 3.9136 3.9591 3.9591 4.0977 4.0977 4.1287 4.1287 4.2468 4.2468 4.4386 4.4386 5.3187 5.3187 5.4423 5.4423 5.5286 5.5286 5.5555 5.5555 5.5906 5.5906 5.6612 5.6612 5.6996 5.6996 5.7652 5.7652 5.8120 5.8120 5.8781 5.8781 5.9107 5.9107 5.9922 5.9922 6.1402 6.1402 6.4156 6.4156 6.5655 6.5655 6.6035 6.6035 7.2340 7.2340 7.2640 7.2640 7.2893 7.2893 7.4468 7.4468 8.7543 8.7543 9.2565 9.2565 9.9591 9.9591 10.5135 10.5135 10.6509 10.6509 10.6605 10.6605 10.8474 10.8474 11.3506 11.3506 11.5080 11.5080 11.7504 11.7504 12.0236 12.0236 12.2899 12.2900 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 0.2739 ( 10224 PWs) bands (ev): -7.5791 -7.5791 -7.2418 -7.2415 -6.2158 -6.2151 -6.0874 -6.0865 -5.9838 -5.9830 -5.9629 -5.9610 -5.9384 -5.9378 -5.8772 -5.8760 -1.0050 -1.0005 -0.8471 -0.8458 0.0290 0.0341 0.0463 0.0569 0.0812 0.1096 0.1474 0.1840 0.3189 0.3387 0.3523 0.3612 0.3837 0.3994 0.4104 0.4242 0.4840 0.4920 0.5170 0.5260 1.1814 1.1947 1.2301 1.2330 1.4832 1.4923 1.8514 1.8605 2.0853 2.0925 2.2218 2.2249 2.3860 2.4042 2.5366 2.5410 2.7696 2.7764 2.8742 2.8852 3.0919 3.0981 3.1301 3.1330 3.3338 3.3377 3.4529 3.4623 3.5839 3.5886 3.7028 3.7051 3.7588 3.7589 3.7848 3.7962 3.9876 3.9878 4.0006 4.0078 4.1415 4.1420 4.1820 4.1974 5.3288 5.3637 5.3979 5.4456 5.4735 5.5084 5.5158 5.5542 5.5930 5.6103 5.6302 5.6381 5.7157 5.7249 5.7545 5.7755 5.7788 5.8697 5.8917 5.9353 5.9615 6.0139 6.1362 6.1888 6.2984 6.3253 6.3681 6.3700 6.6521 6.7226 6.7291 6.7536 6.8258 6.8777 6.9148 6.9470 7.1030 7.1321 7.1705 7.1731 9.7592 9.7657 10.0913 10.0938 10.1878 10.1897 10.6260 10.6260 10.6754 10.6853 10.9570 10.9588 11.0838 11.0890 11.1835 11.1866 11.3993 11.4121 11.8322 11.8437 12.0266 12.0293 12.3728 12.3837 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 0.3167-0.0000 ( 10248 PWs) bands (ev): -7.5518 -7.5517 -7.1325 -7.1319 -6.3803 -6.3800 -6.1569 -6.1568 -6.0845 -6.0820 -5.9110 -5.9072 -5.8567 -5.8566 -5.8455 -5.8452 -1.0749 -1.0743 -0.8275 -0.8220 0.0222 0.0397 0.0526 0.0581 0.0727 0.0816 0.1288 0.1428 0.3024 0.3295 0.3434 0.3723 0.3751 0.3829 0.4199 0.4231 0.4393 0.4429 0.4871 0.4911 1.0266 1.0352 1.4545 1.4624 1.5630 1.5633 1.6097 1.6203 1.8988 1.9091 2.0949 2.0960 2.1116 2.1190 2.6476 2.6569 2.7729 2.7782 2.9215 2.9276 3.2743 3.2906 3.4445 3.4493 3.5105 3.5232 3.5940 3.6089 3.6367 3.6480 3.7293 3.7314 3.9416 3.9525 3.9975 4.0111 4.0148 4.0308 4.1859 4.1907 4.3017 4.3053 4.4078 4.4121 5.3651 5.3685 5.4035 5.4540 5.4702 5.4737 5.5294 5.5390 5.5785 5.5966 5.6336 5.6387 5.6955 5.6956 5.7923 5.8261 5.8613 5.8797 5.8867 5.9079 5.9810 5.9828 6.1377 6.1395 6.2135 6.2574 6.3103 6.3290 6.3744 6.3906 6.6118 6.6398 6.8800 6.9312 7.0790 7.0963 7.1335 7.1520 7.3217 7.3302 9.3490 9.3531 9.5448 9.5479 10.0429 10.0472 10.2428 10.2480 10.5097 10.5169 10.5913 10.5994 10.9411 10.9426 11.0029 11.0119 11.3605 11.3721 11.6256 11.6333 11.8215 11.8248 12.0802 12.0809 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 0.3167 0.2739 ( 10274 PWs) bands (ev): -7.4331 -7.4329 -7.2051 -7.2048 -6.4211 -6.4206 -6.2656 -6.2643 -6.0360 -6.0326 -5.9071 -5.9036 -5.8707 -5.8670 -5.8467 -5.8436 -0.9450 -0.9415 -0.8261 -0.8231 0.0261 0.0375 0.0494 0.0688 0.0753 0.1183 0.1344 0.1694 0.3172 0.3399 0.3417 0.3616 0.3843 0.3950 0.4152 0.4420 0.4610 0.4765 0.4929 0.4981 1.3256 1.3370 1.4431 1.4441 1.6173 1.6212 1.8119 1.8127 2.0091 2.0250 2.1345 2.1398 2.1801 2.1832 2.3957 2.4057 2.7055 2.7111 2.8881 2.8933 2.9795 2.9813 3.1514 3.1608 3.5097 3.5134 3.6011 3.6137 3.6198 3.6373 3.6746 3.6837 3.8279 3.8494 3.8998 3.9129 3.9419 3.9479 4.0222 4.0400 4.2491 4.2605 4.2809 4.2956 5.3307 5.3477 5.3660 5.4243 5.4573 5.4785 5.4923 5.5202 5.5592 5.5891 5.5994 5.6098 5.6486 5.6935 5.7214 5.7422 5.8736 5.9129 5.9631 6.0000 6.1084 6.1300 6.1646 6.2609 6.2717 6.3252 6.3738 6.3976 6.4770 6.5044 6.6016 6.6391 6.7832 6.8420 6.9314 6.9658 7.0182 7.0302 7.0914 7.1291 9.9970 9.9997 10.1148 10.1203 10.2578 10.2680 10.3746 10.3761 10.6926 10.6954 10.9458 10.9494 11.0348 11.0424 11.2224 11.2276 11.4207 11.4265 11.5724 11.5758 11.8759 11.8873 12.3290 12.3353 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 ( 10225 PWs) bands (ev): -7.5953 -7.5953 -7.0607 -7.0607 -6.2550 -6.2550 -6.1264 -6.1264 -6.1125 -6.1125 -5.9598 -5.9598 -5.9242 -5.9242 -5.8761 -5.8761 -1.1424 -1.1424 -0.8649 -0.8649 -0.0059 -0.0059 0.0632 0.0632 0.0864 0.0864 0.1475 0.1475 0.2679 0.2679 0.3765 0.3765 0.4064 0.4064 0.4497 0.4497 0.4716 0.4716 0.5630 0.5630 0.9341 0.9341 1.0383 1.0383 1.4473 1.4473 1.8673 1.8673 1.9159 1.9159 2.0602 2.0602 2.4967 2.4967 2.6550 2.6550 2.7304 2.7304 2.8188 2.8188 3.3486 3.3486 3.3580 3.3580 3.3710 3.3710 3.6202 3.6202 3.7631 3.7631 3.8603 3.8603 3.9564 3.9564 4.0451 4.0451 4.0844 4.0844 4.1949 4.1949 4.3139 4.3139 4.4714 4.4714 5.3940 5.3940 5.4849 5.4849 5.5106 5.5106 5.5719 5.5719 5.6025 5.6025 5.6435 5.6435 5.6843 5.6843 5.7773 5.7773 5.8888 5.8888 5.9045 5.9045 5.9924 5.9924 6.0297 6.0297 6.2643 6.2643 6.2947 6.2947 6.5830 6.5830 6.7079 6.7079 6.7719 6.7719 7.0972 7.0972 7.1828 7.1828 7.3204 7.3204 9.1526 9.1526 9.1715 9.1715 9.9994 9.9994 10.4016 10.4016 10.4129 10.4129 10.9437 10.9437 11.0326 11.0326 11.1315 11.1315 11.4363 11.4363 11.6803 11.6803 11.8077 11.8077 12.3019 12.3019 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 0.2739 ( 10232 PWs) bands (ev): -7.4640 -7.4639 -7.1832 -7.1831 -6.3232 -6.3218 -6.1313 -6.1286 -6.0754 -6.0751 -5.9525 -5.9507 -5.9400 -5.9391 -5.9024 -5.9012 -1.0163 -1.0134 -0.8792 -0.8784 -0.0163 0.0197 0.0369 0.0493 0.0949 0.1241 0.1527 0.1786 0.2727 0.2888 0.3490 0.3567 0.3948 0.4058 0.4507 0.4568 0.4811 0.4942 0.5476 0.5612 1.1958 1.2030 1.2115 1.2152 1.5187 1.5264 1.7925 1.8081 1.9211 1.9270 2.1850 2.1928 2.5098 2.5127 2.5216 2.5306 2.7874 2.7890 2.8678 2.8693 3.0913 3.0922 3.1337 3.1392 3.5342 3.5401 3.5624 3.5640 3.6131 3.6161 3.6581 3.6596 3.9051 3.9085 3.9799 3.9958 4.0844 4.0866 4.1008 4.1167 4.1293 4.1319 4.2206 4.2236 5.3851 5.4337 5.4425 5.4556 5.5011 5.5231 5.5264 5.5562 5.5831 5.5939 5.6151 5.6355 5.7068 5.7396 5.7569 5.8010 5.8480 5.8637 5.9043 5.9520 6.1128 6.1625 6.1764 6.2440 6.3182 6.3522 6.3524 6.3697 6.5360 6.5629 6.6029 6.6521 6.7222 6.7378 6.8243 6.8328 6.9635 6.9962 7.0236 7.0402 9.9128 9.9158 10.0999 10.1078 10.3411 10.3437 10.4593 10.4599 10.7111 10.7145 10.9472 10.9601 11.1854 11.1894 11.2268 11.2313 11.3490 11.3510 11.9028 11.9095 11.9865 11.9894 12.2510 12.2553 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 0.3167-0.0000 ( 10239 PWs) bands (ev): -7.4365 -7.4364 -7.0956 -7.0951 -6.3381 -6.3377 -6.1885 -6.1871 -6.1069 -6.1068 -6.0302 -6.0278 -5.9270 -5.9266 -5.8858 -5.8856 -1.0739 -1.0739 -0.8772 -0.8742 -0.0101 -0.0018 0.0428 0.0580 0.0806 0.0813 0.1370 0.1464 0.2709 0.2872 0.3587 0.3599 0.3867 0.3902 0.4240 0.4328 0.4611 0.4656 0.5237 0.5318 0.9830 0.9849 1.2623 1.2663 1.4348 1.4348 1.7715 1.7720 1.8014 1.8088 2.0257 2.0302 2.5591 2.5670 2.8332 2.8396 2.8496 2.8587 3.0017 3.0088 3.1485 3.1548 3.3280 3.3334 3.5502 3.5566 3.6598 3.6745 3.7933 3.7958 3.8223 3.8274 3.8913 3.8952 4.0006 4.0135 4.1404 4.1449 4.2142 4.2215 4.3724 4.3763 4.4448 4.4520 5.3787 5.4053 5.4515 5.4764 5.5274 5.5326 5.5519 5.5985 5.6053 5.6090 5.6258 5.6509 5.6572 5.6942 5.8181 5.8529 5.8910 5.9193 5.9941 6.0083 6.0362 6.0984 6.1139 6.1278 6.1620 6.1914 6.2279 6.2381 6.5716 6.5767 6.6121 6.6154 6.7118 6.7817 6.8689 6.8708 7.0148 7.0368 7.1735 7.1820 9.3317 9.3331 9.4321 9.4348 9.5934 9.5987 10.1686 10.1719 10.4056 10.4101 10.6176 10.6207 10.6952 10.7013 10.9198 10.9236 11.4742 11.4795 11.7397 11.7409 12.0618 12.0635 12.2037 12.2044 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 0.3167 0.2739 ( 10248 PWs) bands (ev): -7.3293 -7.3291 -7.1420 -7.1417 -6.3464 -6.3461 -6.2298 -6.2290 -6.1620 -6.1600 -6.0292 -6.0274 -5.9476 -5.9453 -5.8970 -5.8947 -0.9546 -0.9494 -0.8599 -0.8539 -0.0282 0.0092 0.0310 0.0511 0.0964 0.1151 0.1507 0.1801 0.2804 0.3056 0.3423 0.3600 0.3997 0.4118 0.4383 0.4462 0.4812 0.4986 0.5553 0.5651 1.2422 1.2454 1.3856 1.3908 1.5474 1.5526 1.7346 1.7397 1.9035 1.9111 2.2386 2.2419 2.4804 2.4845 2.5203 2.5328 2.7420 2.7447 2.8209 2.8323 3.1332 3.1455 3.1740 3.1774 3.4210 3.4266 3.5090 3.5118 3.7000 3.7150 3.7544 3.7683 3.9401 3.9429 3.9942 4.0016 4.0468 4.0567 4.1582 4.1690 4.2684 4.2748 4.3163 4.3292 5.3584 5.3756 5.4242 5.4348 5.4945 5.5118 5.5367 5.5508 5.5591 5.5773 5.6123 5.6295 5.6937 5.7256 5.7663 5.7793 5.8347 5.8865 5.9840 6.0034 6.0615 6.1037 6.1226 6.1572 6.2135 6.2983 6.3802 6.4196 6.4839 6.5165 6.5862 6.6325 6.7571 6.8107 6.8297 6.8474 6.8869 6.9161 6.9715 6.9975 9.6414 9.6490 10.0860 10.0924 10.1897 10.1941 10.4201 10.4286 10.5504 10.5535 10.6980 10.7017 10.9653 10.9665 11.0821 11.0877 11.6210 11.6276 11.8136 11.8255 12.0403 12.0471 12.1952 12.2013 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 ( 10192 PWs) bands (ev): -7.2858 -7.2858 -7.2858 -7.2858 -6.1998 -6.1998 -6.1998 -6.1998 -6.0105 -6.0105 -6.0105 -6.0105 -5.9975 -5.9975 -5.9975 -5.9975 -1.0250 -1.0250 -1.0250 -1.0250 0.0191 0.0191 0.0191 0.0191 0.0827 0.0827 0.0827 0.0827 0.2984 0.2984 0.2984 0.2984 0.4367 0.4367 0.4367 0.4367 0.4951 0.4951 0.4951 0.4951 0.9421 0.9421 0.9421 0.9421 1.7282 1.7282 1.7282 1.7282 2.0979 2.0979 2.0979 2.0979 2.6631 2.6631 2.6631 2.6631 2.7416 2.7416 2.7416 2.7416 3.1715 3.1715 3.1715 3.1715 3.5442 3.5442 3.5442 3.5442 3.8895 3.8895 3.8895 3.8895 4.0522 4.0522 4.0522 4.0522 4.3214 4.3214 4.3214 4.3214 4.4408 4.4408 4.4408 4.4408 5.4443 5.4443 5.4443 5.4443 5.5741 5.5741 5.5741 5.5741 5.6379 5.6379 5.6379 5.6379 5.7351 5.7351 5.7351 5.7351 5.9492 5.9492 5.9492 5.9492 6.0006 6.0006 6.0006 6.0006 6.2585 6.2585 6.2585 6.2585 6.6414 6.6414 6.6414 6.6414 6.9657 6.9657 6.9657 6.9657 7.1181 7.1181 7.1181 7.1181 9.1217 9.1217 9.1217 9.1217 10.1360 10.1360 10.1360 10.1360 10.5300 10.5300 10.5300 10.5300 11.1150 11.1150 11.1150 11.1150 11.5052 11.5052 11.5052 11.5052 12.0405 12.0405 12.0405 12.0406 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 0.2739 ( 10234 PWs) bands (ev): -7.2215 -7.2215 -7.2212 -7.2212 -6.3812 -6.3812 -6.3802 -6.3802 -5.9922 -5.9922 -5.9899 -5.9899 -5.9321 -5.9321 -5.9289 -5.9289 -0.9779 -0.9779 -0.9609 -0.9609 -0.0010 -0.0010 0.0369 0.0369 0.0765 0.0765 0.1193 0.1193 0.2672 0.2672 0.3493 0.3493 0.3870 0.3870 0.4407 0.4407 0.4776 0.4776 0.5637 0.5637 1.1714 1.1714 1.1802 1.1802 1.7626 1.7626 1.7768 1.7768 2.2125 2.2125 2.2190 2.2190 2.4253 2.4253 2.4380 2.4380 2.7671 2.7671 2.7771 2.7771 3.0273 3.0273 3.0368 3.0368 3.5406 3.5406 3.5453 3.5453 3.7380 3.7380 3.7419 3.7419 4.0391 4.0391 4.0483 4.0483 4.0570 4.0570 4.0768 4.0768 4.4352 4.4352 4.4498 4.4498 5.3889 5.3889 5.4555 5.4555 5.5356 5.5356 5.5498 5.5498 5.6109 5.6109 5.6338 5.6338 5.7254 5.7254 5.7338 5.7338 6.0011 6.0011 6.0671 6.0671 6.1669 6.1669 6.2001 6.2001 6.3112 6.3112 6.3369 6.3369 6.5344 6.5344 6.5642 6.5642 6.6577 6.6577 6.6845 6.6845 6.8757 6.8757 6.9370 6.9370 9.8994 9.8995 9.9107 9.9107 10.4208 10.4208 10.4249 10.4249 10.6545 10.6545 10.6577 10.6577 11.3202 11.3202 11.3309 11.3309 11.6311 11.6311 11.6435 11.6435 12.0819 12.0819 12.1015 12.1015 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 0.3167 0.0000 ( 10232 PWs) bands (ev): -7.1838 -7.1838 -7.1834 -7.1833 -6.2941 -6.2941 -6.2937 -6.2937 -6.0776 -6.0776 -6.0773 -6.0773 -5.9915 -5.9915 -5.9914 -5.9914 -0.9949 -0.9949 -0.9940 -0.9940 0.0012 0.0012 0.0068 0.0068 0.0882 0.0882 0.0979 0.0979 0.2871 0.2871 0.3080 0.3080 0.3860 0.3860 0.4076 0.4076 0.4684 0.4684 0.4729 0.4729 1.1462 1.1462 1.1516 1.1516 1.4582 1.4582 1.4609 1.4609 2.1812 2.1812 2.1843 2.1843 2.7024 2.7024 2.7026 2.7026 2.9989 2.9989 3.0063 3.0063 3.2538 3.2538 3.2551 3.2551 3.6288 3.6288 3.6337 3.6338 3.8748 3.8748 3.8801 3.8801 3.9528 3.9528 3.9575 3.9575 4.2812 4.2812 4.2833 4.2833 4.4531 4.4531 4.4620 4.4620 5.3865 5.3866 5.4115 5.4115 5.5808 5.5808 5.5894 5.5894 5.6315 5.6315 5.6531 5.6531 5.7470 5.7470 5.7730 5.7730 5.9295 5.9295 5.9502 5.9502 6.1901 6.1901 6.2384 6.2384 6.2807 6.2807 6.3008 6.3008 6.4973 6.4973 6.5228 6.5228 6.6623 6.6623 6.6719 6.6719 6.9513 6.9513 6.9656 6.9656 9.3831 9.3831 9.3850 9.3850 9.7381 9.7381 9.7385 9.7385 10.4258 10.4258 10.4277 10.4277 10.8352 10.8352 10.8353 10.8353 11.4294 11.4294 11.4326 11.4326 12.1855 12.1856 12.1905 12.1906 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 0.3167 0.2739 ( 10228 PWs) bands (ev): -7.1330 -7.1330 -7.1325 -7.1325 -6.2974 -6.2974 -6.2967 -6.2966 -6.1387 -6.1387 -6.1375 -6.1375 -6.0209 -6.0209 -6.0190 -6.0190 -0.9282 -0.9282 -0.9073 -0.9073 -0.0116 -0.0116 0.0204 0.0204 0.0566 0.0566 0.1442 0.1442 0.3039 0.3039 0.3323 0.3323 0.3943 0.3943 0.4164 0.4164 0.5161 0.5161 0.6115 0.6115 1.2424 1.2424 1.2493 1.2493 1.6351 1.6351 1.6441 1.6441 2.1415 2.1415 2.1526 2.1526 2.5714 2.5714 2.5764 2.5764 2.8541 2.8541 2.8648 2.8648 3.1255 3.1255 3.1317 3.1317 3.5741 3.5741 3.5856 3.5856 3.7369 3.7369 3.7530 3.7530 3.9919 3.9919 4.0030 4.0030 4.2086 4.2086 4.2169 4.2169 4.3773 4.3773 4.3831 4.3831 5.3621 5.3621 5.4082 5.4082 5.4991 5.4991 5.5523 5.5523 5.5761 5.5761 5.6285 5.6285 5.6865 5.6865 5.7383 5.7383 6.0004 6.0004 6.0829 6.0829 6.1908 6.1908 6.2160 6.2160 6.3115 6.3115 6.3448 6.3448 6.4168 6.4168 6.4559 6.4559 6.6366 6.6366 6.6677 6.6677 6.7489 6.7489 6.7950 6.7950 9.8738 9.8738 9.8810 9.8810 10.2682 10.2682 10.2778 10.2778 10.5453 10.5453 10.5548 10.5548 11.0226 11.0226 11.0250 11.0250 11.6743 11.6743 11.6904 11.6904 12.0255 12.0255 12.0335 12.0336 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 0.3167-0.0000 ( 10239 PWs) bands (ev): -7.4365 -7.4364 -7.0956 -7.0951 -6.3381 -6.3377 -6.1885 -6.1871 -6.1069 -6.1068 -6.0302 -6.0278 -5.9270 -5.9266 -5.8858 -5.8856 -1.0739 -1.0739 -0.8772 -0.8742 -0.0101 -0.0018 0.0428 0.0580 0.0806 0.0813 0.1370 0.1464 0.2709 0.2872 0.3587 0.3599 0.3867 0.3902 0.4240 0.4328 0.4611 0.4656 0.5237 0.5318 0.9830 0.9849 1.2623 1.2663 1.4348 1.4348 1.7715 1.7720 1.8014 1.8088 2.0257 2.0302 2.5591 2.5670 2.8332 2.8396 2.8496 2.8587 3.0017 3.0088 3.1485 3.1548 3.3280 3.3334 3.5502 3.5566 3.6598 3.6745 3.7933 3.7958 3.8223 3.8274 3.8913 3.8952 4.0006 4.0135 4.1404 4.1449 4.2142 4.2215 4.3724 4.3763 4.4448 4.4520 5.3787 5.4053 5.4515 5.4764 5.5274 5.5326 5.5519 5.5985 5.6053 5.6090 5.6258 5.6509 5.6572 5.6942 5.8181 5.8529 5.8910 5.9193 5.9941 6.0083 6.0363 6.0984 6.1139 6.1278 6.1620 6.1914 6.2279 6.2381 6.5716 6.5767 6.6121 6.6154 6.7118 6.7817 6.8689 6.8708 7.0148 7.0368 7.1735 7.1820 9.3317 9.3331 9.4321 9.4348 9.5934 9.5987 10.1686 10.1719 10.4056 10.4101 10.6176 10.6207 10.6952 10.7013 10.9198 10.9236 11.4742 11.4795 11.7397 11.7409 12.0618 12.0635 12.2037 12.2044 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 0.3167-0.2739 ( 10248 PWs) bands (ev): -7.3293 -7.3291 -7.1420 -7.1417 -6.3464 -6.3461 -6.2298 -6.2290 -6.1620 -6.1600 -6.0292 -6.0274 -5.9476 -5.9453 -5.8970 -5.8947 -0.9546 -0.9494 -0.8599 -0.8539 -0.0282 0.0092 0.0310 0.0511 0.0964 0.1151 0.1507 0.1801 0.2804 0.3056 0.3423 0.3600 0.3997 0.4118 0.4383 0.4462 0.4812 0.4986 0.5553 0.5651 1.2422 1.2454 1.3856 1.3908 1.5474 1.5526 1.7346 1.7397 1.9035 1.9111 2.2386 2.2419 2.4804 2.4845 2.5203 2.5328 2.7420 2.7447 2.8209 2.8323 3.1332 3.1455 3.1740 3.1774 3.4210 3.4266 3.5090 3.5118 3.7000 3.7150 3.7543 3.7683 3.9401 3.9429 3.9942 4.0016 4.0468 4.0567 4.1582 4.1690 4.2684 4.2748 4.3163 4.3292 5.3584 5.3756 5.4242 5.4348 5.4945 5.5118 5.5367 5.5508 5.5591 5.5773 5.6123 5.6295 5.6937 5.7256 5.7663 5.7793 5.8347 5.8865 5.9840 6.0034 6.0615 6.1037 6.1226 6.1572 6.2135 6.2983 6.3802 6.4196 6.4839 6.5165 6.5862 6.6325 6.7571 6.8107 6.8297 6.8474 6.8869 6.9161 6.9715 6.9975 9.6414 9.6490 10.0860 10.0924 10.1897 10.1941 10.4201 10.4286 10.5504 10.5535 10.6980 10.7017 10.9653 10.9665 11.0820 11.0877 11.6210 11.6276 11.8136 11.8255 12.0403 12.0471 12.1952 12.2012 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 8.0007 ev ! total energy = -978.53941265 Ry Harris-Foulkes estimate = -978.53941265 Ry estimated scf accuracy < 8.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -412.11162267 Ry hartree contribution = 325.29560599 Ry xc contribution = -326.66407607 Ry ewald contribution = -565.05931990 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file ZnSixCuS2x2.save init_run : 12.00s CPU 6.70s WALL ( 1 calls) electrons : 268.30s CPU 186.31s WALL ( 1 calls) Called by init_run: wfcinit : 9.55s CPU 5.35s WALL ( 1 calls) potinit : 0.28s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 208.12s CPU 154.55s WALL ( 13 calls) sum_band : 49.89s CPU 26.24s WALL ( 13 calls) v_of_rho : 0.29s CPU 0.14s WALL ( 13 calls) v_h : 0.03s CPU 0.01s WALL ( 13 calls) v_xc : 0.26s CPU 0.13s WALL ( 13 calls) newd : 10.23s CPU 5.42s WALL ( 13 calls) mix_rho : 0.30s CPU 0.16s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.29s WALL ( 378 calls) cegterg : 199.26s CPU 149.98s WALL ( 182 calls) Called by sum_band: sum_band:bec : 11.64s CPU 5.89s WALL ( 182 calls) addusdens : 2.82s CPU 1.66s WALL ( 13 calls) Called by *egterg: h_psi : 129.53s CPU 86.94s WALL ( 786 calls) s_psi : 19.55s CPU 14.46s WALL ( 786 calls) g_psi : 0.10s CPU 0.08s WALL ( 590 calls) cdiaghg : 40.77s CPU 38.66s WALL ( 758 calls) cegterg:over : 5.51s CPU 5.52s WALL ( 590 calls) cegterg:upda : 4.26s CPU 3.46s WALL ( 590 calls) cegterg:last : 1.30s CPU 1.31s WALL ( 182 calls) cdiaghg:chol : 1.54s CPU 1.60s WALL ( 758 calls) cdiaghg:inve : 1.38s CPU 1.24s WALL ( 758 calls) cdiaghg:para : 2.92s CPU 2.81s WALL ( 1516 calls) Called by h_psi: h_psi:vloc : 96.69s CPU 64.22s WALL ( 786 calls) h_psi:vnl : 32.65s CPU 22.57s WALL ( 786 calls) add_vuspsi : 18.57s CPU 12.63s WALL ( 786 calls) General routines calbec : 22.17s CPU 14.08s WALL ( 968 calls) fft : 0.96s CPU 0.53s WALL ( 397 calls) ffts : 0.15s CPU 0.08s WALL ( 104 calls) fftw : 118.42s CPU 75.11s WALL ( 347868 calls) interpolate : 0.32s CPU 0.17s WALL ( 104 calls) Parallel routines fft_scatter : 80.93s CPU 53.68s WALL ( 348369 calls) PWSCF : 4m50.13s CPU 3m26.56s WALL This run was terminated on: 2:17:39 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=