Program PWSCF v.5.4.0 starts on 22Mar2017 at 3:25:27 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 43 29 8 2185 1181 168 Max 44 30 9 2194 1207 174 Sum 3137 2099 577 157615 85855 12385 bravais-lattice index = 14 lattice parameter (alat) = 11.6407 a.u. unit-cell volume = 2035.0545 (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)= 11.640712 celldm(2)= 1.056818 celldm(3)= 1.220779 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 1.056818 0.000000 ) a(3) = ( 0.000000 0.000000 1.220779 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.946237 -0.000000 ) b(3) = ( 0.000000 0.000000 0.819149 ) 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 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 PseudoPot. # 4 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ge 4.00 72.64000 Ge( 1.00) Cu 11.00 63.54600 Cu( 1.00) Zn 12.00 65.40900 Zn( 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 0.2730496), wk = 0.0555556 k( 3) = ( 0.0000000 0.3154122 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3154122 0.2730496), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2730496), wk = 0.1111111 k( 7) = ( 0.2500000 0.3154122 -0.0000000), wk = 0.0555556 k( 8) = ( 0.2500000 0.3154122 0.2730496), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2730496), wk = 0.0555556 k( 11) = ( -0.5000000 0.3154122 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3154122 0.2730496), wk = 0.1111111 k( 13) = ( -0.2500000 0.3154122 -0.0000000), wk = 0.0555556 k( 14) = ( -0.2500000 0.3154122 -0.2730496), 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: 157615 G-vectors FFT dimensions: ( 64, 72, 75) Smooth grid: 85855 G-vectors FFT dimensions: ( 54, 54, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 316, 148) NL pseudopotentials 1.22 Mb ( 158, 504) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2194) G-vector shells 0.01 Mb ( 1119) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.85 Mb ( 316, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 2.28 Mb ( 504, 2, 148) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 123.99058, 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: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.96E-04, avg # of iterations = 3.9 total cpu time spent up to now is 40.6 secs total energy = -979.00931694 Ry Harris-Foulkes estimate = -979.25704251 Ry estimated scf accuracy < 0.43409534 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 4.2 total cpu time spent up to now is 60.2 secs total energy = -979.02898081 Ry Harris-Foulkes estimate = -979.21737732 Ry estimated scf accuracy < 0.35141124 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-04, avg # of iterations = 2.6 total cpu time spent up to now is 75.4 secs total energy = -979.09655576 Ry Harris-Foulkes estimate = -979.18569007 Ry estimated scf accuracy < 0.25343843 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 2.0 total cpu time spent up to now is 88.1 secs total energy = -979.13553635 Ry Harris-Foulkes estimate = -979.14305669 Ry estimated scf accuracy < 0.01668775 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-05, avg # of iterations = 5.9 total cpu time spent up to now is 108.3 secs total energy = -979.14032451 Ry Harris-Foulkes estimate = -979.14172390 Ry estimated scf accuracy < 0.00329822 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 5.9 total cpu time spent up to now is 127.7 secs total energy = -979.14091787 Ry Harris-Foulkes estimate = -979.14101328 Ry estimated scf accuracy < 0.00020112 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-07, avg # of iterations = 2.0 total cpu time spent up to now is 141.4 secs total energy = -979.14096456 Ry Harris-Foulkes estimate = -979.14096822 Ry estimated scf accuracy < 0.00001040 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-09, avg # of iterations = 3.0 total cpu time spent up to now is 158.3 secs total energy = -979.14096759 Ry Harris-Foulkes estimate = -979.14096906 Ry estimated scf accuracy < 0.00000367 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-09, avg # of iterations = 2.0 total cpu time spent up to now is 172.4 secs total energy = -979.14096820 Ry Harris-Foulkes estimate = -979.14096853 Ry estimated scf accuracy < 0.00000092 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-10, avg # of iterations = 2.1 total cpu time spent up to now is 185.5 secs total energy = -979.14096830 Ry Harris-Foulkes estimate = -979.14096848 Ry estimated scf accuracy < 0.00000055 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-10, avg # of iterations = 2.1 total cpu time spent up to now is 198.7 secs total energy = -979.14096840 Ry Harris-Foulkes estimate = -979.14096841 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-11, avg # of iterations = 2.8 total cpu time spent up to now is 214.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10745 PWs) bands (ev): -8.1197 -8.1197 -7.5240 -7.5240 -6.5167 -6.5167 -6.5086 -6.5086 -6.4962 -6.4962 -6.2282 -6.2282 -6.2171 -6.2171 -6.1896 -6.1896 -2.0597 -2.0597 -1.6756 -1.6756 -0.3643 -0.3643 -0.3585 -0.3585 -0.3362 -0.3362 -0.2729 -0.2729 -0.0798 -0.0798 -0.0473 -0.0473 -0.0224 -0.0224 0.0246 0.0246 0.0378 0.0378 0.0774 0.0774 0.6531 0.6531 0.9609 0.9609 1.1498 1.1498 1.3975 1.3975 1.7384 1.7384 1.9764 1.9764 2.1104 2.1104 2.1797 2.1797 2.2432 2.2432 2.4887 2.4887 2.9599 2.9599 2.9719 2.9719 3.1951 3.1951 3.2028 3.2028 3.3001 3.3001 3.4883 3.4883 3.5719 3.5719 3.7013 3.7013 3.7132 3.7132 3.8042 3.8042 3.9132 3.9132 4.0237 4.0237 4.9448 4.9448 5.0788 5.0788 5.1675 5.1675 5.1857 5.1857 5.2314 5.2314 5.2737 5.2737 5.3403 5.3403 5.3972 5.3972 5.4430 5.4430 5.4593 5.4593 5.4980 5.4980 5.5963 5.5963 5.7591 5.7591 6.0089 6.0089 6.1650 6.1650 6.1697 6.1697 6.7652 6.7652 6.8295 6.8295 6.8733 6.8733 7.0225 7.0225 7.6996 7.6996 8.2796 8.2796 9.5405 9.5405 9.8881 9.8881 9.9954 9.9954 10.2706 10.2706 10.3576 10.3576 10.7529 10.7529 11.0706 11.0706 11.3813 11.3813 11.5237 11.5237 11.8336 11.8336 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 0.2730 ( 10729 PWs) bands (ev): -7.9876 -7.9875 -7.6881 -7.6878 -6.5718 -6.5689 -6.4384 -6.4378 -6.3494 -6.3477 -6.3068 -6.3012 -6.2970 -6.2943 -6.2271 -6.2242 -1.9030 -1.9001 -1.7147 -1.7130 -0.3730 -0.3657 -0.3634 -0.3555 -0.3324 -0.3016 -0.2777 -0.2453 -0.0759 -0.0585 -0.0571 -0.0441 -0.0248 -0.0132 -0.0082 0.0179 0.0679 0.0700 0.0867 0.0982 0.8704 0.8772 0.9526 0.9668 1.2056 1.2104 1.5233 1.5266 1.7428 1.7455 1.8925 1.9156 2.0049 2.0196 2.2169 2.2214 2.4514 2.4556 2.6043 2.6209 2.7789 2.7941 2.8523 2.8541 3.0233 3.0260 3.1690 3.1780 3.2728 3.2775 3.3312 3.3410 3.4392 3.4432 3.4842 3.4961 3.6928 3.6997 3.7153 3.7217 3.7573 3.7573 3.7968 3.8181 4.9676 5.0074 5.0360 5.0850 5.1148 5.1506 5.1591 5.1931 5.2314 5.2447 5.2703 5.2764 5.3542 5.3625 5.3744 5.3855 5.3881 5.4866 5.5130 5.5542 5.5799 5.6380 5.7188 5.7385 5.8661 5.8668 5.9556 5.9585 6.2308 6.2986 6.3001 6.3261 6.3755 6.4126 6.4400 6.4549 6.6777 6.7092 6.7454 6.7476 8.6284 8.6381 8.9313 8.9324 9.7308 9.7373 10.0886 10.1009 10.2777 10.2920 10.3433 10.3454 10.6126 10.6228 10.7303 10.7417 10.9843 11.0282 11.4057 11.4412 11.5825 11.5956 11.8600 11.8865 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 0.3154-0.0000 ( 10726 PWs) bands (ev): -7.9697 -7.9696 -7.6036 -7.6031 -6.6970 -6.6960 -6.4877 -6.4876 -6.4387 -6.4342 -6.2599 -6.2531 -6.2288 -6.2284 -6.2056 -6.2051 -1.9652 -1.9646 -1.7109 -1.7082 -0.3713 -0.3707 -0.3601 -0.3486 -0.3433 -0.3403 -0.2906 -0.2828 -0.0817 -0.0793 -0.0574 -0.0495 -0.0309 -0.0191 0.0098 0.0158 0.0273 0.0304 0.0693 0.0711 0.6991 0.6993 1.1232 1.1280 1.2750 1.2758 1.3195 1.3203 1.6142 1.6151 1.7902 1.8029 1.8550 1.8616 2.3984 2.4075 2.4618 2.4720 2.5636 2.5717 2.9700 2.9982 3.1132 3.1146 3.2148 3.2255 3.2870 3.3025 3.3443 3.3544 3.3741 3.3752 3.6140 3.6181 3.6424 3.6434 3.6886 3.7086 3.8853 3.8868 3.9152 3.9224 4.0289 4.0390 4.9628 4.9834 5.0346 5.0929 5.1035 5.1069 5.1661 5.1734 5.2001 5.2402 5.2664 5.2733 5.3034 5.3227 5.4207 5.4493 5.4549 5.4812 5.4935 5.5040 5.5881 5.5928 5.7399 5.7461 5.8030 5.8309 5.8971 5.8987 5.9981 6.0158 6.1280 6.1757 6.4337 6.4788 6.6387 6.6643 6.6667 6.6753 6.8740 6.8853 8.3446 8.3486 8.5356 8.5428 9.4263 9.4568 9.5924 9.6182 9.9785 9.9914 10.2356 10.2420 10.6061 10.6146 10.6282 10.6339 10.8306 10.8589 11.1383 11.1580 11.3146 11.3186 11.6457 11.6593 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 0.3154 0.2730 ( 10721 PWs) bands (ev): -7.8629 -7.8627 -7.6663 -7.6660 -6.7390 -6.7383 -6.5983 -6.5964 -6.3918 -6.3850 -6.2764 -6.2709 -6.2194 -6.2132 -6.2066 -6.2012 -1.8308 -1.8284 -1.7078 -1.7056 -0.3760 -0.3723 -0.3606 -0.3481 -0.3326 -0.2995 -0.2902 -0.2626 -0.0806 -0.0647 -0.0611 -0.0564 -0.0208 -0.0147 -0.0036 0.0347 0.0459 0.0549 0.0695 0.0730 0.9854 0.9990 1.1548 1.1728 1.3204 1.3270 1.4868 1.4913 1.6737 1.6873 1.8199 1.8286 1.8872 1.9085 2.1301 2.1426 2.3938 2.3987 2.5202 2.5244 2.6800 2.6864 2.8707 2.8777 3.1850 3.1862 3.2895 3.3015 3.3350 3.3535 3.3750 3.3800 3.5256 3.5382 3.5497 3.5538 3.6378 3.6526 3.7298 3.7525 3.8432 3.8517 3.9030 3.9173 4.9632 4.9875 5.0026 5.0620 5.0897 5.1112 5.1204 5.1526 5.1907 5.2165 5.2422 5.2451 5.2769 5.3288 5.3367 5.3560 5.4711 5.5108 5.5756 5.6110 5.7261 5.7522 5.7636 5.8360 5.8603 5.9014 5.9338 5.9540 6.0291 6.0594 6.1777 6.2237 6.3299 6.3959 6.4950 6.5399 6.5418 6.5605 6.6495 6.6879 8.8275 8.8363 8.9274 8.9317 9.6608 9.6779 9.9606 9.9641 10.2725 10.2794 10.5069 10.5430 10.5743 10.6053 10.8609 10.9033 10.9922 11.0071 11.0784 11.0868 11.3835 11.4197 11.8217 11.8304 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 ( 10715 PWs) bands (ev): -8.0005 -8.0005 -7.5344 -7.5344 -6.6131 -6.6131 -6.4599 -6.4599 -6.4454 -6.4454 -6.3441 -6.3441 -6.2583 -6.2583 -6.2331 -6.2331 -2.0292 -2.0292 -1.7184 -1.7184 -0.4006 -0.4005 -0.3470 -0.3470 -0.3292 -0.3292 -0.2741 -0.2741 -0.1202 -0.1202 -0.0326 -0.0326 -0.0019 -0.0019 0.0328 0.0328 0.0543 0.0543 0.1032 0.1032 0.6391 0.6391 0.7330 0.7330 1.1914 1.1914 1.5857 1.5857 1.6255 1.6255 1.7379 1.7379 2.1800 2.1800 2.3869 2.3869 2.4174 2.4174 2.5248 2.5248 3.0479 3.0479 3.0625 3.0625 3.0817 3.0817 3.3300 3.3300 3.3878 3.3878 3.5104 3.5104 3.6138 3.6138 3.7256 3.7256 3.7275 3.7275 3.8305 3.8305 3.9661 3.9661 4.0756 4.0756 5.0154 5.0154 5.1108 5.1108 5.1499 5.1499 5.2027 5.2027 5.2298 5.2298 5.2686 5.2686 5.3177 5.3177 5.3977 5.3977 5.4856 5.4856 5.5120 5.5120 5.5912 5.5912 5.6411 5.6411 5.8680 5.8680 5.8885 5.8885 6.1518 6.1518 6.2918 6.2918 6.3135 6.3135 6.6936 6.6936 6.7051 6.7051 6.8930 6.8930 8.1449 8.1449 8.2161 8.2161 9.3949 9.3949 9.8587 9.8587 9.9071 9.9071 10.2861 10.2861 10.5521 10.5521 10.6720 10.6720 11.0169 11.0169 11.3310 11.3310 11.4351 11.4351 11.7781 11.7783 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 0.2730 ( 10709 PWs) bands (ev): -7.8808 -7.8807 -7.6358 -7.6356 -6.6736 -6.6708 -6.4998 -6.4968 -6.4242 -6.4235 -6.2992 -6.2943 -6.2892 -6.2882 -6.2530 -6.2514 -1.8914 -1.8894 -1.7381 -1.7375 -0.4132 -0.3796 -0.3643 -0.3598 -0.3148 -0.2953 -0.2663 -0.2541 -0.1204 -0.0989 -0.0525 -0.0468 -0.0123 -0.0062 0.0350 0.0437 0.0568 0.0664 0.1001 0.1121 0.8916 0.8948 0.8971 0.9013 1.2553 1.2556 1.4942 1.4988 1.6121 1.6132 1.8658 1.8689 2.2053 2.2070 2.2169 2.2295 2.4862 2.4888 2.5940 2.5955 2.7923 2.7925 2.8384 2.8437 3.1908 3.1998 3.2556 3.2573 3.3084 3.3133 3.3187 3.3250 3.5638 3.5686 3.6381 3.6568 3.7119 3.7122 3.7358 3.7546 3.7945 3.7967 3.8555 3.8560 5.0174 5.0686 5.0789 5.0945 5.1355 5.1541 5.1643 5.1906 5.2229 5.2230 5.2433 5.2715 5.3249 5.3515 5.3698 5.4140 5.4798 5.4930 5.5323 5.5787 5.7104 5.7605 5.7741 5.8127 5.8946 5.9171 5.9329 5.9439 6.1186 6.1398 6.1795 6.2212 6.2749 6.2795 6.3941 6.3994 6.5345 6.5634 6.5962 6.6139 8.7345 8.7377 8.8782 8.8859 9.8505 9.8588 10.0808 10.0926 10.2644 10.2684 10.3221 10.3528 10.7119 10.7486 10.7520 10.7522 10.9326 10.9560 11.4781 11.4990 11.5059 11.5136 11.8430 11.8471 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 0.3154-0.0000 ( 10721 PWs) bands (ev): -7.8629 -7.8628 -7.5700 -7.5696 -6.6506 -6.6489 -6.5433 -6.5410 -6.4423 -6.4423 -6.3929 -6.3897 -6.2824 -6.2805 -6.2422 -6.2420 -1.9461 -1.9458 -1.7423 -1.7406 -0.4083 -0.4016 -0.3648 -0.3512 -0.3329 -0.3326 -0.2840 -0.2791 -0.1225 -0.1070 -0.0486 -0.0459 -0.0180 -0.0092 0.0169 0.0217 0.0441 0.0489 0.0768 0.0853 0.6791 0.6832 0.9378 0.9404 1.1539 1.1540 1.4943 1.5110 1.5353 1.5402 1.7148 1.7341 2.2563 2.2696 2.5492 2.5557 2.5726 2.5731 2.6856 2.6930 2.8492 2.8606 3.0166 3.0234 3.2276 3.2361 3.3512 3.3633 3.4382 3.4402 3.4595 3.4648 3.5568 3.5624 3.6488 3.6640 3.7900 3.7939 3.8965 3.9013 4.0039 4.0080 4.0704 4.0795 4.9819 5.0158 5.0837 5.1112 5.1559 5.1689 5.1779 5.2174 5.2348 5.2354 5.2504 5.2765 5.2864 5.3241 5.4271 5.4608 5.4967 5.5231 5.5904 5.6081 5.6272 5.7016 5.7080 5.7230 5.7379 5.7658 5.8117 5.8294 6.1358 6.1605 6.1816 6.2119 6.2773 6.3442 6.4371 6.4388 6.5630 6.5777 6.7253 6.7369 8.2985 8.3035 8.4426 8.4426 9.0544 9.0589 9.6794 9.6845 9.9562 9.9599 10.0508 10.0629 10.3178 10.3252 10.3541 10.3588 11.0250 11.0339 11.3061 11.3239 11.5631 11.5899 11.8209 11.8241 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 0.3154 0.2730 ( 10725 PWs) bands (ev): -7.7674 -7.7673 -7.6085 -7.6082 -6.6729 -6.6719 -6.5703 -6.5681 -6.5101 -6.5061 -6.3912 -6.3875 -6.2916 -6.2878 -6.2522 -6.2481 -1.8194 -1.8158 -1.7207 -1.7170 -0.4230 -0.3904 -0.3685 -0.3599 -0.3158 -0.3036 -0.2739 -0.2560 -0.1108 -0.0974 -0.0569 -0.0446 -0.0132 0.0055 0.0246 0.0328 0.0460 0.0648 0.1043 0.1089 0.9177 0.9266 1.0605 1.0661 1.2737 1.2787 1.4480 1.4634 1.6229 1.6325 1.9267 1.9448 2.1857 2.1948 2.2308 2.2486 2.4271 2.4338 2.5108 2.5267 2.8072 2.8252 2.8700 2.8752 3.1090 3.1170 3.1839 3.1865 3.3892 3.4034 3.4289 3.4430 3.6176 3.6284 3.6488 3.6611 3.7130 3.7284 3.8167 3.8340 3.8722 3.8819 3.9420 3.9584 4.9928 4.9977 5.0570 5.0729 5.1185 5.1337 5.1729 5.1783 5.1862 5.2061 5.2385 5.2564 5.3063 5.3395 5.3773 5.3869 5.4519 5.5067 5.5935 5.6151 5.6644 5.7083 5.7235 5.7562 5.8017 5.8835 5.9606 5.9964 6.0541 6.0813 6.1812 6.2317 6.3111 6.3701 6.3868 6.4010 6.4321 6.4568 6.5211 6.5532 8.6241 8.6306 8.8765 8.8841 9.5965 9.6126 9.9368 9.9654 10.0827 10.1089 10.2825 10.2909 10.5023 10.5333 10.6240 10.6554 11.2020 11.2127 11.3385 11.3503 11.5559 11.5687 11.7261 11.7454 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 ( 10754 PWs) bands (ev): -7.7192 -7.7192 -7.7192 -7.7192 -6.5796 -6.5796 -6.5796 -6.5796 -6.3472 -6.3472 -6.3472 -6.3472 -6.3408 -6.3408 -6.3408 -6.3408 -1.8839 -1.8839 -1.8839 -1.8839 -0.3821 -0.3821 -0.3821 -0.3821 -0.3251 -0.3251 -0.3251 -0.3251 -0.0985 -0.0985 -0.0985 -0.0985 0.0266 0.0266 0.0266 0.0266 0.0639 0.0639 0.0639 0.0639 0.6366 0.6366 0.6366 0.6366 1.4471 1.4471 1.4472 1.4472 1.7948 1.7948 1.7948 1.7948 2.3761 2.3761 2.3761 2.3761 2.4700 2.4700 2.4700 2.4700 2.8934 2.8934 2.8934 2.8934 3.2165 3.2165 3.2165 3.2165 3.5397 3.5397 3.5397 3.5397 3.7085 3.7085 3.7085 3.7085 3.9221 3.9221 3.9221 3.9221 4.0674 4.0674 4.0674 4.0674 5.0651 5.0651 5.0651 5.0651 5.2039 5.2039 5.2039 5.2039 5.2672 5.2672 5.2672 5.2672 5.3450 5.3450 5.3450 5.3450 5.5509 5.5509 5.5509 5.5509 5.6211 5.6211 5.6211 5.6211 5.8408 5.8408 5.8408 5.8408 6.2148 6.2148 6.2149 6.2149 6.5325 6.5325 6.5325 6.5325 6.6830 6.6830 6.6830 6.6830 8.1477 8.1477 8.1477 8.1477 9.4625 9.4625 9.4625 9.4625 10.0329 10.0329 10.0329 10.0329 10.6867 10.6867 10.6867 10.6867 11.2170 11.2170 11.2170 11.2170 11.4715 11.4715 11.4715 11.4715 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 0.2730 ( 10688 PWs) bands (ev): -7.6654 -7.6654 -7.6651 -7.6650 -6.7329 -6.7329 -6.7316 -6.7316 -6.3431 -6.3431 -6.3377 -6.3377 -6.2823 -6.2823 -6.2758 -6.2757 -1.8277 -1.8277 -1.8192 -1.8192 -0.4016 -0.4016 -0.3692 -0.3692 -0.3265 -0.3265 -0.2888 -0.2888 -0.1227 -0.1227 -0.0520 -0.0520 -0.0176 -0.0175 0.0259 0.0259 0.0514 0.0514 0.1201 0.1201 0.8449 0.8449 0.8522 0.8522 1.4677 1.4677 1.4758 1.4758 1.9024 1.9024 1.9101 1.9101 2.1670 2.1670 2.1792 2.1792 2.4685 2.4685 2.4932 2.4932 2.7409 2.7409 2.7532 2.7532 3.2231 3.2231 3.2293 3.2293 3.4154 3.4154 3.4241 3.4241 3.6555 3.6555 3.6713 3.6713 3.7180 3.7180 3.7423 3.7423 4.0130 4.0130 4.0268 4.0268 5.0194 5.0194 5.0774 5.0774 5.1711 5.1711 5.1810 5.1810 5.2367 5.2367 5.2592 5.2592 5.3463 5.3463 5.3540 5.3540 5.6170 5.6170 5.6838 5.6838 5.7741 5.7741 5.8091 5.8091 5.8976 5.8976 5.9185 5.9185 6.1245 6.1245 6.1482 6.1482 6.2170 6.2170 6.2435 6.2435 6.4269 6.4269 6.4854 6.4854 8.7414 8.7414 8.7517 8.7517 9.9132 9.9132 9.9339 9.9339 10.2006 10.2006 10.2278 10.2278 10.8148 10.8148 10.8391 10.8391 11.2373 11.2373 11.2487 11.2487 11.6845 11.6845 11.7157 11.7157 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 0.3154 0.0000 ( 10698 PWs) bands (ev): -7.6390 -7.6390 -7.6387 -7.6386 -6.6334 -6.6334 -6.6322 -6.6322 -6.4291 -6.4291 -6.4272 -6.4272 -6.3378 -6.3378 -6.3378 -6.3378 -1.8503 -1.8503 -1.8498 -1.8498 -0.3988 -0.3987 -0.3953 -0.3953 -0.3224 -0.3224 -0.3172 -0.3172 -0.1068 -0.1068 -0.0895 -0.0895 -0.0109 -0.0109 0.0083 0.0084 0.0483 0.0484 0.0516 0.0516 0.8103 0.8103 0.8153 0.8153 1.1800 1.1800 1.1823 1.1823 1.8991 1.8991 1.9107 1.9107 2.4258 2.4258 2.4411 2.4411 2.7128 2.7128 2.7193 2.7193 2.9465 2.9465 2.9528 2.9528 3.3035 3.3035 3.3036 3.3036 3.5284 3.5284 3.5375 3.5375 3.5904 3.5904 3.5968 3.5968 3.8999 3.8999 3.9015 3.9015 4.0880 4.0880 4.0973 4.0974 4.9966 4.9966 5.0260 5.0260 5.2050 5.2050 5.2213 5.2213 5.2568 5.2568 5.2775 5.2775 5.3599 5.3599 5.3854 5.3854 5.5342 5.5342 5.5530 5.5530 5.7760 5.7760 5.8177 5.8177 5.8643 5.8643 5.8851 5.8851 6.0668 6.0668 6.0842 6.0842 6.2315 6.2315 6.2437 6.2437 6.5121 6.5121 6.5249 6.5249 8.3571 8.3571 8.3603 8.3603 9.2409 9.2409 9.2441 9.2441 9.9962 9.9962 9.9978 9.9978 10.2907 10.2908 10.2918 10.2918 10.9917 10.9917 10.9948 10.9948 11.6841 11.6841 11.6872 11.6872 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 0.3154 0.2730 ( 10706 PWs) bands (ev): -7.5957 -7.5956 -7.5953 -7.5953 -6.6512 -6.6512 -6.6489 -6.6488 -6.4677 -6.4677 -6.4634 -6.4634 -6.3706 -6.3706 -6.3654 -6.3654 -1.7718 -1.7718 -1.7613 -1.7613 -0.4097 -0.4097 -0.3826 -0.3826 -0.3470 -0.3470 -0.2720 -0.2720 -0.0943 -0.0943 -0.0643 -0.0643 -0.0178 -0.0178 0.0060 0.0060 0.0720 0.0720 0.1487 0.1487 0.9115 0.9115 0.9202 0.9202 1.3522 1.3522 1.3653 1.3653 1.8690 1.8690 1.8840 1.8840 2.2809 2.2809 2.3019 2.3019 2.5535 2.5535 2.5799 2.5799 2.8295 2.8295 2.8411 2.8411 3.2560 3.2560 3.2687 3.2687 3.4153 3.4153 3.4306 3.4306 3.6457 3.6457 3.6559 3.6559 3.8204 3.8204 3.8278 3.8278 3.9778 3.9779 3.9849 3.9849 4.9791 4.9791 5.0176 5.0176 5.1293 5.1293 5.1769 5.1769 5.2034 5.2034 5.2512 5.2512 5.3024 5.3024 5.3567 5.3567 5.6055 5.6055 5.6920 5.6920 5.7890 5.7890 5.8086 5.8086 5.9043 5.9043 5.9411 5.9411 6.0068 6.0068 6.0419 6.0419 6.2018 6.2018 6.2247 6.2247 6.3010 6.3010 6.3537 6.3537 8.7514 8.7514 8.7578 8.7578 9.8020 9.8020 9.8294 9.8294 10.1000 10.1000 10.1259 10.1259 10.4897 10.4897 10.5100 10.5100 11.1724 11.1724 11.1919 11.1919 11.5777 11.5777 11.5875 11.5875 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 0.3154-0.0000 ( 10721 PWs) bands (ev): -7.8629 -7.8628 -7.5700 -7.5696 -6.6506 -6.6489 -6.5433 -6.5410 -6.4423 -6.4423 -6.3929 -6.3897 -6.2824 -6.2805 -6.2422 -6.2420 -1.9461 -1.9458 -1.7423 -1.7406 -0.4083 -0.4016 -0.3648 -0.3512 -0.3329 -0.3326 -0.2840 -0.2791 -0.1225 -0.1070 -0.0486 -0.0459 -0.0180 -0.0092 0.0169 0.0217 0.0441 0.0489 0.0768 0.0853 0.6791 0.6832 0.9378 0.9404 1.1539 1.1540 1.4943 1.5110 1.5353 1.5402 1.7148 1.7341 2.2563 2.2696 2.5492 2.5557 2.5726 2.5731 2.6856 2.6930 2.8492 2.8606 3.0166 3.0234 3.2276 3.2361 3.3512 3.3633 3.4382 3.4402 3.4595 3.4648 3.5568 3.5624 3.6488 3.6640 3.7900 3.7939 3.8965 3.9013 4.0039 4.0080 4.0704 4.0795 4.9819 5.0158 5.0837 5.1112 5.1559 5.1689 5.1779 5.2174 5.2348 5.2354 5.2504 5.2765 5.2864 5.3241 5.4271 5.4608 5.4967 5.5231 5.5904 5.6081 5.6272 5.7016 5.7080 5.7230 5.7379 5.7658 5.8117 5.8294 6.1358 6.1605 6.1816 6.2119 6.2773 6.3442 6.4371 6.4388 6.5630 6.5777 6.7253 6.7369 8.2985 8.3034 8.4426 8.4426 9.0544 9.0589 9.6794 9.6845 9.9562 9.9599 10.0509 10.0629 10.3178 10.3252 10.3541 10.3588 11.0250 11.0339 11.3061 11.3239 11.5631 11.5899 11.8208 11.8240 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 0.3154-0.2730 ( 10725 PWs) bands (ev): -7.7674 -7.7673 -7.6085 -7.6082 -6.6729 -6.6719 -6.5703 -6.5681 -6.5101 -6.5061 -6.3912 -6.3875 -6.2916 -6.2878 -6.2522 -6.2481 -1.8194 -1.8157 -1.7207 -1.7170 -0.4230 -0.3904 -0.3685 -0.3599 -0.3158 -0.3036 -0.2739 -0.2560 -0.1108 -0.0974 -0.0569 -0.0446 -0.0132 0.0055 0.0246 0.0328 0.0460 0.0648 0.1043 0.1089 0.9177 0.9266 1.0605 1.0661 1.2737 1.2787 1.4480 1.4634 1.6229 1.6325 1.9267 1.9448 2.1857 2.1948 2.2308 2.2487 2.4271 2.4338 2.5108 2.5267 2.8072 2.8252 2.8700 2.8752 3.1090 3.1170 3.1839 3.1865 3.3892 3.4034 3.4289 3.4430 3.6176 3.6284 3.6488 3.6611 3.7130 3.7284 3.8167 3.8340 3.8722 3.8819 3.9420 3.9584 4.9928 4.9977 5.0570 5.0729 5.1185 5.1337 5.1729 5.1783 5.1862 5.2061 5.2385 5.2564 5.3063 5.3395 5.3773 5.3869 5.4519 5.5067 5.5935 5.6152 5.6644 5.7083 5.7235 5.7562 5.8017 5.8835 5.9606 5.9964 6.0541 6.0813 6.1812 6.2317 6.3111 6.3701 6.3868 6.4010 6.4321 6.4568 6.5211 6.5532 8.6241 8.6306 8.8765 8.8841 9.5965 9.6126 9.9368 9.9654 10.0827 10.1089 10.2825 10.2909 10.5023 10.5333 10.6240 10.6554 11.2020 11.2127 11.3385 11.3503 11.5559 11.5687 11.7261 11.7454 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 7.3688 ev ! total energy = -979.14096841 Ry Harris-Foulkes estimate = -979.14096841 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -427.98962711 Ry hartree contribution = 331.40396828 Ry xc contribution = -327.38682896 Ry ewald contribution = -555.16848061 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file ZnCu2GeS4.save init_run : 11.64s CPU 6.78s WALL ( 1 calls) electrons : 289.04s CPU 203.78s WALL ( 1 calls) Called by init_run: wfcinit : 9.57s CPU 5.56s WALL ( 1 calls) potinit : 0.26s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 220.05s CPU 167.05s WALL ( 13 calls) sum_band : 59.06s CPU 31.19s WALL ( 13 calls) v_of_rho : 0.34s CPU 0.17s WALL ( 13 calls) v_h : 0.05s CPU 0.02s WALL ( 13 calls) v_xc : 0.29s CPU 0.15s WALL ( 13 calls) newd : 9.72s CPU 5.40s WALL ( 13 calls) mix_rho : 0.20s CPU 0.10s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.29s WALL ( 378 calls) cegterg : 211.59s CPU 162.67s WALL ( 182 calls) Called by sum_band: sum_band:bec : 10.39s CPU 5.25s WALL ( 182 calls) addusdens : 2.58s CPU 1.71s WALL ( 13 calls) Called by *egterg: h_psi : 145.26s CPU 100.09s WALL ( 780 calls) s_psi : 15.77s CPU 12.17s WALL ( 780 calls) g_psi : 0.08s CPU 0.09s WALL ( 584 calls) cdiaghg : 41.90s CPU 40.45s WALL ( 752 calls) cegterg:over : 5.92s CPU 5.95s WALL ( 584 calls) cegterg:upda : 4.14s CPU 3.51s WALL ( 584 calls) cegterg:last : 1.34s CPU 1.35s WALL ( 182 calls) cdiaghg:chol : 1.66s CPU 1.64s WALL ( 752 calls) cdiaghg:inve : 1.31s CPU 1.27s WALL ( 752 calls) cdiaghg:para : 3.00s CPU 2.95s WALL ( 1504 calls) Called by h_psi: h_psi:vloc : 116.30s CPU 79.31s WALL ( 780 calls) h_psi:vnl : 28.77s CPU 20.63s WALL ( 780 calls) add_vuspsi : 15.83s CPU 11.27s WALL ( 780 calls) General routines calbec : 21.23s CPU 13.58s WALL ( 962 calls) fft : 0.97s CPU 0.52s WALL ( 397 calls) ffts : 0.16s CPU 0.08s WALL ( 104 calls) fftw : 147.42s CPU 95.32s WALL ( 346076 calls) interpolate : 0.35s CPU 0.19s WALL ( 104 calls) Parallel routines fft_scatter : 105.44s CPU 70.62s WALL ( 346577 calls) PWSCF : 5m10.32s CPU 3m46.05s WALL This run was terminated on: 3:29:13 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=