Program PWSCF v.5.4.0 starts on 10Apr2017 at 16:59:16 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 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 39 30 8 1881 1279 184 Max 40 31 9 1888 1297 191 Sum 2851 2219 611 135697 92765 13475 bravais-lattice index = 14 lattice parameter (alat) = 12.0508 a.u. unit-cell volume = 2201.2538 (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 = 237.0000 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)= 12.050783 celldm(2)= 1.043751 celldm(3)= 1.205112 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 1.043751 0.000000 ) a(3) = ( 0.000000 0.000000 1.205112 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.958083 -0.000000 ) b(3) = ( 0.000000 0.000000 0.829798 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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. # 2 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. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Se 6.00 78.96000 Se( 1.00) Cu 11.00 63.54600 Cu( 1.00) P 5.00 30.97380 P( 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 ) ( 0.6025561 ) 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 ) ( -0.6025561 ) 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 0.2765994), wk = 0.0555556 k( 3) = ( 0.0000000 0.3193610 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3193610 0.2765994), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2765994), wk = 0.1111111 k( 7) = ( 0.2500000 0.3193610 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3193610 0.2765994), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2765994), wk = 0.0555556 k( 11) = ( -0.5000000 0.3193610 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3193610 0.2765994), 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: 135697 G-vectors FFT dimensions: ( 60, 64, 72) Smooth grid: 92765 G-vectors FFT dimensions: ( 54, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 328, 148) NL pseudopotentials 0.96 Mb ( 164, 384) Each V/rho on FFT grid 0.06 Mb ( 3840) Each G-vector array 0.01 Mb ( 1888) G-vector shells 0.01 Mb ( 964) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.96 Mb ( 328, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 1.73 Mb ( 384, 2, 148) Arrays for rho mixing 0.47 Mb ( 3840, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 123.99770, renormalised to 124.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 10.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 6.5 total cpu time spent up to now is 40.2 secs total energy = -931.14844336 Ry Harris-Foulkes estimate = -931.27874469 Ry estimated scf accuracy < 0.25655238 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 3.7 total cpu time spent up to now is 56.5 secs total energy = -931.02542153 Ry Harris-Foulkes estimate = -931.35870711 Ry estimated scf accuracy < 0.91922640 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 2.2 total cpu time spent up to now is 70.7 secs total energy = -931.20087969 Ry Harris-Foulkes estimate = -931.25563155 Ry estimated scf accuracy < 0.16818249 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 2.0 total cpu time spent up to now is 83.2 secs total energy = -931.22343864 Ry Harris-Foulkes estimate = -931.23197084 Ry estimated scf accuracy < 0.01962446 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-05, avg # of iterations = 2.4 total cpu time spent up to now is 96.7 secs total energy = -931.22720670 Ry Harris-Foulkes estimate = -931.22780226 Ry estimated scf accuracy < 0.00146057 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 4.8 total cpu time spent up to now is 113.2 secs total energy = -931.22741542 Ry Harris-Foulkes estimate = -931.22760688 Ry estimated scf accuracy < 0.00051624 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-07, avg # of iterations = 2.0 total cpu time spent up to now is 125.3 secs total energy = -931.22748772 Ry Harris-Foulkes estimate = -931.22755868 Ry estimated scf accuracy < 0.00023833 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-07, avg # of iterations = 2.0 total cpu time spent up to now is 137.1 secs total energy = -931.22752372 Ry Harris-Foulkes estimate = -931.22752569 Ry estimated scf accuracy < 0.00000819 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-09, avg # of iterations = 2.2 total cpu time spent up to now is 150.0 secs total energy = -931.22752546 Ry Harris-Foulkes estimate = -931.22752550 Ry estimated scf accuracy < 0.00000025 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-10, avg # of iterations = 2.0 total cpu time spent up to now is 163.4 secs total energy = -931.22752551 Ry Harris-Foulkes estimate = -931.22752553 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-11, avg # of iterations = 2.0 total cpu time spent up to now is 175.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11595 PWs) bands (ev): -8.8224 -8.8224 -8.4607 -8.4607 -6.7597 -6.7597 -6.7375 -6.7375 -6.6649 -6.6649 -6.5049 -6.5049 -6.4681 -6.4681 -6.4366 -6.4366 -3.3939 -3.3939 -2.7385 -2.7385 0.3272 0.3272 0.7247 0.7247 0.7603 0.7603 1.0557 1.0557 1.2366 1.2366 1.3355 1.3355 2.2662 2.2662 2.3109 2.3109 2.4126 2.4126 2.4695 2.4695 2.8355 2.8355 2.9239 2.9239 3.1874 3.1874 3.2662 3.2662 3.3901 3.3901 3.4162 3.4162 3.4746 3.4746 3.4989 3.4989 3.5463 3.5463 3.5533 3.5533 3.6114 3.6114 3.6981 3.6981 4.6163 4.6163 4.7185 4.7185 4.7404 4.7404 4.8180 4.8180 4.8766 4.8766 4.8923 4.8923 4.9197 4.9197 4.9386 4.9386 4.9493 4.9493 4.9778 4.9778 5.0029 5.0029 5.0481 5.0481 5.1018 5.1018 5.1417 5.1417 5.1898 5.1898 5.2194 5.2194 5.2662 5.2662 5.3123 5.3123 5.3571 5.3571 5.4210 5.4210 5.5010 5.5010 5.7748 5.7748 5.8598 5.8598 5.9517 5.9517 6.2763 6.2763 6.6572 6.6572 6.9864 6.9864 6.9906 6.9906 7.1205 7.1205 7.2325 7.2325 7.4689 7.4689 8.0501 8.0501 8.8011 8.8011 9.0082 9.0082 9.2838 9.2838 9.3882 9.3882 9.5539 9.5539 10.1457 10.1457 10.4245 10.4245 11.0748 11.0748 11.4731 11.4731 11.6071 11.6078 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 0.9998 0.9998 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2766 ( 11596 PWs) bands (ev): -8.7325 -8.7324 -8.5494 -8.5493 -6.7950 -6.7939 -6.6724 -6.6717 -6.6205 -6.6191 -6.5464 -6.5458 -6.5381 -6.5369 -6.4667 -6.4658 -3.1747 -3.1743 -2.8512 -2.8507 0.4459 0.4466 0.6162 0.6212 0.8124 0.8189 1.1044 1.1262 1.2089 1.2221 1.2573 1.2625 2.4346 2.4742 2.4801 2.5072 2.5498 2.5599 2.6192 2.6287 2.7890 2.7941 2.8364 2.9064 3.1224 3.1387 3.1696 3.1785 3.2159 3.2293 3.2622 3.2849 3.3851 3.3955 3.4216 3.4315 3.4806 3.4855 3.4997 3.5126 3.5346 3.5553 3.5686 3.5956 4.6469 4.6931 4.7126 4.7218 4.7461 4.7605 4.7762 4.7873 4.8090 4.8378 4.8447 4.8831 4.8992 4.9152 4.9391 4.9415 4.9635 4.9640 4.9739 4.9862 4.9988 5.0213 5.0271 5.0278 5.0384 5.0491 5.1075 5.1290 5.1757 5.1872 5.2018 5.2190 5.3321 5.3742 5.3995 5.4174 5.4228 5.5095 5.5365 5.5426 5.5756 5.6339 5.6585 5.6803 5.8109 5.8149 6.0615 6.0639 6.1719 6.2055 6.2606 6.2607 6.4981 6.5122 6.5582 6.5634 6.8367 6.8467 6.8981 6.9301 8.3527 8.3585 8.5429 8.5646 9.2190 9.2235 9.3512 9.3582 9.4189 9.4318 9.5370 9.5410 9.6023 9.6145 9.8262 9.8266 10.8041 10.8414 11.1029 11.1193 11.4176 11.4338 11.7609 11.7729 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 0.3194-0.0000 ( 11595 PWs) bands (ev): -8.7157 -8.7156 -8.5058 -8.5056 -6.8972 -6.8967 -6.7398 -6.7397 -6.6439 -6.6418 -6.5222 -6.5190 -6.4817 -6.4815 -6.4678 -6.4677 -3.1774 -3.1772 -2.8249 -2.8228 0.4755 0.4810 0.7522 0.7588 0.8955 0.9039 0.9403 0.9539 1.1310 1.1420 1.2438 1.2577 2.1804 2.2039 2.2448 2.2683 2.3660 2.3724 2.5729 2.5822 2.8420 2.9194 3.0689 3.0754 3.1801 3.1872 3.2489 3.2705 3.3659 3.4062 3.4083 3.4423 3.4536 3.4575 3.5138 3.5316 3.5497 3.5581 3.5663 3.5663 3.6210 3.6408 3.7291 3.7408 4.5922 4.6035 4.6522 4.6712 4.7407 4.7807 4.7852 4.8299 4.8342 4.8489 4.8557 4.8656 4.8881 4.8948 4.9394 4.9433 4.9614 4.9806 4.9869 4.9887 5.0059 5.0089 5.0239 5.0410 5.0535 5.0648 5.0867 5.1466 5.1666 5.1948 5.2045 5.2499 5.3112 5.3227 5.4140 5.4177 5.4738 5.5062 5.5654 5.5896 5.6545 5.6749 5.8069 5.8116 5.9836 5.9974 6.0253 6.0360 6.1043 6.1104 6.2107 6.2395 6.4958 6.5025 6.7531 6.7671 6.8851 6.8979 7.0346 7.0461 8.1291 8.1597 8.1800 8.2110 8.8939 8.9083 9.0386 9.0416 9.2845 9.2959 9.3191 9.3210 9.7986 9.8000 9.9936 10.0174 10.8070 10.8194 11.0344 11.0390 11.0578 11.0687 11.3687 11.4130 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 0.3194 0.2766 ( 11572 PWs) bands (ev): -8.6522 -8.6521 -8.5442 -8.5441 -6.9171 -6.9168 -6.8276 -6.8267 -6.6231 -6.6198 -6.5193 -6.5155 -6.4854 -6.4817 -6.4681 -6.4650 -3.0261 -3.0247 -2.8529 -2.8507 0.6024 0.6040 0.6931 0.7040 0.8821 0.8986 1.0160 1.0338 1.2118 1.2369 1.2743 1.2811 2.1564 2.1609 2.3207 2.3660 2.4745 2.4859 2.5762 2.6145 2.6998 2.7365 2.7997 2.8181 3.0975 3.1371 3.2260 3.2481 3.3263 3.3434 3.3823 3.4077 3.4375 3.4629 3.4740 3.4829 3.4921 3.5168 3.5256 3.5423 3.6020 3.6153 3.6465 3.6650 4.6521 4.6748 4.6883 4.7020 4.7211 4.7561 4.7692 4.7817 4.8185 4.8384 4.8460 4.8729 4.8894 4.9147 4.9225 4.9267 4.9420 4.9612 4.9670 4.9881 4.9935 5.0107 5.0215 5.0319 5.0552 5.0789 5.1093 5.1470 5.1914 5.2131 5.2261 5.2597 5.3108 5.3347 5.4156 5.4492 5.4525 5.4929 5.5139 5.5406 5.7002 5.7384 5.7501 5.7829 5.8593 5.8879 6.0469 6.0563 6.1019 6.1205 6.2679 6.2887 6.3176 6.3227 6.6385 6.6453 6.6716 6.6848 6.8172 6.8341 8.4188 8.4499 8.5338 8.5843 8.9677 8.9799 9.0968 9.1068 9.5447 9.5491 9.6605 9.6696 9.7331 9.7515 9.9073 9.9127 10.9846 10.9917 11.1965 11.2182 11.3436 11.3763 11.7151 11.7579 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 ( 11640 PWs) bands (ev): -8.7426 -8.7426 -8.4735 -8.4735 -6.7876 -6.7876 -6.7147 -6.7147 -6.6480 -6.6480 -6.5715 -6.5715 -6.5232 -6.5232 -6.5080 -6.5080 -3.2618 -3.2618 -2.7734 -2.7734 0.5688 0.5688 0.6933 0.6933 0.7763 0.7763 1.0987 1.0987 1.1523 1.1523 1.1765 1.1765 2.1753 2.1753 2.2613 2.2613 2.3388 2.3388 2.4038 2.4038 2.9209 2.9209 3.0764 3.0764 3.1191 3.1191 3.3301 3.3301 3.3607 3.3607 3.4767 3.4767 3.4847 3.4847 3.5173 3.5173 3.5475 3.5475 3.5676 3.5676 3.6994 3.6994 3.7518 3.7518 4.6171 4.6171 4.6688 4.6688 4.7813 4.7813 4.8352 4.8352 4.8761 4.8761 4.9041 4.9041 4.9317 4.9317 4.9538 4.9538 4.9786 4.9786 5.0043 5.0043 5.0231 5.0231 5.0561 5.0561 5.1052 5.1052 5.1514 5.1514 5.1878 5.1878 5.2561 5.2561 5.3069 5.3069 5.3372 5.3372 5.4708 5.4708 5.5295 5.5295 5.6522 5.6522 5.8093 5.8093 5.8409 5.8409 6.0693 6.0693 6.1522 6.1522 6.3234 6.3234 6.6648 6.6648 6.9023 6.9023 6.9217 6.9217 7.0710 7.0710 7.8182 7.8182 7.9093 7.9093 8.7220 8.7220 9.0887 9.0887 9.1701 9.1701 9.7648 9.7648 9.7904 9.7904 9.9650 9.9650 10.4414 10.4414 11.3269 11.3269 11.3372 11.3372 11.6457 11.6457 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 0.2766 ( 11577 PWs) bands (ev): -8.6679 -8.6678 -8.5300 -8.5299 -6.8566 -6.8553 -6.7347 -6.7328 -6.6552 -6.6551 -6.5465 -6.5454 -6.5390 -6.5379 -6.4976 -6.4965 -3.0872 -3.0871 -2.8456 -2.8446 0.6162 0.6190 0.7115 0.7127 0.8620 0.8689 1.0995 1.1212 1.1635 1.1762 1.2001 1.2061 2.1841 2.1942 2.2194 2.2293 2.4795 2.4839 2.5154 2.5273 2.7839 2.8119 2.8865 2.9101 3.1219 3.1535 3.2474 3.2609 3.3338 3.3401 3.3629 3.3652 3.4398 3.4455 3.4954 3.5014 3.5377 3.5404 3.5592 3.5733 3.6018 3.6178 3.6736 3.6779 4.6485 4.6836 4.6980 4.7034 4.7812 4.7853 4.8007 4.8325 4.8424 4.8631 4.8703 4.8979 4.9239 4.9405 4.9409 4.9533 4.9596 4.9790 4.9807 4.9930 5.0178 5.0219 5.0539 5.0558 5.0636 5.0884 5.1219 5.1259 5.2105 5.2413 5.2689 5.3342 5.3537 5.3730 5.4125 5.4354 5.4893 5.5038 5.5684 5.5730 5.6120 5.6207 5.6520 5.6538 5.9147 5.9203 6.0467 6.0574 6.0690 6.0766 6.1518 6.1661 6.4526 6.4741 6.4802 6.4869 6.6281 6.6388 6.7205 6.7355 8.2404 8.2505 8.4517 8.4968 9.2181 9.2224 9.3217 9.3352 9.4564 9.4798 9.5945 9.6062 9.9037 9.9341 9.9641 9.9714 10.9171 10.9444 11.4444 11.4518 11.5059 11.5124 11.8201 11.8490 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 0.3194-0.0000 ( 11595 PWs) bands (ev): -8.6498 -8.6497 -8.4924 -8.4923 -6.8784 -6.8780 -6.7228 -6.7219 -6.6990 -6.6989 -6.6122 -6.6107 -6.5186 -6.5182 -6.5157 -6.5154 -3.0772 -3.0772 -2.8122 -2.8101 0.6746 0.6802 0.7767 0.7815 0.8260 0.8374 0.9896 0.9955 1.0438 1.0463 1.0918 1.0982 2.2783 2.3031 2.3316 2.3856 2.4200 2.4296 2.4698 2.4958 2.6754 2.7468 2.8643 2.8915 3.3235 3.3258 3.3449 3.3590 3.4229 3.4359 3.4646 3.4902 3.4929 3.5031 3.5266 3.5351 3.5559 3.5564 3.5698 3.5748 3.6656 3.6819 3.7595 3.7614 4.5348 4.5589 4.6445 4.6487 4.7911 4.8003 4.8422 4.8474 4.8554 4.8669 4.9014 4.9052 4.9246 4.9269 4.9434 4.9607 4.9765 4.9832 4.9981 5.0087 5.0163 5.0358 5.0460 5.0611 5.1020 5.1145 5.1454 5.1552 5.2059 5.2304 5.2586 5.2693 5.3680 5.3751 5.4224 5.4373 5.4994 5.5151 5.6066 5.6449 5.6529 5.6792 5.8575 5.8629 5.9214 5.9241 6.0270 6.0436 6.1316 6.1523 6.1998 6.2007 6.4786 6.4958 6.5497 6.5541 6.7045 6.7047 6.8640 6.8697 7.9176 7.9188 8.0634 8.0951 8.7394 8.7453 9.2078 9.2219 9.4223 9.4402 9.4629 9.4911 9.5257 9.5260 9.7051 9.7184 10.8836 10.8966 11.2748 11.2819 11.3771 11.3875 11.4304 11.4410 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 0.3194 0.2766 ( 11592 PWs) bands (ev): -8.5974 -8.5974 -8.5164 -8.5163 -6.8668 -6.8665 -6.7978 -6.7971 -6.7163 -6.7142 -6.6060 -6.6043 -6.5484 -6.5463 -6.5085 -6.5062 -2.9393 -2.9381 -2.8089 -2.8065 0.7135 0.7233 0.8042 0.8209 0.8843 0.9027 0.9724 1.0334 1.1543 1.1730 1.2064 1.2447 2.0843 2.1174 2.2292 2.2477 2.3978 2.4336 2.4668 2.4986 2.6923 2.7147 2.8377 2.8584 3.1731 3.1901 3.2661 3.2774 3.3382 3.3659 3.4047 3.4291 3.4561 3.4645 3.4964 3.5086 3.5538 3.5678 3.6029 3.6094 3.6751 3.6886 3.7106 3.7292 4.6177 4.6376 4.6687 4.6844 4.7646 4.7713 4.8027 4.8154 4.8401 4.8452 4.8676 4.8826 4.9059 4.9258 4.9311 4.9549 4.9620 4.9733 4.9872 5.0083 5.0161 5.0212 5.0365 5.0541 5.1076 5.1393 5.2000 5.2245 5.2334 5.2640 5.2744 5.2857 5.3518 5.3774 5.3973 5.4276 5.4803 5.5301 5.5783 5.6135 5.6476 5.6712 5.7555 5.7734 5.8423 5.8670 5.9292 5.9671 6.0349 6.0560 6.1275 6.1492 6.3966 6.4227 6.5350 6.5470 6.6171 6.6188 6.6618 6.6712 8.1527 8.1774 8.4173 8.4594 9.1518 9.1602 9.2187 9.2346 9.4416 9.4471 9.5676 9.5897 9.7408 9.7523 9.7891 9.8006 11.1868 11.1916 11.3398 11.3641 11.4733 11.4976 11.7340 11.7482 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 ( 11602 PWs) bands (ev): -8.5741 -8.5741 -8.5741 -8.5741 -6.7717 -6.7717 -6.7717 -6.7717 -6.6089 -6.6089 -6.6089 -6.6089 -6.5838 -6.5838 -6.5838 -6.5838 -2.9789 -2.9789 -2.9789 -2.9789 0.6490 0.6490 0.6490 0.6490 1.0196 1.0196 1.0196 1.0196 1.1930 1.1930 1.1930 1.1930 2.1650 2.1650 2.1650 2.1650 2.3107 2.3107 2.3107 2.3107 2.7899 2.7899 2.7899 2.7899 3.2978 3.2978 3.2978 3.2978 3.4948 3.4948 3.4948 3.4948 3.5425 3.5425 3.5425 3.5425 3.5765 3.5765 3.5765 3.5765 3.7888 3.7888 3.7888 3.7888 4.5394 4.5394 4.5394 4.5394 4.8100 4.8100 4.8100 4.8100 4.8972 4.8972 4.8972 4.8972 4.9526 4.9526 4.9526 4.9526 5.0151 5.0151 5.0151 5.0151 5.0502 5.0502 5.0502 5.0502 5.1495 5.1495 5.1495 5.1495 5.2992 5.2992 5.2992 5.2992 5.4108 5.4108 5.4108 5.4108 5.5431 5.5431 5.5431 5.5431 5.7354 5.7354 5.7354 5.7354 6.0655 6.0655 6.0655 6.0655 6.1840 6.1840 6.1840 6.1840 6.7723 6.7723 6.7723 6.7723 6.8345 6.8345 6.8345 6.8345 7.7561 7.7561 7.7561 7.7561 8.9311 8.9311 8.9311 8.9311 9.3768 9.3768 9.3768 9.3768 9.8872 9.8872 9.8872 9.8872 11.2765 11.2765 11.2766 11.2766 11.3788 11.3789 11.3796 11.3807 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 0.2766 ( 11634 PWs) bands (ev): -8.5537 -8.5537 -8.5537 -8.5537 -6.8935 -6.8935 -6.8928 -6.8928 -6.5883 -6.5883 -6.5860 -6.5860 -6.5293 -6.5293 -6.5262 -6.5262 -2.9284 -2.9284 -2.9265 -2.9265 0.6885 0.6885 0.7145 0.7145 1.0327 1.0327 1.0657 1.0657 1.2979 1.2979 1.3162 1.3162 2.0660 2.0660 2.1067 2.1067 2.2942 2.2942 2.3186 2.3186 2.6811 2.6811 2.7283 2.7283 3.2199 3.2199 3.2907 3.2907 3.4041 3.4041 3.4555 3.4555 3.4897 3.4897 3.5096 3.5096 3.5861 3.5861 3.6065 3.6065 3.7465 3.7465 3.7695 3.7695 4.5618 4.5618 4.5803 4.5803 4.7844 4.7844 4.8330 4.8330 4.8938 4.8938 4.9034 4.9034 4.9427 4.9427 4.9670 4.9670 4.9852 4.9852 5.0212 5.0212 5.0440 5.0440 5.0583 5.0583 5.1436 5.1436 5.2020 5.2020 5.2591 5.2591 5.3216 5.3216 5.3737 5.3737 5.3941 5.3941 5.5806 5.5806 5.6156 5.6156 5.6987 5.6987 5.7267 5.7267 5.9477 5.9477 5.9635 5.9635 6.1986 6.1986 6.2194 6.2194 6.3116 6.3116 6.3242 6.3242 6.5977 6.5977 6.6192 6.6192 8.2745 8.2745 8.2950 8.2950 9.1049 9.1049 9.1155 9.1155 9.5575 9.5575 9.6021 9.6021 10.1050 10.1050 10.1435 10.1435 11.2685 11.2685 11.2824 11.2824 11.5198 11.5198 11.5358 11.5358 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 0.3194 0.0000 ( 11602 PWs) bands (ev): -8.5289 -8.5289 -8.5288 -8.5288 -6.8484 -6.8484 -6.8483 -6.8483 -6.6174 -6.6174 -6.6171 -6.6171 -6.6040 -6.6040 -6.6040 -6.6040 -2.8949 -2.8949 -2.8940 -2.8940 0.7474 0.7474 0.7487 0.7487 0.7911 0.7911 0.7979 0.7979 1.2780 1.2780 1.2988 1.2988 2.2228 2.2228 2.2566 2.2566 2.4223 2.4223 2.4294 2.4294 2.7239 2.7239 2.7619 2.7619 3.3935 3.3935 3.4203 3.4203 3.4602 3.4602 3.4606 3.4606 3.5386 3.5386 3.5412 3.5412 3.5770 3.5770 3.5836 3.5836 3.7399 3.7399 3.7497 3.7497 4.4956 4.4956 4.5154 4.5154 4.8462 4.8462 4.8498 4.8498 4.8990 4.8990 4.9055 4.9055 4.9530 4.9530 4.9601 4.9601 4.9949 4.9949 5.0071 5.0071 5.0640 5.0640 5.0854 5.0854 5.1347 5.1347 5.1465 5.1465 5.3183 5.3183 5.3216 5.3216 5.3949 5.3949 5.4052 5.4052 5.5230 5.5230 5.5453 5.5453 5.8749 5.8749 5.8818 5.8818 6.0041 6.0041 6.0114 6.0114 6.2732 6.2732 6.2836 6.2836 6.3184 6.3184 6.3232 6.3232 6.6062 6.6062 6.6131 6.6131 7.9819 7.9819 7.9959 7.9959 8.9167 8.9167 8.9172 8.9172 9.4017 9.4017 9.4084 9.4084 9.6577 9.6577 9.6687 9.6687 11.1799 11.1799 11.1890 11.1890 11.4270 11.4270 11.4324 11.4324 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 0.3194 0.2766 ( 11594 PWs) bands (ev): -8.5122 -8.5122 -8.5121 -8.5121 -6.8302 -6.8302 -6.8292 -6.8292 -6.6920 -6.6920 -6.6910 -6.6910 -6.6026 -6.6026 -6.6006 -6.6006 -2.8142 -2.8142 -2.8120 -2.8120 0.6999 0.6999 0.7248 0.7248 0.9886 0.9886 1.0253 1.0253 1.3577 1.3577 1.3692 1.3692 1.9923 1.9923 2.0429 2.0429 2.3305 2.3305 2.3821 2.3821 2.7279 2.7279 2.7553 2.7553 3.2798 3.2798 3.3267 3.3267 3.3806 3.3806 3.4327 3.4327 3.5095 3.5095 3.5294 3.5294 3.5976 3.5976 3.6116 3.6116 3.7325 3.7325 3.7697 3.7697 4.5390 4.5390 4.5516 4.5516 4.7909 4.7909 4.8372 4.8372 4.8650 4.8650 4.8940 4.8940 4.9347 4.9347 4.9616 4.9616 4.9919 4.9919 4.9999 4.9999 5.0470 5.0470 5.0636 5.0636 5.1409 5.1409 5.1851 5.1851 5.3138 5.3138 5.3578 5.3578 5.4460 5.4460 5.4982 5.4982 5.5431 5.5431 5.5828 5.5828 5.7449 5.7449 5.8046 5.8046 5.9371 5.9371 5.9703 5.9703 6.0990 6.0990 6.1176 6.1176 6.3023 6.3023 6.3150 6.3150 6.3845 6.3845 6.4036 6.4036 8.3145 8.3145 8.3527 8.3527 9.1579 9.1579 9.1737 9.1737 9.5994 9.5994 9.6303 9.6303 9.7953 9.7953 9.8160 9.8160 11.1638 11.1638 11.1756 11.1756 11.4736 11.4736 11.4975 11.4975 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 7.3507 ev ! total energy = -931.22752552 Ry Harris-Foulkes estimate = -931.22752552 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -368.34952339 Ry hartree contribution = 301.16841585 Ry xc contribution = -328.50176916 Ry ewald contribution = -535.54464864 Ry smearing contrib. (-TS) = -0.00000018 Ry convergence has been achieved in 11 iterations Writing output data file Cu3PSe4.save init_run : 9.35s CPU 5.66s WALL ( 1 calls) electrons : 232.91s CPU 167.23s WALL ( 1 calls) Called by init_run: wfcinit : 7.90s CPU 4.83s WALL ( 1 calls) potinit : 0.23s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 184.08s CPU 141.56s WALL ( 12 calls) sum_band : 43.17s CPU 22.60s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.08s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.13s CPU 0.07s WALL ( 12 calls) newd : 5.56s CPU 2.99s WALL ( 12 calls) mix_rho : 0.15s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.18s WALL ( 300 calls) cegterg : 179.34s CPU 139.10s WALL ( 144 calls) Called by sum_band: sum_band:bec : 5.26s CPU 2.66s WALL ( 144 calls) addusdens : 1.56s CPU 1.00s WALL ( 12 calls) Called by *egterg: h_psi : 118.11s CPU 80.91s WALL ( 578 calls) s_psi : 15.75s CPU 12.77s WALL ( 578 calls) g_psi : 0.09s CPU 0.07s WALL ( 422 calls) cdiaghg : 37.69s CPU 36.69s WALL ( 554 calls) cegterg:over : 5.41s CPU 5.39s WALL ( 422 calls) cegterg:upda : 3.42s CPU 3.03s WALL ( 422 calls) cegterg:last : 1.15s CPU 1.16s WALL ( 144 calls) cdiaghg:chol : 1.39s CPU 1.34s WALL ( 554 calls) cdiaghg:inve : 1.05s CPU 1.03s WALL ( 554 calls) cdiaghg:para : 2.40s CPU 2.32s WALL ( 1108 calls) Called by h_psi: h_psi:vloc : 100.52s CPU 68.30s WALL ( 578 calls) h_psi:vnl : 17.37s CPU 12.47s WALL ( 578 calls) add_vuspsi : 9.13s CPU 6.49s WALL ( 578 calls) General routines calbec : 13.06s CPU 8.45s WALL ( 722 calls) fft : 0.89s CPU 0.48s WALL ( 366 calls) ffts : 0.15s CPU 0.08s WALL ( 96 calls) fftw : 128.54s CPU 82.47s WALL ( 276868 calls) interpolate : 0.30s CPU 0.15s WALL ( 96 calls) Parallel routines fft_scatter : 92.89s CPU 62.28s WALL ( 277330 calls) PWSCF : 4m11.64s CPU 3m 4.05s WALL This run was terminated on: 17: 2:20 10Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=