Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:38:13 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 111 86 23 4951 3382 483 Max 112 87 24 4954 3395 488 Sum 4021 3103 847 178303 121937 17497 bravais-lattice index = 14 lattice parameter (alat) = 15.6469 a.u. unit-cell volume = 2892.8440 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 2 number of electrons = 202.00 number of Kohn-Sham states= 242 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)= 15.646931 celldm(2)= 1.000000 celldm(3)= 0.871981 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.871981 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.146814 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 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 Te 6.00 127.60000 Te( 1.00) Cu 11.00 63.54600 Cu( 1.00) 6 Sym. Ops. (no inversion) found 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 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 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 7 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3822715), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.3822715), wk = 0.2222222 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.3822715), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3849002 0.3822715), wk = 0.2222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 7) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.2222222 Dense grid: 178303 G-vectors FFT dimensions: ( 80, 80, 72) Smooth grid: 121937 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.15 Mb ( 852, 242) NL pseudopotentials 4.86 Mb ( 426, 748) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 4953) G-vector shells 0.02 Mb ( 2233) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.58 Mb ( 852, 968) Each subspace H/S matrix 0.89 Mb ( 242, 242) Each matrix 5.52 Mb ( 748, 2, 242) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 201.99503, renormalised to 202.00000 Starting wfc are 316 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.54E-05, avg # of iterations = 6.4 total cpu time spent up to now is 53.8 secs total energy = -1945.91576337 Ry Harris-Foulkes estimate = -1946.03878492 Ry estimated scf accuracy < 0.20868186 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 4.6 total cpu time spent up to now is 76.7 secs total energy = -1945.71845807 Ry Harris-Foulkes estimate = -1946.13597924 Ry estimated scf accuracy < 1.51582409 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 4.3 total cpu time spent up to now is 98.2 secs total energy = -1945.96094517 Ry Harris-Foulkes estimate = -1946.03561832 Ry estimated scf accuracy < 0.25107208 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 2.1 total cpu time spent up to now is 111.8 secs total energy = -1945.97677005 Ry Harris-Foulkes estimate = -1946.00295883 Ry estimated scf accuracy < 0.08133540 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 2.0 total cpu time spent up to now is 125.2 secs total energy = -1945.98853087 Ry Harris-Foulkes estimate = -1945.99698074 Ry estimated scf accuracy < 0.03538354 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 2.0 total cpu time spent up to now is 137.9 secs total energy = -1945.99139282 Ry Harris-Foulkes estimate = -1945.99353271 Ry estimated scf accuracy < 0.00773996 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-06, avg # of iterations = 4.9 total cpu time spent up to now is 153.7 secs total energy = -1945.99215959 Ry Harris-Foulkes estimate = -1945.99258056 Ry estimated scf accuracy < 0.00133337 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-07, avg # of iterations = 2.6 total cpu time spent up to now is 169.2 secs total energy = -1945.99230509 Ry Harris-Foulkes estimate = -1945.99247062 Ry estimated scf accuracy < 0.00049998 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-07, avg # of iterations = 2.0 total cpu time spent up to now is 182.9 secs total energy = -1945.99238648 Ry Harris-Foulkes estimate = -1945.99241257 Ry estimated scf accuracy < 0.00007253 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-08, avg # of iterations = 2.1 total cpu time spent up to now is 196.2 secs total energy = -1945.99239498 Ry Harris-Foulkes estimate = -1945.99240581 Ry estimated scf accuracy < 0.00003262 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 2.0 total cpu time spent up to now is 210.6 secs total energy = -1945.99239885 Ry Harris-Foulkes estimate = -1945.99240275 Ry estimated scf accuracy < 0.00001139 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-09, avg # of iterations = 2.1 total cpu time spent up to now is 224.6 secs total energy = -1945.99240053 Ry Harris-Foulkes estimate = -1945.99240159 Ry estimated scf accuracy < 0.00000321 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 2.0 total cpu time spent up to now is 239.5 secs total energy = -1945.99240101 Ry Harris-Foulkes estimate = -1945.99240128 Ry estimated scf accuracy < 0.00000090 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-10, avg # of iterations = 2.0 total cpu time spent up to now is 252.4 secs total energy = -1945.99240113 Ry Harris-Foulkes estimate = -1945.99240116 Ry estimated scf accuracy < 0.00000010 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-11, avg # of iterations = 2.0 total cpu time spent up to now is 267.8 secs total energy = -1945.99240114 Ry Harris-Foulkes estimate = -1945.99240116 Ry estimated scf accuracy < 0.00000006 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-11, avg # of iterations = 2.0 total cpu time spent up to now is 281.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15221 PWs) bands (ev): -4.9666 -4.9666 -4.2256 -4.2256 -4.2229 -4.2229 -3.2502 -3.2502 -2.8733 -2.8733 -2.2372 -2.2372 -2.2354 -2.2354 -1.7005 -1.7005 1.6349 1.6349 1.7242 1.7242 1.9061 1.9061 2.1172 2.1172 3.0088 3.0088 3.0155 3.0155 3.5509 3.5509 3.6302 3.6302 3.7438 3.7438 4.0186 4.0186 4.0573 4.0573 4.1390 4.1390 4.3015 4.3015 4.4413 4.4413 4.5582 4.5582 4.6096 4.6096 4.9413 4.9413 4.9889 4.9889 5.1687 5.1687 5.1948 5.1948 5.2189 5.2189 5.3463 5.3463 5.3657 5.3657 5.3969 5.3969 5.4914 5.4914 5.5774 5.5774 5.5811 5.5811 5.6222 5.6222 5.6402 5.6402 5.6501 5.6501 5.6798 5.6798 5.6868 5.6868 5.7530 5.7530 5.8060 5.8060 5.8211 5.8211 5.8474 5.8474 5.8714 5.8714 5.9023 5.9023 5.9622 5.9622 5.9920 5.9920 6.0094 6.0094 6.0923 6.0923 6.1389 6.1389 6.1565 6.1565 6.1567 6.1567 6.2006 6.2006 6.2182 6.2182 6.2359 6.2359 6.2437 6.2437 6.2473 6.2473 6.2702 6.2702 6.3025 6.3025 6.3162 6.3162 6.3534 6.3534 6.3931 6.3931 6.4066 6.4066 6.4331 6.4331 6.4535 6.4535 6.4689 6.4689 6.5049 6.5049 6.5112 6.5112 6.5311 6.5311 6.6207 6.6207 6.6950 6.6950 6.7297 6.7297 6.7371 6.7371 6.7670 6.7670 6.7771 6.7771 6.8350 6.8350 6.8782 6.8782 6.8818 6.8818 6.9022 6.9022 6.9143 6.9143 6.9685 6.9685 6.9781 6.9781 7.0301 7.0301 7.0399 7.0399 7.0525 7.0525 7.1163 7.1163 7.1298 7.1298 7.1565 7.1565 7.2711 7.2711 7.3149 7.3149 7.5007 7.5007 7.5492 7.5492 7.9176 7.9176 8.6253 8.6253 8.7083 8.7083 8.8376 8.8376 8.9144 8.9144 9.3217 9.3217 9.3511 9.3511 9.4200 9.4200 9.5450 9.5450 9.8316 9.8316 9.9258 9.9258 10.1055 10.1055 10.2764 10.2764 10.3244 10.3244 10.4111 10.4111 10.4256 10.4256 10.9245 10.9245 11.7234 11.7234 11.7413 11.7413 11.9145 11.9145 11.9211 11.9211 11.9916 11.9916 12.2663 12.2663 12.6422 12.6422 12.6881 12.6881 12.6890 12.6890 13.1150 13.1150 13.1759 13.1759 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3823 ( 15192 PWs) bands (ev): -4.8961 -4.8961 -4.1879 -4.1878 -4.1850 -4.1850 -3.3991 -3.3991 -2.8214 -2.8214 -2.3471 -2.3467 -2.3453 -2.3453 -1.8514 -1.8514 1.7594 1.7609 1.8629 1.8629 2.1835 2.1835 2.5982 2.5982 3.0432 3.0672 3.0911 3.0911 3.2464 3.2464 3.5936 3.6119 3.6119 3.6166 4.0301 4.0301 4.2230 4.2230 4.3725 4.3836 4.4559 4.4559 4.5786 4.5786 4.6045 4.6045 4.6250 4.6313 4.8704 4.8704 4.9962 4.9962 5.0048 5.0105 5.1477 5.1477 5.1987 5.2183 5.2962 5.2962 5.3069 5.3365 5.4209 5.4209 5.5059 5.5059 5.5743 5.5743 5.5823 5.5900 5.6184 5.6184 5.6399 5.6451 5.6548 5.6548 5.6900 5.6964 5.6979 5.6979 5.7451 5.7451 5.7654 5.7794 5.7803 5.7803 5.8396 5.8396 5.8695 5.8695 5.8865 5.8914 5.9272 5.9272 5.9707 5.9707 6.0099 6.0136 6.1017 6.1017 6.1315 6.1373 6.1373 6.1535 6.1535 6.1574 6.1773 6.1773 6.1859 6.1955 6.2174 6.2174 6.2416 6.2418 6.2582 6.2582 6.2674 6.2908 6.2924 6.2924 6.3161 6.3161 6.3322 6.3485 6.3485 6.3701 6.3945 6.3945 6.4152 6.4152 6.4372 6.4536 6.4536 6.4536 6.4873 6.4873 6.5306 6.5448 6.5465 6.5465 6.5968 6.5968 6.6566 6.6625 6.6625 6.6922 6.6922 6.6983 6.7391 6.7391 6.7481 6.7561 6.7899 6.7899 6.8053 6.8139 6.8247 6.8247 6.8971 6.8971 6.9283 6.9283 6.9312 6.9390 6.9720 6.9720 7.0374 7.0374 7.0886 7.0886 7.0937 7.0972 7.1388 7.1388 7.2045 7.2420 7.2728 7.2728 7.4408 7.4408 7.4968 7.5241 7.5246 7.5246 7.7172 7.7231 7.7383 7.7383 8.2655 8.2655 8.4557 8.4557 8.4835 8.4953 8.5178 8.5178 8.7729 8.7729 9.0130 9.0198 9.0912 9.0912 9.2275 9.2275 9.5616 9.5651 9.9280 9.9280 9.9582 9.9655 10.1561 10.1561 10.5635 10.5635 10.6027 10.6027 10.6832 10.7071 11.0274 11.0274 11.2205 11.2273 11.2273 11.2559 11.5132 11.5132 12.1065 12.1065 12.3281 12.3561 12.3561 12.3609 12.8238 12.8238 12.8574 12.8606 13.5291 13.5291 13.5611 13.5611 13.7082 13.7082 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2968 0.2968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 15247 PWs) bands (ev): -4.8257 -4.8255 -4.3961 -4.3958 -4.2357 -4.2357 -3.2870 -3.2867 -2.7529 -2.7527 -2.3722 -2.3716 -2.2419 -2.2418 -1.7425 -1.7422 1.8566 1.8690 2.0773 2.0850 2.1136 2.1428 2.4132 2.4204 2.8211 2.8290 2.9130 2.9186 3.5013 3.5143 3.5827 3.6181 3.7956 3.7987 3.8780 3.9108 3.9935 4.0131 4.1080 4.2046 4.2564 4.2640 4.2930 4.3342 4.3573 4.3957 4.5338 4.5428 4.6630 4.6736 4.8604 4.8614 4.9776 5.0072 5.0790 5.0880 5.2476 5.2543 5.3654 5.3722 5.3804 5.3928 5.4158 5.4194 5.5259 5.5299 5.5500 5.5590 5.6087 5.6165 5.6294 5.6361 5.6471 5.6519 5.6583 5.6792 5.6941 5.7048 5.7345 5.7353 5.7486 5.7506 5.7906 5.7912 5.8256 5.8392 5.8522 5.8540 5.8968 5.9012 5.9407 5.9420 5.9625 5.9650 5.9847 6.0021 6.0307 6.0361 6.0581 6.0597 6.0954 6.1033 6.1331 6.1415 6.1445 6.1615 6.1691 6.1825 6.1850 6.2014 6.2188 6.2213 6.2405 6.2556 6.2682 6.2683 6.3035 6.3081 6.3261 6.3353 6.3693 6.3705 6.3809 6.3836 6.3926 6.4110 6.4207 6.4273 6.4423 6.4521 6.4687 6.4701 6.4930 6.4946 6.5199 6.5267 6.5477 6.5517 6.5714 6.5776 6.6011 6.6063 6.6387 6.6479 6.6922 6.6965 6.7284 6.7312 6.7614 6.7645 6.7843 6.7902 6.8072 6.8251 6.8287 6.8453 6.8596 6.8718 6.8869 6.8870 6.9022 6.9181 6.9352 6.9641 6.9947 7.0026 7.0056 7.0309 7.0463 7.0594 7.0680 7.0995 7.1486 7.1578 7.1908 7.2004 7.2369 7.2427 7.3691 7.3884 7.4119 7.4173 7.5675 7.5738 7.6653 7.6747 7.7500 7.7912 8.0373 8.0424 8.3738 8.3753 8.4224 8.4412 8.5599 8.5647 9.1192 9.1220 9.2095 9.2291 9.3730 9.4426 9.5572 9.5747 9.7181 9.7724 9.9050 9.9494 9.9898 10.0907 10.2249 10.2833 10.2986 10.3216 10.5727 10.6945 10.8188 10.8521 11.1630 11.1923 11.2154 11.3387 11.7084 11.7189 11.9842 11.9998 12.3315 12.3450 12.5256 12.5373 12.7623 12.7981 13.0047 13.0484 13.1380 13.1563 13.4109 13.4472 13.4771 13.4799 13.6321 13.6731 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9990 0.6133 0.2733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.3823 ( 15244 PWs) bands (ev): -4.7641 -4.7638 -4.3490 -4.3488 -4.1973 -4.1973 -3.3222 -3.3222 -2.8337 -2.8329 -2.4759 -2.4746 -2.3539 -2.3536 -1.9043 -1.9040 2.0459 2.0501 2.2326 2.2328 2.5462 2.5510 2.7598 2.7838 3.0747 3.0914 3.1431 3.1465 3.4675 3.5175 3.5311 3.5498 3.6456 3.7315 3.7557 3.7812 3.8179 3.8399 4.1519 4.2476 4.2708 4.2879 4.3859 4.3943 4.5466 4.5655 4.6329 4.6390 4.6770 4.7157 4.8780 4.8874 4.9119 4.9554 5.0147 5.0152 5.0572 5.0677 5.2843 5.2984 5.2988 5.3237 5.4547 5.4667 5.5210 5.5251 5.5484 5.5619 5.5963 5.6032 5.6226 5.6228 5.6441 5.6471 5.6605 5.6797 5.6987 5.7003 5.7250 5.7286 5.7477 5.7489 5.7642 5.7707 5.7924 5.8041 5.8246 5.8352 5.8982 5.9052 5.9189 5.9297 5.9544 5.9701 5.9966 6.0006 6.0288 6.0452 6.0490 6.0599 6.0780 6.0850 6.1080 6.1302 6.1378 6.1409 6.1651 6.1693 6.1825 6.1882 6.2067 6.2124 6.2328 6.2349 6.2514 6.2593 6.2742 6.2776 6.3148 6.3294 6.3349 6.3501 6.3506 6.3677 6.3770 6.3796 6.4027 6.4106 6.4188 6.4287 6.4505 6.4565 6.4599 6.4759 6.5027 6.5070 6.5249 6.5272 6.5550 6.5567 6.5862 6.6245 6.6263 6.6373 6.6590 6.6675 6.6828 6.6861 6.7281 6.7592 6.7615 6.7901 6.7977 6.8083 6.8436 6.8563 6.8581 6.8720 6.8963 6.8963 6.9278 6.9298 6.9588 6.9877 7.0132 7.0205 7.0286 7.0399 7.0513 7.0608 7.0894 7.1072 7.1364 7.1367 7.1740 7.1751 7.2227 7.2275 7.2685 7.2861 7.4209 7.4345 7.5104 7.5111 7.5882 7.5941 7.6876 7.7092 7.8085 7.8232 8.1541 8.1782 8.2104 8.2155 8.3537 8.3548 8.4906 8.4915 8.7561 8.7892 9.0191 9.0499 9.1570 9.1765 9.4899 9.5077 9.8923 9.9176 10.3896 10.4219 10.5346 10.5365 10.8764 10.9198 11.2797 11.2895 11.3618 11.3685 11.4797 11.4852 11.7949 11.8175 11.8658 11.9238 12.0587 12.0719 12.2445 12.2665 12.4371 12.4763 12.6834 12.6885 12.7296 12.7869 13.1436 13.1719 13.2840 13.2904 13.4728 13.4729 13.6003 13.6220 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9869 0.9472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 15273 PWs) bands (ev): -4.6872 -4.6869 -4.5227 -4.5213 -4.2754 -4.2742 -3.2986 -3.2983 -2.6468 -2.6467 -2.4478 -2.4463 -2.2951 -2.2938 -1.7503 -1.7493 2.1328 2.1658 2.2169 2.2382 2.3344 2.3505 2.3921 2.5842 2.6346 2.8161 2.9334 2.9485 3.0879 3.2069 3.2396 3.3754 3.9182 3.9270 3.9282 4.0121 4.1032 4.1875 4.2088 4.2096 4.2172 4.2309 4.2738 4.2839 4.3608 4.3873 4.4446 4.4582 4.4673 4.4996 4.8466 4.9029 4.9057 4.9491 4.9666 4.9963 5.2447 5.2527 5.3527 5.3631 5.3814 5.3897 5.4066 5.4198 5.5321 5.5504 5.5744 5.5772 5.6152 5.6205 5.6303 5.6439 5.6509 5.6573 5.6692 5.6706 5.7092 5.7183 5.7346 5.7550 5.7615 5.7652 5.8147 5.8180 5.8468 5.8888 5.8911 5.8972 5.9171 5.9219 5.9303 5.9437 5.9646 5.9781 5.9925 6.0002 6.0228 6.0339 6.0456 6.0501 6.0524 6.1007 6.1022 6.1034 6.1316 6.1503 6.1631 6.1785 6.1980 6.2042 6.2134 6.2301 6.2636 6.2705 6.2946 6.2953 6.2991 6.3375 6.3419 6.3590 6.3674 6.3679 6.3744 6.3939 6.4045 6.4097 6.4124 6.4397 6.4560 6.4618 6.4644 6.4889 6.4914 6.4996 6.5151 6.5178 6.5232 6.5346 6.5438 6.5636 6.5710 6.5820 6.6120 6.6389 6.6511 6.6950 6.7467 6.7487 6.7596 6.7759 6.7848 6.7903 6.8223 6.8435 6.8458 6.8706 6.8823 6.8840 6.8848 6.9415 6.9539 6.9558 6.9610 6.9700 7.0020 7.0191 7.0479 7.0753 7.1002 7.1114 7.1156 7.1207 7.1281 7.1722 7.1725 7.1797 7.2117 7.2492 7.3324 7.3472 7.4260 7.4466 7.4510 7.4687 7.5422 7.5506 7.6485 7.6869 7.7106 7.7166 8.2619 8.3173 8.3198 8.3619 8.5808 8.5967 8.9654 8.9670 9.1612 9.1699 9.2455 9.2571 9.6775 9.7193 9.7231 9.7658 9.9532 9.9941 10.0078 10.0549 10.1727 10.1830 10.1882 10.1886 11.0231 11.0353 11.0434 11.1242 11.1810 11.2020 11.4866 11.5994 11.7728 11.8566 12.0639 12.0678 12.1774 12.1949 12.4446 12.4780 12.5571 12.5861 13.2799 13.3597 13.3840 13.4175 13.4526 13.4601 13.6390 13.7081 14.0328 14.0625 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9823 0.9668 0.1010 0.0458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.3823 ( 15228 PWs) bands (ev): -4.6352 -4.6349 -4.4747 -4.4732 -4.2247 -4.2234 -3.2790 -3.2789 -2.8029 -2.8028 -2.5956 -2.5942 -2.3469 -2.3451 -1.9218 -1.9212 2.3797 2.3889 2.4773 2.5423 2.6662 2.7266 2.8523 2.8789 2.8914 2.9929 3.1739 3.2191 3.2520 3.3108 3.3366 3.4799 3.7035 3.7738 3.8131 3.9442 3.9607 3.9736 4.0546 4.0731 4.0983 4.0994 4.2256 4.2293 4.4318 4.4570 4.4871 4.4977 4.6417 4.6775 4.8706 4.9052 4.9288 4.9337 4.9461 4.9581 5.0280 5.0419 5.2729 5.2734 5.3332 5.3336 5.4570 5.4798 5.5204 5.5330 5.5617 5.5777 5.5918 5.6138 5.6166 5.6289 5.6573 5.6584 5.6666 5.6823 5.6944 5.6997 5.7011 5.7422 5.7575 5.7611 5.7973 5.8065 5.8411 5.8555 5.8666 5.8771 5.8786 5.8994 5.9179 5.9408 5.9452 5.9604 5.9797 5.9892 5.9936 6.0237 6.0502 6.0593 6.0779 6.0838 6.0923 6.0976 6.1282 6.1301 6.1544 6.1643 6.1786 6.1845 6.1921 6.2064 6.2201 6.2472 6.2518 6.2695 6.2833 6.2969 6.3017 6.3106 6.3336 6.3366 6.3467 6.3597 6.3643 6.3679 6.3857 6.3985 6.4368 6.4434 6.4486 6.4579 6.4807 6.4872 6.4876 6.4905 6.5176 6.5414 6.5486 6.5748 6.5802 6.6017 6.6519 6.6569 6.7046 6.7135 6.7153 6.7439 6.7484 6.7790 6.7872 6.7954 6.8098 6.8226 6.8362 6.8580 6.8713 6.8770 6.9113 6.9238 6.9309 6.9365 6.9713 6.9928 7.0058 7.0400 7.0492 7.0652 7.0873 7.0950 7.1033 7.1170 7.1556 7.1585 7.1592 7.1862 7.1994 7.2012 7.3032 7.3099 7.3457 7.3701 7.4114 7.4492 7.6125 7.6253 7.6330 7.6445 7.6788 7.6919 8.0591 8.0664 8.1150 8.1223 8.1231 8.1265 8.2705 8.3074 8.3282 8.3406 8.4805 8.5191 9.1565 9.1638 10.0948 10.1444 10.3437 10.3942 10.5958 10.6206 10.6733 10.7315 10.7400 10.8013 11.4583 11.5674 11.7746 11.8090 11.9265 11.9354 12.0364 12.0530 12.1490 12.1729 12.3014 12.3484 12.5732 12.6116 12.7130 12.7152 12.7830 12.8255 13.0486 13.0734 13.1781 13.1833 13.2871 13.2996 13.3878 13.4502 13.4551 13.5049 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9874 0.9786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3849 0.3823 ( 15244 PWs) bands (ev): -4.7641 -4.7638 -4.3490 -4.3487 -4.1972 -4.1972 -3.3229 -3.3225 -2.8327 -2.8327 -2.4752 -2.4749 -2.3542 -2.3540 -1.9042 -1.9041 2.0442 2.0495 2.2283 2.2287 2.5603 2.5672 2.7373 2.7669 3.0653 3.0795 3.1636 3.2027 3.4329 3.5028 3.5386 3.5670 3.6672 3.6944 3.7404 3.7646 3.8230 3.8941 4.1351 4.2208 4.2605 4.2794 4.4325 4.4479 4.5307 4.5402 4.6215 4.6264 4.6984 4.7012 4.8802 4.8881 4.9187 4.9283 5.0145 5.0206 5.0467 5.0665 5.2796 5.2984 5.3046 5.3366 5.4730 5.4866 5.5177 5.5233 5.5530 5.5551 5.6107 5.6123 5.6187 5.6368 5.6507 5.6550 5.6601 5.6719 5.6794 5.6847 5.7120 5.7126 5.7167 5.7364 5.7546 5.7750 5.8091 5.8151 5.8398 5.8515 5.8970 5.9122 5.9233 5.9326 5.9458 5.9662 5.9732 5.9947 5.9977 6.0322 6.0466 6.0549 6.0727 6.0854 6.1310 6.1439 6.1465 6.1545 6.1681 6.1841 6.1871 6.1991 6.2004 6.2142 6.2254 6.2291 6.2455 6.2588 6.2689 6.2832 6.2882 6.3319 6.3319 6.3439 6.3498 6.3718 6.3818 6.3890 6.4043 6.4054 6.4262 6.4301 6.4334 6.4409 6.4651 6.4651 6.4823 6.4925 6.5227 6.5235 6.5326 6.5634 6.5707 6.5847 6.6548 6.6557 6.6721 6.6820 6.6990 6.7198 6.7331 6.7378 6.7679 6.7776 6.8131 6.8174 6.8440 6.8488 6.8552 6.8675 6.9000 6.9053 6.9234 6.9330 6.9485 6.9554 6.9977 7.0000 7.0303 7.0375 7.0966 7.1022 7.1270 7.1311 7.1497 7.1680 7.2170 7.2296 7.2584 7.2609 7.2818 7.3012 7.4042 7.4189 7.4492 7.4610 7.6274 7.6333 7.6652 7.6933 7.7884 7.7891 8.0043 8.0225 8.2154 8.2387 8.3052 8.3487 8.4404 8.4587 8.9082 8.9216 9.0356 9.0836 9.1859 9.2209 9.5422 9.5424 9.8362 9.8845 10.2825 10.3030 10.6492 10.6564 10.8965 10.9315 11.3134 11.3520 11.3557 11.3862 11.4867 11.5237 11.5470 11.5494 11.8600 11.9109 12.0127 12.0282 12.3028 12.3228 12.4102 12.4165 12.7239 12.7538 12.8300 12.8346 13.0586 13.1067 13.1954 13.2218 13.4872 13.4923 13.6471 13.6562 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9000 0.4073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.2158 ev ! total energy = -1945.99240115 Ry Harris-Foulkes estimate = -1945.99240115 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -793.92438264 Ry hartree contribution = 639.89851511 Ry xc contribution = -758.46013289 Ry ewald contribution = -1033.50566347 Ry smearing contrib. (-TS) = -0.00073726 Ry convergence has been achieved in 16 iterations Writing output data file Cu7Te4.save init_run : 9.43s CPU 6.53s WALL ( 1 calls) electrons : 362.78s CPU 272.40s WALL ( 1 calls) Called by init_run: wfcinit : 7.36s CPU 5.30s WALL ( 1 calls) potinit : 0.25s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 276.15s CPU 225.20s WALL ( 17 calls) sum_band : 70.71s CPU 37.44s WALL ( 17 calls) v_of_rho : 0.39s CPU 0.20s WALL ( 17 calls) v_h : 0.03s CPU 0.01s WALL ( 17 calls) v_xc : 0.36s CPU 0.19s WALL ( 17 calls) newd : 15.40s CPU 9.29s WALL ( 17 calls) mix_rho : 0.45s CPU 0.23s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.57s CPU 0.83s WALL ( 245 calls) cegterg : 253.34s CPU 213.39s WALL ( 119 calls) Called by sum_band: sum_band:bec : 11.58s CPU 5.88s WALL ( 119 calls) addusdens : 5.83s CPU 3.94s WALL ( 17 calls) Called by *egterg: h_psi : 146.24s CPU 105.84s WALL ( 472 calls) s_psi : 25.70s CPU 25.74s WALL ( 472 calls) g_psi : 0.24s CPU 0.30s WALL ( 346 calls) cdiaghg : 51.60s CPU 52.38s WALL ( 458 calls) cegterg:over : 11.94s CPU 11.89s WALL ( 346 calls) cegterg:upda : 8.96s CPU 8.98s WALL ( 346 calls) cegterg:last : 4.23s CPU 4.27s WALL ( 119 calls) cdiaghg:chol : 3.58s CPU 3.60s WALL ( 458 calls) cdiaghg:inve : 2.64s CPU 2.72s WALL ( 458 calls) cdiaghg:para : 5.24s CPU 5.33s WALL ( 916 calls) Called by h_psi: h_psi:vloc : 103.99s CPU 64.13s WALL ( 472 calls) h_psi:vnl : 41.14s CPU 40.88s WALL ( 472 calls) add_vuspsi : 21.38s CPU 21.58s WALL ( 472 calls) General routines calbec : 41.00s CPU 30.07s WALL ( 591 calls) fft : 1.08s CPU 0.56s WALL ( 521 calls) ffts : 0.20s CPU 0.10s WALL ( 136 calls) fftw : 123.60s CPU 72.90s WALL ( 349412 calls) interpolate : 0.41s CPU 0.21s WALL ( 136 calls) Parallel routines fft_scatter : 45.24s CPU 30.88s WALL ( 350069 calls) PWSCF : 6m18.19s CPU 4m46.41s WALL This run was terminated on: 19:42:59 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=