Program PWSCF v.5.1.1 starts on 31Jul2015 at 4: 5: 6 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), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 10 7 2 288 191 32 Max 11 8 3 293 204 41 Sum 499 379 121 13957 9499 1713 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 5.4613 a.u. unit-cell volume = 225.0214 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.461308 celldm(2)= 1.000000 celldm(3)= 1.595156 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 1.595156 ) 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 0.626898 ) PseudoPot. # 1 for H read from file: /home/autes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /home/autes/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 H 1.00 1.00790 H( 1.00) Cu 11.00 63.54600 Cu( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 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 = 2 120 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: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 50 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1253796), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2507592), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1253796), wk = 0.0148148 k( 6) = ( 0.0000000 0.1283001 0.2507592), wk = 0.0148148 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1253796), wk = 0.0148148 k( 9) = ( 0.0000000 0.2566001 0.2507592), wk = 0.0148148 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1253796), wk = 0.0148148 k( 12) = ( 0.0000000 0.3849002 0.2507592), wk = 0.0148148 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1253796), wk = 0.0148148 k( 15) = ( 0.0000000 0.5132002 0.2507592), wk = 0.0148148 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1253796), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2507592), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1253796), wk = 0.0296296 k( 21) = ( 0.1111111 0.3207501 0.2507592), wk = 0.0296296 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1253796), wk = 0.0296296 k( 24) = ( 0.1111111 0.4490502 0.2507592), wk = 0.0296296 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1253796), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2507592), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1253796), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2507592), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1253796), wk = 0.0296296 k( 33) = ( 0.2222222 0.5132002 0.2507592), wk = 0.0296296 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1253796), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2507592), wk = 0.0098765 k( 37) = ( 0.0000000 -0.1283001 0.1253796), wk = 0.0148148 k( 38) = ( 0.0000000 -0.1283001 0.2507592), wk = 0.0148148 k( 39) = ( 0.0000000 -0.2566001 0.1253796), wk = 0.0148148 k( 40) = ( 0.0000000 -0.2566001 0.2507592), wk = 0.0148148 k( 41) = ( 0.0000000 -0.3849002 0.1253796), wk = 0.0148148 k( 42) = ( 0.0000000 -0.3849002 0.2507592), wk = 0.0148148 k( 43) = ( 0.0000000 -0.5132002 0.1253796), wk = 0.0148148 k( 44) = ( 0.0000000 -0.5132002 0.2507592), wk = 0.0148148 k( 45) = ( -0.1111111 -0.3207501 0.1253796), wk = 0.0296296 k( 46) = ( -0.1111111 -0.3207501 0.2507592), wk = 0.0296296 k( 47) = ( -0.1111111 -0.4490502 0.1253796), wk = 0.0296296 k( 48) = ( -0.1111111 -0.4490502 0.2507592), wk = 0.0296296 k( 49) = ( -0.2222222 -0.5132002 0.1253796), wk = 0.0296296 k( 50) = ( -0.2222222 -0.5132002 0.2507592), wk = 0.0296296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0148148 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0148148 k( 7) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0148148 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0148148 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0148148 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0148148 k( 13) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0148148 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0148148 k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0296296 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0296296 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0296296 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0296296 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0296296 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0296296 k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 k( 37) = ( 0.0000000 -0.1111111 0.2000000), wk = 0.0148148 k( 38) = ( 0.0000000 -0.1111111 0.4000000), wk = 0.0148148 k( 39) = ( 0.0000000 -0.2222222 0.2000000), wk = 0.0148148 k( 40) = ( 0.0000000 -0.2222222 0.4000000), wk = 0.0148148 k( 41) = ( 0.0000000 -0.3333333 0.2000000), wk = 0.0148148 k( 42) = ( 0.0000000 -0.3333333 0.4000000), wk = 0.0148148 k( 43) = ( 0.0000000 -0.4444444 0.2000000), wk = 0.0148148 k( 44) = ( 0.0000000 -0.4444444 0.4000000), wk = 0.0148148 k( 45) = ( -0.1111111 -0.2222222 0.2000000), wk = 0.0296296 k( 46) = ( -0.1111111 -0.2222222 0.4000000), wk = 0.0296296 k( 47) = ( -0.1111111 -0.3333333 0.2000000), wk = 0.0296296 k( 48) = ( -0.1111111 -0.3333333 0.4000000), wk = 0.0296296 k( 49) = ( -0.2222222 -0.3333333 0.2000000), wk = 0.0296296 k( 50) = ( -0.2222222 -0.3333333 0.4000000), wk = 0.0296296 Dense grid: 13957 G-vectors FFT dimensions: ( 27, 27, 45) Smooth grid: 9499 G-vectors FFT dimensions: ( 24, 24, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 58, 32) NL pseudopotentials 0.03 Mb ( 29, 72) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 292) G-vector shells 0.00 Mb ( 151) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 58, 128) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 0.07 Mb ( 72, 2, 32) Arrays for rho mixing 0.09 Mb ( 729, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 23.99952, renormalised to 24.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 39.2 secs per-process dynamical memory: 23.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.73E-04, avg # of iterations = 1.1 total cpu time spent up to now is 47.0 secs total energy = -247.74511204 Ry Harris-Foulkes estimate = -247.80557482 Ry estimated scf accuracy < 0.14946923 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.23E-04, avg # of iterations = 2.0 total cpu time spent up to now is 50.3 secs total energy = -247.76348386 Ry Harris-Foulkes estimate = -247.77353732 Ry estimated scf accuracy < 0.03417875 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 1.4 total cpu time spent up to now is 52.9 secs total energy = -247.76170424 Ry Harris-Foulkes estimate = -247.76637807 Ry estimated scf accuracy < 0.00899663 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.75E-05, avg # of iterations = 2.3 total cpu time spent up to now is 55.9 secs total energy = -247.76309281 Ry Harris-Foulkes estimate = -247.76310400 Ry estimated scf accuracy < 0.00010493 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.37E-07, avg # of iterations = 3.6 total cpu time spent up to now is 59.5 secs total energy = -247.76310814 Ry Harris-Foulkes estimate = -247.76310395 Ry estimated scf accuracy < 0.00004323 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-07, avg # of iterations = 1.2 total cpu time spent up to now is 61.9 secs total energy = -247.76311213 Ry Harris-Foulkes estimate = -247.76311231 Ry estimated scf accuracy < 0.00000107 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.47E-09, avg # of iterations = 2.3 total cpu time spent up to now is 65.2 secs total energy = -247.76311226 Ry Harris-Foulkes estimate = -247.76311236 Ry estimated scf accuracy < 0.00000092 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.82E-09, avg # of iterations = 1.0 total cpu time spent up to now is 67.6 secs total energy = -247.76311202 Ry Harris-Foulkes estimate = -247.76311226 Ry estimated scf accuracy < 0.00000059 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.46E-09, avg # of iterations = 1.5 total cpu time spent up to now is 70.2 secs total energy = -247.76311211 Ry Harris-Foulkes estimate = -247.76311212 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 1.9 total cpu time spent up to now is 72.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1165 PWs) bands (ev): -1.5169 -1.5169 2.1159 2.1159 6.1730 6.1730 6.2004 6.2004 6.2860 6.2860 6.3950 6.3950 6.5358 6.5358 6.5864 6.5864 6.6057 6.6057 6.6864 6.6864 7.0827 7.0827 7.2049 7.2049 10.1378 10.1378 18.7452 18.7452 21.3205 21.3205 23.6301 23.6301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1254 ( 1177 PWs) bands (ev): -1.2531 -1.2531 1.6738 1.6738 6.1177 6.1177 6.1226 6.1226 6.1442 6.1442 6.2542 6.2542 6.3422 6.3422 6.4792 6.4792 6.7128 6.7128 6.7707 6.7707 7.0791 7.0791 7.1815 7.1815 11.5726 11.5726 18.3884 18.3884 21.3227 21.3227 23.9393 23.9395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2508 ( 1195 PWs) bands (ev): -0.4975 -0.4975 0.6051 0.6051 5.8406 5.8406 5.9460 5.9460 6.1318 6.1318 6.1804 6.1804 6.3091 6.3091 6.3699 6.3699 6.8913 6.8913 6.9429 6.9429 7.0263 7.0263 7.0962 7.0962 14.3386 14.3386 16.9789 16.9789 21.5135 21.5135 22.5517 22.5517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1168 PWs) bands (ev): -1.2472 -1.2470 2.2493 2.2506 6.0695 6.0715 6.1590 6.2304 6.2454 6.2824 6.3366 6.3562 6.4058 6.4602 6.5567 6.5671 6.5739 6.6053 6.6437 6.6526 7.1444 7.1652 7.6851 7.7929 10.2335 10.2490 18.2059 18.2079 19.4056 19.4304 22.1230 22.1244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1254 ( 1168 PWs) bands (ev): -0.9866 -0.9866 1.8453 1.8455 5.8980 5.9517 6.0366 6.0888 6.1653 6.1746 6.2919 6.2968 6.3524 6.3821 6.5177 6.5283 6.6998 6.7009 6.7507 6.7539 7.1204 7.1393 7.3720 7.4244 11.7565 11.7581 17.9984 18.0019 19.5113 19.5358 22.4483 22.4496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2508 ( 1182 PWs) bands (ev): -0.2435 -0.2428 0.8305 0.8317 5.7257 5.7671 5.8660 5.9052 6.1330 6.1424 6.2054 6.2058 6.3278 6.3513 6.4003 6.4198 6.8859 6.8921 6.9507 6.9511 7.0392 7.0520 7.1480 7.1612 14.5064 14.5097 16.9181 16.9252 20.0818 20.1061 21.6319 21.6405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1170 PWs) bands (ev): -0.4754 -0.4748 2.5629 2.5674 5.7473 5.7566 5.9735 6.0780 6.2095 6.2245 6.3373 6.3739 6.4711 6.4995 6.6047 6.6145 6.6792 6.6886 6.7592 6.7629 7.1905 7.2034 8.5516 8.6835 10.6819 10.7003 15.3718 15.3794 17.9426 17.9614 20.1267 20.1284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1254 ( 1185 PWs) bands (ev): -0.2268 -0.2266 2.2726 2.2747 5.6439 5.6658 5.8800 5.9515 6.1478 6.1563 6.3153 6.3165 6.4409 6.4573 6.6479 6.6592 6.7541 6.7643 6.7830 6.7971 7.1562 7.1689 7.8426 7.9288 12.3066 12.3082 15.6441 15.6556 17.5857 17.5970 20.4827 20.4839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2508 ( 1173 PWs) bands (ev): 0.4727 0.4736 1.4436 1.4447 5.5453 5.5809 5.6979 5.7326 6.1295 6.1305 6.2164 6.2270 6.4611 6.4653 6.5522 6.5618 6.9000 6.9125 6.9995 7.0024 7.0607 7.0769 7.3087 7.3491 14.6392 14.6520 15.9463 15.9502 17.6157 17.6462 20.1783 20.2150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1188 PWs) bands (ev): 0.6456 0.6466 2.8455 2.8531 5.4526 5.4790 5.8371 5.8845 6.1822 6.1985 6.3404 6.3748 6.4180 6.4341 6.8651 6.8992 6.9338 6.9525 6.9953 7.0189 7.2277 7.2462 9.1439 9.2597 11.6915 11.7114 12.6364 12.6413 16.3587 16.3893 18.6070 18.6113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1254 ( 1186 PWs) bands (ev): 0.8662 0.8667 2.7091 2.7148 5.4133 5.4254 5.7347 5.7744 6.1821 6.2047 6.3437 6.3638 6.4473 6.4779 6.8786 6.8811 6.9450 6.9519 6.9795 6.9895 7.1925 7.2092 8.3209 8.4181 12.1631 12.1644 13.7728 13.7941 15.7623 15.7750 18.9924 18.9948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2508 ( 1187 PWs) bands (ev): 1.4646 1.4649 2.2079 2.2091 5.3851 5.3932 5.5286 5.5460 6.2109 6.2462 6.3090 6.3465 6.5376 6.5456 6.7332 6.7375 7.0217 7.0323 7.0619 7.0747 7.1529 7.1709 7.5081 7.5702 12.8499 12.8540 13.8080 13.8083 17.3345 17.3627 20.0137 20.0467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1192 PWs) bands (ev): 1.6718 1.6718 2.9272 2.9323 5.3801 5.4115 5.6455 5.6730 6.1623 6.1645 6.3592 6.3933 6.4813 6.4934 7.1093 7.1172 7.1488 7.1629 7.2430 7.2515 7.4309 7.4649 8.5295 8.6167 11.5834 11.5954 13.3859 13.4375 14.9369 14.9493 16.9285 16.9969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1254 ( 1192 PWs) bands (ev): 1.8434 1.8437 2.9012 2.9056 5.3534 5.3808 5.5295 5.5573 6.2299 6.2311 6.4669 6.4760 6.5696 6.6080 7.0431 7.0460 7.1481 7.1525 7.1928 7.2019 7.3331 7.3478 8.2595 8.3415 11.0579 11.0650 12.8876 12.9010 15.9099 15.9315 18.1759 18.1830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2508 ( 1184 PWs) bands (ev): 2.2750 2.2752 2.7092 2.7110 5.3211 5.3273 5.4065 5.4143 6.3806 6.3959 6.5757 6.5863 6.6488 6.6901 6.8374 6.8512 7.1425 7.1559 7.1698 7.1789 7.2867 7.2999 7.7098 7.7590 11.0248 11.0280 11.7138 11.7147 18.4068 18.4257 19.3177 19.3193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1172 PWs) bands (ev): -0.7255 -0.7250 2.4724 2.4759 5.9099 5.9224 5.9385 6.0116 6.2545 6.2551 6.3126 6.3448 6.5026 6.5038 6.5444 6.6035 6.6297 6.6450 6.7132 6.7295 7.1711 7.1852 8.3277 8.4565 10.5124 10.5331 17.0738 17.0963 17.1233 17.1345 20.5084 20.5411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1254 ( 1182 PWs) bands (ev): -0.4725 -0.4725 2.1451 2.1463 5.7324 5.7938 5.9037 5.9196 6.1610 6.1745 6.2955 6.3001 6.4229 6.4628 6.5911 6.5919 6.7366 6.7429 6.7706 6.7744 7.1436 7.1569 7.7133 7.7943 12.1371 12.1372 17.0558 17.0659 17.3698 17.3983 20.2890 20.3055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2508 ( 1173 PWs) bands (ev): 0.2429 0.2438 1.2512 1.2525 5.6000 5.6467 5.7500 5.7867 6.1057 6.1222 6.2000 6.2088 6.4218 6.4452 6.5015 6.5161 6.8967 6.9053 6.9753 6.9863 7.0587 7.0691 7.2613 7.2970 14.7199 14.7292 16.4842 16.4977 18.4262 18.4686 20.2375 20.2419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1186 PWs) bands (ev): 0.2309 0.2318 2.7634 2.7703 5.6244 5.6519 5.8219 5.8866 6.1676 6.2032 6.3161 6.3290 6.4665 6.4686 6.6742 6.6797 6.8691 6.8895 6.9783 6.9830 7.1936 7.2184 9.0425 9.1574 11.3489 11.3535 13.9857 13.9916 15.9434 15.9463 18.5354 18.5880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1254 ( 1185 PWs) bands (ev): 0.4641 0.4646 2.5749 2.5796 5.5553 5.5821 5.7446 5.8013 6.1125 6.1515 6.2958 6.3158 6.4323 6.4564 6.7185 6.7336 6.9096 6.9267 6.9389 6.9574 7.1812 7.2010 8.2015 8.2920 12.7113 12.7152 14.4551 14.4725 16.0058 16.0233 18.0162 18.0648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2508 ( 1182 PWs) bands (ev): 1.1077 1.1082 1.9490 1.9492 5.4669 5.4958 5.5917 5.6167 6.1061 6.1163 6.2031 6.2154 6.5039 6.5239 6.6634 6.6784 7.0011 7.0166 7.0469 7.0578 7.1531 7.1618 7.4582 7.5172 14.0498 14.0626 14.9205 14.9360 17.1698 17.2162 18.1494 18.2250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1192 PWs) bands (ev): 1.3558 1.3564 2.9198 2.9273 5.4446 5.4733 5.7392 5.7720 6.1185 6.1451 6.2996 6.3740 6.4488 6.5096 6.9263 6.9352 7.0887 7.1126 7.1801 7.2114 7.3405 7.3952 9.1678 9.2581 11.8164 11.8196 12.9238 12.9631 15.0341 15.0434 16.5011 16.5389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1254 ( 1190 PWs) bands (ev): 1.5476 1.5478 2.8655 2.8719 5.4132 5.4386 5.6472 5.6911 6.1221 6.1926 6.3009 6.3876 6.4726 6.5221 6.9206 6.9288 7.0489 7.0621 7.1509 7.1609 7.3656 7.3936 8.6038 8.6889 11.5127 11.5185 13.6412 13.6690 15.4017 15.4292 16.3517 16.3927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2508 ( 1180 PWs) bands (ev): 2.0443 2.0445 2.5851 2.5875 5.3805 5.3986 5.4870 5.5152 6.1844 6.2360 6.2927 6.3420 6.5506 6.6061 6.7592 6.7724 7.0750 7.0882 7.1907 7.2087 7.4131 7.4210 7.7966 7.8530 11.8927 11.8960 12.7741 12.7787 16.6434 16.6529 17.6989 17.7345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 1184 PWs) bands (ev): 1.9687 1.9689 2.9022 2.9041 5.4524 5.4616 5.6600 5.6776 6.1211 6.1358 6.3186 6.3574 6.5081 6.5500 7.1139 7.1286 7.1305 7.1553 7.2233 7.2340 7.8941 7.9229 8.2580 8.2790 11.7683 11.7726 13.8049 13.8174 15.1530 15.1904 15.6418 15.6642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1254 ( 1188 PWs) bands (ev): 2.1208 2.1208 2.9086 2.9102 5.4575 5.4627 5.5309 5.5515 6.1232 6.1736 6.4395 6.4518 6.5481 6.5763 7.0377 7.0414 7.1339 7.1387 7.2026 7.2098 7.7991 7.8212 8.1936 8.2146 11.2423 11.2468 12.6512 12.6555 15.4770 15.4813 17.0514 17.0974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2508 ( 1186 PWs) bands (ev): 2.4869 2.4870 2.8121 2.8128 5.3931 5.4039 5.4307 5.4547 6.2023 6.2664 6.4423 6.4817 6.6238 6.6910 6.8064 6.8558 7.1266 7.1301 7.1945 7.2006 7.7494 7.7653 8.0083 8.0267 10.9309 10.9354 11.4279 11.4286 16.3388 16.3404 17.5557 17.5697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1196 PWs) bands (ev): 1.2237 1.2246 2.9095 2.9176 5.6197 5.6322 5.6771 5.6975 6.0916 6.1147 6.2927 6.3717 6.4776 6.5001 6.7636 6.7691 7.0979 7.1172 7.1542 7.1787 7.3578 7.4149 9.4658 9.5386 12.6597 12.7100 13.1400 13.1474 13.2249 13.2304 16.8319 16.8826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1254 ( 1187 PWs) bands (ev): 1.4231 1.4235 2.8444 2.8512 5.5702 5.5839 5.6423 5.6673 6.0872 6.0957 6.2246 6.2813 6.4671 6.4775 6.8172 6.8206 7.0201 7.0296 7.1511 7.1683 7.4187 7.4493 8.7516 8.8235 12.5471 12.5535 13.3476 13.3573 14.9265 14.9750 15.9837 16.0116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2508 ( 1186 PWs) bands (ev): 1.9451 1.9452 2.5285 2.5310 5.4752 5.4853 5.5446 5.5565 6.0785 6.0880 6.1524 6.1774 6.5100 6.5113 6.7192 6.7262 7.0723 7.0810 7.1983 7.2129 7.5062 7.5067 7.8768 7.9276 12.9969 13.0018 13.5300 13.5417 15.3276 15.3477 16.0720 16.1017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1196 PWs) bands (ev): 2.1015 2.1024 2.8706 2.8762 5.5327 5.5387 5.7859 5.7935 6.0635 6.1019 6.2242 6.2820 6.5934 6.6257 6.9449 6.9514 7.1373 7.1457 7.1673 7.1788 7.9763 8.0275 9.0557 9.1106 11.5824 11.5876 13.4033 13.4281 14.4010 14.4756 15.2371 15.2681 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1254 ( 1189 PWs) bands (ev): 2.2463 2.2474 2.8957 2.9008 5.5494 5.5643 5.7089 5.7389 6.0315 6.0720 6.1798 6.2188 6.5911 6.6264 6.9589 6.9678 7.0281 7.0329 7.1805 7.1831 8.0261 8.0639 8.9048 8.9544 11.4852 11.4932 12.7721 12.7826 13.9601 13.9857 16.0633 16.1130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2508 ( 1190 PWs) bands (ev): 2.5855 2.5861 2.8544 2.8569 5.5349 5.5636 5.5847 5.6283 5.9997 6.0460 6.1243 6.1497 6.5871 6.6183 6.7686 6.7771 7.0812 7.0865 7.1786 7.1799 8.1724 8.1831 8.5116 8.5372 11.5538 11.5620 12.1869 12.1901 13.8530 13.8671 14.9750 14.9865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1188 PWs) bands (ev): 2.6198 2.6199 2.6199 2.6257 5.5444 5.5444 5.8873 5.8873 6.0509 6.1454 6.1857 6.1857 6.7205 6.7205 6.9772 6.9772 7.0548 7.0671 7.1511 7.1511 8.8407 8.8407 8.8971 8.9523 10.4401 10.4401 14.0810 14.0858 14.0980 14.0980 16.3148 16.3148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1254 ( 1188 PWs) bands (ev): 2.7085 2.7085 2.7087 2.7146 5.6046 5.6046 5.8940 5.8940 5.9600 6.0364 6.0603 6.0603 6.6907 6.6907 6.9869 6.9869 7.0540 7.0540 7.0650 7.0736 8.8330 8.8330 8.9072 8.9531 10.8325 10.8325 13.1256 13.1390 13.1520 13.1520 15.0658 15.0658 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2508 ( 1182 PWs) bands (ev): 2.8670 2.8670 2.8688 2.8719 5.7422 5.7422 5.8074 5.8131 5.8131 5.8370 5.9300 5.9300 6.6174 6.6174 6.7995 6.7995 7.0750 7.0778 7.1076 7.1076 8.8198 8.8198 8.9313 8.9497 11.8517 11.8517 12.2711 12.2765 12.2962 12.2962 13.3088 13.3088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1283 0.1254 ( 1168 PWs) bands (ev): -0.9866 -0.9866 1.8453 1.8455 5.8980 5.9517 6.0366 6.0888 6.1653 6.1746 6.2919 6.2968 6.3524 6.3821 6.5177 6.5283 6.6998 6.7009 6.7507 6.7539 7.1204 7.1393 7.3720 7.4244 11.7565 11.7581 17.9984 18.0019 19.5113 19.5358 22.4483 22.4496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1283 0.2508 ( 1182 PWs) bands (ev): -0.2435 -0.2428 0.8305 0.8317 5.7257 5.7671 5.8660 5.9052 6.1330 6.1424 6.2054 6.2058 6.3278 6.3513 6.4003 6.4198 6.8859 6.8921 6.9507 6.9511 7.0392 7.0520 7.1480 7.1612 14.5064 14.5097 16.9181 16.9252 20.0818 20.1061 21.6319 21.6405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2566 0.1254 ( 1185 PWs) bands (ev): -0.2268 -0.2266 2.2726 2.2747 5.6439 5.6658 5.8800 5.9515 6.1478 6.1563 6.3153 6.3165 6.4409 6.4573 6.6478 6.6592 6.7541 6.7643 6.7830 6.7971 7.1562 7.1689 7.8426 7.9288 12.3066 12.3082 15.6441 15.6556 17.5857 17.5970 20.4827 20.4839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2566 0.2508 ( 1173 PWs) bands (ev): 0.4727 0.4736 1.4436 1.4447 5.5453 5.5809 5.6979 5.7326 6.1295 6.1305 6.2164 6.2270 6.4611 6.4653 6.5522 6.5618 6.9000 6.9125 6.9995 7.0024 7.0607 7.0769 7.3087 7.3491 14.6392 14.6520 15.9463 15.9502 17.6157 17.6462 20.1783 20.2150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3849 0.1254 ( 1186 PWs) bands (ev): 0.8662 0.8667 2.7091 2.7148 5.4133 5.4254 5.7347 5.7744 6.1821 6.2047 6.3437 6.3638 6.4473 6.4779 6.8786 6.8811 6.9450 6.9519 6.9795 6.9895 7.1925 7.2092 8.3209 8.4181 12.1631 12.1644 13.7728 13.7941 15.7623 15.7750 18.9924 18.9948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3849 0.2508 ( 1187 PWs) bands (ev): 1.4646 1.4649 2.2079 2.2091 5.3851 5.3932 5.5286 5.5460 6.2109 6.2462 6.3090 6.3465 6.5376 6.5456 6.7332 6.7375 7.0217 7.0323 7.0619 7.0747 7.1529 7.1709 7.5081 7.5702 12.8499 12.8540 13.8080 13.8083 17.3345 17.3627 20.0137 20.0467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5132 0.1254 ( 1192 PWs) bands (ev): 1.8434 1.8437 2.9012 2.9056 5.3534 5.3808 5.5295 5.5573 6.2299 6.2311 6.4669 6.4760 6.5696 6.6080 7.0431 7.0460 7.1481 7.1525 7.1928 7.2019 7.3331 7.3478 8.2595 8.3415 11.0579 11.0650 12.8876 12.9010 15.9099 15.9315 18.1759 18.1830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5132 0.2508 ( 1184 PWs) bands (ev): 2.2750 2.2752 2.7092 2.7111 5.3211 5.3273 5.4065 5.4143 6.3806 6.3959 6.5757 6.5863 6.6488 6.6901 6.8374 6.8512 7.1425 7.1559 7.1698 7.1789 7.2867 7.2999 7.7098 7.7590 11.0248 11.0280 11.7138 11.7147 18.4068 18.4257 19.3177 19.3193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.3208 0.1254 ( 1185 PWs) bands (ev): 0.4641 0.4646 2.5749 2.5796 5.5553 5.5821 5.7446 5.8013 6.1125 6.1515 6.2958 6.3158 6.4323 6.4564 6.7185 6.7336 6.9096 6.9267 6.9389 6.9574 7.1812 7.2010 8.2015 8.2920 12.7113 12.7152 14.4551 14.4725 16.0058 16.0233 18.0162 18.0648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.3208 0.2508 ( 1182 PWs) bands (ev): 1.1077 1.1082 1.9490 1.9492 5.4669 5.4958 5.5917 5.6167 6.1061 6.1163 6.2031 6.2154 6.5039 6.5239 6.6634 6.6784 7.0011 7.0166 7.0469 7.0578 7.1531 7.1618 7.4582 7.5172 14.0498 14.0626 14.9205 14.9360 17.1698 17.2162 18.1494 18.2250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.4491 0.1254 ( 1190 PWs) bands (ev): 1.5476 1.5478 2.8655 2.8719 5.4132 5.4386 5.6472 5.6911 6.1221 6.1926 6.3009 6.3876 6.4726 6.5221 6.9206 6.9288 7.0489 7.0621 7.1509 7.1609 7.3656 7.3936 8.6038 8.6889 11.5127 11.5185 13.6412 13.6690 15.4017 15.4292 16.3517 16.3927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111-0.4491 0.2508 ( 1180 PWs) bands (ev): 2.0443 2.0445 2.5851 2.5875 5.3805 5.3986 5.4870 5.5152 6.1844 6.2360 6.2927 6.3420 6.5506 6.6061 6.7592 6.7724 7.0750 7.0882 7.1907 7.2087 7.4131 7.4210 7.7966 7.8530 11.8927 11.8960 12.7741 12.7787 16.6434 16.6529 17.6989 17.7345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.5132 0.1254 ( 1189 PWs) bands (ev): 2.2463 2.2474 2.8957 2.9008 5.5494 5.5643 5.7089 5.7389 6.0315 6.0720 6.1798 6.2188 6.5911 6.6264 6.9589 6.9678 7.0281 7.0329 7.1805 7.1831 8.0261 8.0639 8.9048 8.9544 11.4852 11.4932 12.7721 12.7826 13.9601 13.9857 16.0633 16.1130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222-0.5132 0.2508 ( 1190 PWs) bands (ev): 2.5855 2.5861 2.8544 2.8569 5.5349 5.5636 5.5847 5.6283 5.9997 6.0460 6.1243 6.1497 6.5871 6.6183 6.7686 6.7771 7.0812 7.0865 7.1786 7.1799 8.1724 8.1831 8.5116 8.5372 11.5538 11.5620 12.1869 12.1901 13.8530 13.8671 14.9750 14.9865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.8162 ev ! total energy = -247.76311211 Ry Harris-Foulkes estimate = -247.76311211 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -77.14424531 Ry hartree contribution = 70.57455461 Ry xc contribution = -90.68020079 Ry ewald contribution = -150.51322063 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CuH.save init_run : 4.08s CPU 15.94s WALL ( 1 calls) electrons : 31.80s CPU 33.95s WALL ( 1 calls) Called by init_run: wfcinit : 1.16s CPU 2.34s WALL ( 1 calls) potinit : 0.19s CPU 1.60s WALL ( 1 calls) Called by electrons: c_bands : 26.30s CPU 26.77s WALL ( 11 calls) sum_band : 4.25s CPU 4.55s WALL ( 11 calls) v_of_rho : 0.16s CPU 0.87s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.14s CPU 0.48s WALL ( 11 calls) newd : 0.97s CPU 1.15s WALL ( 11 calls) mix_rho : 0.31s CPU 0.96s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.08s WALL ( 1150 calls) cegterg : 25.04s CPU 25.21s WALL ( 550 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.69s WALL ( 550 calls) addusdens : 0.12s CPU 0.12s WALL ( 11 calls) Called by *egterg: h_psi : 13.64s CPU 14.89s WALL ( 1675 calls) s_psi : 1.58s CPU 1.72s WALL ( 1675 calls) g_psi : 0.01s CPU 0.02s WALL ( 1075 calls) cdiaghg : 5.80s CPU 5.69s WALL ( 1575 calls) cegterg:over : 2.00s CPU 1.66s WALL ( 1075 calls) cegterg:upda : 0.02s CPU 0.14s WALL ( 1075 calls) cegterg:last : 0.02s CPU 0.09s WALL ( 550 calls) Called by h_psi: h_psi:vloc : 10.78s CPU 11.43s WALL ( 1675 calls) h_psi:vnl : 2.84s CPU 3.43s WALL ( 1675 calls) add_vuspsi : 0.56s CPU 1.14s WALL ( 1675 calls) General routines calbec : 3.13s CPU 2.95s WALL ( 2225 calls) fft : 0.44s CPU 1.56s WALL ( 335 calls) ffts : 0.03s CPU 0.24s WALL ( 88 calls) fftw : 12.80s CPU 13.43s WALL ( 196912 calls) interpolate : 0.08s CPU 0.29s WALL ( 88 calls) Parallel routines fft_scatter : 10.16s CPU 10.59s WALL ( 197335 calls) PWSCF : 0m42.31s CPU 1m17.02s WALL This run was terminated on: 4: 6:22 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=