Program PWSCF v.5.1.1 starts on 27Jun2015 at 9:26: 3 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 17 5 982 669 105 Max 23 18 6 991 684 112 Sum 1069 847 253 47345 32487 5167 bravais-lattice index = 14 lattice parameter (alat) = 8.1447 a.u. unit-cell volume = 769.7114 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 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)= 8.144719 celldm(2)= 1.000000 celldm(3)= 1.645012 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 1.645012 ) 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 0.607898 ) PseudoPot. # 1 for I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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: /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 I 7.00 126.90450 I( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8225058 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8225058 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8225058 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8225058 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8225058 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8225058 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1519746), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3039492), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1519746), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3039492), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1519746), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3039492), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1519746), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3039492), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1519746), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3039492), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1519746), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3039492), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1519746), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3039492), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1519746), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3039492), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1519746), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3039492), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1519746), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3039492), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 47345 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 32487 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 194, 44) NL pseudopotentials 0.20 Mb ( 97, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 991) G-vector shells 0.00 Mb ( 507) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 194, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 35.99938, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 45.4 secs per-process dynamical memory: 34.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 3.8 total cpu time spent up to now is 60.7 secs total energy = -312.26463776 Ry Harris-Foulkes estimate = -312.29434599 Ry estimated scf accuracy < 0.07097287 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 2.0 total cpu time spent up to now is 67.4 secs total energy = -312.27880856 Ry Harris-Foulkes estimate = -312.28338714 Ry estimated scf accuracy < 0.01722766 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.79E-05, avg # of iterations = 2.2 total cpu time spent up to now is 73.3 secs total energy = -312.28051449 Ry Harris-Foulkes estimate = -312.28100223 Ry estimated scf accuracy < 0.00328692 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.13E-06, avg # of iterations = 2.9 total cpu time spent up to now is 79.0 secs total energy = -312.28076861 Ry Harris-Foulkes estimate = -312.28075346 Ry estimated scf accuracy < 0.00013138 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 4.4 total cpu time spent up to now is 85.6 secs total energy = -312.28078194 Ry Harris-Foulkes estimate = -312.28078247 Ry estimated scf accuracy < 0.00001444 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.01E-08, avg # of iterations = 2.2 total cpu time spent up to now is 95.9 secs total energy = -312.28078455 Ry Harris-Foulkes estimate = -312.28078742 Ry estimated scf accuracy < 0.00000554 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-08, avg # of iterations = 2.0 total cpu time spent up to now is 101.8 secs total energy = -312.28078545 Ry Harris-Foulkes estimate = -312.28078546 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.81E-10, avg # of iterations = 3.0 total cpu time spent up to now is 108.2 secs total energy = -312.28078548 Ry Harris-Foulkes estimate = -312.28078547 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 2.0 total cpu time spent up to now is 113.9 secs total energy = -312.28078548 Ry Harris-Foulkes estimate = -312.28078548 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.49E-11, avg # of iterations = 2.0 total cpu time spent up to now is 122.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4007 PWs) bands (ev): -8.3710 -8.3710 -7.8566 -7.8566 -0.0098 -0.0098 1.5606 1.5606 1.7966 1.7966 2.1433 2.1433 2.1660 2.1660 2.1720 2.1720 3.6968 3.6968 3.7286 3.7286 3.7349 3.7349 3.8964 3.8964 3.9602 3.9602 4.8500 4.8500 4.9578 4.9578 5.2662 5.2662 5.6455 5.6455 5.6992 5.6992 6.6331 6.6331 7.5253 7.5253 10.3928 10.3931 10.4410 10.4415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1520 ( 4067 PWs) bands (ev): -8.3029 -8.3029 -7.9403 -7.9403 0.2369 0.2369 1.4051 1.4051 1.8065 1.8065 2.0035 2.0035 2.1444 2.1444 2.1646 2.1646 3.7358 3.7358 3.7463 3.7463 3.7555 3.7555 3.8738 3.8738 4.0492 4.0492 4.9049 4.9049 4.9172 4.9172 5.0569 5.0569 5.3434 5.3434 5.5796 5.5796 7.3930 7.3930 7.6234 7.6234 10.3009 10.3009 10.4894 10.4894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3039 ( 4096 PWs) bands (ev): -8.1292 -8.1292 -8.1292 -8.1292 0.8430 0.8430 0.8430 0.8430 1.8519 1.8519 1.8519 1.8519 2.1514 2.1514 2.1514 2.1514 3.7612 3.7612 3.7612 3.7612 3.8169 3.8169 3.8169 3.8169 4.3688 4.3688 4.3688 4.3688 5.1036 5.1036 5.1036 5.1036 5.3081 5.3081 5.3081 5.3081 7.8068 7.8068 7.8068 7.8068 10.7636 10.7636 10.7636 10.7637 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 4043 PWs) bands (ev): -8.3091 -8.3091 -7.8231 -7.8218 0.0367 0.1192 1.4359 1.4377 1.5831 1.7104 2.0280 2.0293 2.0664 2.0789 2.1610 2.1828 3.6270 3.6810 3.7063 3.7296 3.7556 3.7618 3.8782 3.8923 3.9311 3.9973 4.5867 4.5937 4.7529 4.7665 5.0431 5.0548 5.3344 5.3357 5.5267 5.5717 7.3070 7.3078 8.0216 8.1271 10.0286 10.0379 10.6439 10.6515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1520 ( 4041 PWs) bands (ev): -8.2442 -8.2441 -7.9014 -7.9004 0.2461 0.3274 1.2591 1.2960 1.6206 1.7432 1.8988 1.9434 2.0778 2.0874 2.1429 2.1497 3.6800 3.7128 3.7251 3.7505 3.7781 3.7782 3.8692 3.8703 4.0217 4.0645 4.6519 4.6579 4.7959 4.8032 4.8618 4.8653 5.1257 5.1834 5.3870 5.4006 7.8251 7.8691 8.1224 8.2295 9.9590 9.9792 10.5527 10.5707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3039 ( 4050 PWs) bands (ev): -8.0794 -8.0794 -8.0789 -8.0789 0.7578 0.7578 0.8309 0.8309 1.7271 1.7271 1.8257 1.8257 2.1065 2.1065 2.1111 2.1111 3.7468 3.7468 3.7505 3.7505 3.8126 3.8126 3.8213 3.8213 4.3578 4.3578 4.3630 4.3630 4.8417 4.8417 4.8801 4.8801 5.0991 5.0991 5.1045 5.1045 8.2835 8.2835 8.3926 8.3926 10.0760 10.0760 10.0911 10.0911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 4049 PWs) bands (ev): -8.1462 -8.1460 -7.7448 -7.7426 0.1671 0.4072 0.9340 1.0116 1.1179 1.3739 1.8507 1.8736 1.9857 2.0140 2.1554 2.1877 3.5526 3.6376 3.6915 3.7132 3.7750 3.7919 3.8206 3.8891 3.9440 4.0259 4.1927 4.2114 4.4633 4.4885 4.5640 4.5814 5.0569 5.0766 5.2273 5.3031 8.0550 8.0945 8.4212 8.4937 9.9557 10.1153 10.6023 10.6069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1520 ( 4047 PWs) bands (ev): -8.0910 -8.0910 -7.8077 -7.8060 0.2461 0.4190 0.8448 0.8577 1.2681 1.4998 1.8088 1.8280 2.0084 2.0275 2.1418 2.1631 3.6083 3.6774 3.7175 3.7409 3.7879 3.7990 3.8605 3.8665 3.9788 4.0579 4.2510 4.2766 4.4596 4.4787 4.5633 4.5924 4.9274 4.9506 5.1042 5.1542 8.0950 8.1194 8.5955 8.6751 9.9702 10.0089 10.2431 10.3685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3039 ( 4060 PWs) bands (ev): -7.9533 -7.9533 -7.9526 -7.9526 0.4996 0.4996 0.5851 0.5851 1.6112 1.6112 1.7273 1.7273 2.0774 2.0774 2.0783 2.0783 3.7078 3.7078 3.7361 3.7361 3.8020 3.8020 3.8410 3.8410 4.2377 4.2377 4.2581 4.2581 4.5280 4.5280 4.5438 4.5438 4.8072 4.8072 4.8400 4.8400 8.5037 8.5037 8.5956 8.5956 9.9070 9.9070 9.9401 9.9401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 4055 PWs) bands (ev): -7.9518 -7.9512 -7.6822 -7.6801 0.1341 0.3200 0.5637 0.5952 0.9137 1.2335 1.7417 1.7876 1.9392 1.9705 2.1249 2.1539 3.5342 3.6158 3.6964 3.7164 3.7646 3.7859 3.8034 3.8791 3.9775 3.9850 4.0093 4.1004 4.1490 4.2024 4.2422 4.2775 4.7755 4.7885 4.9664 5.0192 8.2360 8.2793 8.3780 8.4121 9.7733 9.8205 10.8545 10.9139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1520 ( 4064 PWs) bands (ev): -7.9129 -7.9127 -7.7224 -7.7208 0.0774 0.1835 0.3973 0.4053 1.2673 1.4380 1.7625 1.7700 1.9838 2.0038 2.1408 2.1603 3.5830 3.6664 3.7277 3.7420 3.7660 3.8029 3.8555 3.8718 3.9203 3.9859 4.0782 4.1112 4.1712 4.2292 4.3281 4.3653 4.7406 4.7569 4.8549 4.9033 7.9785 7.9823 8.4328 8.4713 9.8765 9.8946 10.2123 10.3324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3039 ( 4044 PWs) bands (ev): -7.8183 -7.8183 -7.8177 -7.8177 0.1412 0.1412 0.1819 0.1819 1.6456 1.6456 1.7006 1.7006 2.0881 2.0881 2.0942 2.0942 3.6766 3.6766 3.7336 3.7336 3.8108 3.8108 3.8692 3.8692 4.0161 4.0161 4.0480 4.0480 4.4615 4.4615 4.4700 4.4700 4.5810 4.5810 4.6138 4.6138 8.1795 8.1795 8.2207 8.2207 9.6792 9.6792 9.6984 9.6984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4072 PWs) bands (ev): -7.8490 -7.8490 -7.6723 -7.6723 0.0680 0.0680 0.4019 0.4019 1.2218 1.2218 1.7060 1.7060 1.9277 1.9277 2.1100 2.1100 3.5969 3.5969 3.7003 3.7003 3.7755 3.7755 3.8361 3.8361 3.9429 3.9429 3.9839 3.9839 4.0860 4.0860 4.1690 4.1690 4.6499 4.6499 4.8846 4.8846 8.2048 8.2048 8.4003 8.4003 9.6059 9.6059 10.9847 10.9847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1520 ( 4066 PWs) bands (ev): -7.8224 -7.8224 -7.6974 -7.6974 -0.0205 -0.0205 0.2190 0.2190 1.4369 1.4369 1.7417 1.7417 1.9918 1.9918 2.1355 2.1355 3.6406 3.6406 3.7252 3.7252 3.7848 3.7848 3.8688 3.8688 3.9313 3.9313 3.9718 3.9718 4.1714 4.1714 4.2607 4.2607 4.6501 4.6501 4.7694 4.7694 7.9547 7.9547 8.2908 8.2908 9.8983 9.8983 10.1237 10.1237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3039 ( 4056 PWs) bands (ev): -7.7592 -7.7592 -7.7592 -7.7592 -0.0121 -0.0121 -0.0121 -0.0121 1.6877 1.6877 1.6877 1.6877 2.1079 2.1079 2.1079 2.1079 3.6994 3.6994 3.6994 3.6994 3.8607 3.8607 3.8607 3.8607 3.9442 3.9442 3.9442 3.9442 4.4343 4.4343 4.4343 4.4343 4.5238 4.5238 4.5238 4.5238 8.0522 8.0522 8.0522 8.0522 9.5213 9.5213 9.5213 9.5213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 4045 PWs) bands (ev): -8.1963 -8.1962 -7.7669 -7.7649 0.1402 0.3227 1.1471 1.1517 1.2358 1.4870 1.8949 1.8998 1.9786 1.9844 2.1478 2.1780 3.5768 3.6387 3.6822 3.7461 3.7479 3.7938 3.8390 3.8927 3.9335 4.0219 4.3056 4.3097 4.4790 4.5162 4.6954 4.7112 5.1324 5.1447 5.2795 5.3501 7.9658 8.0077 8.6385 8.7840 9.7945 9.8120 10.5307 10.5662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1520 ( 4058 PWs) bands (ev): -8.1379 -8.1378 -7.8349 -7.8333 0.2659 0.4199 0.9858 1.0110 1.3618 1.5821 1.8049 1.8390 2.0005 2.0095 2.1358 2.1590 3.6342 3.6790 3.7077 3.7505 3.7860 3.7998 3.8636 3.8639 3.9949 4.0653 4.3722 4.3751 4.5106 4.5447 4.6246 4.6528 4.9736 5.0121 5.1403 5.1848 8.2411 8.2591 8.7160 8.8762 9.8523 9.8805 10.3854 10.3920 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3039 ( 4058 PWs) bands (ev): -7.9912 -7.9912 -7.9904 -7.9904 0.5950 0.5950 0.6976 0.6976 1.6012 1.6012 1.7649 1.7649 2.0375 2.0375 2.0996 2.0996 3.7217 3.7217 3.7401 3.7401 3.7996 3.7996 3.8364 3.8364 4.3003 4.3003 4.3143 4.3143 4.5760 4.5760 4.6130 4.6130 4.8356 4.8356 4.8713 4.8713 8.7454 8.7454 8.9283 8.9283 9.7558 9.7558 9.8543 9.8543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 4058 PWs) bands (ev): -8.0148 -8.0143 -7.6969 -7.6946 0.2144 0.5685 0.7103 0.7344 0.8311 1.2879 1.7339 1.7600 1.8577 1.8843 2.0973 2.1314 3.5359 3.5976 3.6781 3.7452 3.7679 3.7897 3.8224 3.8882 3.9632 3.9935 4.0629 4.1091 4.1808 4.2417 4.3359 4.3685 4.8669 4.8964 4.9336 5.0273 8.4961 8.6244 8.8802 8.9677 9.8316 9.9379 10.4181 10.4999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1520 ( 4058 PWs) bands (ev): -7.9698 -7.9697 -7.7453 -7.7434 0.1924 0.3614 0.5747 0.5870 1.2057 1.4495 1.6979 1.7294 1.9099 1.9217 2.1269 2.1549 3.5911 3.6452 3.7136 3.7530 3.7967 3.8077 3.8494 3.8637 3.9498 4.0139 4.1349 4.1699 4.2148 4.2589 4.3481 4.3745 4.7700 4.8140 4.8563 4.9339 8.3246 8.3874 8.9312 9.0892 9.9556 10.0139 10.2604 10.3487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3039 ( 4034 PWs) bands (ev): -7.8594 -7.8594 -7.8584 -7.8584 0.2859 0.2859 0.3897 0.3897 1.4984 1.4984 1.7325 1.7325 1.9869 1.9869 2.1158 2.1158 3.6838 3.6838 3.7440 3.7440 3.7898 3.7898 3.8649 3.8649 4.0979 4.0979 4.1307 4.1307 4.3994 4.3994 4.4590 4.4590 4.6015 4.6015 4.6408 4.6408 8.6249 8.6249 8.7360 8.7360 9.9357 9.9357 10.0216 10.0216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 4072 PWs) bands (ev): -7.8528 -7.8521 -7.6709 -7.6693 0.1342 0.2295 0.4661 0.5152 1.0746 1.3086 1.6292 1.6489 1.7623 1.8067 1.9828 2.0665 3.5491 3.5884 3.6695 3.7146 3.7684 3.7772 3.8433 3.8490 3.9143 3.9353 3.9787 4.0303 4.0544 4.1429 4.1772 4.2341 4.5985 4.6167 4.7710 4.8010 8.5946 8.7864 8.8366 8.8757 9.4540 9.5307 10.9261 10.9610 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1520 ( 4054 PWs) bands (ev): -7.8254 -7.8249 -7.6967 -7.6955 0.0465 0.1113 0.2949 0.3246 1.2800 1.4192 1.6485 1.6867 1.8602 1.9004 2.0848 2.1205 3.5954 3.6332 3.6910 3.7436 3.7837 3.8115 3.8487 3.8728 3.9124 3.9420 3.9831 4.0211 4.1177 4.1568 4.2721 4.2976 4.5598 4.5890 4.6989 4.7471 8.2692 8.3425 8.7793 8.8839 9.9629 10.0838 10.1208 10.2270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3039 ( 4054 PWs) bands (ev): -7.7606 -7.7606 -7.7594 -7.7594 0.0326 0.0326 0.1302 0.1302 1.4394 1.4394 1.6942 1.6942 2.0112 2.0112 2.1513 2.1513 3.6508 3.6508 3.7405 3.7405 3.8187 3.8187 3.8864 3.8864 3.9420 3.9420 3.9883 3.9883 4.3029 4.3029 4.3574 4.3574 4.5204 4.5204 4.5707 4.5707 8.3689 8.3689 8.4368 8.4368 9.7984 9.7984 9.8803 9.8803 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 4055 PWs) bands (ev): -7.8563 -7.8554 -7.6691 -7.6669 0.2430 0.4826 0.5006 0.6523 0.9143 1.3514 1.4850 1.5400 1.6142 1.6624 1.9672 1.9702 3.5320 3.5500 3.6906 3.7024 3.7578 3.7775 3.8294 3.8527 3.9405 3.9613 3.9685 4.0087 4.0576 4.1668 4.2165 4.2371 4.5929 4.6399 4.6472 4.7005 9.0422 9.2560 9.2665 9.3011 9.6494 9.7559 10.7816 10.8666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1520 ( 4048 PWs) bands (ev): -7.8281 -7.8276 -7.6958 -7.6941 0.1451 0.2686 0.3937 0.4440 1.1307 1.2726 1.5853 1.5869 1.7418 1.8126 2.0761 2.0907 3.5854 3.5871 3.6947 3.7640 3.7724 3.8072 3.8403 3.8665 3.9434 3.9642 3.9833 3.9937 4.1508 4.1756 4.2311 4.2501 4.5138 4.5599 4.6676 4.7101 8.7163 8.8260 9.2449 9.3459 9.8518 9.9345 10.6008 10.6566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3039 ( 4040 PWs) bands (ev): -7.7616 -7.7616 -7.7600 -7.7600 0.1102 0.1102 0.2873 0.2873 1.2239 1.2239 1.5895 1.5895 1.9885 1.9885 2.1517 2.1517 3.6296 3.6296 3.7511 3.7511 3.8112 3.8112 3.8793 3.8793 3.9543 3.9543 4.0314 4.0314 4.2039 4.2039 4.2848 4.2848 4.5412 4.5412 4.5706 4.5706 8.7018 8.7018 8.7929 8.7929 10.3862 10.3862 10.4933 10.4933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 4055 PWs) bands (ev): -7.7605 -7.7596 -7.6849 -7.6837 0.2355 0.3936 0.5358 0.6576 0.9419 1.1539 1.4678 1.4967 1.5423 1.6757 1.7678 1.8789 3.5350 3.5594 3.5740 3.7122 3.7441 3.7816 3.8190 3.8238 3.8928 3.9351 3.9879 4.0572 4.0945 4.1694 4.2640 4.2868 4.3804 4.4213 4.5348 4.5521 8.9975 8.9996 9.3059 9.6354 9.7379 9.8097 11.3883 11.5215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1520 ( 4061 PWs) bands (ev): -7.7477 -7.7471 -7.6942 -7.6933 0.1202 0.2137 0.3922 0.4504 0.9866 1.0734 1.5044 1.5128 1.7705 1.8824 1.9996 2.0308 3.5635 3.5817 3.6184 3.7695 3.7854 3.8002 3.8265 3.8376 3.9127 3.9446 3.9815 4.0625 4.0726 4.1374 4.3214 4.3310 4.3750 4.3826 4.5553 4.5678 8.8339 8.9679 9.3099 9.4497 9.6239 9.6373 10.7015 10.7862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3039 ( 4066 PWs) bands (ev): -7.7199 -7.7199 -7.7180 -7.7180 0.0517 0.0517 0.2810 0.2810 1.0541 1.0541 1.4701 1.4701 2.0227 2.0227 2.1718 2.1718 3.5849 3.5849 3.7552 3.7552 3.8213 3.8213 3.8624 3.8624 3.9249 3.9249 4.0287 4.0287 4.1353 4.1353 4.2122 4.2122 4.5315 4.5315 4.5598 4.5598 8.6695 8.6695 8.7432 8.7432 10.4859 10.4859 10.5747 10.5747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2503 ev ! total energy = -312.28078548 Ry Harris-Foulkes estimate = -312.28078548 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -140.80951615 Ry hartree contribution = 105.67643847 Ry xc contribution = -120.95312154 Ry ewald contribution = -156.19458626 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CuI.save init_run : 9.00s CPU 21.05s WALL ( 1 calls) electrons : 75.32s CPU 77.70s WALL ( 1 calls) Called by init_run: wfcinit : 2.19s CPU 3.62s WALL ( 1 calls) potinit : 0.50s CPU 1.67s WALL ( 1 calls) Called by electrons: c_bands : 61.06s CPU 61.63s WALL ( 11 calls) sum_band : 10.95s CPU 11.16s WALL ( 11 calls) v_of_rho : 0.36s CPU 0.98s WALL ( 11 calls) v_h : 0.03s CPU 0.04s WALL ( 11 calls) v_xc : 0.32s CPU 0.67s WALL ( 11 calls) newd : 2.99s CPU 3.19s WALL ( 11 calls) mix_rho : 0.43s CPU 1.16s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.23s WALL ( 690 calls) cegterg : 57.62s CPU 57.96s WALL ( 330 calls) Called by sum_band: sum_band:bec : 1.36s CPU 1.49s WALL ( 330 calls) addusdens : 0.79s CPU 0.79s WALL ( 11 calls) Called by *egterg: h_psi : 35.71s CPU 36.99s WALL ( 1268 calls) s_psi : 4.23s CPU 4.27s WALL ( 1268 calls) g_psi : 0.08s CPU 0.08s WALL ( 908 calls) cdiaghg : 10.50s CPU 10.81s WALL ( 1208 calls) cegterg:over : 3.72s CPU 3.43s WALL ( 908 calls) cegterg:upda : 0.52s CPU 0.82s WALL ( 908 calls) cegterg:last : 0.30s CPU 0.43s WALL ( 330 calls) Called by h_psi: h_psi:vloc : 27.96s CPU 28.42s WALL ( 1268 calls) h_psi:vnl : 7.70s CPU 8.42s WALL ( 1268 calls) add_vuspsi : 2.80s CPU 3.25s WALL ( 1268 calls) General routines calbec : 6.75s CPU 6.82s WALL ( 1598 calls) fft : 0.44s CPU 1.65s WALL ( 335 calls) ffts : 0.07s CPU 0.07s WALL ( 88 calls) fftw : 32.77s CPU 33.10s WALL ( 176700 calls) interpolate : 0.21s CPU 0.31s WALL ( 88 calls) Parallel routines fft_scatter : 21.13s CPU 21.25s WALL ( 177123 calls) PWSCF : 1m32.68s CPU 2m 8.92s WALL This run was terminated on: 9:28:11 27Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=