Program PWSCF v.5.1.1 starts on 19Jul2015 at 7:58:29 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 5 982 667 105 Max 23 18 6 988 684 112 Sum 1069 835 241 47287 32321 5131 bravais-lattice index = 14 lattice parameter (alat) = 8.0861 a.u. unit-cell volume = 767.0253 (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)= 8.086138 celldm(2)= 1.000000 celldm(3)= 1.675158 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 1.675158 ) 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 0.596959 ) 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) 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: 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= 35 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 0.1492397), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2984794), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1492397), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2984794), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1492397), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2984794), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1492397), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2984794), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1492397), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2984794), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1492397), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2984794), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1492397), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2984794), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1492397), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2984794), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1492397), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2984794), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1492397), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2984794), wk = 0.0234375 k( 31) = ( 0.0000000 -0.1443376 0.1492397), wk = 0.0234375 k( 32) = ( 0.0000000 -0.2886751 0.1492397), wk = 0.0234375 k( 33) = ( 0.0000000 -0.4330127 0.1492397), wk = 0.0234375 k( 34) = ( -0.1250000 -0.3608439 0.1492397), wk = 0.0468750 k( 35) = ( -0.1250000 -0.5051815 0.1492397), wk = 0.0468750 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 = 0.0234375 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 = 0.0234375 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 = 0.0234375 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 = 0.0468750 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 = 0.0468750 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 k( 31) = ( 0.0000000 -0.1250000 0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 -0.3750000 0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 -0.2500000 0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 -0.3750000 0.2500000), wk = 0.0468750 Dense grid: 47287 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 32321 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 176, 44) NL pseudopotentials 0.18 Mb ( 88, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 986) G-vector shells 0.00 Mb ( 478) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.47 Mb ( 176, 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 41.0 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 = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 3.6 total cpu time spent up to now is 58.8 secs total energy = -312.25730102 Ry Harris-Foulkes estimate = -312.28580182 Ry estimated scf accuracy < 0.06729063 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 2.7 total cpu time spent up to now is 66.5 secs total energy = -312.27103933 Ry Harris-Foulkes estimate = -312.27652365 Ry estimated scf accuracy < 0.01927239 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.35E-05, avg # of iterations = 2.0 total cpu time spent up to now is 73.5 secs total energy = -312.27339362 Ry Harris-Foulkes estimate = -312.27369999 Ry estimated scf accuracy < 0.00278715 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.74E-06, avg # of iterations = 2.5 total cpu time spent up to now is 79.6 secs total energy = -312.27355241 Ry Harris-Foulkes estimate = -312.27353340 Ry estimated scf accuracy < 0.00029943 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.32E-07, avg # of iterations = 4.1 total cpu time spent up to now is 86.7 secs total energy = -312.27357705 Ry Harris-Foulkes estimate = -312.27357787 Ry estimated scf accuracy < 0.00003673 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 2.2 total cpu time spent up to now is 93.2 secs total energy = -312.27358210 Ry Harris-Foulkes estimate = -312.27358153 Ry estimated scf accuracy < 0.00001018 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 2.2 total cpu time spent up to now is 99.7 secs total energy = -312.27358346 Ry Harris-Foulkes estimate = -312.27358351 Ry estimated scf accuracy < 0.00000151 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.19E-09, avg # of iterations = 2.1 total cpu time spent up to now is 107.0 secs total energy = -312.27358370 Ry Harris-Foulkes estimate = -312.27358388 Ry estimated scf accuracy < 0.00000052 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 2.0 total cpu time spent up to now is 114.3 secs total energy = -312.27358379 Ry Harris-Foulkes estimate = -312.27358392 Ry estimated scf accuracy < 0.00000025 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.05E-10, avg # of iterations = 2.0 total cpu time spent up to now is 121.6 secs total energy = -312.27358386 Ry Harris-Foulkes estimate = -312.27358386 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.63E-11, avg # of iterations = 1.3 total cpu time spent up to now is 127.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3995 PWs) bands (ev): -8.5042 -8.5042 -7.7712 -7.7712 0.0390 0.0390 1.3189 1.3189 1.7092 1.7092 1.8375 1.8375 2.2060 2.2060 2.2935 2.2935 3.3506 3.3506 3.4897 3.4897 3.8321 3.8321 3.9415 3.9415 3.9495 3.9495 5.0009 5.0009 5.0875 5.0875 5.1303 5.1303 5.5135 5.5135 5.6157 5.6157 6.9518 6.9518 7.3658 7.3658 10.5725 10.5725 10.6858 10.6861 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 0.1492 ( 4031 PWs) bands (ev): -8.4708 -8.4708 -7.8176 -7.8176 0.2587 0.2587 1.2899 1.2899 1.7059 1.7060 1.7094 1.7094 2.0885 2.0885 2.2951 2.2954 3.3556 3.3556 3.4968 3.4975 3.8330 3.8330 3.9393 3.9393 3.9459 3.9469 4.9811 4.9811 5.0275 5.0275 5.1625 5.1643 5.3448 5.3448 5.5741 5.5754 7.2705 7.2705 7.6691 7.6691 10.2832 10.2832 10.5640 10.5640 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 0.0000-0.2985 ( 4050 PWs) bands (ev): -8.4321 -8.4321 -7.8691 -7.8691 0.6257 0.6257 1.1296 1.1296 1.4997 1.4997 1.7027 1.7027 2.0335 2.0335 2.2969 2.2969 3.3607 3.3607 3.5048 3.5048 3.8361 3.8361 3.9370 3.9370 3.9435 3.9435 4.8916 4.8916 5.0556 5.0556 5.2048 5.2048 5.2553 5.2553 5.5253 5.5253 7.4102 7.4102 8.0215 8.0215 10.3625 10.3625 10.5238 10.5240 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 ( 4029 PWs) bands (ev): -8.4420 -8.4418 -7.7292 -7.7292 0.0980 0.1232 1.1051 1.2694 1.5868 1.6427 1.6707 1.8039 2.1069 2.1953 2.2342 2.2763 3.3458 3.3559 3.4774 3.4779 3.8074 3.8158 3.9189 3.9266 3.9381 3.9424 4.6152 4.6212 4.8674 4.8797 4.9300 4.9489 5.2421 5.2586 5.4604 5.4621 7.5403 7.6070 7.9308 8.0019 10.2909 10.3096 10.6559 10.6807 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 0.1492 ( 4043 PWs) bands (ev): -8.4111 -8.4108 -7.7716 -7.7715 0.2693 0.3117 1.0505 1.2578 1.5186 1.6415 1.6511 1.7280 2.0340 2.0736 2.2553 2.2637 3.3506 3.3583 3.4818 3.4827 3.8137 3.8221 3.9208 3.9231 3.9384 3.9386 4.6655 4.6677 4.8467 4.8721 4.9211 4.9289 5.1125 5.1486 5.3895 5.3947 7.8519 7.9294 8.1464 8.2378 9.8777 9.8914 10.5725 10.6163 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 0.1443-0.2985 ( 4058 PWs) bands (ev): -8.3757 -8.3753 -7.8183 -7.8181 0.5212 0.6313 0.8893 1.1234 1.4668 1.5631 1.6584 1.6673 1.9559 2.0040 2.2502 2.2568 3.3557 3.3611 3.4885 3.4893 3.8224 3.8284 3.9171 3.9226 3.9372 3.9404 4.7097 4.7186 4.8039 4.8711 4.9566 4.9573 4.9940 5.0605 5.3066 5.3114 8.0168 8.0680 8.5108 8.5941 9.8026 9.8334 10.2970 10.3161 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 ( 4039 PWs) bands (ev): -8.2817 -8.2813 -7.6265 -7.6264 0.1731 0.2970 0.5923 0.9195 1.2253 1.4192 1.5793 1.6593 1.9921 2.1118 2.2327 2.2861 3.3364 3.3536 3.4684 3.4726 3.7702 3.7736 3.8220 3.8300 3.8946 3.9006 4.1941 4.2096 4.4206 4.4463 4.5408 4.5528 4.9796 4.9807 5.2186 5.2270 8.2026 8.2638 8.4715 8.5375 9.8060 9.8216 11.0524 11.1010 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 0.1492 ( 4035 PWs) bands (ev): -8.2581 -8.2577 -7.6570 -7.6568 0.1846 0.3388 0.5600 0.9262 1.2588 1.4788 1.5736 1.6397 1.9699 2.0719 2.2601 2.2906 3.3424 3.3573 3.4612 3.4617 3.7937 3.8007 3.8335 3.8387 3.8882 3.8943 4.2295 4.2554 4.3987 4.4205 4.5536 4.5670 4.9158 4.9163 5.1652 5.1696 8.3711 8.4262 8.6617 8.7271 9.3284 9.3383 10.9679 11.0266 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 0.2887-0.2985 ( 4060 PWs) bands (ev): -8.2321 -8.2316 -7.6899 -7.6897 0.2343 0.3805 0.5219 0.7535 1.5310 1.5478 1.6090 1.6641 1.9188 1.9391 2.2398 2.2406 3.3472 3.3573 3.4613 3.4671 3.8094 3.8127 3.8468 3.8547 3.8892 3.9053 4.2260 4.2684 4.3965 4.4382 4.5937 4.6067 4.8802 4.8866 5.0889 5.0974 8.4194 8.4538 8.7850 8.8187 9.2948 9.3066 10.4145 10.4256 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 ( 4033 PWs) bands (ev): -8.1031 -8.1027 -7.5237 -7.5236 -0.0302 0.0554 0.3418 0.5093 1.1761 1.2434 1.5975 1.6871 1.9026 2.0155 2.2279 2.2684 3.3302 3.3477 3.4590 3.4801 3.6293 3.6627 3.7737 3.7759 3.8478 3.8577 4.0260 4.0314 4.1883 4.2084 4.2246 4.2312 4.6409 4.6450 5.0403 5.0478 8.1857 8.1949 8.5928 8.6018 9.5678 9.5688 11.1898 11.1910 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 0.1492 ( 4037 PWs) bands (ev): -8.0903 -8.0899 -7.5380 -7.5379 -0.1165 -0.0181 0.2698 0.4552 1.2899 1.3770 1.5995 1.6916 1.9352 2.0604 2.2909 2.3220 3.3360 3.3557 3.4486 3.4577 3.6412 3.6557 3.8065 3.8068 3.8463 3.8584 4.0408 4.0538 4.1736 4.1776 4.2371 4.2460 4.6793 4.6946 4.9995 5.0058 8.2858 8.3205 8.4839 8.5281 9.2099 9.2215 10.8162 10.8281 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 0.4330-0.2985 ( 4044 PWs) bands (ev): -8.0769 -8.0766 -7.5528 -7.5526 -0.1415 -0.0890 0.2088 0.2886 1.4973 1.5086 1.7038 1.7443 1.9740 1.9828 2.2847 2.2941 3.3415 3.3571 3.4370 3.4511 3.6518 3.6625 3.8314 3.8325 3.8753 3.8771 4.0310 4.0560 4.1465 4.1755 4.2627 4.2691 4.7871 4.7962 4.9510 4.9603 8.2048 8.2170 8.4841 8.4894 8.9889 9.0022 10.0998 10.1018 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 ( 4064 PWs) bands (ev): -8.0218 -8.0218 -7.4822 -7.4822 -0.1743 -0.1743 0.2932 0.2932 1.2977 1.2977 1.6896 1.6896 1.8688 1.8688 2.2345 2.2345 3.3386 3.3386 3.4371 3.4371 3.6181 3.6181 3.7753 3.7753 3.8760 3.8760 3.9235 3.9235 4.1033 4.1033 4.1735 4.1735 4.4322 4.4322 4.9927 4.9927 8.1010 8.1010 8.5994 8.5994 9.4427 9.4427 11.1567 11.1567 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 0.1492 ( 4050 PWs) bands (ev): -8.0153 -8.0153 -7.4875 -7.4875 -0.2625 -0.2269 0.1481 0.2126 1.3915 1.4381 1.6668 1.7765 1.8645 2.0152 2.2695 2.2883 3.3426 3.3460 3.4248 3.4285 3.6052 3.6092 3.8044 3.8158 3.8845 3.8892 3.9226 3.9261 4.0998 4.1097 4.1358 4.1511 4.5939 4.6059 4.9492 4.9502 8.0940 8.1084 8.3112 8.3347 9.4013 9.4201 10.4078 10.4181 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 = 0.0000-0.5774-0.2985 ( 4028 PWs) bands (ev): -8.0086 -8.0086 -7.4930 -7.4930 -0.3004 -0.3004 0.0716 0.0716 1.5010 1.5010 1.7629 1.7629 2.0041 2.0041 2.3320 2.3320 3.3511 3.3511 3.4143 3.4143 3.5992 3.5992 3.8388 3.8388 3.8970 3.8970 3.9367 3.9367 4.0990 4.0990 4.1548 4.1548 4.7328 4.7328 4.9095 4.9095 8.1294 8.1294 8.3736 8.3736 8.7838 8.7838 9.8954 9.8954 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): -8.3305 -8.3300 -7.6568 -7.6566 0.1748 0.2550 0.7685 1.0722 1.2970 1.4828 1.6079 1.6599 2.0062 2.1267 2.2154 2.2741 3.3329 3.3522 3.4701 3.4826 3.7791 3.7931 3.8595 3.8611 3.9089 3.9148 4.2666 4.2912 4.5497 4.5697 4.6164 4.6217 4.9998 5.0195 5.2788 5.2868 8.2020 8.2883 8.5811 8.6708 10.0824 10.0927 10.3839 10.4102 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 0.1492 ( 4049 PWs) bands (ev): -8.3045 -8.3039 -7.6911 -7.6908 0.2449 0.3433 0.7412 1.0056 1.3867 1.5035 1.6082 1.6303 1.9666 2.0559 2.2115 2.2576 3.3385 3.3544 3.4703 3.4806 3.7986 3.8077 3.8604 3.8667 3.9092 3.9165 4.2972 4.3239 4.5242 4.5540 4.6257 4.6461 4.9611 4.9789 5.2056 5.2167 8.3974 8.5064 8.6731 8.7874 9.8579 9.8984 10.1460 10.1857 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 0.2165-0.2985 ( 4044 PWs) bands (ev): -8.2754 -8.2748 -7.7285 -7.7281 0.3391 0.5256 0.6034 0.8965 1.4609 1.5844 1.5991 1.6596 1.9074 1.9577 2.2081 2.2332 3.3442 3.3567 3.4713 3.4789 3.8176 3.8210 3.8655 3.8759 3.9102 3.9212 4.3352 4.3660 4.5322 4.5655 4.6525 4.6762 4.8849 4.8971 5.0974 5.1056 8.6188 8.7185 9.0006 9.1222 9.5361 9.5610 9.9046 9.9372 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 ( 4059 PWs) bands (ev): -8.1587 -8.1578 -7.5539 -7.5532 0.1022 0.3030 0.3852 0.7397 1.0890 1.2139 1.5491 1.5990 1.9007 2.0243 2.1788 2.2378 3.3104 3.3370 3.4880 3.5092 3.6649 3.6925 3.7798 3.7874 3.8294 3.8530 4.0067 4.0727 4.2281 4.2583 4.2859 4.3216 4.7245 4.7466 5.0307 5.0421 8.6660 8.8044 8.8851 9.0299 9.7535 9.7665 10.6360 10.6485 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 0.1492 ( 4039 PWs) bands (ev): -8.1422 -8.1412 -7.5737 -7.5730 0.0383 0.1957 0.3910 0.6547 1.2467 1.2978 1.5539 1.6366 1.8885 2.0490 2.2081 2.2822 3.3160 3.3419 3.4791 3.4932 3.6748 3.7172 3.8054 3.8134 3.8316 3.8548 4.0270 4.0958 4.1938 4.2304 4.3002 4.3488 4.7263 4.7531 4.9985 5.0155 8.6968 8.7878 8.9492 9.0356 9.4408 9.4797 10.4998 10.5283 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 0.3608-0.2985 ( 4028 PWs) bands (ev): -8.1245 -8.1235 -7.5946 -7.5938 0.0138 0.1434 0.3456 0.5013 1.3428 1.4950 1.5509 1.7967 1.8864 2.0086 2.2012 2.2482 3.3219 3.3455 3.4703 3.4868 3.6852 3.7292 3.8153 3.8436 3.8594 3.8803 4.0351 4.1022 4.1738 4.2189 4.3428 4.3884 4.7479 4.7741 4.9394 4.9559 8.5993 8.6365 9.0722 9.1163 9.2539 9.2632 10.3982 10.4174 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 ( 4046 PWs) bands (ev): -8.0244 -8.0229 -7.4825 -7.4814 -0.1161 -0.0108 0.3353 0.4351 1.1598 1.2645 1.5148 1.6120 1.8009 1.9214 2.1084 2.1776 3.3092 3.3311 3.3940 3.4765 3.6058 3.6337 3.7554 3.7850 3.7971 3.8399 3.8708 3.9795 4.0508 4.1232 4.1436 4.1756 4.4831 4.5011 4.8917 4.8982 8.6396 8.7128 8.9762 9.0646 9.4326 9.4416 10.7477 10.7850 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 0.1492 ( 4041 PWs) bands (ev): -8.0175 -8.0160 -7.4884 -7.4873 -0.1989 -0.0834 0.2155 0.3454 1.2157 1.3063 1.5473 1.7065 1.8530 2.0002 2.2120 2.2523 3.3130 3.3368 3.3936 3.4713 3.5961 3.6129 3.7606 3.8129 3.8331 3.8455 3.8879 3.9883 4.0547 4.0949 4.1366 4.2051 4.5841 4.6053 4.8573 4.8670 8.5444 8.5878 8.8659 8.9165 9.4227 9.4442 10.5235 10.5431 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 0.5052-0.2985 ( 4038 PWs) bands (ev): -8.0105 -8.0090 -7.4944 -7.4932 -0.2523 -0.1437 0.1200 0.2053 1.2537 1.4453 1.5153 1.8299 1.9033 2.0802 2.2489 2.3033 3.3166 3.3410 3.3912 3.4632 3.5954 3.6057 3.7645 3.8262 3.8491 3.8757 3.9207 3.9942 4.0347 4.0757 4.1761 4.2460 4.7037 4.7220 4.8255 4.8400 8.4118 8.4287 8.8334 8.8578 9.0243 9.0391 10.2784 10.2864 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 ( 4029 PWs) bands (ev): -8.0265 -8.0244 -7.4825 -7.4809 -0.0206 0.1899 0.4100 0.6017 0.9766 1.0818 1.4558 1.5333 1.7466 1.8175 2.0744 2.1151 3.2949 3.3188 3.3581 3.4701 3.6036 3.6591 3.7355 3.7787 3.7930 3.8151 3.8611 3.9385 4.0598 4.1052 4.1468 4.2155 4.4889 4.5157 4.8238 4.8320 9.2228 9.3093 9.4268 9.4906 9.5651 9.7113 10.8998 10.9526 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 0.1492 ( 4035 PWs) bands (ev): -8.0193 -8.0172 -7.4889 -7.4873 -0.1006 0.1026 0.2985 0.4550 1.0124 1.1866 1.4263 1.6708 1.7862 1.9392 2.1385 2.2130 3.2991 3.3232 3.3609 3.4720 3.5993 3.6439 3.7343 3.7943 3.8152 3.8380 3.8845 3.9429 4.0269 4.0698 4.2009 4.2666 4.5722 4.5948 4.8045 4.8148 8.8966 8.9446 9.2760 9.3288 9.8946 9.9013 10.5665 10.6072 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 0.4330-0.2985 ( 4028 PWs) bands (ev): -8.0120 -8.0098 -7.4954 -7.4938 -0.1675 0.0351 0.1999 0.3432 1.0182 1.2943 1.3432 1.7508 1.9042 2.0754 2.2247 2.2512 3.3029 3.3284 3.3640 3.4734 3.5919 3.6347 3.7337 3.8022 3.8188 3.8771 3.9215 3.9502 4.0050 4.0422 4.2822 4.3428 4.6079 4.6296 4.8055 4.8138 8.7030 8.7662 8.8911 8.9693 10.0957 10.1520 10.5561 10.5665 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 ( 4036 PWs) bands (ev): -7.9684 -7.9657 -7.4538 -7.4517 -0.0705 0.2038 0.4038 0.5529 0.8313 1.0484 1.3616 1.5486 1.6951 1.7530 1.9866 2.0517 3.2638 3.2937 3.3167 3.3896 3.6473 3.7038 3.7183 3.7448 3.7920 3.8146 3.8639 3.8881 3.9756 4.0325 4.1543 4.2140 4.3509 4.4007 4.7446 4.7513 9.1360 9.1481 9.4345 9.5836 9.6962 9.8608 10.9992 11.0180 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 0.1492 ( 4040 PWs) bands (ev): -7.9660 -7.9633 -7.4535 -7.4514 -0.1540 0.1196 0.2622 0.4132 0.8409 1.0530 1.3196 1.6522 1.7805 1.9594 2.1097 2.1692 3.2632 3.2980 3.3190 3.3914 3.6370 3.7006 3.7062 3.7377 3.8109 3.8246 3.8814 3.8951 3.9607 4.0035 4.2396 4.2948 4.4759 4.5114 4.7052 4.7115 8.9655 9.0074 9.3823 9.4261 9.6762 9.7004 10.6147 10.6643 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 0.5774-0.2985 ( 4040 PWs) bands (ev): -7.9637 -7.9610 -7.4531 -7.4511 -0.2278 0.0450 0.1450 0.2983 0.8395 1.1668 1.1995 1.6388 1.9421 2.1329 2.2188 2.2748 3.2622 3.3025 3.3215 3.3934 3.6238 3.6912 3.7066 3.7312 3.8094 3.8555 3.8804 3.9100 3.9514 3.9881 4.3472 4.3916 4.6055 4.6315 4.6745 4.6780 8.6774 8.7315 8.8541 8.9219 10.1105 10.1281 10.7863 10.9323 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 0.1492 ( 4043 PWs) bands (ev): -8.4111 -8.4108 -7.7715 -7.7715 0.2706 0.3053 1.0739 1.2277 1.5483 1.6381 1.6787 1.6999 2.0447 2.0569 2.2511 2.2519 3.3508 3.3582 3.4830 3.4853 3.8138 3.8193 3.9155 3.9255 3.9374 3.9441 4.6436 4.6515 4.8227 4.8553 4.9432 4.9544 5.1543 5.1852 5.3855 5.3896 7.8338 7.9318 8.0882 8.2016 10.1789 10.1989 10.3582 10.3669 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 0.1492 ( 4035 PWs) bands (ev): -8.2582 -8.2578 -7.6568 -7.6567 0.2028 0.2861 0.6351 0.8042 1.4306 1.4554 1.5963 1.6500 1.9898 1.9926 2.2272 2.2390 3.3413 3.3542 3.4669 3.4776 3.7906 3.7997 3.8241 3.8299 3.8963 3.9074 4.1920 4.2199 4.3930 4.4326 4.5739 4.5865 4.9884 4.9922 5.1722 5.1858 8.1394 8.1685 8.6047 8.6378 9.7840 9.7928 10.5448 10.5552 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 0.1492 ( 4037 PWs) bands (ev): -8.0904 -8.0901 -7.5378 -7.5377 -0.0737 -0.0518 0.3126 0.3430 1.3841 1.4372 1.6644 1.6864 1.9312 1.9713 2.2402 2.2460 3.3351 3.3491 3.4471 3.4714 3.6454 3.6691 3.7998 3.8118 3.8578 3.8639 4.0185 4.0310 4.1505 4.1830 4.2409 4.2532 4.7910 4.7914 4.9967 5.0077 8.0103 8.0144 8.4386 8.4409 9.6647 9.6841 10.3487 10.3573 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 0.1492 ( 4039 PWs) bands (ev): -8.1423 -8.1413 -7.5735 -7.5729 0.0565 0.1711 0.4252 0.5706 1.3089 1.3699 1.5474 1.6452 1.8737 2.0281 2.1623 2.2477 3.3162 3.3403 3.4771 3.5026 3.6763 3.7189 3.8019 3.8092 3.8397 3.8605 4.0115 4.0784 4.1934 4.2328 4.3143 4.3508 4.7794 4.8010 5.0034 5.0151 8.4209 8.4506 9.0290 9.0637 9.6981 9.7371 10.6126 10.6260 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 0.1492 ( 4041 PWs) bands (ev): -8.0176 -8.0161 -7.4883 -7.4872 -0.1873 -0.0847 0.2230 0.2978 1.2339 1.3764 1.5425 1.7230 1.8350 1.9892 2.1666 2.2270 3.3129 3.3347 3.3923 3.4698 3.6054 3.6210 3.7613 3.8193 3.8266 3.8487 3.8872 3.9836 4.0380 4.0882 4.1476 4.2030 4.6354 4.6507 4.8491 4.8583 8.3701 8.3909 8.8927 8.9218 9.5601 9.5855 10.5952 10.6197 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 6.2808 ev ! total energy = -312.27358386 Ry Harris-Foulkes estimate = -312.27358386 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -176.25917634 Ry hartree contribution = 123.34509505 Ry xc contribution = -120.99207895 Ry ewald contribution = -138.36742362 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CuI.save init_run : 7.61s CPU 17.78s WALL ( 1 calls) electrons : 83.54s CPU 86.32s WALL ( 1 calls) Called by init_run: wfcinit : 2.38s CPU 3.56s WALL ( 1 calls) potinit : 0.47s CPU 1.64s WALL ( 1 calls) Called by electrons: c_bands : 69.36s CPU 70.27s WALL ( 12 calls) sum_band : 11.13s CPU 11.50s WALL ( 12 calls) v_of_rho : 0.29s CPU 1.11s WALL ( 12 calls) v_h : 0.04s CPU 0.04s WALL ( 12 calls) v_xc : 0.24s CPU 0.71s WALL ( 12 calls) newd : 2.75s CPU 2.89s WALL ( 12 calls) mix_rho : 0.40s CPU 1.18s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.25s WALL ( 875 calls) cegterg : 65.50s CPU 66.21s WALL ( 420 calls) Called by sum_band: sum_band:bec : 1.30s CPU 1.46s WALL ( 420 calls) addusdens : 0.75s CPU 0.75s WALL ( 12 calls) Called by *egterg: h_psi : 40.72s CPU 42.32s WALL ( 1539 calls) s_psi : 4.68s CPU 4.77s WALL ( 1539 calls) g_psi : 0.07s CPU 0.13s WALL ( 1084 calls) cdiaghg : 11.63s CPU 11.52s WALL ( 1469 calls) cegterg:over : 4.43s CPU 4.18s WALL ( 1084 calls) cegterg:upda : 0.50s CPU 0.82s WALL ( 1084 calls) cegterg:last : 0.27s CPU 0.43s WALL ( 420 calls) Called by h_psi: h_psi:vloc : 32.01s CPU 32.70s WALL ( 1539 calls) h_psi:vnl : 8.67s CPU 9.49s WALL ( 1539 calls) add_vuspsi : 3.16s CPU 3.60s WALL ( 1539 calls) General routines calbec : 7.56s CPU 7.73s WALL ( 1959 calls) fft : 0.63s CPU 1.55s WALL ( 366 calls) ffts : 0.06s CPU 0.08s WALL ( 96 calls) fftw : 36.84s CPU 37.29s WALL ( 223960 calls) interpolate : 0.13s CPU 0.20s WALL ( 96 calls) Parallel routines fft_scatter : 24.02s CPU 24.18s WALL ( 224422 calls) PWSCF : 1m38.92s CPU 2m12.03s WALL This run was terminated on: 8: 0:41 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=