Program PWSCF v.5.1.1 starts on 16Nov2015 at 4:45:56 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ga.rel-pbe-dnl-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 74 62 17 1560 1180 186 Max 75 63 19 1563 1196 188 Sum 3571 2989 859 74953 57089 8997 bravais-lattice index = 14 lattice parameter (alat) = 14.7134 a.u. unit-cell volume = 1195.3663 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 240.0000 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)= 14.713407 celldm(2)= 1.000000 celldm(3)= 0.433342 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.433342 ) 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 2.307647 ) PseudoPot. # 1 for Zr read from file: /home/autes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Fe read from file: /home/autes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Zr 4.00 91.22400 Zr( 1.00) Fe 8.00 55.84500 Fe( 1.00) Ga 13.00 69.72300 Ga( 1.00) 12 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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 D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.2884558), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.5769117), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.8653675), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -1.1538234), wk = 0.0078125 k( 6) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0468750 k( 7) = ( 0.0000000 0.2886751 0.2884558), wk = 0.0937500 k( 8) = ( 0.0000000 0.2886751 0.5769117), wk = 0.0937500 k( 9) = ( 0.0000000 0.2886751 0.8653675), wk = 0.0937500 k( 10) = ( 0.0000000 0.2886751 -1.1538234), wk = 0.0468750 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0234375 k( 12) = ( 0.0000000 -0.5773503 0.2884558), wk = 0.0468750 k( 13) = ( 0.0000000 -0.5773503 0.5769117), wk = 0.0468750 k( 14) = ( 0.0000000 -0.5773503 0.8653675), wk = 0.0468750 k( 15) = ( 0.0000000 -0.5773503 -1.1538234), wk = 0.0234375 k( 16) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0468750 k( 17) = ( 0.2500000 0.4330127 0.2884558), wk = 0.0937500 k( 18) = ( 0.2500000 0.4330127 0.5769117), wk = 0.0937500 k( 19) = ( 0.2500000 0.4330127 0.8653675), wk = 0.0937500 k( 20) = ( 0.2500000 0.4330127 -1.1538234), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0156250 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0156250 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125 k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0468750 k( 7) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0937500 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0937500 k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0234375 k( 12) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0468750 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0468750 k( 14) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0468750 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0234375 k( 16) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0468750 k( 17) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0937500 k( 18) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0937500 k( 19) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0937500 k( 20) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0468750 Dense grid: 74953 G-vectors FFT dimensions: ( 75, 75, 32) Smooth grid: 57089 G-vectors FFT dimensions: ( 72, 72, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 312, 70) NL pseudopotentials 0.47 Mb ( 156, 198) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1562) G-vector shells 0.01 Mb ( 731) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.33 Mb ( 312, 280) Each subspace H/S matrix 1.20 Mb ( 280, 280) Each matrix 0.42 Mb ( 198, 2, 70) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 57.98106, renormalised to 58.00000 Starting wfc are 162 randomized atomic wfcs total cpu time spent up to now is 81.0 secs per-process dynamical memory: 59.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 96.3 secs total energy = -461.00987973 Ry Harris-Foulkes estimate = -462.51138379 Ry estimated scf accuracy < 3.09454256 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.34E-03, avg # of iterations = 5.8 total cpu time spent up to now is 114.5 secs total energy = -460.54825385 Ry Harris-Foulkes estimate = -465.37421622 Ry estimated scf accuracy < 40.27576741 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.34E-03, avg # of iterations = 4.8 total cpu time spent up to now is 130.6 secs total energy = -462.23412474 Ry Harris-Foulkes estimate = -462.25531330 Ry estimated scf accuracy < 0.07487335 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 5.0 total cpu time spent up to now is 147.7 secs total energy = -462.25032854 Ry Harris-Foulkes estimate = -462.26208975 Ry estimated scf accuracy < 0.04034834 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.96E-05, avg # of iterations = 2.5 total cpu time spent up to now is 157.4 secs total energy = -462.25306751 Ry Harris-Foulkes estimate = -462.25386144 Ry estimated scf accuracy < 0.00303800 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.24E-06, avg # of iterations = 8.6 total cpu time spent up to now is 181.2 secs total energy = -462.25417200 Ry Harris-Foulkes estimate = -462.25484979 Ry estimated scf accuracy < 0.00414743 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-06, avg # of iterations = 1.8 total cpu time spent up to now is 190.0 secs total energy = -462.25418343 Ry Harris-Foulkes estimate = -462.25438307 Ry estimated scf accuracy < 0.00044831 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.73E-07, avg # of iterations = 6.3 total cpu time spent up to now is 210.8 secs total energy = -462.25424924 Ry Harris-Foulkes estimate = -462.25499261 Ry estimated scf accuracy < 0.00308342 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.73E-07, avg # of iterations = 4.4 total cpu time spent up to now is 225.2 secs total energy = -462.25433369 Ry Harris-Foulkes estimate = -462.25447568 Ry estimated scf accuracy < 0.00051205 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.73E-07, avg # of iterations = 4.3 total cpu time spent up to now is 238.3 secs total energy = -462.25442341 Ry Harris-Foulkes estimate = -462.25446294 Ry estimated scf accuracy < 0.00015703 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.71E-07, avg # of iterations = 2.4 total cpu time spent up to now is 247.8 secs total energy = -462.25443190 Ry Harris-Foulkes estimate = -462.25443807 Ry estimated scf accuracy < 0.00003834 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.61E-08, avg # of iterations = 4.3 total cpu time spent up to now is 260.5 secs total energy = -462.25444020 Ry Harris-Foulkes estimate = -462.25444071 Ry estimated scf accuracy < 0.00000299 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.16E-09, avg # of iterations = 4.2 total cpu time spent up to now is 273.8 secs total energy = -462.25444114 Ry Harris-Foulkes estimate = -462.25444120 Ry estimated scf accuracy < 0.00000058 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-09, avg # of iterations = 2.9 total cpu time spent up to now is 283.7 secs total energy = -462.25444121 Ry Harris-Foulkes estimate = -462.25444121 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.48E-11, avg # of iterations = 5.3 total cpu time spent up to now is 303.4 secs total energy = -462.25444121 Ry Harris-Foulkes estimate = -462.25444125 Ry estimated scf accuracy < 0.00000018 Ry iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.48E-11, avg # of iterations = 4.8 total cpu time spent up to now is 318.8 secs total energy = -462.25444123 Ry Harris-Foulkes estimate = -462.25444123 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.56E-11, avg # of iterations = 1.4 total cpu time spent up to now is 328.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7131 PWs) bands (ev): -4.9775 -4.9775 -4.9702 -4.9702 -4.9387 -4.9387 -4.9312 -4.9312 -4.5282 -4.5282 -4.5203 -4.5203 -4.4908 -4.4908 -4.4817 -4.4817 -4.4771 -4.4771 -4.4695 -4.4695 1.4350 1.4350 2.9596 2.9596 5.0639 5.0639 5.8370 5.8370 5.9082 5.9082 5.9299 5.9299 6.6908 6.6908 6.7126 6.7126 7.0259 7.0259 7.0572 7.0572 7.4386 7.4386 7.4730 7.4730 7.9794 7.9794 8.0338 8.0338 8.0383 8.0383 9.3706 9.3706 9.3733 9.3733 9.9081 9.9081 9.9221 9.9221 10.5903 10.5903 10.6143 10.6143 10.6432 10.6432 10.6845 10.6845 10.7342 10.7342 10.9657 10.9658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2331 0.2331 0.1998 0.1998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2885 ( 7113 PWs) bands (ev): -4.9732 -4.9732 -4.9677 -4.9677 -4.9393 -4.9373 -4.9341 -4.9316 -4.5220 -4.5220 -4.5156 -4.5156 -4.4952 -4.4928 -4.4887 -4.4864 -4.4753 -4.4753 -4.4697 -4.4697 1.6647 1.6647 3.0570 3.0570 5.2750 5.2750 6.0245 6.0245 6.0946 6.0963 6.1147 6.1147 6.8803 6.8988 6.9100 6.9100 7.0634 7.0659 7.0947 7.0947 7.5739 7.5739 7.5929 7.6035 8.0348 8.0420 8.0420 8.0463 8.0906 8.0906 9.2104 9.2104 9.2141 9.2297 9.3341 9.3341 9.5611 9.5611 10.0727 10.1059 10.1193 10.1193 10.2763 10.2764 10.6208 10.6208 10.6330 10.6763 10.8459 11.0078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.8163 0.8163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5769 ( 7196 PWs) bands (ev): -4.9657 -4.9657 -4.9632 -4.9632 -4.9419 -4.9364 -4.9361 -4.9357 -4.5063 -4.5063 -4.5059 -4.5022 -4.5022 -4.5012 -4.5008 -4.4987 -4.4730 -4.4730 -4.4690 -4.4690 2.3227 2.3227 3.3259 3.3259 5.8164 5.8164 6.4030 6.4030 6.4037 6.4060 6.4875 6.4875 6.9410 6.9491 6.9809 6.9809 7.5310 7.5441 7.5441 7.5534 7.7907 7.7907 7.7917 7.8065 8.0517 8.0517 8.3287 8.3607 8.3607 8.3634 8.4295 8.4295 8.7393 8.7393 9.0594 9.0600 9.0600 9.0760 9.4088 9.4588 9.4588 9.4625 9.5113 9.5113 10.1559 10.1559 10.1998 10.2061 10.2061 10.2313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0181 0.0005 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8654 ( 7166 PWs) bands (ev): -4.9636 -4.9636 -4.9573 -4.9573 -4.9451 -4.9412 -4.9360 -4.9353 -4.5180 -4.5148 -4.5082 -4.5066 -4.4892 -4.4892 -4.4854 -4.4854 -4.4737 -4.4737 -4.4651 -4.4651 3.3015 3.3015 3.6656 3.6656 6.3460 6.3460 6.5139 6.5139 6.5342 6.5344 6.5403 6.5403 6.8502 6.8541 6.8722 6.8722 7.5595 7.5595 7.5697 7.5730 7.5935 7.5935 7.9334 7.9334 8.0336 8.0336 8.4566 8.4566 8.4601 8.4631 8.4786 8.5015 8.5353 8.5353 8.8682 8.8682 9.2727 9.2794 9.2987 9.2987 9.5974 9.6133 9.6133 9.6143 9.7023 9.7023 9.8125 9.8125 9.8564 9.8840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9960 0.9836 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.1538 ( 7154 PWs) bands (ev): -4.9638 -4.9638 -4.9551 -4.9551 -4.9451 -4.9451 -4.9354 -4.9354 -4.5219 -4.5219 -4.5104 -4.5104 -4.4817 -4.4817 -4.4773 -4.4773 -4.4746 -4.4746 -4.4634 -4.4634 3.8400 3.8400 4.0601 4.0601 5.7123 5.7123 6.5556 6.5556 6.5764 6.5764 6.6398 6.6398 6.7731 6.7731 6.7843 6.7843 7.5034 7.5034 7.5160 7.5160 7.5854 7.5854 7.8632 7.8632 8.1436 8.1436 8.2870 8.2870 8.2992 8.2992 8.3274 8.3274 8.9366 8.9366 8.9518 8.9518 9.4975 9.4975 9.5159 9.5159 9.5595 9.5595 9.7578 9.7578 9.7970 9.7970 10.0837 10.0837 10.1195 10.1195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 7123 PWs) bands (ev): -4.9766 -4.9766 -4.9711 -4.9711 -4.9376 -4.9376 -4.9321 -4.9321 -4.5272 -4.5272 -4.5214 -4.5214 -4.4897 -4.4897 -4.4831 -4.4831 -4.4757 -4.4757 -4.4703 -4.4703 1.6258 1.6258 2.7278 2.7278 4.8345 4.8347 5.5026 5.5074 5.9385 5.9586 6.0090 6.0256 6.7975 6.8145 6.8452 6.8549 6.9564 6.9700 7.1677 7.1908 7.4053 7.4058 7.4471 7.4476 8.1287 8.1364 8.2546 8.2644 8.4145 8.4161 9.1071 9.1095 9.2173 9.2199 10.0274 10.0311 10.0971 10.0979 10.3791 10.3836 10.6208 10.6337 10.6730 10.6794 10.8113 10.8210 10.8831 10.8902 11.0383 11.0740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2885 ( 7130 PWs) bands (ev): -4.9727 -4.9725 -4.9685 -4.9685 -4.9383 -4.9370 -4.9344 -4.9324 -4.5214 -4.5212 -4.5165 -4.5164 -4.4942 -4.4926 -4.4895 -4.4875 -4.4744 -4.4742 -4.4703 -4.4702 1.8436 1.8438 2.8517 2.8526 5.0462 5.0465 5.7190 5.7311 6.1195 6.1373 6.1992 6.2197 6.8678 6.8954 7.0318 7.0394 7.0748 7.1070 7.1898 7.2076 7.5196 7.5400 7.5788 7.5920 8.1542 8.1584 8.2395 8.2478 8.4457 8.4513 8.8964 8.8983 9.0898 9.0956 9.6473 9.6506 9.6546 9.6616 10.0091 10.0269 10.1197 10.1386 10.3896 10.4146 10.4469 10.4684 10.6267 10.6649 10.8670 10.8978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5769 ( 7132 PWs) bands (ev): -4.9653 -4.9652 -4.9635 -4.9634 -4.9408 -4.9365 -4.9361 -4.9357 -4.5060 -4.5057 -4.5049 -4.5029 -4.5024 -4.5013 -4.5006 -4.4990 -4.4722 -4.4721 -4.4693 -4.4691 2.4649 2.4652 3.1894 3.1907 5.5815 5.5830 6.2224 6.2417 6.4780 6.4885 6.5837 6.6058 6.9389 6.9678 7.0750 7.1042 7.3582 7.3872 7.4586 7.4877 7.7330 7.7390 7.7973 7.8096 8.0885 8.0958 8.4040 8.4167 8.5337 8.5494 8.6595 8.6749 8.7670 8.7718 8.9685 8.9776 9.0074 9.0225 9.4310 9.4447 9.5756 9.5822 9.6553 9.6576 9.9931 10.0061 10.1437 10.1693 10.4626 10.4829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0036 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.8654 ( 7160 PWs) bands (ev): -4.9629 -4.9628 -4.9582 -4.9581 -4.9439 -4.9405 -4.9365 -4.9364 -4.5168 -4.5141 -4.5090 -4.5081 -4.4887 -4.4885 -4.4859 -4.4857 -4.4726 -4.4725 -4.4662 -4.4661 3.3755 3.3757 3.6154 3.6162 6.1472 6.1519 6.4026 6.4129 6.5510 6.5652 6.7159 6.7377 6.8282 6.8431 7.0849 7.0913 7.2224 7.2387 7.5887 7.5941 7.6877 7.7044 7.8909 7.9046 8.1940 8.2094 8.2798 8.2857 8.3894 8.3955 8.5410 8.5740 8.6337 8.6571 8.8379 8.8537 9.0249 9.0326 9.3380 9.3492 9.4259 9.4418 9.4855 9.4933 9.5508 9.5737 9.8950 9.9093 10.3648 10.3731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7699 0.5948 0.0052 0.0016 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-1.1538 ( 7162 PWs) bands (ev): -4.9627 -4.9627 -4.9563 -4.9563 -4.9439 -4.9439 -4.9367 -4.9366 -4.5204 -4.5204 -4.5119 -4.5119 -4.4812 -4.4811 -4.4780 -4.4780 -4.4731 -4.4731 -4.4648 -4.4648 3.8377 3.8381 4.0509 4.0513 5.7713 5.7716 6.4625 6.4654 6.5198 6.5204 6.6079 6.6141 6.7962 6.7969 7.0612 7.0715 7.2384 7.2413 7.5600 7.5695 7.6216 7.6300 7.9814 7.9817 8.1949 8.1972 8.2966 8.3119 8.3902 8.4204 8.5328 8.5607 8.6775 8.6877 8.8833 8.8868 8.9175 8.9255 9.4070 9.4185 9.4376 9.4403 9.4845 9.4874 9.6079 9.6334 9.6935 9.7257 10.6075 10.6096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0204 0.0089 0.0022 0.0018 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7132 PWs) bands (ev): -4.9751 -4.9751 -4.9728 -4.9728 -4.9359 -4.9359 -4.9335 -4.9335 -4.5257 -4.5257 -4.5232 -4.5232 -4.4880 -4.4880 -4.4850 -4.4850 -4.4738 -4.4738 -4.4715 -4.4715 1.9718 1.9718 2.3544 2.3544 4.5751 4.5751 5.3045 5.3045 6.0054 6.0054 6.2099 6.2099 6.6149 6.6149 6.8947 6.8947 6.9947 6.9947 7.3690 7.3690 7.4276 7.4276 7.5983 7.5983 8.1050 8.1050 8.5271 8.5271 8.5564 8.5564 8.9454 8.9454 9.2502 9.2502 10.1863 10.1863 10.3802 10.3802 10.4041 10.4041 10.5119 10.5119 10.6294 10.6295 10.8648 10.8648 10.9067 10.9068 11.1076 11.1076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2885 ( 7122 PWs) bands (ev): -4.9718 -4.9712 -4.9698 -4.9697 -4.9368 -4.9363 -4.9347 -4.9337 -4.5203 -4.5196 -4.5180 -4.5177 -4.4926 -4.4921 -4.4903 -4.4892 -4.4729 -4.4727 -4.4713 -4.4709 2.1634 2.1649 2.5168 2.5195 4.7870 4.7875 5.5373 5.5511 6.1876 6.1978 6.3471 6.3476 6.7440 6.7489 7.0814 7.0914 7.1330 7.1365 7.3907 7.3992 7.4430 7.4512 7.6951 7.7035 8.2145 8.2162 8.3815 8.3830 8.5073 8.5150 8.8690 8.8723 9.2611 9.2612 9.8045 9.8172 9.8263 9.8267 9.8517 9.8574 10.0428 10.0466 10.2010 10.2045 10.5265 10.5345 10.6962 10.7261 10.9330 10.9640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5769 ( 7130 PWs) bands (ev): -4.9650 -4.9646 -4.9643 -4.9638 -4.9396 -4.9376 -4.9359 -4.9358 -4.5058 -4.5047 -4.5043 -4.5037 -4.5030 -4.5017 -4.5003 -4.4996 -4.4713 -4.4712 -4.4702 -4.4696 2.7081 2.7105 2.9611 2.9652 5.3307 5.3314 6.1250 6.1490 6.5681 6.5764 6.5931 6.6022 7.0187 7.0301 7.2990 7.3042 7.3187 7.3355 7.3993 7.4051 7.5465 7.5558 7.7555 7.7765 8.2265 8.2341 8.4269 8.4490 8.5373 8.5497 8.7745 8.7819 8.8530 8.8648 8.9461 8.9479 9.2198 9.2221 9.2429 9.2515 9.4437 9.4554 9.7685 9.7690 9.8779 9.9015 10.4741 10.4884 10.8936 10.9376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9995 0.0014 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.8654 ( 7142 PWs) bands (ev): -4.9617 -4.9615 -4.9596 -4.9593 -4.9419 -4.9397 -4.9380 -4.9374 -4.5147 -4.5131 -4.5102 -4.5101 -4.4880 -4.4874 -4.4867 -4.4862 -4.4710 -4.4707 -4.4680 -4.4677 3.4894 3.4915 3.5328 3.5360 5.9556 5.9585 6.3614 6.3663 6.4940 6.5062 6.8484 6.8650 6.9396 6.9517 7.0987 7.1131 7.4132 7.4318 7.4828 7.4859 7.6537 7.6603 7.8874 7.8962 8.0877 8.1177 8.1236 8.1348 8.4787 8.4957 8.6325 8.6430 8.7428 8.7471 8.8840 8.8941 9.0229 9.0477 9.1498 9.1563 9.2076 9.2146 9.2314 9.2334 9.4737 9.4879 10.0991 10.1097 10.9241 10.9525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-1.1538 ( 7136 PWs) bands (ev): -4.9610 -4.9610 -4.9580 -4.9580 -4.9418 -4.9418 -4.9385 -4.9385 -4.5181 -4.5181 -4.5142 -4.5142 -4.4803 -4.4803 -4.4788 -4.4788 -4.4708 -4.4708 -4.4669 -4.4669 3.8493 3.8493 4.0268 4.0268 5.9256 5.9256 6.2356 6.2356 6.4585 6.4585 6.4807 6.4807 7.0478 7.0478 7.1402 7.1402 7.4269 7.4269 7.5003 7.5003 7.8568 7.8568 8.0066 8.0066 8.1083 8.1083 8.2563 8.2563 8.3097 8.3097 8.5379 8.5379 8.5814 8.5814 8.8329 8.8329 8.8836 8.8836 9.1011 9.1011 9.2663 9.2663 9.3249 9.3249 9.4779 9.4779 9.6533 9.6533 11.0700 11.0700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.8972 0.8972 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 7155 PWs) bands (ev): -4.9752 -4.9752 -4.9727 -4.9727 -4.9360 -4.9360 -4.9336 -4.9336 -4.5257 -4.5257 -4.5232 -4.5232 -4.4880 -4.4880 -4.4850 -4.4850 -4.4740 -4.4740 -4.4716 -4.4716 1.9405 1.9405 2.4092 2.4092 4.4278 4.4278 5.6336 5.6336 5.8635 5.8635 6.0879 6.0879 6.6201 6.6201 6.9540 6.9540 6.9908 6.9908 7.3777 7.3777 7.4181 7.4181 7.6417 7.6417 8.2100 8.2100 8.3578 8.3578 8.5007 8.5007 9.0877 9.0877 9.1550 9.1550 10.2392 10.2392 10.3440 10.3440 10.3687 10.3687 10.5785 10.5785 10.6760 10.6760 10.7790 10.7790 10.8437 10.8437 11.1140 11.1141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2885 ( 7131 PWs) bands (ev): -4.9716 -4.9714 -4.9697 -4.9697 -4.9369 -4.9364 -4.9347 -4.9337 -4.5201 -4.5198 -4.5179 -4.5178 -4.4926 -4.4921 -4.4904 -4.4892 -4.4729 -4.4729 -4.4712 -4.4710 2.1356 2.1364 2.5644 2.5659 4.6649 4.6657 5.8325 5.8409 6.0328 6.0357 6.2490 6.2599 6.7872 6.7917 7.0982 7.1156 7.1452 7.1524 7.3765 7.3824 7.4423 7.4540 7.7716 7.7743 8.1929 8.2056 8.3383 8.3519 8.4396 8.4431 9.0412 9.0430 9.0995 9.1028 9.7161 9.7201 9.8394 9.8416 9.9355 9.9356 10.1108 10.1170 10.2189 10.2243 10.4905 10.4987 10.6545 10.6605 10.9563 10.9598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5769 ( 7137 PWs) bands (ev): -4.9649 -4.9648 -4.9642 -4.9639 -4.9396 -4.9376 -4.9359 -4.9358 -4.5055 -4.5052 -4.5040 -4.5039 -4.5027 -4.5020 -4.5003 -4.4996 -4.4713 -4.4713 -4.4700 -4.4698 2.6872 2.6884 2.9928 2.9949 5.2727 5.2745 6.3291 6.3492 6.3884 6.3896 6.5670 6.5830 7.0776 7.0818 7.2196 7.2362 7.3126 7.3465 7.4570 7.4676 7.5334 7.5465 7.9106 7.9128 8.1656 8.1807 8.3709 8.3718 8.4533 8.4661 8.7996 8.8215 8.8752 8.8797 9.0529 9.0565 9.1151 9.1165 9.4406 9.4417 9.4825 9.4902 9.6571 9.6791 9.6955 9.7040 10.4933 10.4988 10.8600 10.8615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0016 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.8654 ( 7126 PWs) bands (ev): -4.9616 -4.9615 -4.9595 -4.9594 -4.9418 -4.9396 -4.9380 -4.9373 -4.5147 -4.5130 -4.5102 -4.5101 -4.4879 -4.4875 -4.4864 -4.4863 -4.4708 -4.4707 -4.4678 -4.4677 3.4706 3.4717 3.5548 3.5565 5.9474 5.9503 6.4070 6.4111 6.5008 6.5024 6.6870 6.6934 7.0855 7.0929 7.0930 7.1029 7.3727 7.3758 7.5454 7.5550 7.5833 7.5984 7.8981 7.9044 8.1303 8.1318 8.1572 8.1656 8.4263 8.4331 8.7311 8.7440 8.7650 8.7688 8.9259 8.9340 8.9997 9.0173 9.0996 9.1056 9.1858 9.2025 9.2902 9.2948 9.3418 9.3668 10.1079 10.1117 10.9273 10.9287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9912 0.9876 0.7163 0.2867 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-1.1538 ( 7136 PWs) bands (ev): -4.9610 -4.9610 -4.9581 -4.9581 -4.9418 -4.9418 -4.9385 -4.9385 -4.5181 -4.5181 -4.5142 -4.5142 -4.4802 -4.4802 -4.4788 -4.4788 -4.4707 -4.4707 -4.4669 -4.4669 3.8729 3.8729 3.9987 3.9987 5.9312 5.9312 6.3180 6.3180 6.3541 6.3541 6.4729 6.4729 7.0959 7.0959 7.1753 7.1753 7.3778 7.3778 7.5552 7.5552 7.7963 7.7963 8.0048 8.0048 8.1095 8.1095 8.2197 8.2197 8.2768 8.2768 8.5405 8.5405 8.6655 8.6655 8.7562 8.7562 8.9688 8.9688 9.0046 9.0046 9.2628 9.2628 9.4441 9.4441 9.5383 9.5383 9.5663 9.5663 11.1999 11.2010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3544 ev ! total energy = -462.25444123 Ry Harris-Foulkes estimate = -462.25444123 Ry estimated scf accuracy < 7.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -235.47770834 Ry hartree contribution = 173.72707468 Ry xc contribution = -156.99572616 Ry ewald contribution = -243.50776959 Ry smearing contrib. (-TS) = -0.00031182 Ry convergence has been achieved in 17 iterations Writing output data file Zr6Ga2Fe.save init_run : 10.87s CPU 31.30s WALL ( 1 calls) electrons : 241.48s CPU 247.78s WALL ( 1 calls) Called by init_run: wfcinit : 7.30s CPU 8.76s WALL ( 1 calls) potinit : 0.75s CPU 2.63s WALL ( 1 calls) Called by electrons: c_bands : 212.70s CPU 216.02s WALL ( 17 calls) sum_band : 23.40s CPU 24.09s WALL ( 17 calls) v_of_rho : 0.49s CPU 1.49s WALL ( 18 calls) v_h : 0.11s CPU 0.13s WALL ( 18 calls) v_xc : 0.38s CPU 0.84s WALL ( 18 calls) newd : 4.41s CPU 4.80s WALL ( 18 calls) mix_rho : 0.53s CPU 1.80s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.45s WALL ( 700 calls) cegterg : 206.42s CPU 209.40s WALL ( 340 calls) Called by sum_band: sum_band:bec : 1.39s CPU 1.45s WALL ( 340 calls) addusdens : 1.59s CPU 1.61s WALL ( 17 calls) Called by *egterg: h_psi : 109.28s CPU 111.31s WALL ( 1794 calls) s_psi : 9.39s CPU 9.62s WALL ( 1794 calls) g_psi : 0.23s CPU 0.21s WALL ( 1434 calls) cdiaghg : 60.44s CPU 60.26s WALL ( 1774 calls) cegterg:over : 14.66s CPU 14.28s WALL ( 1434 calls) cegterg:upda : 4.58s CPU 5.15s WALL ( 1434 calls) cegterg:last : 2.16s CPU 2.27s WALL ( 366 calls) Called by h_psi: h_psi:vloc : 86.21s CPU 87.18s WALL ( 1794 calls) h_psi:vnl : 22.94s CPU 23.87s WALL ( 1794 calls) add_vuspsi : 8.94s CPU 9.46s WALL ( 1794 calls) General routines calbec : 18.44s CPU 18.60s WALL ( 2134 calls) fft : 1.21s CPU 2.66s WALL ( 542 calls) ffts : 0.15s CPU 0.28s WALL ( 140 calls) fftw : 96.46s CPU 96.81s WALL ( 335828 calls) interpolate : 0.40s CPU 0.53s WALL ( 140 calls) Parallel routines fft_scatter : 60.24s CPU 59.70s WALL ( 336510 calls) PWSCF : 4m21.43s CPU 5m38.75s WALL This run was terminated on: 4:51:32 16Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=