Program PWSCF v.5.1.1 starts on 5Dec2015 at 7:30:43 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 Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 86 52 15 2298 1094 167 Max 88 53 16 2300 1109 170 Sum 4153 2527 721 110367 52825 8057 bravais-lattice index = 14 lattice parameter (alat) = 12.4892 a.u. unit-cell volume = 862.8103 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 12.489199 celldm(2)= 1.000000 celldm(3)= 0.511424 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 0.511424 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.955325 ) PseudoPot. # 1 for Co read from file: /home/autes/Pseudo/Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6e843fd57bb34a371311d5dc8eddf880 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1193 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 Mg read from file: /home/autes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Co 9.00 58.93320 Co( 1.00) Mg 10.00 24.30500 Mg( 1.00) P 5.00 30.97380 P( 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 [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. 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 [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 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 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2793322), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5586644), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.8379966), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.2793322), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.5586644), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.8379966), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.2793322), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.5586644), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.8379966), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.2793322), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.5586644), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.8379966), wk = 0.1071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.1071429 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.1071429 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0535714 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.1071429 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.1071429 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.1071429 Dense grid: 110367 G-vectors FFT dimensions: ( 80, 80, 40) Smooth grid: 52825 G-vectors FFT dimensions: ( 64, 64, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 286, 100) NL pseudopotentials 0.77 Mb ( 143, 354) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2299) G-vector shells 0.01 Mb ( 1109) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.75 Mb ( 286, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 1.08 Mb ( 354, 2, 100) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 83.99674, renormalised to 84.00000 Starting wfc are 150 randomized atomic wfcs total cpu time spent up to now is 57.9 secs per-process dynamical memory: 64.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 77.1 secs total energy = -639.74248170 Ry Harris-Foulkes estimate = -640.39814945 Ry estimated scf accuracy < 1.42488210 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-03, avg # of iterations = 3.3 total cpu time spent up to now is 96.2 secs total energy = -639.91366659 Ry Harris-Foulkes estimate = -640.55192825 Ry estimated scf accuracy < 3.08063539 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-03, avg # of iterations = 2.3 total cpu time spent up to now is 111.3 secs total energy = -640.10616929 Ry Harris-Foulkes estimate = -640.38759583 Ry estimated scf accuracy < 3.14740577 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-03, avg # of iterations = 1.0 total cpu time spent up to now is 123.3 secs total energy = -640.22588232 Ry Harris-Foulkes estimate = -640.24474318 Ry estimated scf accuracy < 0.05789592 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.89E-05, avg # of iterations = 3.7 total cpu time spent up to now is 145.4 secs total energy = -640.22284842 Ry Harris-Foulkes estimate = -640.27016284 Ry estimated scf accuracy < 0.99115394 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.89E-05, avg # of iterations = 2.0 total cpu time spent up to now is 161.4 secs total energy = -640.23576910 Ry Harris-Foulkes estimate = -640.24299813 Ry estimated scf accuracy < 0.06570044 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.89E-05, avg # of iterations = 1.0 total cpu time spent up to now is 173.3 secs total energy = -640.23892876 Ry Harris-Foulkes estimate = -640.23927088 Ry estimated scf accuracy < 0.00467819 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.57E-06, avg # of iterations = 2.4 total cpu time spent up to now is 188.3 secs total energy = -640.23909632 Ry Harris-Foulkes estimate = -640.23944307 Ry estimated scf accuracy < 0.00368072 Ry iteration # 9 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.38E-06, avg # of iterations = 1.0 total cpu time spent up to now is 200.2 secs total energy = -640.23925231 Ry Harris-Foulkes estimate = -640.23938966 Ry estimated scf accuracy < 0.00086180 Ry iteration # 10 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 213.3 secs total energy = -640.23927155 Ry Harris-Foulkes estimate = -640.23930507 Ry estimated scf accuracy < 0.00013239 Ry iteration # 11 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 2.2 total cpu time spent up to now is 228.8 secs total energy = -640.23929145 Ry Harris-Foulkes estimate = -640.23929987 Ry estimated scf accuracy < 0.00005471 Ry iteration # 12 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.51E-08, avg # of iterations = 2.1 total cpu time spent up to now is 242.4 secs total energy = -640.23929677 Ry Harris-Foulkes estimate = -640.23929878 Ry estimated scf accuracy < 0.00001762 Ry iteration # 13 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 1.7 total cpu time spent up to now is 255.0 secs total energy = -640.23929778 Ry Harris-Foulkes estimate = -640.23929790 Ry estimated scf accuracy < 0.00000091 Ry iteration # 14 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 4.2 total cpu time spent up to now is 277.7 secs total energy = -640.23929812 Ry Harris-Foulkes estimate = -640.23929814 Ry estimated scf accuracy < 0.00000026 Ry iteration # 15 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.15E-10, avg # of iterations = 1.2 total cpu time spent up to now is 289.9 secs total energy = -640.23929815 Ry Harris-Foulkes estimate = -640.23929814 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-11, avg # of iterations = 3.0 total cpu time spent up to now is 310.5 secs total energy = -640.23929816 Ry Harris-Foulkes estimate = -640.23929816 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.19E-11, avg # of iterations = 1.1 total cpu time spent up to now is 322.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6603 PWs) bands (ev): -62.6448 -62.6448 -29.5876 -29.5876 -29.3048 -29.3048 -29.2941 -29.2941 -0.7921 -0.7921 1.1799 1.1799 1.9341 1.9341 1.9415 1.9415 5.6168 5.6168 5.6189 5.6189 5.8743 5.8743 8.5780 8.5780 8.5836 8.5836 8.6219 8.6219 9.5465 9.5465 9.5551 9.5551 9.7293 9.7293 9.9166 9.9166 10.2561 10.2561 10.2754 10.2754 10.2875 10.2875 10.4451 10.4451 10.7165 10.7165 10.7286 10.7286 10.9406 10.9406 10.9676 10.9676 10.9886 10.9886 11.6473 11.6473 11.7947 11.7947 11.8152 11.8152 11.8989 11.8989 11.9033 11.9033 11.9638 11.9638 12.0395 12.0395 12.1064 12.1064 12.1713 12.1713 12.4628 12.4628 12.4826 12.4826 12.5993 12.5993 12.9857 12.9857 13.0271 13.0271 13.0868 13.0868 14.2860 14.2860 14.3053 14.3053 14.5540 14.5540 16.1675 16.1675 16.1935 16.1935 16.7229 16.7229 16.7237 16.7237 16.7253 16.7253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2793 ( 6603 PWs) bands (ev): -62.6448 -62.6448 -29.5880 -29.5880 -29.3046 -29.3046 -29.2953 -29.2953 -0.5744 -0.5744 1.2952 1.2952 2.0711 2.0755 2.0805 2.0805 5.8367 5.8397 5.8397 5.8398 6.0116 6.0116 8.2040 8.2040 8.6013 8.6037 8.6088 8.6088 8.8694 8.8694 9.2010 9.2069 9.2122 9.2122 9.7454 9.7454 10.1628 10.1628 10.3362 10.3391 10.3531 10.3531 10.6557 10.6557 10.6639 10.6643 10.7946 10.7946 10.9522 10.9541 10.9770 10.9770 11.0470 11.0470 11.3298 11.3298 11.7237 11.7649 11.7649 11.7836 11.9755 11.9809 11.9809 12.0101 12.0101 12.0265 12.0371 12.0950 12.1835 12.1835 12.3384 12.3384 12.4335 12.4435 12.4535 12.4535 12.4833 12.4833 12.9665 12.9665 12.9909 13.0005 13.1571 13.1571 14.2879 14.2879 14.2960 14.3085 14.9132 14.9132 15.2716 15.3120 15.3192 15.3192 15.6413 15.6413 16.5494 16.5667 16.5710 16.5710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5587 ( 6622 PWs) bands (ev): -62.6446 -62.6446 -29.5890 -29.5890 -29.3042 -29.3042 -29.2980 -29.2980 0.0331 0.0331 1.5438 1.5438 2.4244 2.4307 2.4343 2.4343 6.2261 6.2261 6.4407 6.4424 6.4424 6.4458 7.0882 7.0882 7.7415 7.7415 8.4175 8.4275 8.4275 8.4314 8.6456 8.6510 8.6566 8.6566 9.4504 9.4504 10.0830 10.0830 10.3534 10.3690 10.4026 10.4026 10.5763 10.5763 10.5901 10.6066 10.8648 10.8648 10.9561 10.9658 10.9738 10.9738 11.1078 11.1078 11.3108 11.3108 11.5159 11.5181 11.5275 11.5275 12.0449 12.0449 12.0720 12.1185 12.2393 12.2429 12.2429 12.2644 12.3007 12.3007 12.3486 12.3486 12.4222 12.4222 12.4490 12.4620 12.4882 12.4882 12.8238 12.8238 12.8284 12.8361 13.2568 13.2568 13.8739 13.8739 13.8758 13.8912 14.5771 14.6398 14.6398 14.6459 14.7371 14.7371 15.7759 15.7759 15.9664 16.0066 16.0066 16.0073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8380 ( 6580 PWs) bands (ev): -62.6444 -62.6444 -29.5898 -29.5898 -29.3038 -29.3038 -29.3001 -29.3001 0.8235 0.8235 1.5842 1.5842 2.7704 2.7737 2.7782 2.7782 5.9564 5.9564 6.1091 6.1091 7.1541 7.1541 7.1583 7.1614 7.5784 7.5784 7.8184 7.8236 7.8236 7.8250 8.4697 8.4722 8.4801 8.4801 9.2606 9.2606 10.0689 10.0689 10.1959 10.2037 10.2422 10.2422 10.6300 10.6300 10.6735 10.6735 10.6813 10.6923 11.0073 11.0236 11.0236 11.0268 11.0958 11.0958 11.2554 11.2554 11.2649 11.2894 11.6273 11.6273 12.1383 12.1383 12.2214 12.2230 12.2230 12.2233 12.2988 12.2988 12.3366 12.3366 12.3417 12.3567 12.3800 12.3800 12.4757 12.4977 12.5177 12.5177 12.5385 12.5598 12.5598 12.5819 13.2278 13.2348 13.2383 13.2383 13.3333 13.3333 14.3230 14.3425 14.3425 14.3522 14.3590 14.3590 15.3168 15.3168 16.0890 16.1079 16.1269 16.1269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6596 PWs) bands (ev): -62.6448 -62.6448 -29.5876 -29.5876 -29.3048 -29.3048 -29.2941 -29.2941 -0.5720 -0.5720 0.8798 0.8798 1.6955 1.6955 1.8613 1.8613 5.9430 5.9430 6.0175 6.0175 6.4885 6.4885 8.1777 8.1777 8.3614 8.3614 8.6561 8.6561 9.5175 9.5175 9.5637 9.5637 9.7332 9.7332 9.7746 9.7746 9.9346 9.9346 10.1552 10.1552 10.3193 10.3193 10.4248 10.4248 10.6727 10.6727 10.7609 10.7609 10.7822 10.7822 10.9392 10.9392 11.3358 11.3358 11.3936 11.3936 11.5942 11.5942 11.7014 11.7014 11.8390 11.8390 11.9310 11.9310 11.9937 11.9937 12.1092 12.1092 12.3266 12.3266 12.3578 12.3578 12.4360 12.4360 12.6778 12.6778 12.7242 12.7242 12.8418 12.8418 13.0709 13.0709 13.3529 13.3529 13.7007 13.7007 13.9898 13.9898 14.7677 14.7677 15.5987 15.5987 15.7273 15.7273 16.0245 16.0245 16.3717 16.3717 16.7087 16.7087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 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 0.2793 ( 6597 PWs) bands (ev): -62.6448 -62.6448 -29.5880 -29.5880 -29.3046 -29.3046 -29.2953 -29.2953 -0.3593 -0.3593 1.0283 1.0283 1.8282 1.8301 2.0059 2.0077 6.1268 6.1278 6.2158 6.2163 6.5985 6.5988 8.0202 8.0205 8.3747 8.3760 8.4409 8.4412 9.0117 9.0195 9.1794 9.1835 9.1973 9.1996 9.5984 9.5999 9.9497 9.9557 10.2379 10.2409 10.2841 10.2855 10.6139 10.6189 10.6398 10.6525 10.6560 10.6672 10.8060 10.8233 10.9547 10.9635 11.2495 11.2547 11.3385 11.3473 11.6946 11.7078 11.7663 11.7810 11.8673 11.8738 11.9351 11.9389 12.0482 12.0509 12.1378 12.1754 12.2505 12.2554 12.3634 12.3788 12.4735 12.4823 12.5128 12.5378 12.6551 12.6596 12.9467 12.9572 13.1332 13.1389 13.1739 13.1814 13.9563 13.9690 14.0019 14.0040 14.7443 14.7578 14.8327 14.8696 15.2299 15.2407 15.6063 15.6199 15.8505 15.8619 16.3984 16.3989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5587 ( 6614 PWs) bands (ev): -62.6446 -62.6446 -29.5890 -29.5890 -29.3042 -29.3042 -29.2980 -29.2980 0.2307 0.2307 1.3813 1.3815 2.1663 2.1691 2.3772 2.3799 6.3807 6.3811 6.7004 6.7019 6.7373 6.7378 7.4467 7.4473 7.5247 7.5270 8.2959 8.3018 8.3864 8.3901 8.6842 8.6842 8.7040 8.7046 9.2951 9.2981 9.9274 9.9359 10.1650 10.1681 10.3003 10.3131 10.5350 10.5414 10.5500 10.5680 10.8221 10.8335 10.9027 10.9138 11.0630 11.0850 11.1006 11.1253 11.2426 11.2460 11.5702 11.5796 11.7818 11.7986 11.9603 11.9652 11.9999 12.0064 12.1811 12.1991 12.2283 12.2521 12.2641 12.2758 12.2804 12.2949 12.4242 12.4475 12.4926 12.5264 12.6404 12.6533 12.8552 12.8705 12.9185 12.9338 13.2404 13.2463 13.6693 13.6720 13.9549 13.9623 14.4123 14.4686 14.4804 14.5342 14.8446 14.8528 15.3279 15.3516 15.5728 15.5805 16.0318 16.0425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8380 ( 6604 PWs) bands (ev): -62.6444 -62.6444 -29.5898 -29.5898 -29.3038 -29.3038 -29.3001 -29.3001 0.9847 0.9847 1.5737 1.5738 2.4993 2.5008 2.7422 2.7436 5.8955 5.8957 6.0839 6.0843 7.2181 7.2186 7.2363 7.2383 7.5237 7.5243 7.9592 7.9624 8.1282 8.1309 8.5323 8.5328 8.5660 8.5671 9.1555 9.1569 9.8648 9.8693 10.1081 10.1088 10.2837 10.2904 10.4506 10.4588 10.6384 10.6422 10.8633 10.8653 10.8860 10.8870 11.0856 11.0881 11.1131 11.1149 11.2830 11.2841 11.3806 11.3921 11.7768 11.7871 12.0069 12.0085 12.0762 12.0830 12.1929 12.2071 12.2599 12.2794 12.2845 12.2928 12.3140 12.3390 12.3860 12.4188 12.4317 12.4607 12.5268 12.5410 12.5534 12.5734 12.6041 12.6154 13.3140 13.3261 13.3690 13.3791 13.5641 13.5669 14.3562 14.3681 14.4237 14.4392 14.6659 14.6686 15.3997 15.4098 15.5463 15.5467 15.8733 15.8857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9994 0.0020 0.0017 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 0.0000 ( 6622 PWs) bands (ev): -62.6448 -62.6448 -29.5876 -29.5876 -29.3048 -29.3048 -29.2941 -29.2941 -0.1181 -0.1181 0.2916 0.2916 1.5593 1.5593 1.7911 1.7911 6.4090 6.4090 6.5956 6.5956 7.2228 7.2228 7.6773 7.6773 7.9025 7.9025 8.6940 8.6940 9.0668 9.0668 9.4868 9.4868 9.5752 9.5752 9.6574 9.6574 10.0848 10.0848 10.1221 10.1221 10.2137 10.2137 10.4323 10.4323 10.7191 10.7191 10.7716 10.7716 10.8180 10.8180 10.8750 10.8750 11.1147 11.1147 11.5211 11.5211 11.6974 11.6974 11.7527 11.7527 11.8662 11.8662 11.8708 11.8708 11.9510 11.9510 12.1626 12.1626 12.3331 12.3331 12.4123 12.4123 12.4649 12.4649 12.5843 12.5843 12.7777 12.7777 12.9716 12.9716 13.0721 13.0721 13.3528 13.3528 13.7504 13.7504 13.9761 13.9761 14.8402 14.8402 14.9443 14.9443 14.9902 14.9902 15.8995 15.8995 15.9925 15.9925 16.6835 16.6835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 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 = 0.0000-0.5774 0.2793 ( 6586 PWs) bands (ev): -62.6448 -62.6448 -29.5880 -29.5880 -29.3046 -29.3046 -29.2953 -29.2953 0.0822 0.0825 0.4764 0.4767 1.6851 1.6865 1.9412 1.9428 6.5444 6.5449 6.7472 6.7488 7.3419 7.3426 7.6647 7.6650 8.0748 8.0760 8.1150 8.1189 8.9013 8.9071 9.1833 9.1860 9.3808 9.3957 9.4401 9.4448 9.4993 9.5226 10.1722 10.1779 10.2543 10.2588 10.5147 10.5150 10.5800 10.5924 10.7638 10.7849 10.8065 10.8319 10.9364 10.9528 11.1606 11.1629 11.4953 11.5168 11.7017 11.7476 11.7638 11.7662 11.8993 11.9206 11.9494 11.9631 12.0975 12.1003 12.1277 12.1559 12.1699 12.2105 12.3324 12.3336 12.3696 12.3971 12.5680 12.5968 12.9569 12.9582 12.9979 13.0309 13.1865 13.1943 13.4872 13.5004 13.5041 13.5134 13.8699 13.8813 14.2502 14.3007 14.8070 14.8353 15.0472 15.0579 15.1978 15.2058 15.6154 15.6266 16.1590 16.1687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3682 0.1806 0.1437 0.0785 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 0.5587 ( 6594 PWs) bands (ev): -62.6446 -62.6446 -29.5890 -29.5890 -29.3042 -29.3042 -29.2980 -29.2980 0.6283 0.6289 0.9660 0.9668 1.9860 1.9880 2.3279 2.3302 6.4988 6.4988 6.9412 6.9419 7.1026 7.1057 7.5849 7.5871 7.8646 7.8649 8.0060 8.0100 8.4814 8.4819 8.5357 8.5399 8.6923 8.6939 9.0688 9.0766 9.4736 9.4885 10.1382 10.1418 10.2054 10.2170 10.5188 10.5415 10.5490 10.5498 10.8301 10.8536 10.8960 10.9027 11.0303 11.0377 11.2417 11.2764 11.2998 11.3087 11.5251 11.5384 11.8499 11.8980 11.9259 11.9459 11.9631 12.0105 12.0934 12.1219 12.1788 12.1803 12.2633 12.2669 12.3036 12.3409 12.3727 12.3999 12.5072 12.5471 12.8315 12.8500 12.9175 12.9456 13.0001 13.0377 13.3771 13.4035 13.6484 13.6773 13.8862 13.9078 14.0173 14.0860 14.2503 14.2941 14.7394 14.7491 15.1382 15.1495 15.6605 15.6644 15.8745 15.8857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9964 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 0.8380 ( 6614 PWs) bands (ev): -62.6444 -62.6444 -29.5898 -29.5898 -29.3038 -29.3038 -29.3002 -29.3002 1.2726 1.2738 1.4728 1.4741 2.2021 2.2029 2.7111 2.7124 5.8659 5.8661 5.9870 5.9885 7.1619 7.1641 7.2437 7.2451 7.9246 7.9254 8.2291 8.2309 8.3174 8.3176 8.5932 8.5939 8.6120 8.6126 8.9513 8.9560 9.4183 9.4234 10.0916 10.0945 10.3600 10.3700 10.3859 10.4035 10.5550 10.5573 10.8312 10.8677 10.9448 10.9516 10.9835 10.9838 11.2075 11.2164 11.3624 11.3928 11.4920 11.4988 11.8665 11.8687 11.9641 11.9659 12.0196 12.0469 12.1720 12.1798 12.1919 12.1971 12.2177 12.2227 12.3010 12.3211 12.3259 12.3406 12.3700 12.4129 12.5704 12.5744 12.5850 12.6104 12.6644 12.6721 13.4590 13.4875 13.5346 13.5444 13.7561 13.7675 14.3760 14.3972 14.6507 14.6627 14.7585 14.7858 15.1162 15.1184 15.1305 15.1639 16.2668 16.2680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8220 0.3625 0.0175 0.0086 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 0.4330-0.0000 ( 6599 PWs) bands (ev): -62.6448 -62.6448 -29.5876 -29.5876 -29.3048 -29.3048 -29.2941 -29.2941 -0.1775 -0.1769 0.4627 0.4638 1.2126 1.2151 2.0389 2.0395 6.3901 6.3911 6.7509 6.7529 7.0888 7.0889 7.5398 7.5432 7.8278 7.8298 8.6933 8.6936 9.2922 9.3128 9.4921 9.4993 9.5657 9.5740 9.6560 9.6619 10.0399 10.0457 10.1958 10.2079 10.2220 10.2546 10.5417 10.5471 10.6564 10.6623 10.6711 10.6736 10.8786 10.8894 10.9578 10.9884 11.1585 11.1605 11.2002 11.2016 11.6332 11.6551 11.7418 11.7618 11.8395 11.8745 11.9490 11.9642 12.0191 12.0278 12.1423 12.1711 12.3235 12.3348 12.3534 12.3877 12.4345 12.4587 12.7212 12.7308 12.7768 12.8049 12.9028 12.9115 12.9967 13.0159 13.3548 13.3613 13.7670 13.7976 14.0017 14.0051 14.6488 14.6676 14.9880 15.0061 15.1083 15.1443 15.6332 15.6528 15.7267 15.7457 16.8077 16.8153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 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 0.2793 ( 6588 PWs) bands (ev): -62.6448 -62.6448 -29.5880 -29.5880 -29.3046 -29.3046 -29.2953 -29.2953 0.0246 0.0252 0.6389 0.6400 1.3745 1.3768 2.1576 2.1584 6.5735 6.5756 6.8435 6.8450 7.2191 7.2199 7.5523 7.5550 7.9264 7.9297 8.2852 8.2875 8.9486 8.9560 9.1028 9.1071 9.2019 9.2064 9.4621 9.4711 9.7962 9.8007 10.2550 10.2613 10.3486 10.3517 10.5027 10.5131 10.5319 10.5451 10.6568 10.6723 10.8519 10.8680 10.9959 11.0339 11.1776 11.1853 11.4264 11.4732 11.5280 11.5538 11.7457 11.7621 11.9308 11.9615 11.9762 12.0026 12.0419 12.0587 12.1442 12.1730 12.2301 12.2388 12.3696 12.3780 12.4767 12.5005 12.5683 12.5812 12.8418 12.8536 12.9778 13.0035 13.1595 13.1716 13.4955 13.5056 13.6135 13.6471 13.8727 13.8938 14.4167 14.4230 14.6190 14.6438 14.7874 14.8168 15.1940 15.2456 15.7827 15.7985 15.8519 15.8795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2409 0.1313 0.0001 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 0.5587 ( 6602 PWs) bands (ev): -62.6446 -62.6446 -29.5890 -29.5890 -29.3042 -29.3042 -29.2980 -29.2980 0.5770 0.5777 1.0956 1.0967 1.7930 1.7949 2.4439 2.4453 6.5791 6.5816 6.8403 6.8444 7.2310 7.2342 7.5078 7.5101 7.8422 7.8447 8.0718 8.0737 8.3496 8.3509 8.4732 8.4755 8.6148 8.6181 9.1043 9.1064 9.5670 9.5784 10.1988 10.2039 10.3432 10.3573 10.4180 10.4228 10.6064 10.6128 10.7707 10.7906 10.8837 10.9010 11.0288 11.0356 11.2686 11.3014 11.3295 11.3426 11.5563 11.6087 11.7139 11.7199 11.9011 11.9510 12.0116 12.0209 12.0649 12.0957 12.2557 12.2834 12.3007 12.3155 12.3225 12.3334 12.3821 12.4040 12.5093 12.5233 12.7537 12.7713 12.8419 12.8586 13.1102 13.1177 13.4344 13.4523 13.5135 13.5226 13.9399 13.9641 14.1766 14.1952 14.3933 14.4011 14.8375 14.8517 15.0177 15.0475 15.2582 15.3181 15.7413 15.7659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9658 0.8835 0.0778 0.0414 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 0.8380 ( 6604 PWs) bands (ev): -62.6444 -62.6444 -29.5898 -29.5898 -29.3038 -29.3038 -29.3002 -29.3002 1.2425 1.2436 1.5170 1.5174 2.2072 2.2083 2.6815 2.6830 5.8912 5.8948 6.0255 6.0278 6.9031 6.9065 7.5769 7.5813 7.8537 7.8571 8.2325 8.2348 8.3308 8.3326 8.4443 8.4469 8.7350 8.7376 8.8112 8.8164 9.4022 9.4144 10.1548 10.1627 10.3556 10.3647 10.4114 10.4205 10.6024 10.6097 10.7868 10.8188 10.9469 10.9652 11.0107 11.0428 11.2025 11.2142 11.3657 11.3986 11.4889 11.5456 11.7878 11.8315 11.8778 11.9432 11.9933 12.0241 12.1358 12.1533 12.1873 12.2110 12.2412 12.2569 12.2988 12.3094 12.3544 12.3721 12.3879 12.4002 12.5197 12.5272 12.6057 12.6202 12.8659 12.8941 13.2888 13.3016 13.5771 13.5836 13.8340 13.8480 14.1686 14.2245 14.6180 14.6280 14.9324 14.9679 15.2131 15.2185 15.4467 15.4605 15.5979 15.6030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.4798 ev ! total energy = -640.23929817 Ry Harris-Foulkes estimate = -640.23929816 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -109.48415261 Ry hartree contribution = 145.46746461 Ry xc contribution = -232.10272722 Ry ewald contribution = -444.11950818 Ry smearing contrib. (-TS) = -0.00037477 Ry convergence has been achieved in 17 iterations Writing output data file MgxCo3P2x2.save init_run : 11.08s CPU 26.24s WALL ( 1 calls) electrons : 258.68s CPU 265.20s WALL ( 1 calls) Called by init_run: wfcinit : 5.85s CPU 6.95s WALL ( 1 calls) potinit : 0.67s CPU 2.53s WALL ( 1 calls) Called by electrons: c_bands : 210.69s CPU 213.69s WALL ( 17 calls) sum_band : 33.69s CPU 34.73s WALL ( 17 calls) v_of_rho : 0.38s CPU 1.40s WALL ( 18 calls) v_h : 0.07s CPU 0.08s WALL ( 18 calls) v_xc : 0.30s CPU 0.68s WALL ( 18 calls) newd : 14.07s CPU 14.57s WALL ( 18 calls) mix_rho : 0.35s CPU 1.61s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.48s WALL ( 560 calls) cegterg : 200.63s CPU 203.24s WALL ( 272 calls) Called by sum_band: sum_band:bec : 5.38s CPU 5.47s WALL ( 272 calls) addusdens : 4.41s CPU 4.43s WALL ( 17 calls) Called by *egterg: h_psi : 105.18s CPU 106.79s WALL ( 852 calls) s_psi : 21.25s CPU 21.45s WALL ( 852 calls) g_psi : 0.15s CPU 0.16s WALL ( 564 calls) cdiaghg : 45.71s CPU 45.82s WALL ( 836 calls) cegterg:over : 14.43s CPU 14.39s WALL ( 564 calls) cegterg:upda : 3.57s CPU 3.67s WALL ( 564 calls) cegterg:last : 2.21s CPU 2.25s WALL ( 272 calls) Called by h_psi: h_psi:vloc : 67.61s CPU 68.17s WALL ( 852 calls) h_psi:vnl : 37.41s CPU 38.41s WALL ( 852 calls) add_vuspsi : 16.04s CPU 16.59s WALL ( 852 calls) General routines calbec : 29.86s CPU 30.09s WALL ( 1124 calls) fft : 0.95s CPU 1.82s WALL ( 542 calls) ffts : 0.11s CPU 0.10s WALL ( 140 calls) fftw : 77.85s CPU 77.30s WALL ( 323956 calls) interpolate : 0.27s CPU 0.34s WALL ( 140 calls) Parallel routines fft_scatter : 51.03s CPU 49.54s WALL ( 324638 calls) PWSCF : 4m38.46s CPU 5m35.47s WALL This run was terminated on: 7:36:15 5Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=