Program PWSCF v.5.1.1 starts on 17Nov2015 at 16:26:32 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 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 63 51 14 1561 1143 176 Max 64 52 16 1562 1152 179 Sum 3037 2479 703 74941 55107 8471 bravais-lattice index = 14 lattice parameter (alat) = 12.7500 a.u. unit-cell volume = 999.5160 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 270.0000 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)= 12.749981 celldm(2)= 1.000000 celldm(3)= 0.556840 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 0.556840 ) 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 1.795848 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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. # 2 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. # 3 for Os read from file: /home/autes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 Ge 4.00 72.64000 Ge( 1.00) Zr 4.00 91.22400 Zr( 1.00) Os 16.00 190.23000 Os( 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2993080), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5986159), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8979239), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2993080), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5986159), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8979239), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2993080), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5986159), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8979239), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2993080), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5986159), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8979239), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 74941 G-vectors FFT dimensions: ( 72, 72, 40) Smooth grid: 55107 G-vectors FFT dimensions: ( 64, 64, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 294, 86) NL pseudopotentials 0.43 Mb ( 147, 192) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1562) G-vector shells 0.01 Mb ( 773) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.54 Mb ( 294, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.50 Mb ( 192, 2, 86) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 71.99064, renormalised to 72.00000 Starting wfc are 138 randomized atomic wfcs total cpu time spent up to now is 42.7 secs per-process dynamical memory: 54.8 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.21E-04, avg # of iterations = 2.4 total cpu time spent up to now is 64.5 secs total energy = -664.59129990 Ry Harris-Foulkes estimate = -664.64341841 Ry estimated scf accuracy < 0.16956314 Ry iteration # 2 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-04, avg # of iterations = 1.3 total cpu time spent up to now is 72.8 secs total energy = -664.57937664 Ry Harris-Foulkes estimate = -664.60077633 Ry estimated scf accuracy < 0.05857773 Ry iteration # 3 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.14E-05, avg # of iterations = 2.4 total cpu time spent up to now is 83.1 secs total energy = -664.58349038 Ry Harris-Foulkes estimate = -664.58822686 Ry estimated scf accuracy < 0.01626862 Ry iteration # 4 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-05, avg # of iterations = 5.0 total cpu time spent up to now is 96.8 secs total energy = -664.58529012 Ry Harris-Foulkes estimate = -664.58672889 Ry estimated scf accuracy < 0.00437473 Ry iteration # 5 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.08E-06, avg # of iterations = 3.9 total cpu time spent up to now is 108.8 secs total energy = -664.58600740 Ry Harris-Foulkes estimate = -664.58616648 Ry estimated scf accuracy < 0.00103793 Ry iteration # 6 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.44E-06, avg # of iterations = 5.1 total cpu time spent up to now is 120.6 secs total energy = -664.58611139 Ry Harris-Foulkes estimate = -664.58612930 Ry estimated scf accuracy < 0.00009279 Ry iteration # 7 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 3.9 total cpu time spent up to now is 133.8 secs total energy = -664.58612633 Ry Harris-Foulkes estimate = -664.58613559 Ry estimated scf accuracy < 0.00003104 Ry iteration # 8 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.31E-08, avg # of iterations = 2.7 total cpu time spent up to now is 143.9 secs total energy = -664.58612951 Ry Harris-Foulkes estimate = -664.58613238 Ry estimated scf accuracy < 0.00000539 Ry iteration # 9 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.48E-09, avg # of iterations = 3.5 total cpu time spent up to now is 156.8 secs total energy = -664.58613074 Ry Harris-Foulkes estimate = -664.58613203 Ry estimated scf accuracy < 0.00000254 Ry iteration # 10 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.52E-09, avg # of iterations = 3.2 total cpu time spent up to now is 168.3 secs total energy = -664.58613126 Ry Harris-Foulkes estimate = -664.58613146 Ry estimated scf accuracy < 0.00000042 Ry iteration # 11 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.82E-10, avg # of iterations = 3.2 total cpu time spent up to now is 180.0 secs total energy = -664.58613137 Ry Harris-Foulkes estimate = -664.58613137 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-11, avg # of iterations = 4.2 total cpu time spent up to now is 192.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6893 PWs) bands (ev): -71.0643 -71.0643 -71.0551 -71.0551 -71.0551 -71.0551 -39.4918 -39.4918 -39.4905 -39.4905 -39.4609 -39.4609 -27.4705 -27.4705 -27.4233 -27.4233 -27.3032 -27.3032 -27.2927 -27.2927 -27.2739 -27.2739 -27.2518 -27.2518 2.8101 2.8101 4.6242 4.6242 5.4709 5.4709 8.7675 8.7675 8.7792 8.7792 9.4549 9.4549 9.5182 9.5182 9.7010 9.7010 10.2942 10.2942 10.8005 10.8005 10.8118 10.8118 11.0369 11.0369 11.5524 11.5524 11.5640 11.5640 11.8755 11.8755 12.2233 12.2233 12.2387 12.2387 12.7910 12.7910 12.9051 12.9051 12.9254 12.9254 13.0023 13.0023 14.4501 14.4501 14.4679 14.4679 14.7490 14.7490 14.9946 14.9946 15.5512 15.5512 15.6571 15.6571 15.7547 15.7547 15.7704 15.7704 16.2465 16.2465 16.3289 16.3289 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 0.0953 0.0953 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 0.2993 ( 6869 PWs) bands (ev): -71.0643 -71.0643 -71.0551 -71.0551 -71.0551 -71.0551 -39.4923 -39.4923 -39.4909 -39.4906 -39.4615 -39.4615 -27.4709 -27.4709 -27.4221 -27.4221 -27.3042 -27.3029 -27.2955 -27.2954 -27.2784 -27.2784 -27.2545 -27.2545 3.1091 3.1091 4.7567 4.7567 5.4163 5.4163 9.0040 9.0040 9.0064 9.0224 9.2967 9.2967 9.6904 9.7086 9.9158 9.9158 10.2075 10.2075 10.7282 10.7453 10.8446 10.8446 10.9685 10.9685 11.3599 11.3785 11.3785 11.3914 11.6622 11.6622 11.7452 11.9656 11.9656 11.9813 12.4877 12.4877 12.6960 12.8618 13.3035 13.3035 13.3561 13.4609 13.5423 13.5423 14.6416 14.6416 15.1630 15.2039 15.2324 15.2324 15.3342 15.3342 15.6517 15.6517 15.6938 15.7657 15.7963 15.7963 16.3592 16.3592 16.5325 16.5422 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 0.9965 0.9965 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 0.5986 ( 6857 PWs) bands (ev): -71.0641 -71.0641 -71.0550 -71.0550 -71.0550 -71.0550 -39.4931 -39.4931 -39.4914 -39.4911 -39.4626 -39.4626 -27.4718 -27.4718 -27.4197 -27.4197 -27.3064 -27.3040 -27.3006 -27.2995 -27.2874 -27.2874 -27.2599 -27.2599 3.8847 3.8847 4.9813 4.9813 5.3074 5.3074 8.7480 8.7480 9.4182 9.4182 9.4378 9.4809 9.5903 9.5903 9.9572 9.9721 10.1454 10.1454 10.4665 10.4902 10.6483 10.6483 11.0378 11.0378 11.4599 11.4599 11.5099 11.6742 11.6742 11.7023 11.8548 11.8548 11.9705 12.0053 12.2810 12.2810 12.5757 12.7597 13.0102 13.0102 13.5312 13.5312 13.6536 13.6743 13.8924 13.8924 14.6205 14.6205 15.0416 15.0550 15.1597 15.1597 15.6169 15.6169 16.1919 16.1939 16.2903 16.2903 16.4142 16.5072 16.5396 16.5396 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 0.9992 0.9992 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 0.0000-0.8979 ( 6868 PWs) bands (ev): -71.0641 -71.0641 -71.0549 -71.0549 -71.0549 -71.0549 -39.4936 -39.4936 -39.4915 -39.4915 -39.4632 -39.4632 -27.4722 -27.4722 -27.4186 -27.4186 -27.3073 -27.3073 -27.3012 -27.3012 -27.2920 -27.2920 -27.2626 -27.2626 4.5795 4.5795 4.8876 4.8876 5.2510 5.2510 8.5140 8.5140 9.0106 9.0106 9.5117 9.5117 9.6025 9.6025 9.8874 9.8874 10.0135 10.0135 10.4942 10.4942 10.7727 10.7727 11.0867 11.0867 11.4113 11.4113 11.9078 11.9078 11.9261 11.9261 11.9672 11.9672 12.2757 12.2757 12.8299 12.8299 12.8963 12.8963 13.2248 13.2248 13.4973 13.4973 13.6171 13.6171 13.7174 13.7174 13.8561 13.8561 14.3228 14.3228 14.3264 14.3264 15.6023 15.6023 16.1861 16.1862 16.2201 16.2201 16.4905 16.4905 16.7319 16.7319 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 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 ( 6904 PWs) bands (ev): -71.0643 -71.0643 -71.0552 -71.0552 -71.0551 -71.0551 -39.4918 -39.4918 -39.4903 -39.4903 -39.4612 -39.4612 -27.4703 -27.4703 -27.4222 -27.4222 -27.3046 -27.3046 -27.2923 -27.2923 -27.2748 -27.2748 -27.2513 -27.2513 3.0688 3.0699 4.5151 4.5246 5.1910 5.2023 8.3560 8.4008 8.5184 8.5523 9.3280 9.3959 9.6760 9.6795 9.7668 9.8484 10.3305 10.3479 10.8053 10.8088 10.9130 10.9539 11.1188 11.1260 11.5494 11.5609 11.7908 11.8006 11.9937 12.0306 12.1318 12.2253 12.5822 12.6545 12.6650 12.8432 12.9437 13.0050 13.0755 13.0975 13.1640 13.2525 13.9779 13.9782 14.1520 14.1569 14.7457 14.8889 14.8936 14.9895 15.0647 15.1927 15.4580 15.4957 15.5356 15.6530 15.9096 15.9189 16.4878 16.5374 16.5983 16.6704 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 0.1187 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 0.2993 ( 6896 PWs) bands (ev): -71.0643 -71.0643 -71.0551 -71.0551 -71.0551 -71.0551 -39.4923 -39.4922 -39.4908 -39.4904 -39.4616 -39.4616 -27.4707 -27.4705 -27.4215 -27.4214 -27.3049 -27.3042 -27.2959 -27.2950 -27.2790 -27.2789 -27.2541 -27.2541 3.3416 3.3428 4.6618 4.6711 5.2017 5.2121 8.5182 8.5853 8.7862 8.8281 9.2162 9.2530 9.5828 9.6661 10.0129 10.1232 10.3600 10.3706 10.7598 10.8033 10.9389 10.9838 11.0636 11.1096 11.2730 11.4315 11.4657 11.6006 11.6933 11.8418 12.0067 12.0763 12.2030 12.3202 12.5156 12.6313 12.8077 12.8652 13.1254 13.1482 13.1952 13.4002 13.5363 13.6574 14.1411 14.2488 14.7790 14.8974 15.0750 15.2725 15.3947 15.4123 15.5799 15.6672 15.7501 15.8548 15.9305 15.9942 16.2639 16.4237 16.5404 16.6570 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 0.0116 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 0.5986 ( 6872 PWs) bands (ev): -71.0641 -71.0641 -71.0550 -71.0550 -71.0550 -71.0550 -39.4931 -39.4931 -39.4915 -39.4911 -39.4626 -39.4626 -27.4714 -27.4712 -27.4198 -27.4198 -27.3065 -27.3048 -27.3006 -27.3005 -27.2872 -27.2871 -27.2598 -27.2597 4.0323 4.0335 4.9536 4.9580 5.2091 5.2139 8.1631 8.1894 9.2960 9.3176 9.4505 9.5363 9.7545 9.8056 9.9427 10.0380 10.2062 10.3747 10.5156 10.5731 10.6867 10.7057 11.2239 11.2684 11.4456 11.5548 11.5923 11.6393 11.7938 11.8571 11.9431 12.0003 12.0670 12.0934 12.2184 12.3914 12.5023 12.6569 12.9447 13.0637 13.2612 13.3543 13.4660 13.4876 13.6963 13.8196 14.4895 14.5343 14.9020 14.9144 15.0135 15.0761 15.5060 15.5372 16.1543 16.2242 16.2934 16.3603 16.4933 16.5840 16.7764 16.9119 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 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 0.2887-0.8979 ( 6870 PWs) bands (ev): -71.0640 -71.0640 -71.0549 -71.0549 -71.0549 -71.0549 -39.4935 -39.4935 -39.4917 -39.4917 -39.4630 -39.4630 -27.4717 -27.4716 -27.4190 -27.4190 -27.3078 -27.3077 -27.3016 -27.3016 -27.2913 -27.2913 -27.2625 -27.2625 4.5781 4.5782 5.0012 5.0086 5.2036 5.2124 7.8445 7.8446 9.0486 9.0498 9.7083 9.7140 9.8116 9.8672 10.0360 10.1109 10.2336 10.2771 10.3347 10.3726 10.7750 10.8908 11.1924 11.1965 11.6036 11.6385 11.8640 11.8779 11.8942 12.0143 12.0900 12.1576 12.2346 12.2693 12.5945 12.6035 12.7160 12.7300 13.0192 13.1161 13.1530 13.2490 13.5656 13.6551 13.7327 13.7429 13.7643 13.7801 14.0246 14.1140 14.1265 14.1666 15.5019 15.5038 16.2202 16.2239 16.4657 16.4845 16.8348 16.9245 16.9927 17.0533 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 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 ( 6902 PWs) bands (ev): -71.0643 -71.0643 -71.0552 -71.0552 -71.0552 -71.0552 -39.4918 -39.4918 -39.4901 -39.4901 -39.4614 -39.4614 -27.4700 -27.4700 -27.4212 -27.4212 -27.3060 -27.3060 -27.2918 -27.2918 -27.2757 -27.2757 -27.2508 -27.2508 3.4997 3.4997 4.2323 4.2323 4.9237 4.9237 8.1574 8.1574 8.4210 8.4210 9.0045 9.0045 9.8258 9.8258 9.9151 9.9151 10.5422 10.5422 10.9270 10.9270 10.9586 10.9586 11.1960 11.1960 11.4970 11.4970 11.6356 11.6356 12.1997 12.1997 12.6779 12.6779 12.7355 12.7355 12.8041 12.8041 12.9061 12.9061 13.2474 13.2474 13.4431 13.4431 13.6474 13.6474 13.9332 13.9332 14.5715 14.5715 14.8271 14.8271 15.1394 15.1394 15.2807 15.2807 15.7507 15.7507 16.0692 16.0692 16.3475 16.3475 16.7861 16.7862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 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 0.2993 ( 6898 PWs) bands (ev): -71.0642 -71.0642 -71.0551 -71.0551 -71.0551 -71.0551 -39.4923 -39.4921 -39.4907 -39.4902 -39.4618 -39.4618 -27.4704 -27.4700 -27.4208 -27.4207 -27.3057 -27.3055 -27.2961 -27.2944 -27.2795 -27.2794 -27.2538 -27.2537 3.7112 3.7124 4.4369 4.4374 4.9885 4.9905 8.2569 8.3220 8.7020 8.7263 8.9391 8.9887 9.4907 9.5978 10.3450 10.4088 10.5204 10.5436 10.8055 10.8375 10.8734 10.9455 11.2243 11.2502 11.3498 11.3849 11.5586 11.5730 11.6532 11.7265 12.3665 12.3935 12.4835 12.5549 12.6718 12.7132 12.7606 12.9476 12.9492 13.0130 13.2012 13.4042 13.4226 13.7081 13.8791 14.0440 14.7626 14.8771 14.9340 15.0115 15.1558 15.2114 15.5931 15.6659 15.9185 15.9776 15.9982 16.1207 16.4267 16.4285 16.6267 16.6753 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 0.0373 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 0.5986 ( 6892 PWs) bands (ev): -71.0641 -71.0641 -71.0550 -71.0550 -71.0550 -71.0550 -39.4931 -39.4930 -39.4916 -39.4911 -39.4626 -39.4626 -27.4709 -27.4705 -27.4199 -27.4199 -27.3067 -27.3056 -27.3015 -27.3006 -27.2870 -27.2869 -27.2596 -27.2595 4.2251 4.2261 4.9087 4.9119 5.0968 5.1007 7.7636 7.7946 9.2732 9.3191 9.3200 9.4143 9.7476 9.7577 9.9934 10.0083 10.5096 10.6099 10.6822 10.7868 11.0260 11.0820 11.0996 11.1055 11.4450 11.5289 11.5679 11.6536 11.7039 11.7873 12.0986 12.0993 12.1271 12.2943 12.4232 12.4572 12.6070 12.6886 12.7133 12.8999 12.9521 13.0426 13.4014 13.4888 13.6231 13.8033 14.1844 14.3399 14.9268 14.9852 15.0209 15.1456 15.4362 15.4405 16.2111 16.2276 16.3904 16.4683 16.7744 16.8063 16.8993 16.9372 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774-0.8979 ( 6880 PWs) bands (ev): -71.0641 -71.0641 -71.0549 -71.0549 -71.0549 -71.0549 -39.4935 -39.4935 -39.4918 -39.4918 -39.4630 -39.4630 -27.4711 -27.4711 -27.4195 -27.4195 -27.3082 -27.3082 -27.3020 -27.3020 -27.2906 -27.2906 -27.2624 -27.2624 4.5771 4.5771 5.1158 5.1158 5.1997 5.1997 7.3743 7.3743 9.2138 9.2138 9.4359 9.4359 10.0569 10.0569 10.1518 10.1518 10.5181 10.5181 10.5955 10.5955 11.0183 11.0183 11.2627 11.2627 11.6726 11.6726 11.8384 11.8384 11.8917 11.8917 12.1314 12.1314 12.3041 12.3041 12.4939 12.4939 12.5483 12.5483 12.7514 12.7514 13.0308 13.0308 13.3404 13.3404 13.6603 13.6603 13.7882 13.7882 14.0841 14.0841 14.1490 14.1490 15.4948 15.4948 16.3702 16.3702 16.8766 16.8766 17.1828 17.1829 17.2271 17.2273 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 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 ( 6887 PWs) bands (ev): -71.0643 -71.0643 -71.0552 -71.0552 -71.0552 -71.0552 -39.4917 -39.4917 -39.4901 -39.4901 -39.4614 -39.4614 -27.4700 -27.4700 -27.4212 -27.4212 -27.3060 -27.3060 -27.2917 -27.2917 -27.2757 -27.2757 -27.2508 -27.2508 3.4597 3.4597 4.3936 4.3936 4.7878 4.7878 8.2545 8.2545 8.4003 8.4003 8.8269 8.8269 9.8284 9.8284 10.2103 10.2103 10.3383 10.3383 10.8380 10.8380 11.0773 11.0773 11.2275 11.2275 11.4999 11.4999 11.8723 11.8723 12.1810 12.1810 12.3520 12.3520 12.5659 12.5659 12.7804 12.7804 12.9449 12.9449 13.2282 13.2282 13.5389 13.5389 13.8929 13.8929 14.1894 14.1894 14.3215 14.3215 14.8435 14.8435 15.1257 15.1257 15.2632 15.2632 15.5813 15.5813 15.7688 15.7688 16.3374 16.3374 16.9927 16.9927 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 0.0001 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 k = 0.2500 0.4330 0.2993 ( 6897 PWs) bands (ev): -71.0643 -71.0643 -71.0551 -71.0551 -71.0551 -71.0551 -39.4922 -39.4921 -39.4907 -39.4902 -39.4618 -39.4618 -27.4703 -27.4701 -27.4208 -27.4208 -27.3058 -27.3056 -27.2961 -27.2944 -27.2795 -27.2794 -27.2538 -27.2537 3.6810 3.6819 4.5629 4.5653 4.8854 4.8891 8.3517 8.3920 8.6319 8.6401 8.8382 8.8529 9.6452 9.7100 10.3599 10.3671 10.4838 10.4914 10.8107 10.8741 10.9923 10.9965 11.0807 11.2317 11.3148 11.3742 11.6843 11.7809 11.9308 11.9994 12.1009 12.1830 12.2463 12.3042 12.6394 12.6898 12.7164 12.7475 13.0134 13.1422 13.2781 13.3634 13.6966 13.7186 13.8931 14.0757 14.6917 14.7386 15.1339 15.1733 15.2920 15.3049 15.5420 15.5437 15.6680 15.6991 15.9572 16.0382 16.2505 16.3746 16.7238 16.7601 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 0.8770 0.1854 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 0.5986 ( 6876 PWs) bands (ev): -71.0641 -71.0641 -71.0550 -71.0550 -71.0550 -71.0550 -39.4931 -39.4930 -39.4916 -39.4911 -39.4626 -39.4626 -27.4708 -27.4706 -27.4199 -27.4199 -27.3067 -27.3056 -27.3014 -27.3006 -27.2870 -27.2869 -27.2595 -27.2595 4.2168 4.2176 4.9403 4.9413 5.0777 5.0825 7.7951 7.8079 9.1476 9.1540 9.2240 9.2316 9.9772 10.0218 10.1825 10.2215 10.4099 10.4670 10.7590 10.7666 10.7975 10.8518 11.1830 11.2727 11.4805 11.4874 11.6355 11.8012 11.8586 11.9123 12.0152 12.0649 12.1438 12.2329 12.3091 12.3362 12.4716 12.5097 12.7375 12.8675 13.0767 13.1236 13.4400 13.4627 13.5987 13.7713 14.3187 14.3572 14.9144 14.9477 15.0110 15.0943 15.4711 15.4797 16.2205 16.2561 16.4399 16.5057 16.5545 16.6286 16.9726 16.9970 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 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 0.4330-0.8979 ( 6864 PWs) bands (ev): -71.0641 -71.0641 -71.0549 -71.0549 -71.0549 -71.0549 -39.4935 -39.4935 -39.4918 -39.4918 -39.4629 -39.4629 -27.4710 -27.4710 -27.4194 -27.4194 -27.3082 -27.3082 -27.3020 -27.3020 -27.2906 -27.2906 -27.2624 -27.2624 4.5769 4.5769 5.1403 5.1403 5.1735 5.1735 7.3803 7.3803 9.1883 9.1883 9.4706 9.4706 10.1085 10.1085 10.1989 10.1989 10.3354 10.3354 10.6575 10.6575 11.0003 11.0003 11.1339 11.1339 11.7717 11.7717 11.8680 11.8680 12.0298 12.0298 12.1963 12.1963 12.2742 12.2742 12.4226 12.4226 12.5126 12.5126 12.6832 12.6832 13.0496 13.0496 13.3262 13.3262 13.6781 13.6781 13.8460 13.8460 14.0671 14.0671 14.1325 14.1325 15.4412 15.4412 16.4828 16.4828 16.8239 16.8239 17.0451 17.0451 17.2570 17.2571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.7184 ev ! total energy = -664.58613138 Ry Harris-Foulkes estimate = -664.58613138 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -255.05081177 Ry hartree contribution = 162.33541340 Ry xc contribution = -154.75715846 Ry ewald contribution = -417.11341926 Ry smearing contrib. (-TS) = -0.00015529 Ry convergence has been achieved in 12 iterations Writing output data file ZrGeOs.save init_run : 10.89s CPU 20.94s WALL ( 1 calls) electrons : 146.44s CPU 150.33s WALL ( 1 calls) Called by init_run: wfcinit : 4.40s CPU 5.42s WALL ( 1 calls) potinit : 0.57s CPU 1.53s WALL ( 1 calls) Called by electrons: c_bands : 127.35s CPU 129.41s WALL ( 13 calls) sum_band : 15.48s CPU 15.76s WALL ( 13 calls) v_of_rho : 0.31s CPU 0.74s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.29s CPU 0.47s WALL ( 13 calls) newd : 2.94s CPU 3.17s WALL ( 13 calls) mix_rho : 0.44s CPU 1.28s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.29s WALL ( 432 calls) cegterg : 123.63s CPU 125.57s WALL ( 208 calls) Called by sum_band: sum_band:bec : 1.19s CPU 1.25s WALL ( 208 calls) addusdens : 0.93s CPU 0.96s WALL ( 13 calls) Called by *egterg: h_psi : 62.14s CPU 63.50s WALL ( 907 calls) s_psi : 6.34s CPU 6.34s WALL ( 907 calls) g_psi : 0.14s CPU 0.12s WALL ( 683 calls) cdiaghg : 36.44s CPU 36.34s WALL ( 875 calls) cegterg:over : 9.84s CPU 9.69s WALL ( 683 calls) cegterg:upda : 2.62s CPU 2.79s WALL ( 683 calls) cegterg:last : 1.35s CPU 1.41s WALL ( 208 calls) Called by h_psi: h_psi:vloc : 47.88s CPU 48.43s WALL ( 907 calls) h_psi:vnl : 14.12s CPU 14.89s WALL ( 907 calls) add_vuspsi : 5.43s CPU 5.76s WALL ( 907 calls) General routines calbec : 11.91s CPU 12.28s WALL ( 1115 calls) fft : 0.94s CPU 1.82s WALL ( 397 calls) ffts : 0.07s CPU 0.10s WALL ( 104 calls) fftw : 54.20s CPU 54.91s WALL ( 224236 calls) interpolate : 0.28s CPU 0.33s WALL ( 104 calls) Parallel routines fft_scatter : 36.28s CPU 34.94s WALL ( 224737 calls) PWSCF : 2m45.55s CPU 3m22.53s WALL This run was terminated on: 16:29:54 17Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=