Program PWSCF v.5.1.1 starts on 30Jul2015 at 17:29: 2 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 Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 19 13 4 493 275 44 Max 20 14 5 500 288 48 Sum 931 649 199 23769 13495 2219 bravais-lattice index = 14 lattice parameter (alat) = 7.1254 a.u. unit-cell volume = 320.7684 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 268.0000 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)= 7.125401 celldm(2)= 1.000000 celldm(3)= 1.023842 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.023842 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.976713 ) PseudoPot. # 1 for Zr read from file: /home/autes/Pseudo/Zr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8b6e13b1b49db219b5566974d4b37ab4 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 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 Te read from file: /home/autes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 12.00 91.22400 Zr( 1.00) Te 6.00 127.60000 Te( 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= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022321 k( 2) = ( 0.0000000 0.0000000 0.1395304), wk = 0.0044643 k( 3) = ( 0.0000000 0.0000000 0.2790608), wk = 0.0044643 k( 4) = ( 0.0000000 0.0000000 0.4185912), wk = 0.0044643 k( 5) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0133929 k( 6) = ( 0.0000000 0.1443376 0.1395304), wk = 0.0267857 k( 7) = ( 0.0000000 0.1443376 0.2790608), wk = 0.0267857 k( 8) = ( 0.0000000 0.1443376 0.4185912), wk = 0.0267857 k( 9) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0133929 k( 10) = ( 0.0000000 0.2886751 0.1395304), wk = 0.0267857 k( 11) = ( 0.0000000 0.2886751 0.2790608), wk = 0.0267857 k( 12) = ( 0.0000000 0.2886751 0.4185912), wk = 0.0267857 k( 13) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0133929 k( 14) = ( 0.0000000 0.4330127 0.1395304), wk = 0.0267857 k( 15) = ( 0.0000000 0.4330127 0.2790608), wk = 0.0267857 k( 16) = ( 0.0000000 0.4330127 0.4185912), wk = 0.0267857 k( 17) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0066964 k( 18) = ( 0.0000000 -0.5773503 0.1395304), wk = 0.0133929 k( 19) = ( 0.0000000 -0.5773503 0.2790608), wk = 0.0133929 k( 20) = ( 0.0000000 -0.5773503 0.4185912), wk = 0.0133929 k( 21) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0133929 k( 22) = ( 0.1250000 0.2165064 0.1395304), wk = 0.0267857 k( 23) = ( 0.1250000 0.2165064 0.2790608), wk = 0.0267857 k( 24) = ( 0.1250000 0.2165064 0.4185912), wk = 0.0267857 k( 25) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0267857 k( 26) = ( 0.1250000 0.3608439 0.1395304), wk = 0.0535714 k( 27) = ( 0.1250000 0.3608439 0.2790608), wk = 0.0535714 k( 28) = ( 0.1250000 0.3608439 0.4185912), wk = 0.0535714 k( 29) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0267857 k( 30) = ( 0.1250000 0.5051815 0.1395304), wk = 0.0535714 k( 31) = ( 0.1250000 0.5051815 0.2790608), wk = 0.0535714 k( 32) = ( 0.1250000 0.5051815 0.4185912), wk = 0.0535714 k( 33) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0133929 k( 34) = ( 0.2500000 0.4330127 0.1395304), wk = 0.0267857 k( 35) = ( 0.2500000 0.4330127 0.2790608), wk = 0.0267857 k( 36) = ( 0.2500000 0.4330127 0.4185912), wk = 0.0267857 k( 37) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0133929 k( 38) = ( 0.2500000 0.5773503 0.1395304), wk = 0.0267857 k( 39) = ( 0.2500000 0.5773503 0.2790608), wk = 0.0267857 k( 40) = ( 0.2500000 0.5773503 0.4185912), wk = 0.0267857 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022321 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0044643 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0044643 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0044643 k( 5) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0133929 k( 6) = ( 0.0000000 0.1250000 0.1428571), wk = 0.0267857 k( 7) = ( 0.0000000 0.1250000 0.2857143), wk = 0.0267857 k( 8) = ( 0.0000000 0.1250000 0.4285714), wk = 0.0267857 k( 9) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0133929 k( 10) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0267857 k( 11) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0267857 k( 12) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0267857 k( 13) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0133929 k( 14) = ( 0.0000000 0.3750000 0.1428571), wk = 0.0267857 k( 15) = ( 0.0000000 0.3750000 0.2857143), wk = 0.0267857 k( 16) = ( 0.0000000 0.3750000 0.4285714), wk = 0.0267857 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0066964 k( 18) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0133929 k( 19) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0133929 k( 20) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0133929 k( 21) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0133929 k( 22) = ( 0.1250000 0.1250000 0.1428571), wk = 0.0267857 k( 23) = ( 0.1250000 0.1250000 0.2857143), wk = 0.0267857 k( 24) = ( 0.1250000 0.1250000 0.4285714), wk = 0.0267857 k( 25) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0267857 k( 26) = ( 0.1250000 0.2500000 0.1428571), wk = 0.0535714 k( 27) = ( 0.1250000 0.2500000 0.2857143), wk = 0.0535714 k( 28) = ( 0.1250000 0.2500000 0.4285714), wk = 0.0535714 k( 29) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0267857 k( 30) = ( 0.1250000 0.3750000 0.1428571), wk = 0.0535714 k( 31) = ( 0.1250000 0.3750000 0.2857143), wk = 0.0535714 k( 32) = ( 0.1250000 0.3750000 0.4285714), wk = 0.0535714 k( 33) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0133929 k( 34) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0267857 k( 35) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0267857 k( 36) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0267857 k( 37) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0133929 k( 38) = ( 0.2500000 0.3750000 0.1428571), wk = 0.0267857 k( 39) = ( 0.2500000 0.3750000 0.2857143), wk = 0.0267857 k( 40) = ( 0.2500000 0.3750000 0.4285714), wk = 0.0267857 Dense grid: 23769 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 13495 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 76, 26) NL pseudopotentials 0.04 Mb ( 38, 68) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 495) G-vector shells 0.00 Mb ( 257) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 76, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.20 Mb ( 1600, 8) Initial potential from superposition of free atoms starting charge 17.99762, renormalised to 18.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 52.2 secs per-process dynamical memory: 27.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.61E-05, avg # of iterations = 3.8 total cpu time spent up to now is 61.2 secs total energy = -128.09079119 Ry Harris-Foulkes estimate = -128.09481453 Ry estimated scf accuracy < 0.01723657 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.58E-05, avg # of iterations = 1.0 total cpu time spent up to now is 63.4 secs total energy = -128.08918605 Ry Harris-Foulkes estimate = -128.09124917 Ry estimated scf accuracy < 0.00630538 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.50E-05, avg # of iterations = 2.1 total cpu time spent up to now is 65.6 secs total energy = -128.09002469 Ry Harris-Foulkes estimate = -128.09006932 Ry estimated scf accuracy < 0.00039969 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-06, avg # of iterations = 2.7 total cpu time spent up to now is 67.8 secs total energy = -128.09007894 Ry Harris-Foulkes estimate = -128.09006423 Ry estimated scf accuracy < 0.00009131 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.07E-07, avg # of iterations = 1.3 total cpu time spent up to now is 69.6 secs total energy = -128.09008059 Ry Harris-Foulkes estimate = -128.09008300 Ry estimated scf accuracy < 0.00000850 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.72E-08, avg # of iterations = 2.9 total cpu time spent up to now is 72.1 secs total energy = -128.09008222 Ry Harris-Foulkes estimate = -128.09008250 Ry estimated scf accuracy < 0.00000082 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.57E-09, avg # of iterations = 2.6 total cpu time spent up to now is 74.6 secs total energy = -128.09008225 Ry Harris-Foulkes estimate = -128.09008248 Ry estimated scf accuracy < 0.00000040 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-09, avg # of iterations = 2.6 total cpu time spent up to now is 76.8 secs total energy = -128.09008236 Ry Harris-Foulkes estimate = -128.09008238 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.29E-10, avg # of iterations = 2.3 total cpu time spent up to now is 79.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1689 PWs) bands (ev): -36.9667 -36.9667 -16.1930 -16.1930 -14.4905 -14.4905 -14.3629 -14.3629 -1.0669 -1.0669 9.6048 9.6048 10.2189 10.2189 10.2555 10.2555 10.3873 10.3873 13.7640 13.7640 13.8257 13.8257 15.2560 15.2560 15.2815 15.5321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1395 ( 1702 PWs) bands (ev): -36.9658 -36.9658 -16.2001 -16.2001 -14.5072 -14.5072 -14.3608 -14.3606 -0.8862 -0.8862 8.4815 8.4815 9.9660 9.9660 10.3183 10.3365 11.5365 11.5365 13.2358 13.2358 13.2497 13.3074 15.5278 15.5278 15.8336 15.8336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2791 ( 1720 PWs) bands (ev): -36.9636 -36.9636 -16.2167 -16.2167 -14.5434 -14.5434 -14.3558 -14.3556 -0.4267 -0.4267 6.8589 6.8589 10.1574 10.1574 10.5593 10.5922 12.5999 12.6204 12.6204 12.6688 12.7366 12.7366 15.2699 15.2699 15.5435 15.6074 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 0.0673 0.0157 0.0157 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4186 ( 1702 PWs) bands (ev): -36.9616 -36.9616 -16.2305 -16.2305 -14.5713 -14.5713 -14.3517 -14.3516 0.0244 0.0244 5.7754 5.7754 10.2960 10.2960 10.7377 10.7572 12.4165 12.4542 12.5045 12.5045 13.7777 13.7777 14.6169 14.6169 14.9000 14.9260 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 0.9997 0.9876 0.9876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 1689 PWs) bands (ev): -36.9648 -36.9648 -16.2003 -16.2003 -14.4948 -14.4948 -14.3812 -14.3812 -0.8892 -0.8892 9.0785 9.0785 9.8521 9.8521 10.2703 10.2703 10.5358 10.5358 13.7200 13.7200 14.1980 14.1980 14.5027 14.5027 15.1622 15.1622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1395 ( 1684 PWs) bands (ev): -36.9638 -36.9638 -16.2070 -16.2069 -14.5110 -14.5108 -14.3787 -14.3785 -0.7230 -0.7219 8.4653 8.5261 9.3247 9.3794 10.1832 10.1971 11.4311 11.4464 13.2069 13.2306 13.6091 13.6623 15.0303 15.0648 15.6222 15.6651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2791 ( 1687 PWs) bands (ev): -36.9615 -36.9615 -16.2225 -16.2223 -14.5462 -14.5459 -14.3729 -14.3727 -0.3032 -0.3015 6.9789 7.0020 9.5726 9.5936 10.2598 10.2827 12.0764 12.1050 12.7384 12.7630 13.3206 13.3440 15.1100 15.1397 15.7179 15.7548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4186 ( 1710 PWs) bands (ev): -36.9598 -36.9598 -16.2353 -16.2352 -14.5731 -14.5730 -14.3682 -14.3681 0.1015 0.1025 5.9779 5.9850 9.7831 9.7907 10.3070 10.3203 12.1284 12.1491 12.6962 12.7072 13.9326 13.9337 14.5552 14.5662 15.2863 15.2973 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 1683 PWs) bands (ev): -36.9602 -36.9602 -16.2185 -16.2185 -14.5097 -14.5097 -14.4190 -14.4190 -0.4114 -0.4114 7.7432 7.7432 9.4276 9.4276 10.2954 10.2954 10.8474 10.8474 13.5547 13.5547 13.8104 13.8104 14.8436 14.8436 15.0829 15.0829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1395 ( 1683 PWs) bands (ev): -36.9592 -36.9592 -16.2242 -16.2238 -14.5239 -14.5231 -14.4169 -14.4165 -0.2865 -0.2820 7.7147 7.8945 8.6068 8.7932 10.1253 10.1420 11.2485 11.2595 13.3080 13.3318 14.0202 14.0900 14.7321 14.7621 15.4266 15.4581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2791 ( 1688 PWs) bands (ev): -36.9570 -36.9570 -16.2370 -16.2365 -14.5550 -14.5540 -14.4109 -14.4104 0.0227 0.0294 7.1488 7.3180 8.2810 8.4611 9.8409 9.8618 11.6334 11.6553 13.2306 13.2502 13.7212 13.7308 15.1804 15.1816 16.1212 16.1538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.4186 ( 1694 PWs) bands (ev): -36.9552 -36.9552 -16.2476 -16.2474 -14.5791 -14.5786 -14.4054 -14.4051 0.3064 0.3100 6.4684 6.5096 8.5779 8.6268 9.6382 9.6498 11.6544 11.6688 13.3667 13.3746 14.0636 14.1003 14.7262 14.7570 16.2937 16.3054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1682 PWs) bands (ev): -36.9556 -36.9556 -16.2376 -16.2376 -14.5345 -14.5345 -14.4447 -14.4447 0.1721 0.1721 6.5062 6.5062 9.1017 9.1017 10.3423 10.3423 10.7919 10.7919 13.3996 13.3996 14.2758 14.2758 14.8835 14.8835 15.6661 15.6661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1395 ( 1692 PWs) bands (ev): -36.9547 -36.9547 -16.2422 -16.2416 -14.5446 -14.5433 -14.4453 -14.4446 0.2394 0.2492 6.5546 6.6710 8.5926 8.7176 10.0164 10.0351 11.1035 11.1172 13.6526 13.6804 14.2718 14.2881 14.9943 15.0527 15.2035 15.2268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.2791 ( 1684 PWs) bands (ev): -36.9524 -36.9524 -16.2525 -16.2517 -14.5686 -14.5669 -14.4421 -14.4413 0.4043 0.4176 6.7098 6.9829 7.8048 8.0957 9.4870 9.5115 11.5111 11.5320 13.7776 13.8090 14.0594 14.0854 15.4068 15.4717 16.0639 16.0986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.4186 ( 1686 PWs) bands (ev): -36.9506 -36.9506 -16.2609 -16.2605 -14.5884 -14.5876 -14.4372 -14.4368 0.5467 0.5531 6.8278 7.0332 7.5102 7.7280 9.1620 9.1757 11.5685 11.5789 14.1805 14.2429 14.3085 14.3188 15.1202 15.1971 16.9820 17.0133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 1686 PWs) bands (ev): -36.9538 -36.9538 -16.2457 -16.2457 -14.5479 -14.5479 -14.4518 -14.4518 0.4656 0.4656 5.9809 5.9809 8.9846 8.9846 10.3511 10.3511 10.6676 10.6676 13.3383 13.3383 14.9614 14.9614 15.1671 15.1671 15.8352 15.8353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1395 ( 1692 PWs) bands (ev): -36.9528 -36.9528 -16.2499 -16.2492 -14.5559 -14.5544 -14.4536 -14.4529 0.4996 0.5128 6.0581 6.1646 8.5724 8.6845 9.9574 9.9766 11.0267 11.0422 13.8792 13.9157 14.3800 14.3935 15.0689 15.0948 15.6247 15.6331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2791 ( 1692 PWs) bands (ev): -36.9506 -36.9506 -16.2592 -16.2582 -14.5761 -14.5742 -14.4526 -14.4516 0.5866 0.6036 6.3442 6.5611 7.8928 8.1270 9.3534 9.3800 11.5727 11.5945 13.7164 13.7471 14.6539 14.6991 15.6482 15.6708 15.7726 15.7895 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4186 ( 1698 PWs) bands (ev): -36.9488 -36.9488 -16.2666 -16.2662 -14.5936 -14.5927 -14.4484 -14.4480 0.6603 0.6681 6.7535 7.0539 7.2768 7.5903 8.9939 9.0090 11.7180 11.7271 14.2288 14.2911 14.8863 14.8999 15.3264 15.4327 16.3068 16.3239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1679 PWs) bands (ev): -36.9615 -36.9615 -16.2142 -16.2118 -14.5046 -14.5027 -14.4125 -14.4072 -0.5625 -0.5583 8.1814 8.1963 9.5216 9.5253 10.0864 10.0933 10.8913 10.9000 13.5139 13.5317 13.8713 13.9323 14.7967 14.8676 14.9436 15.0162 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1395 ( 1691 PWs) bands (ev): -36.9606 -36.9606 -16.2200 -16.2177 -14.5195 -14.5175 -14.4097 -14.4046 -0.4230 -0.4180 8.2009 8.2565 8.6853 8.7220 9.9313 10.0114 11.4123 11.5113 13.0328 13.0781 14.1970 14.2577 14.6257 14.6853 15.4839 15.5239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.2791 ( 1696 PWs) bands (ev): -36.9584 -36.9584 -16.2335 -16.2314 -14.5522 -14.5501 -14.4031 -14.3983 -0.0778 -0.0725 7.1681 7.2324 8.6855 8.7458 9.7860 9.8765 11.8282 11.9047 12.8553 12.9101 13.8890 13.9151 14.9354 14.9513 16.0723 16.1251 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.4186 ( 1702 PWs) bands (ev): -36.9566 -36.9566 -16.2448 -16.2428 -14.5775 -14.5755 -14.3976 -14.3930 0.2435 0.2462 6.3324 6.3529 8.9013 9.0543 9.6439 9.8285 11.7598 11.7832 13.1368 13.1558 14.1636 14.1799 14.5274 14.5709 16.0183 16.0750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 1691 PWs) bands (ev): -36.9571 -36.9571 -16.2346 -16.2287 -14.5223 -14.5205 -14.4488 -14.4388 -0.0254 -0.0128 7.0385 7.0822 9.1520 9.1726 9.6676 9.6786 11.3919 11.4090 13.2004 13.2204 13.5914 13.6669 14.9936 15.0237 15.8260 15.8612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1395 ( 1682 PWs) bands (ev): -36.9560 -36.9560 -16.2392 -16.2335 -14.5343 -14.5314 -14.4477 -14.4371 0.0658 0.0787 7.1288 7.2253 8.5050 8.6932 9.4502 9.6388 11.5630 11.6444 13.0419 13.1030 14.2949 14.3741 14.9435 15.0117 15.4371 15.5230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2791 ( 1687 PWs) bands (ev): -36.9537 -36.9537 -16.2499 -16.2447 -14.5623 -14.5582 -14.4422 -14.4314 0.2827 0.2943 7.1378 7.4372 7.6995 8.0110 9.2052 9.3526 11.6663 11.7130 13.4447 13.5028 14.3067 14.3300 15.0607 15.0969 16.1761 16.2034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.4186 ( 1693 PWs) bands (ev): -36.9520 -36.9520 -16.2590 -16.2541 -14.5846 -14.5803 -14.4364 -14.4259 0.4732 0.4782 6.8081 6.8849 7.8411 8.0080 9.0450 9.2675 11.5461 11.5629 13.9546 13.9799 14.3691 14.4182 14.8505 14.9006 16.8208 16.8830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 1687 PWs) bands (ev): -36.9538 -36.9538 -16.2494 -16.2409 -14.5404 -14.5386 -14.4661 -14.4562 0.4391 0.4612 6.2123 6.2767 8.9181 8.9613 9.3503 9.3687 11.5886 11.6429 12.9829 13.0031 14.1280 14.1369 15.0603 15.0914 16.3796 16.4046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1395 ( 1688 PWs) bands (ev): -36.9528 -36.9528 -16.2531 -16.2450 -14.5481 -14.5466 -14.4678 -14.4561 0.4824 0.5039 6.3275 6.4332 8.5068 8.6485 9.1613 9.2888 11.5513 11.5891 13.5090 13.5514 14.4507 14.4864 14.8894 14.9143 15.7687 15.8263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.2791 ( 1697 PWs) bands (ev): -36.9506 -36.9506 -16.2620 -16.2545 -14.5710 -14.5669 -14.4659 -14.4523 0.5810 0.5980 6.5807 6.7983 7.8303 8.0761 8.8612 8.9726 11.7014 11.7259 14.0918 14.1443 14.5654 14.5871 15.1491 15.1986 16.0142 16.0728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.4186 ( 1691 PWs) bands (ev): -36.9487 -36.9487 -16.2695 -16.2625 -14.5906 -14.5856 -14.4610 -14.4472 0.6635 0.6702 6.8325 7.1660 7.2586 7.5676 8.7317 8.9430 11.7233 11.7372 14.4220 14.4802 14.9050 14.9360 15.2031 15.2653 16.2538 16.2625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 1690 PWs) bands (ev): -36.9538 -36.9538 -16.2506 -16.2386 -14.5284 -14.5282 -14.4815 -14.4652 0.4195 0.4504 6.5516 6.6826 8.3852 8.5101 9.1564 9.1927 12.2818 12.3243 12.7063 12.7289 13.3187 13.3698 15.0204 15.0699 16.9219 16.9627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1395 ( 1690 PWs) bands (ev): -36.9528 -36.9528 -16.2543 -16.2428 -14.5392 -14.5355 -14.4826 -14.4633 0.4667 0.4938 6.7365 6.8305 8.1156 8.3856 8.6828 8.9887 12.0300 12.0868 13.0266 13.0811 14.1386 14.2184 15.0086 15.0555 16.2346 16.2807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2791 ( 1683 PWs) bands (ev): -36.9505 -36.9505 -16.2631 -16.2525 -14.5654 -14.5581 -14.4777 -14.4565 0.5754 0.5924 7.0209 7.1348 7.6569 7.8379 8.3790 8.6462 11.8570 11.8845 13.9513 14.0368 14.8459 14.8775 15.0001 15.0708 16.0886 16.1211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.4186 ( 1686 PWs) bands (ev): -36.9487 -36.9487 -16.2705 -16.2607 -14.5866 -14.5784 -14.4708 -14.4501 0.6668 0.6721 6.9406 7.1929 7.4082 7.4543 8.5044 8.8315 11.7339 11.7527 14.6051 14.6375 14.9190 14.9295 15.1362 15.1525 16.1844 16.2082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 1686 PWs) bands (ev): -36.9525 -36.9524 -16.2572 -16.2427 -14.5299 -14.5273 -14.4967 -14.4794 0.6276 0.6691 6.3894 6.5964 7.8755 8.0697 9.0933 9.1287 12.4786 12.5134 12.6725 12.7468 13.7575 13.7604 14.2365 14.2701 17.4639 17.5139 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 0.9981 0.9766 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1395 ( 1695 PWs) bands (ev): -36.9515 -36.9515 -16.2606 -16.2466 -14.5385 -14.5342 -14.5000 -14.4767 0.6523 0.6874 6.5963 6.7573 7.8067 7.9380 8.6903 8.7596 12.0824 12.0951 13.5659 13.5901 14.0850 14.1313 14.4489 14.4794 16.8158 16.8464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.2791 ( 1690 PWs) bands (ev): -36.9492 -36.9492 -16.2685 -16.2557 -14.5650 -14.5555 -14.4949 -14.4687 0.7095 0.7288 6.8294 7.0332 7.7244 7.9198 8.1230 8.1583 11.9952 12.0070 14.3521 14.4053 14.8003 14.8264 15.0501 15.1285 16.1799 16.2277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.4186 ( 1682 PWs) bands (ev): -36.9474 -36.9473 -16.2753 -16.2634 -14.5861 -14.5758 -14.4869 -14.4614 0.7574 0.7621 6.7291 7.0986 7.3696 7.5574 8.3119 8.6532 12.0065 12.0209 14.7125 14.7428 15.0496 15.0938 15.4605 15.4985 15.8028 15.8249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.5641 ev ! total energy = -128.09008237 Ry Harris-Foulkes estimate = -128.09008237 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -21.54438567 Ry hartree contribution = 18.48922100 Ry xc contribution = -34.76982111 Ry ewald contribution = -90.26509239 Ry smearing contrib. (-TS) = -0.00000419 Ry convergence has been achieved in 9 iterations Writing output data file ZrTe.save init_run : 6.72s CPU 22.74s WALL ( 1 calls) electrons : 23.35s CPU 27.27s WALL ( 1 calls) Called by init_run: wfcinit : 1.45s CPU 2.02s WALL ( 1 calls) potinit : 0.35s CPU 2.22s WALL ( 1 calls) Called by electrons: c_bands : 18.58s CPU 19.66s WALL ( 10 calls) sum_band : 3.11s CPU 3.47s WALL ( 10 calls) v_of_rho : 0.09s CPU 1.19s WALL ( 10 calls) v_h : 0.01s CPU 0.04s WALL ( 10 calls) v_xc : 0.08s CPU 0.92s WALL ( 10 calls) newd : 1.10s CPU 1.38s WALL ( 10 calls) mix_rho : 0.46s CPU 1.40s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.08s WALL ( 840 calls) cegterg : 17.50s CPU 17.91s WALL ( 400 calls) Called by sum_band: sum_band:bec : 0.22s CPU 0.42s WALL ( 400 calls) addusdens : 0.27s CPU 0.35s WALL ( 10 calls) Called by *egterg: h_psi : 10.98s CPU 11.72s WALL ( 1404 calls) s_psi : 1.06s CPU 1.15s WALL ( 1404 calls) g_psi : 0.00s CPU 0.02s WALL ( 964 calls) cdiaghg : 3.57s CPU 3.53s WALL ( 1324 calls) cegterg:over : 1.26s CPU 1.04s WALL ( 964 calls) cegterg:upda : 0.02s CPU 0.13s WALL ( 964 calls) cegterg:last : 0.01s CPU 0.07s WALL ( 400 calls) Called by h_psi: h_psi:vloc : 8.50s CPU 9.03s WALL ( 1404 calls) h_psi:vnl : 2.47s CPU 2.68s WALL ( 1404 calls) add_vuspsi : 0.42s CPU 0.87s WALL ( 1404 calls) General routines calbec : 2.67s CPU 2.23s WALL ( 1804 calls) fft : 0.59s CPU 2.10s WALL ( 304 calls) ffts : 0.07s CPU 0.19s WALL ( 80 calls) fftw : 9.74s CPU 10.14s WALL ( 125924 calls) interpolate : 0.20s CPU 0.42s WALL ( 80 calls) Parallel routines fft_scatter : 8.30s CPU 8.87s WALL ( 126308 calls) PWSCF : 0m36.17s CPU 1m23.65s WALL This run was terminated on: 17:30:23 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=