Program PWSCF v.5.1.1 starts on 25Aug2015 at 22: 9:43 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 42 25 7 1242 584 93 Max 43 26 8 1245 602 98 Sum 2017 1237 361 59679 28571 4573 bravais-lattice index = 14 lattice parameter (alat) = 8.7083 a.u. unit-cell volume = 466.9600 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 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)= 8.708263 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 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 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 atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 1.00) Mg 10.00 24.30500 Mg( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 59679 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 28571 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 158, 24) NL pseudopotentials 0.06 Mb ( 79, 48) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1243) G-vector shells 0.00 Mb ( 398) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 158, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 15.99886, renormalised to 16.00000 Starting wfc are 18 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 63.1 secs per-process dynamical memory: 33.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.06E-04, avg # of iterations = 1.8 total cpu time spent up to now is 75.0 secs total energy = -155.38959786 Ry Harris-Foulkes estimate = -155.40292921 Ry estimated scf accuracy < 0.05006720 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-04, avg # of iterations = 1.0 total cpu time spent up to now is 78.2 secs total energy = -155.38900703 Ry Harris-Foulkes estimate = -155.39207924 Ry estimated scf accuracy < 0.01331596 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.32E-05, avg # of iterations = 2.9 total cpu time spent up to now is 81.7 secs total energy = -155.39123195 Ry Harris-Foulkes estimate = -155.39114954 Ry estimated scf accuracy < 0.00154673 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.67E-06, avg # of iterations = 3.3 total cpu time spent up to now is 85.3 secs total energy = -155.39138255 Ry Harris-Foulkes estimate = -155.39149037 Ry estimated scf accuracy < 0.00021877 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 2.8 total cpu time spent up to now is 88.6 secs total energy = -155.39141889 Ry Harris-Foulkes estimate = -155.39142026 Ry estimated scf accuracy < 0.00000762 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.76E-08, avg # of iterations = 3.3 total cpu time spent up to now is 92.4 secs total energy = -155.39142242 Ry Harris-Foulkes estimate = -155.39142251 Ry estimated scf accuracy < 0.00000175 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 2.7 total cpu time spent up to now is 95.6 secs total energy = -155.39142312 Ry Harris-Foulkes estimate = -155.39142324 Ry estimated scf accuracy < 0.00000056 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.50E-09, avg # of iterations = 2.0 total cpu time spent up to now is 98.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3527 PWs) bands (ev): -72.4858 -72.4858 -39.4270 -39.4270 -39.1389 -39.1389 -39.1389 -39.1389 -7.4434 -7.4434 2.0686 2.0686 2.9064 2.9064 2.9064 2.9064 4.9471 4.9471 8.0645 8.0645 8.0653 8.0653 8.0653 8.0653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 3605 PWs) bands (ev): -72.4859 -72.4859 -39.4272 -39.4272 -39.1391 -39.1391 -39.1390 -39.1390 -7.3514 -7.3514 1.5451 1.5451 2.4098 2.4098 2.8133 2.8134 5.7080 5.7080 8.0206 8.0206 8.2694 8.2694 8.2694 8.2787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 3590 PWs) bands (ev): -72.4858 -72.4858 -39.4272 -39.4272 -39.1392 -39.1392 -39.1391 -39.1390 -7.1252 -7.1252 0.3669 0.3669 2.1366 2.1366 2.6280 2.6282 5.9835 5.9835 8.3663 8.3663 8.3691 8.3794 8.9843 8.9843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 3585 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4273 -39.1393 -39.1393 -39.1391 -39.1391 -6.9188 -6.9188 -0.4114 -0.4114 2.0014 2.0014 2.4979 2.4980 5.8171 5.8171 8.1720 8.1750 8.1786 8.1786 9.8895 9.8895 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 3605 PWs) bands (ev): -72.4859 -72.4859 -39.4272 -39.4272 -39.1391 -39.1391 -39.1390 -39.1390 -7.3514 -7.3514 1.5451 1.5451 2.4098 2.4098 2.8133 2.8134 5.7080 5.7080 8.0206 8.0206 8.2694 8.2694 8.2694 8.2786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 3607 PWs) bands (ev): -72.4859 -72.4859 -39.4272 -39.4272 -39.1391 -39.1391 -39.1390 -39.1390 -7.3207 -7.3207 1.5164 1.5164 2.2657 2.2657 2.6137 2.6137 6.0698 6.0698 7.4012 7.4012 8.6160 8.6160 8.6732 8.6732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 3590 PWs) bands (ev): -72.4858 -72.4858 -39.4272 -39.4272 -39.1392 -39.1391 -39.1391 -39.1391 -7.1381 -7.1381 0.6352 0.6947 1.8942 1.9944 2.3783 2.3795 6.5383 6.5842 7.3935 7.4481 8.5765 8.6033 9.0246 9.0270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 3572 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4272 -39.1393 -39.1392 -39.1391 -39.1391 -6.9191 -6.9189 -0.1883 -0.1254 1.6328 1.7701 2.1771 2.1990 6.3992 6.4411 7.7694 7.8100 8.8128 8.8174 9.0743 9.1156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 3585 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4273 -39.1393 -39.1393 -39.1391 -39.1391 -6.8448 -6.8445 -0.4240 -0.3564 1.4762 1.6256 2.1924 2.2205 6.3931 6.4448 7.7685 7.7694 8.5799 8.5809 10.0472 10.1585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 3573 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4272 -39.1392 -39.1392 -39.1391 -39.1391 -6.9883 -6.9882 0.0401 0.1241 1.5323 1.6960 2.3853 2.4135 6.5579 6.6328 7.9996 8.0482 8.5584 8.5692 8.9733 9.0613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 3585 PWs) bands (ev): -72.4858 -72.4858 -39.4272 -39.4272 -39.1391 -39.1391 -39.1390 -39.1390 -7.2137 -7.2137 0.8873 0.9750 1.9097 2.0644 2.6205 2.6465 6.3863 6.4647 7.8016 7.8195 8.4133 8.4267 8.6631 8.6716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 3590 PWs) bands (ev): -72.4858 -72.4858 -39.4272 -39.4272 -39.1392 -39.1392 -39.1391 -39.1390 -7.1252 -7.1252 0.3669 0.3669 2.1366 2.1366 2.6280 2.6282 5.9835 5.9835 8.3663 8.3663 8.3691 8.3794 8.9843 8.9843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 3590 PWs) bands (ev): -72.4858 -72.4858 -39.4272 -39.4272 -39.1392 -39.1391 -39.1391 -39.1391 -7.1381 -7.1381 0.6352 0.6947 1.8942 1.9944 2.3783 2.3795 6.5383 6.5842 7.3935 7.4481 8.5765 8.6033 9.0245 9.0270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 3567 PWs) bands (ev): -72.4858 -72.4858 -39.4272 -39.4272 -39.1392 -39.1392 -39.1391 -39.1391 -7.0182 -7.0182 0.4340 0.4340 1.6808 1.6808 2.0900 2.0900 6.3670 6.3670 6.6712 6.6712 9.6329 9.6329 9.9994 9.9994 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 3553 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4272 -39.1392 -39.1392 -39.1391 -39.1391 -6.8421 -6.8419 -0.0754 0.0133 1.2789 1.4442 1.8277 1.8557 6.1604 6.1782 6.8994 7.0075 9.4800 9.4976 10.2391 10.2439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 3574 PWs) bands (ev): -72.4858 -72.4858 -39.4274 -39.4273 -39.1393 -39.1392 -39.1391 -39.1391 -6.7464 -6.7460 -0.2617 -0.0717 0.7359 1.0206 1.8358 1.8686 6.2716 6.2819 8.0245 8.2000 9.4571 9.4828 9.8633 9.8661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 3575 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4273 -39.1393 -39.1392 -39.1391 -39.1391 -6.8169 -6.8166 -0.1416 0.0905 0.6970 1.0205 2.0814 2.1108 6.6891 6.7009 8.4418 8.5619 9.0499 9.0810 9.3658 9.3686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 3573 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4272 -39.1392 -39.1392 -39.1391 -39.1391 -6.9883 -6.9882 0.0401 0.1241 1.5323 1.6960 2.3853 2.4135 6.5579 6.6328 7.9996 8.0482 8.5584 8.5692 8.9733 9.0613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 3585 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4273 -39.1393 -39.1393 -39.1391 -39.1391 -6.9188 -6.9188 -0.4114 -0.4114 2.0014 2.0014 2.4979 2.4980 5.8171 5.8171 8.1720 8.1750 8.1786 8.1786 9.8895 9.8895 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3572 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4272 -39.1393 -39.1392 -39.1391 -39.1391 -6.9191 -6.9189 -0.1883 -0.1254 1.6328 1.7701 2.1771 2.1990 6.3992 6.4411 7.7694 7.8100 8.8128 8.8174 9.0743 9.1156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 3553 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4272 -39.1392 -39.1392 -39.1391 -39.1391 -6.8421 -6.8419 -0.0754 0.0133 1.2789 1.4442 1.8277 1.8557 6.1604 6.1782 6.8994 7.0075 9.4800 9.4976 10.2391 10.2439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 3567 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4273 -39.1393 -39.1393 -39.1391 -39.1391 -6.7406 -6.7406 -0.2742 -0.2742 1.3496 1.3496 1.7509 1.7509 5.6168 5.6168 6.2185 6.2185 11.3973 11.3973 11.7828 11.7829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 3564 PWs) bands (ev): -72.4858 -72.4858 -39.4274 -39.4273 -39.1393 -39.1393 -39.1391 -39.1391 -6.6968 -6.6965 -0.3356 -0.2346 0.9975 1.1796 1.6338 1.6651 5.7853 5.8008 6.6710 6.7638 11.0810 11.1944 11.4658 11.4698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 3574 PWs) bands (ev): -72.4858 -72.4858 -39.4274 -39.4273 -39.1393 -39.1392 -39.1391 -39.1391 -6.7464 -6.7460 -0.2617 -0.0717 0.7359 1.0206 1.8358 1.8686 6.2716 6.2819 8.0245 8.2000 9.4571 9.4828 9.8633 9.8661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 3585 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4273 -39.1393 -39.1393 -39.1391 -39.1391 -6.8448 -6.8445 -0.4240 -0.3564 1.4762 1.6256 2.1924 2.2205 6.3931 6.4448 7.7685 7.7694 8.5799 8.5809 10.0472 10.1585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 3590 PWs) bands (ev): -72.4858 -72.4858 -39.4272 -39.4272 -39.1392 -39.1391 -39.1391 -39.1391 -7.1381 -7.1381 0.6352 0.6947 1.8942 1.9944 2.3783 2.3795 6.5383 6.5842 7.3935 7.4481 8.5765 8.6033 9.0245 9.0270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3585 PWs) bands (ev): -72.4858 -72.4858 -39.4272 -39.4272 -39.1391 -39.1391 -39.1390 -39.1390 -7.2137 -7.2137 0.8873 0.9750 1.9097 2.0644 2.6205 2.6465 6.3863 6.4647 7.8016 7.8195 8.4133 8.4267 8.6631 8.6716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 3556 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4272 -39.1392 -39.1391 -39.1391 -39.1390 -6.9560 -6.9558 0.1463 0.2663 1.3248 1.5412 2.0703 2.1614 7.0514 7.1333 7.1688 7.2895 8.2726 8.2876 9.7169 9.8354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 3569 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4273 -39.1393 -39.1392 -39.1391 -39.1391 -6.7952 -6.7948 -0.2311 -0.0741 0.9448 1.2070 1.8322 1.9224 6.9584 7.0745 7.5255 7.6034 8.7745 8.8818 9.8498 9.9496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 3572 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4272 -39.1393 -39.1392 -39.1391 -39.1391 -6.9191 -6.9189 -0.1883 -0.1254 1.6328 1.7701 2.1771 2.1990 6.3992 6.4411 7.7694 7.8100 8.8128 8.8174 9.0743 9.1156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 3573 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4272 -39.1392 -39.1392 -39.1391 -39.1391 -6.9883 -6.9882 0.0401 0.1241 1.5323 1.6960 2.3853 2.4135 6.5579 6.6328 7.9996 8.0482 8.5584 8.5692 8.9733 9.0613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 3556 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4272 -39.1392 -39.1391 -39.1391 -39.1390 -6.9560 -6.9558 0.1463 0.2663 1.3248 1.5412 2.0703 2.1614 7.0514 7.1333 7.1688 7.2895 8.2726 8.2876 9.7169 9.8354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 3553 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4272 -39.1392 -39.1392 -39.1391 -39.1391 -6.8421 -6.8419 -0.0754 0.0133 1.2789 1.4442 1.8277 1.8557 6.1604 6.1782 6.8994 7.0075 9.4800 9.4976 10.2391 10.2439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 3561 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4273 -39.1393 -39.1392 -39.1391 -39.1391 -6.7285 -6.7281 -0.2367 -0.0879 0.9477 1.2129 1.4870 1.5761 6.3926 6.4130 7.0261 7.1391 9.3704 9.4168 11.0402 11.1388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 3575 PWs) bands (ev): -72.4858 -72.4858 -39.4274 -39.4273 -39.1393 -39.1392 -39.1392 -39.1392 -6.7073 -6.7068 -0.1995 0.1145 0.5029 0.9285 1.4893 1.5718 6.7870 6.8613 8.0102 8.1954 9.0290 9.1212 9.4863 9.5202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 3569 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4273 -39.1393 -39.1392 -39.1391 -39.1391 -6.7952 -6.7948 -0.2311 -0.0741 0.9448 1.2070 1.8322 1.9224 6.9584 7.0745 7.5255 7.6034 8.7745 8.8818 9.8498 9.9496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 3585 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4273 -39.1393 -39.1393 -39.1391 -39.1391 -6.8448 -6.8445 -0.4240 -0.3564 1.4762 1.6256 2.1924 2.2205 6.3931 6.4448 7.7685 7.7694 8.5799 8.5809 10.0472 10.1585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 3569 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4273 -39.1393 -39.1392 -39.1391 -39.1391 -6.7952 -6.7948 -0.2311 -0.0741 0.9448 1.2070 1.8322 1.9224 6.9584 7.0745 7.5255 7.6034 8.7745 8.8818 9.8498 9.9496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 3561 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4273 -39.1393 -39.1392 -39.1391 -39.1391 -6.7285 -6.7281 -0.2367 -0.0879 0.9477 1.2129 1.4870 1.5761 6.3926 6.4130 7.0261 7.1391 9.3704 9.4168 11.0402 11.1388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 3564 PWs) bands (ev): -72.4858 -72.4858 -39.4274 -39.4273 -39.1393 -39.1393 -39.1391 -39.1391 -6.6968 -6.6965 -0.3356 -0.2346 0.9975 1.1796 1.6338 1.6651 5.7853 5.8008 6.6710 6.7638 11.0809 11.1943 11.4652 11.4687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 3574 PWs) bands (ev): -72.4858 -72.4858 -39.4274 -39.4273 -39.1393 -39.1392 -39.1391 -39.1391 -6.7464 -6.7460 -0.2617 -0.0717 0.7359 1.0206 1.8358 1.8686 6.2716 6.2819 8.0245 8.2000 9.4571 9.4828 9.8633 9.8661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 3569 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4273 -39.1393 -39.1392 -39.1391 -39.1391 -6.7952 -6.7948 -0.2311 -0.0741 0.9448 1.2070 1.8322 1.9224 6.9584 7.0745 7.5255 7.6034 8.7745 8.8818 9.8498 9.9496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 3575 PWs) bands (ev): -72.4858 -72.4858 -39.4273 -39.4273 -39.1393 -39.1392 -39.1391 -39.1391 -6.8169 -6.8166 -0.1416 0.0905 0.6970 1.0205 2.0814 2.1108 6.6891 6.7009 8.4418 8.5619 9.0499 9.0810 9.3658 9.3686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 3575 PWs) bands (ev): -72.4858 -72.4858 -39.4274 -39.4273 -39.1393 -39.1392 -39.1392 -39.1392 -6.7073 -6.7068 -0.1995 0.1145 0.5029 0.9285 1.4893 1.5718 6.7870 6.8613 8.0102 8.1954 9.0290 9.1212 9.4863 9.5202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.9048 ev ! total energy = -155.39142339 Ry Harris-Foulkes estimate = -155.39142323 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -124.99134043 Ry hartree contribution = 62.23515612 Ry xc contribution = -34.18997416 Ry ewald contribution = -58.44526492 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file MgTe.save init_run : 5.07s CPU 24.54s WALL ( 1 calls) electrons : 32.53s CPU 35.64s WALL ( 1 calls) Called by init_run: wfcinit : 1.24s CPU 4.28s WALL ( 1 calls) potinit : 0.46s CPU 2.44s WALL ( 1 calls) Called by electrons: c_bands : 25.90s CPU 26.54s WALL ( 9 calls) sum_band : 4.82s CPU 5.60s WALL ( 9 calls) v_of_rho : 0.36s CPU 1.17s WALL ( 9 calls) v_h : 0.03s CPU 0.08s WALL ( 9 calls) v_xc : 0.32s CPU 0.68s WALL ( 9 calls) newd : 0.80s CPU 1.47s WALL ( 9 calls) mix_rho : 0.65s CPU 1.63s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.11s WALL ( 836 calls) cegterg : 24.63s CPU 24.81s WALL ( 396 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.25s WALL ( 396 calls) addusdens : 0.38s CPU 0.47s WALL ( 9 calls) Called by *egterg: h_psi : 17.36s CPU 18.70s WALL ( 1545 calls) s_psi : 0.66s CPU 0.77s WALL ( 1545 calls) g_psi : 0.01s CPU 0.03s WALL ( 1105 calls) cdiaghg : 3.62s CPU 3.56s WALL ( 1457 calls) cegterg:over : 1.57s CPU 1.29s WALL ( 1105 calls) cegterg:upda : 0.06s CPU 0.26s WALL ( 1105 calls) cegterg:last : 0.02s CPU 0.12s WALL ( 396 calls) Called by h_psi: h_psi:vloc : 15.49s CPU 16.27s WALL ( 1545 calls) h_psi:vnl : 1.85s CPU 2.39s WALL ( 1545 calls) add_vuspsi : 0.25s CPU 0.61s WALL ( 1545 calls) General routines calbec : 2.06s CPU 1.94s WALL ( 1941 calls) fft : 0.58s CPU 2.11s WALL ( 273 calls) ffts : 0.03s CPU 0.06s WALL ( 72 calls) fftw : 17.62s CPU 17.93s WALL ( 116680 calls) interpolate : 0.09s CPU 0.16s WALL ( 72 calls) Parallel routines fft_scatter : 11.73s CPU 12.22s WALL ( 117025 calls) PWSCF : 0m43.06s CPU 1m43.58s WALL This run was terminated on: 22:11:22 25Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=