Program PWSCF v.5.1.1 starts on 18Jul2015 at 15:34: 8 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 16 5 1195 624 97 Max 26 17 6 1206 643 103 Sum 1237 805 241 57669 30321 4795 bravais-lattice index = 14 lattice parameter (alat) = 8.0748 a.u. unit-cell volume = 745.7752 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 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)= 8.074799 celldm(2)= 1.000000 celldm(3)= 1.635619 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 1.635619 ) 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 0.611389 ) 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 Zn read from file: /home/autes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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 Te 6.00 127.60000 Te( 1.00) Zn 12.00 65.40900 Zn( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8178095 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8178095 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8178095 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8178095 ) 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8178095 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8178095 ) 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1528473), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3056947), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1528473), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3056947), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1528473), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3056947), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1528473), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3056947), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1528473), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3056947), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1528473), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3056947), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1528473), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3056947), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1528473), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3056947), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1528473), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3056947), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1528473), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3056947), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 57669 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 30321 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 172, 44) NL pseudopotentials 0.18 Mb ( 86, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1197) G-vector shells 0.00 Mb ( 490) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.46 Mb ( 172, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 35.99273, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 40.0 secs per-process dynamical memory: 35.0 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 3.9 total cpu time spent up to now is 55.3 secs total energy = -353.86282194 Ry Harris-Foulkes estimate = -353.87517979 Ry estimated scf accuracy < 0.05034022 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 2.0 total cpu time spent up to now is 61.4 secs total energy = -353.86599812 Ry Harris-Foulkes estimate = -353.86714518 Ry estimated scf accuracy < 0.01285430 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.57E-05, avg # of iterations = 1.3 total cpu time spent up to now is 66.3 secs total energy = -353.86628114 Ry Harris-Foulkes estimate = -353.86641088 Ry estimated scf accuracy < 0.00374194 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 4.4 total cpu time spent up to now is 73.1 secs total energy = -353.86658360 Ry Harris-Foulkes estimate = -353.86661200 Ry estimated scf accuracy < 0.00016830 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.67E-07, avg # of iterations = 4.2 total cpu time spent up to now is 81.2 secs total energy = -353.86662192 Ry Harris-Foulkes estimate = -353.86663235 Ry estimated scf accuracy < 0.00003697 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 1.6 total cpu time spent up to now is 86.1 secs total energy = -353.86662042 Ry Harris-Foulkes estimate = -353.86662426 Ry estimated scf accuracy < 0.00000882 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-08, avg # of iterations = 2.9 total cpu time spent up to now is 93.2 secs total energy = -353.86662320 Ry Harris-Foulkes estimate = -353.86662446 Ry estimated scf accuracy < 0.00000282 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.84E-09, avg # of iterations = 2.0 total cpu time spent up to now is 98.4 secs total energy = -353.86662342 Ry Harris-Foulkes estimate = -353.86662350 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.77E-10, avg # of iterations = 3.5 total cpu time spent up to now is 106.2 secs total energy = -353.86662351 Ry Harris-Foulkes estimate = -353.86662354 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 2.0 total cpu time spent up to now is 111.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3791 PWs) bands (ev): -6.2556 -6.2556 -5.3264 -5.3264 -1.3822 -1.3822 -1.3726 -1.3726 -1.3492 -1.3492 -1.1861 -1.1861 -1.1404 -1.1404 -1.0369 -1.0369 -0.9403 -0.9403 -0.9367 -0.9367 -0.8741 -0.8741 -0.7436 -0.7436 0.3535 0.3535 4.4767 4.4767 4.9876 4.9876 5.1078 5.1078 5.9845 5.9845 6.0345 6.0345 7.1819 7.1819 7.2979 7.2979 9.9357 9.9360 10.0091 10.0091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1528 ( 3796 PWs) bands (ev): -6.1421 -6.1421 -5.4912 -5.4912 -1.3783 -1.3783 -1.3646 -1.3646 -1.3551 -1.3551 -1.2381 -1.2381 -1.1353 -1.1353 -1.0621 -1.0621 -0.9377 -0.9377 -0.9270 -0.9270 -0.8828 -0.8828 -0.8783 -0.8783 1.0471 1.0471 4.2078 4.2078 4.5997 4.5997 5.1180 5.1180 5.3440 5.3440 5.8515 5.8515 7.4672 7.4672 8.1005 8.1005 10.0898 10.0898 10.1604 10.1604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3057 ( 3784 PWs) bands (ev): -5.8415 -5.8415 -5.8415 -5.8415 -1.3677 -1.3677 -1.3677 -1.3677 -1.3260 -1.3260 -1.3260 -1.3260 -1.1120 -1.1120 -1.1120 -1.1120 -0.9288 -0.9288 -0.9288 -0.9288 -0.9043 -0.9043 -0.9043 -0.9043 2.4976 2.4976 2.4976 2.4976 4.9242 4.9242 4.9242 4.9242 5.4595 5.4595 5.4595 5.4595 7.9244 7.9244 7.9244 7.9244 10.5070 10.5070 10.5070 10.5071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 3813 PWs) bands (ev): -6.1557 -6.1557 -5.2665 -5.2662 -1.3820 -1.3766 -1.3670 -1.3588 -1.3390 -1.3368 -1.2181 -1.1442 -1.1342 -1.1290 -1.0410 -1.0275 -0.9445 -0.9385 -0.9362 -0.9319 -0.8798 -0.8778 -0.7574 -0.7119 0.4239 0.4888 3.6809 3.8430 4.3846 4.3908 4.6287 4.6432 5.3546 5.3807 5.8184 5.8245 7.9480 7.9737 8.0755 8.1750 9.7634 9.7848 10.2483 10.2565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1528 ( 3810 PWs) bands (ev): -6.0458 -6.0458 -5.4220 -5.4217 -1.3764 -1.3725 -1.3609 -1.3525 -1.3432 -1.3429 -1.2601 -1.2064 -1.1275 -1.1253 -1.0557 -1.0529 -0.9444 -0.9305 -0.9297 -0.9257 -0.9044 -0.8895 -0.8657 -0.8393 1.0670 1.1365 3.7417 3.8132 3.8721 4.0428 4.6494 4.6583 4.9667 5.1089 5.5213 5.5447 8.1333 8.2454 8.5345 8.6440 9.7978 9.7980 10.4571 10.4607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3057 ( 3786 PWs) bands (ev): -5.7561 -5.7561 -5.7559 -5.7559 -1.3606 -1.3606 -1.3591 -1.3591 -1.3317 -1.3317 -1.3067 -1.3067 -1.1033 -1.1033 -1.1015 -1.1015 -0.9405 -0.9405 -0.9198 -0.9198 -0.9009 -0.9009 -0.8968 -0.8968 2.3753 2.3753 2.4645 2.4645 4.2831 4.2831 4.4977 4.4977 5.0345 5.0345 5.0777 5.0777 8.5152 8.5152 8.6577 8.6577 10.1904 10.1904 10.1943 10.1943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3831 PWs) bands (ev): -5.8840 -5.8839 -5.1252 -5.1247 -1.3799 -1.3628 -1.3398 -1.3278 -1.3115 -1.2987 -1.2394 -1.1147 -1.1009 -1.0966 -1.0243 -1.0195 -0.9481 -0.9321 -0.9316 -0.9191 -0.8864 -0.8769 -0.7402 -0.6635 0.5766 0.7526 2.4338 2.6459 3.0401 3.1560 3.9855 4.0229 4.8034 4.9117 5.3647 5.3803 8.0975 8.1452 8.6587 8.6806 10.2669 10.2959 10.5689 10.6518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1528 ( 3796 PWs) bands (ev): -5.7861 -5.7861 -5.2516 -5.2512 -1.3737 -1.3590 -1.3389 -1.3224 -1.3088 -1.3087 -1.2676 -1.1648 -1.1010 -1.1000 -1.0398 -1.0260 -0.9490 -0.9288 -0.9282 -0.9147 -0.9041 -0.8829 -0.8343 -0.7818 1.0149 1.1763 2.5883 2.6167 2.7967 3.0757 4.1277 4.1474 4.6717 4.6991 5.1453 5.1459 8.0171 8.0449 8.6999 8.7721 9.8648 9.8660 10.8659 11.0633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3057 ( 3816 PWs) bands (ev): -5.5330 -5.5330 -5.5328 -5.5328 -1.3474 -1.3474 -1.3473 -1.3473 -1.3039 -1.3039 -1.2683 -1.2683 -1.0811 -1.0811 -1.0717 -1.0717 -0.9426 -0.9426 -0.9147 -0.9147 -0.8865 -0.8865 -0.8709 -0.8709 1.8177 1.8177 1.9226 1.9226 3.6911 3.6911 3.9080 3.9080 4.5609 4.5609 4.5986 4.5986 8.4304 8.4304 8.5195 8.5195 10.2076 10.2076 10.2665 10.2665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3799 PWs) bands (ev): -5.5390 -5.5388 -5.0115 -5.0110 -1.3730 -1.3577 -1.3085 -1.2733 -1.2662 -1.2520 -1.2303 -1.1024 -1.0622 -1.0613 -1.0223 -0.9765 -0.9452 -0.9334 -0.9049 -0.8862 -0.8671 -0.8637 -0.6939 -0.6097 0.4945 0.6930 1.7761 1.7914 2.0578 2.3705 3.5717 3.6099 4.1731 4.2874 4.9500 4.9667 7.8736 7.8999 8.6762 8.6771 9.9785 9.9905 10.7848 10.7891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1528 ( 3793 PWs) bands (ev): -5.4646 -5.4645 -5.0908 -5.0904 -1.3673 -1.3537 -1.3197 -1.2960 -1.2591 -1.2463 -1.2277 -1.1318 -1.0696 -1.0672 -1.0280 -0.9970 -0.9392 -0.9286 -0.9094 -0.8823 -0.8631 -0.8596 -0.7571 -0.6934 0.5881 0.7080 1.4741 1.4794 2.6358 2.8443 3.7345 3.7584 4.3213 4.3621 4.7885 4.7936 7.7690 7.7899 8.2613 8.3028 9.7197 9.7331 10.7394 10.8536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3057 ( 3796 PWs) bands (ev): -5.2802 -5.2802 -5.2801 -5.2801 -1.3429 -1.3429 -1.3400 -1.3400 -1.2343 -1.2343 -1.2112 -1.2112 -1.0578 -1.0578 -1.0420 -1.0420 -0.9239 -0.9239 -0.9039 -0.9039 -0.8282 -0.8282 -0.8091 -0.8091 0.9371 0.9371 0.9806 0.9806 3.7231 3.7231 3.8313 3.8313 4.2553 4.2553 4.2755 4.2755 7.9949 7.9949 8.0439 8.0439 9.5654 9.5654 9.5845 9.5845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3786 PWs) bands (ev): -5.3445 -5.3445 -4.9994 -4.9994 -1.3642 -1.3642 -1.2785 -1.2785 -1.2418 -1.2418 -1.1346 -1.1346 -1.0464 -1.0464 -0.9900 -0.9900 -0.9330 -0.9330 -0.8828 -0.8828 -0.7893 -0.7893 -0.6994 -0.6994 0.4916 0.4916 1.2312 1.2312 2.3269 2.3269 3.4500 3.4500 3.8365 3.8365 4.8093 4.8093 7.7906 7.7906 8.6230 8.6230 9.8278 9.8278 10.7580 10.7580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1528 ( 3806 PWs) bands (ev): -5.2908 -5.2908 -5.0454 -5.0454 -1.3593 -1.3593 -1.3033 -1.3033 -1.2234 -1.2234 -1.1478 -1.1478 -1.0552 -1.0552 -1.0070 -1.0070 -0.9271 -0.9271 -0.8848 -0.8848 -0.7764 -0.7764 -0.7019 -0.7019 0.3860 0.3860 0.9238 0.9238 2.9000 2.9000 3.6160 3.6160 4.1134 4.1134 4.6246 4.6246 7.8484 7.8484 7.9443 7.9443 9.8656 9.8656 10.3262 10.3262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3057 ( 3796 PWs) bands (ev): -5.1643 -5.1643 -5.1643 -5.1643 -1.3397 -1.3397 -1.3397 -1.3397 -1.1869 -1.1869 -1.1869 -1.1869 -1.0419 -1.0419 -1.0419 -1.0419 -0.9045 -0.9045 -0.9045 -0.9045 -0.7376 -0.7376 -0.7376 -0.7376 0.4995 0.4995 0.4995 0.4995 3.7844 3.7844 3.7844 3.7844 4.2095 4.2095 4.2095 4.2095 7.8426 7.8426 7.8426 7.8426 9.2545 9.2545 9.2545 9.2545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3813 PWs) bands (ev): -5.9693 -5.9692 -5.1655 -5.1650 -1.3823 -1.3595 -1.3471 -1.3455 -1.3198 -1.3116 -1.2344 -1.1177 -1.1170 -1.1044 -1.0280 -1.0241 -0.9465 -0.9417 -0.9277 -0.9257 -0.8845 -0.8787 -0.7482 -0.6788 0.5477 0.6867 2.8239 3.0597 3.3880 3.4169 4.0536 4.0828 4.9241 4.9830 5.4153 5.4263 8.4961 8.6590 8.7651 8.8380 9.6965 9.7395 10.4498 10.5051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1528 ( 3817 PWs) bands (ev): -5.8671 -5.8671 -5.3018 -5.3013 -1.3764 -1.3551 -1.3417 -1.3408 -1.3260 -1.3150 -1.2681 -1.1771 -1.1098 -1.1075 -1.0431 -1.0348 -0.9439 -0.9420 -0.9237 -0.9217 -0.9023 -0.8884 -0.8455 -0.7995 1.0672 1.2062 2.9630 3.0118 3.0858 3.3270 4.0940 4.1318 4.7153 4.7833 5.1613 5.1637 8.5683 8.5951 8.8353 8.9598 10.0170 10.0316 10.5655 10.5832 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3057 ( 3816 PWs) bands (ev): -5.6013 -5.6013 -5.6010 -5.6010 -1.3533 -1.3533 -1.3416 -1.3416 -1.3218 -1.3218 -1.2809 -1.2809 -1.0890 -1.0890 -1.0791 -1.0791 -0.9446 -0.9446 -0.9159 -0.9159 -0.8965 -0.8965 -0.8763 -0.8763 2.0430 2.0430 2.1667 2.1667 3.7961 3.7961 4.0471 4.0471 4.5172 4.5172 4.6010 4.6010 8.9208 8.9208 9.1636 9.1636 9.9675 9.9675 10.0517 10.0517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3793 PWs) bands (ev): -5.6546 -5.6544 -5.0379 -5.0374 -1.3780 -1.3437 -1.3212 -1.2953 -1.2869 -1.2611 -1.2471 -1.0985 -1.0839 -1.0635 -1.0224 -0.9848 -0.9549 -0.9270 -0.9207 -0.9080 -0.8834 -0.8639 -0.7036 -0.6208 0.5873 0.8197 2.1087 2.2226 2.2873 2.5563 3.3410 3.3524 4.3751 4.4554 4.8127 4.8355 8.6145 8.7594 9.1659 9.2307 9.8663 9.9428 10.6275 10.7370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1528 ( 3801 PWs) bands (ev): -5.5707 -5.5707 -5.1347 -5.1343 -1.3719 -1.3393 -1.3225 -1.2970 -1.2877 -1.2782 -1.2498 -1.1391 -1.0774 -1.0757 -1.0321 -0.9935 -0.9528 -0.9267 -0.9191 -0.9045 -0.8887 -0.8684 -0.7867 -0.7242 0.8140 0.9755 1.9212 1.9229 2.6513 2.9232 3.4553 3.5195 4.2789 4.2895 4.7803 4.8060 8.3141 8.3868 9.0057 9.1513 10.0271 10.0620 10.5406 10.6255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3057 ( 3816 PWs) bands (ev): -5.3594 -5.3594 -5.3591 -5.3591 -1.3483 -1.3483 -1.3223 -1.3223 -1.2813 -1.2813 -1.2259 -1.2259 -1.0661 -1.0661 -1.0413 -1.0413 -0.9394 -0.9394 -0.9053 -0.9053 -0.8709 -0.8709 -0.8267 -0.8267 1.2959 1.2959 1.3930 1.3930 3.5289 3.5289 3.8116 3.8116 4.0581 4.0581 4.2210 4.2210 8.6286 8.6286 8.7682 8.7682 10.0604 10.0604 10.1152 10.1152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3797 PWs) bands (ev): -5.3543 -5.3540 -4.9948 -4.9945 -1.3718 -1.3452 -1.2912 -1.2661 -1.2610 -1.2236 -1.1908 -1.0914 -1.0554 -1.0418 -1.0088 -0.9604 -0.9350 -0.9239 -0.8983 -0.8765 -0.8479 -0.8001 -0.6914 -0.6224 0.5054 0.6340 1.3702 1.4123 2.2125 2.4400 2.9738 3.1523 3.8374 3.9079 4.3969 4.4048 8.5193 8.6468 9.2125 9.2989 9.4091 9.4764 10.9978 11.0324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1528 ( 3795 PWs) bands (ev): -5.2988 -5.2987 -5.0434 -5.0431 -1.3655 -1.3411 -1.3042 -1.2906 -1.2463 -1.2221 -1.1916 -1.1220 -1.0527 -1.0452 -1.0180 -0.9799 -0.9357 -0.9205 -0.9016 -0.8779 -0.8253 -0.7956 -0.7070 -0.6573 0.4583 0.5349 1.0761 1.0945 2.6729 2.8811 3.2291 3.4587 3.9184 3.9468 4.4012 4.4281 8.2610 8.3627 8.7025 8.8120 10.0208 10.1249 10.2877 10.3717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3057 ( 3796 PWs) bands (ev): -5.1678 -5.1678 -5.1676 -5.1676 -1.3450 -1.3450 -1.3176 -1.3176 -1.2268 -1.2268 -1.1750 -1.1750 -1.0459 -1.0459 -1.0185 -1.0185 -0.9238 -0.9238 -0.8941 -0.8941 -0.7815 -0.7815 -0.7281 -0.7281 0.6110 0.6110 0.6876 0.6876 3.2641 3.2641 3.5364 3.5364 4.1069 4.1069 4.3032 4.3032 8.2517 8.2517 8.3370 8.3370 9.7021 9.7021 9.7701 9.7701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3795 PWs) bands (ev): -5.3636 -5.3632 -4.9905 -4.9900 -1.3709 -1.3371 -1.2834 -1.2758 -1.2554 -1.2421 -1.1979 -1.0898 -1.0592 -1.0327 -1.0042 -0.9500 -0.9377 -0.9181 -0.8966 -0.8863 -0.8837 -0.8153 -0.6628 -0.5917 0.5789 0.7825 1.5150 1.6049 2.2596 2.4647 2.6195 2.7305 3.7679 3.8138 4.1198 4.1740 9.0458 9.0544 9.5275 9.8445 10.0895 10.1755 11.0593 11.0987 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1528 ( 3797 PWs) bands (ev): -5.3066 -5.3064 -5.0415 -5.0412 -1.3640 -1.3333 -1.2857 -1.2795 -1.2680 -1.2485 -1.1977 -1.1229 -1.0494 -1.0389 -1.0107 -0.9625 -0.9452 -0.9214 -0.8972 -0.8892 -0.8564 -0.8141 -0.7001 -0.6456 0.5797 0.7020 1.2517 1.2827 2.5129 2.5814 3.1130 3.2529 3.6054 3.6127 4.3802 4.4194 8.7650 8.8785 9.4435 9.4798 9.8954 10.0688 10.9373 10.9838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3057 ( 3790 PWs) bands (ev): -5.1712 -5.1712 -5.1709 -5.1709 -1.3437 -1.3437 -1.2892 -1.2892 -1.2647 -1.2647 -1.1764 -1.1764 -1.0416 -1.0416 -1.0034 -1.0034 -0.9347 -0.9347 -0.8932 -0.8932 -0.8096 -0.8096 -0.7310 -0.7310 0.7593 0.7593 0.8944 0.8944 2.8643 2.8643 3.1753 3.1753 4.1297 4.1297 4.2906 4.2906 8.6159 8.6159 8.7149 8.7149 10.6967 10.6967 10.7757 10.7757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3788 PWs) bands (ev): -5.1785 -5.1783 -5.0281 -5.0278 -1.3628 -1.3442 -1.2681 -1.2635 -1.2584 -1.2184 -1.1551 -1.1028 -1.0435 -1.0362 -0.9907 -0.9303 -0.9199 -0.9165 -0.8892 -0.8765 -0.7740 -0.7682 -0.6926 -0.6500 0.7074 0.8280 1.1845 1.1901 1.9712 2.1038 2.8642 3.1009 3.3948 3.4890 3.7371 3.7649 8.7478 8.7692 9.8102 10.2239 10.2593 10.3446 11.8138 11.9904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1528 ( 3790 PWs) bands (ev): -5.1494 -5.1492 -5.0422 -5.0420 -1.3559 -1.3394 -1.2763 -1.2728 -1.2544 -1.2273 -1.1645 -1.1311 -1.0374 -1.0264 -0.9957 -0.9564 -0.9262 -0.9231 -0.8898 -0.8793 -0.7595 -0.7474 -0.6810 -0.6458 0.5592 0.6382 0.9106 0.9122 2.1831 2.2500 3.2765 3.2893 3.4624 3.6389 4.0328 4.0786 8.9372 9.0534 9.4629 9.5435 9.6060 9.7058 10.9014 10.9683 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3057 ( 3784 PWs) bands (ev): -5.0883 -5.0883 -5.0881 -5.0881 -1.3408 -1.3408 -1.2844 -1.2844 -1.2446 -1.2446 -1.1632 -1.1632 -1.0278 -1.0278 -0.9893 -0.9893 -0.9316 -0.9316 -0.8862 -0.8862 -0.7339 -0.7339 -0.6592 -0.6592 0.5037 0.5037 0.6602 0.6602 2.5534 2.5534 2.8736 2.8736 4.2418 4.2418 4.3862 4.3862 8.4906 8.4906 8.5632 8.5632 10.7397 10.7397 10.8235 10.8235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2987 ev ! total energy = -353.86662352 Ry Harris-Foulkes estimate = -353.86662352 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -193.29934090 Ry hartree contribution = 131.59574039 Ry xc contribution = -127.68663260 Ry ewald contribution = -164.47639041 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file ZnTe.save init_run : 7.63s CPU 18.18s WALL ( 1 calls) electrons : 69.55s CPU 71.89s WALL ( 1 calls) Called by init_run: wfcinit : 1.94s CPU 2.92s WALL ( 1 calls) potinit : 0.29s CPU 1.80s WALL ( 1 calls) Called by electrons: c_bands : 57.39s CPU 57.98s WALL ( 11 calls) sum_band : 9.09s CPU 9.30s WALL ( 11 calls) v_of_rho : 0.30s CPU 1.17s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.28s CPU 0.73s WALL ( 11 calls) newd : 2.74s CPU 2.92s WALL ( 11 calls) mix_rho : 0.34s CPU 1.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.21s WALL ( 690 calls) cegterg : 54.51s CPU 54.88s WALL ( 330 calls) Called by sum_band: sum_band:bec : 1.00s CPU 1.14s WALL ( 330 calls) addusdens : 0.83s CPU 0.83s WALL ( 11 calls) Called by *egterg: h_psi : 32.97s CPU 34.21s WALL ( 1295 calls) s_psi : 3.74s CPU 3.82s WALL ( 1295 calls) g_psi : 0.07s CPU 0.06s WALL ( 935 calls) cdiaghg : 10.95s CPU 10.83s WALL ( 1235 calls) cegterg:over : 3.60s CPU 3.32s WALL ( 935 calls) cegterg:upda : 0.40s CPU 0.71s WALL ( 935 calls) cegterg:last : 0.23s CPU 0.34s WALL ( 330 calls) Called by h_psi: h_psi:vloc : 25.98s CPU 26.45s WALL ( 1295 calls) h_psi:vnl : 6.97s CPU 7.69s WALL ( 1295 calls) add_vuspsi : 2.41s CPU 2.87s WALL ( 1295 calls) General routines calbec : 6.22s CPU 6.31s WALL ( 1625 calls) fft : 0.37s CPU 1.87s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 29.46s CPU 29.86s WALL ( 180808 calls) interpolate : 0.06s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 18.99s CPU 19.19s WALL ( 181231 calls) PWSCF : 1m24.24s CPU 1m55.89s WALL This run was terminated on: 15:36: 3 18Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=