Program PWSCF v.5.1.1 starts on 23Jun2015 at 7: 8:28 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 68 16 4 5186 588 91 Max 70 17 6 5191 614 101 Sum 3283 769 235 248999 28903 4573 bravais-lattice index = 14 lattice parameter (alat) = 8.6360 a.u. unit-cell volume = 912.9797 (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 = 38.0000 Ry charge density cutoff = 639.0000 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)= 8.636048 celldm(2)= 1.000000 celldm(3)= 1.636761 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 1.636761 ) 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 0.610963 ) PseudoPot. # 1 for Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 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 Cd 12.00 112.41100 Cd( 1.00) Te 6.00 127.60000 Te( 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 ) ( 0.8183807 ) 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 ) ( 0.8183807 ) 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 ) ( 0.8183807 ) 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 ) ( 0.8183807 ) 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 ) ( 0.8183807 ) 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 ) ( 0.8183807 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2036542), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2036542), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2036542), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2036542), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2036542), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2036542), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2036542), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 248999 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 28903 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 158, 44) NL pseudopotentials 0.16 Mb ( 79, 136) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 5189) G-vector shells 0.02 Mb ( 2478) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 158, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 35.99184, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 39.0 secs per-process dynamical memory: 42.3 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 3.9 total cpu time spent up to now is 49.8 secs total energy = -257.93867646 Ry Harris-Foulkes estimate = -257.96238523 Ry estimated scf accuracy < 0.07609269 Ry iteration # 2 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 1.0 total cpu time spent up to now is 53.5 secs total energy = -257.93489631 Ry Harris-Foulkes estimate = -257.94258898 Ry estimated scf accuracy < 0.02311585 Ry iteration # 3 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.42E-05, avg # of iterations = 2.9 total cpu time spent up to now is 58.1 secs total energy = -257.94020736 Ry Harris-Foulkes estimate = -257.94173946 Ry estimated scf accuracy < 0.00374794 Ry iteration # 4 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 6.2 total cpu time spent up to now is 64.0 secs total energy = -257.94104987 Ry Harris-Foulkes estimate = -257.94150644 Ry estimated scf accuracy < 0.00172346 Ry iteration # 5 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.79E-06, avg # of iterations = 2.0 total cpu time spent up to now is 67.9 secs total energy = -257.94132862 Ry Harris-Foulkes estimate = -257.94134427 Ry estimated scf accuracy < 0.00009847 Ry iteration # 6 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.74E-07, avg # of iterations = 3.4 total cpu time spent up to now is 72.3 secs total energy = -257.94136692 Ry Harris-Foulkes estimate = -257.94136128 Ry estimated scf accuracy < 0.00001625 Ry iteration # 7 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.51E-08, avg # of iterations = 2.1 total cpu time spent up to now is 75.9 secs total energy = -257.94136308 Ry Harris-Foulkes estimate = -257.94136812 Ry estimated scf accuracy < 0.00001225 Ry iteration # 8 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.40E-08, avg # of iterations = 3.0 total cpu time spent up to now is 80.7 secs total energy = -257.94136879 Ry Harris-Foulkes estimate = -257.94136929 Ry estimated scf accuracy < 0.00000523 Ry iteration # 9 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 2.0 total cpu time spent up to now is 84.2 secs total energy = -257.94137001 Ry Harris-Foulkes estimate = -257.94136926 Ry estimated scf accuracy < 0.00000054 Ry iteration # 10 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-09, avg # of iterations = 3.0 total cpu time spent up to now is 89.2 secs total energy = -257.94137085 Ry Harris-Foulkes estimate = -257.94137037 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 92.7 secs total energy = -257.94137109 Ry Harris-Foulkes estimate = -257.94137086 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.60E-11, avg # of iterations = 1.4 total cpu time spent up to now is 96.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3657 PWs) bands (ev): -5.9966 -5.9966 -5.5945 -5.5945 -3.4142 -3.4142 -3.4038 -3.4038 -3.3837 -3.3837 -3.1432 -3.1432 -2.8561 -2.8561 -2.7565 -2.7565 -2.6620 -2.6620 -2.6560 -2.6560 -2.5840 -2.5840 -2.3077 -2.3077 0.7207 0.7207 4.1346 4.1346 4.6142 4.6142 4.6587 4.6587 5.4578 5.4578 5.4987 5.4987 6.0601 6.0601 6.8519 6.8519 9.5645 9.5645 9.8503 9.8503 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 0.2037 ( 3622 PWs) bands (ev): -5.8928 -5.8928 -5.6901 -5.6901 -3.4073 -3.4073 -3.3921 -3.3921 -3.3547 -3.3547 -3.2212 -3.2212 -2.8260 -2.8260 -2.7676 -2.7676 -2.6430 -2.6430 -2.6377 -2.6377 -2.6017 -2.6017 -2.5093 -2.5093 1.5758 1.5758 3.3748 3.3748 4.3150 4.3150 4.7370 4.7370 4.8470 4.8470 5.2639 5.2639 7.0709 7.0709 7.2411 7.2411 9.7786 9.7786 9.9303 9.9303 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 0.1925-0.0000 ( 3609 PWs) bands (ev): -5.9062 -5.9054 -5.5642 -5.5478 -3.4136 -3.3935 -3.3816 -3.3661 -3.3538 -3.3476 -3.2227 -3.0414 -2.8238 -2.8197 -2.7516 -2.7212 -2.6620 -2.6497 -2.6462 -2.6417 -2.5877 -2.5858 -2.3214 -2.2157 0.7960 0.9065 3.1772 3.3305 3.6414 3.6947 4.1063 4.1443 4.7322 4.7568 5.2186 5.2350 7.2176 7.2553 7.7046 7.8280 9.3790 9.4226 10.0332 10.0647 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 0.1925 0.2037 ( 3630 PWs) bands (ev): -5.8148 -5.8124 -5.6428 -5.6318 -3.3928 -3.3887 -3.3761 -3.3676 -3.3388 -3.3029 -3.2708 -3.1369 -2.7971 -2.7871 -2.7533 -2.7333 -2.6529 -2.6349 -2.6287 -2.6127 -2.6033 -2.5965 -2.5006 -2.4228 1.5169 1.6270 2.8612 2.9399 3.4775 3.6735 4.1895 4.2765 4.4048 4.4277 4.8387 4.8568 7.7517 7.8536 7.9375 8.0562 9.3312 9.3496 9.8874 9.9225 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 0.3849-0.0000 ( 3603 PWs) bands (ev): -5.7140 -5.7090 -5.5032 -5.4810 -3.4052 -3.3819 -3.3448 -3.3056 -3.2731 -3.2544 -3.1915 -2.9863 -2.7720 -2.7602 -2.6936 -2.6830 -2.6472 -2.6401 -2.6083 -2.5859 -2.5434 -2.5133 -2.2450 -2.1012 0.8318 1.0633 2.0582 2.0813 2.2554 2.5708 3.5236 3.5675 4.1277 4.1996 4.7047 4.7250 7.6684 7.7557 7.8819 7.9706 9.5491 9.5625 10.1970 10.3352 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 0.3849 0.2037 ( 3619 PWs) bands (ev): -5.6502 -5.6496 -5.5467 -5.5323 -3.3855 -3.3714 -3.3534 -3.3357 -3.2422 -3.2176 -3.2124 -3.0712 -2.7446 -2.7429 -2.7071 -2.6989 -2.6395 -2.6218 -2.6177 -2.5923 -2.4869 -2.4826 -2.3670 -2.2669 1.0660 1.1911 1.6685 1.6907 2.9311 3.1259 3.7574 3.7659 4.0491 4.0584 4.4428 4.4484 7.4596 7.4873 7.9730 8.0377 9.2267 9.2275 9.8032 9.8991 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 ( 3586 PWs) bands (ev): -5.5999 -5.5999 -5.4760 -5.4760 -3.3902 -3.3902 -3.3158 -3.3158 -3.2284 -3.2284 -3.0320 -3.0320 -2.7566 -2.7566 -2.6621 -2.6621 -2.6376 -2.6376 -2.5879 -2.5879 -2.3570 -2.3570 -2.1676 -2.1676 0.7846 0.7846 1.3788 1.3788 2.4374 2.4374 3.3261 3.3261 3.7084 3.7084 4.4783 4.4783 7.6303 7.6303 7.9387 7.9387 9.3078 9.3078 10.3982 10.3982 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 0.2037 ( 3588 PWs) bands (ev): -5.5618 -5.5618 -5.4995 -5.4995 -3.3753 -3.3753 -3.3398 -3.3398 -3.1867 -3.1867 -3.0910 -3.0910 -2.7362 -2.7362 -2.6925 -2.6925 -2.6201 -2.6201 -2.5933 -2.5933 -2.3173 -2.3173 -2.2222 -2.2222 0.7162 0.7162 1.0127 1.0127 3.1456 3.1456 3.5815 3.5815 3.8690 3.8690 4.2674 4.2674 7.3177 7.3177 7.7266 7.7266 9.2571 9.2571 9.3472 9.3472 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 = 0.1667 0.2887-0.0000 ( 3631 PWs) bands (ev): -5.7644 -5.7607 -5.5175 -5.4942 -3.4087 -3.3755 -3.3459 -3.3420 -3.2915 -3.2632 -3.2263 -2.9942 -2.7726 -2.7676 -2.7068 -2.7031 -2.6493 -2.6453 -2.6077 -2.6033 -2.5879 -2.5477 -2.2651 -2.1229 0.8745 1.0991 2.4398 2.4965 2.5653 2.7431 3.4324 3.4353 4.2458 4.2770 4.7021 4.7026 7.9635 8.1024 8.5438 8.6526 9.3997 9.4872 9.6682 9.7170 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 = 0.1667 0.2887 0.2037 ( 3615 PWs) bands (ev): -5.6928 -5.6911 -5.5703 -5.5550 -3.3900 -3.3682 -3.3467 -3.3425 -3.2818 -3.2699 -3.2134 -3.0802 -2.7470 -2.7456 -2.7121 -2.7092 -2.6456 -2.6436 -2.6083 -2.6024 -2.5374 -2.5351 -2.4084 -2.3084 1.2697 1.4230 2.0454 2.0796 3.0199 3.2441 3.6013 3.6241 4.0041 4.0564 4.4227 4.4416 7.9834 8.0051 8.5377 8.7215 9.5223 9.6041 9.7297 9.7326 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 = 0.1667 0.4811-0.0000 ( 3602 PWs) bands (ev): -5.6047 -5.5969 -5.4867 -5.4668 -3.3949 -3.3725 -3.3226 -3.3056 -3.2937 -3.1618 -3.1152 -2.9868 -2.7506 -2.7430 -2.6771 -2.6517 -2.6402 -2.6285 -2.5985 -2.5822 -2.4241 -2.3569 -2.1957 -2.0765 0.8258 0.9967 1.5234 1.5802 2.3265 2.5936 2.8003 2.9850 3.6642 3.7163 4.0713 4.0812 8.3762 8.6249 8.7104 8.7880 8.9892 9.0400 10.4993 10.5671 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 = 0.1667 0.4811 0.2037 ( 3605 PWs) bands (ev): -5.5640 -5.5622 -5.5061 -5.4936 -3.3801 -3.3654 -3.3298 -3.3257 -3.2528 -3.1822 -3.1198 -3.0482 -2.7265 -2.7237 -2.6908 -2.6745 -2.6372 -2.6269 -2.5989 -2.5876 -2.3637 -2.3404 -2.2398 -2.1676 0.8233 0.9047 1.1908 1.2001 2.7926 2.9120 3.3658 3.4419 3.5348 3.5898 4.1689 4.1967 7.8415 7.9054 8.4477 8.5731 9.4849 9.5424 9.8078 9.9122 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 = 0.3333 0.5774-0.0000 ( 3600 PWs) bands (ev): -5.5180 -5.5180 -5.5125 -5.4844 -3.3774 -3.3774 -3.3062 -3.3053 -3.3053 -3.1422 -3.0304 -3.0304 -2.7391 -2.7391 -2.6661 -2.6375 -2.6287 -2.6287 -2.5852 -2.5852 -2.2588 -2.2588 -2.2188 -2.0822 0.9680 1.1785 1.2903 1.2903 2.0935 2.0935 3.0659 3.1564 3.1564 3.3253 3.5474 3.5474 8.5355 8.5355 9.0456 9.5227 9.5633 9.5633 11.4642 11.5504 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 = 0.3333 0.5774 0.2037 ( 3606 PWs) bands (ev): -5.5106 -5.5106 -5.4984 -5.4841 -3.3698 -3.3698 -3.3080 -3.3080 -3.2721 -3.1888 -3.0560 -3.0560 -2.7157 -2.7157 -2.6691 -2.6583 -2.6371 -2.6371 -2.5869 -2.5869 -2.2627 -2.2627 -2.1699 -2.1038 0.8021 0.8826 1.0416 1.0416 2.3424 2.3424 3.0219 3.0219 3.7105 3.8296 3.9131 3.9131 8.2980 8.4767 8.5194 8.5194 9.3891 9.3891 10.7217 10.8253 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 5.7678 ev ! total energy = -257.94137132 Ry Harris-Foulkes estimate = -257.94137109 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -97.21589397 Ry hartree contribution = 72.06641477 Ry xc contribution = -79.03962591 Ry ewald contribution = -153.75226621 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CdTe.save init_run : 8.62s CPU 17.96s WALL ( 1 calls) electrons : 55.10s CPU 57.50s WALL ( 1 calls) Called by init_run: wfcinit : 1.00s CPU 2.27s WALL ( 1 calls) potinit : 0.64s CPU 1.74s WALL ( 1 calls) Called by electrons: c_bands : 35.70s CPU 36.08s WALL ( 13 calls) sum_band : 10.30s CPU 10.51s WALL ( 13 calls) v_of_rho : 0.42s CPU 1.08s WALL ( 13 calls) v_h : 0.03s CPU 0.03s WALL ( 13 calls) v_xc : 0.39s CPU 0.84s WALL ( 13 calls) newd : 8.47s CPU 8.73s WALL ( 13 calls) mix_rho : 0.58s CPU 1.30s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.12s WALL ( 378 calls) cegterg : 34.11s CPU 34.36s WALL ( 182 calls) Called by sum_band: sum_band:bec : 0.57s CPU 0.64s WALL ( 182 calls) addusdens : 4.12s CPU 4.13s WALL ( 13 calls) Called by *egterg: h_psi : 21.15s CPU 22.19s WALL ( 708 calls) s_psi : 2.19s CPU 2.23s WALL ( 708 calls) g_psi : 0.03s CPU 0.06s WALL ( 512 calls) cdiaghg : 6.67s CPU 6.64s WALL ( 680 calls) cegterg:over : 2.14s CPU 1.95s WALL ( 512 calls) cegterg:upda : 0.24s CPU 0.42s WALL ( 512 calls) cegterg:last : 0.11s CPU 0.18s WALL ( 182 calls) Called by h_psi: h_psi:vloc : 16.94s CPU 17.18s WALL ( 708 calls) h_psi:vnl : 4.19s CPU 4.97s WALL ( 708 calls) add_vuspsi : 1.41s CPU 1.66s WALL ( 708 calls) General routines calbec : 3.74s CPU 4.15s WALL ( 890 calls) fft : 1.53s CPU 2.29s WALL ( 397 calls) ffts : 0.03s CPU 0.03s WALL ( 104 calls) fftw : 17.60s CPU 17.59s WALL ( 104128 calls) interpolate : 0.44s CPU 0.44s WALL ( 104 calls) Parallel routines fft_scatter : 12.45s CPU 12.58s WALL ( 104629 calls) PWSCF : 1m10.11s CPU 1m39.47s WALL This run was terminated on: 7:10: 7 23Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=