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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 23 11 3 518 166 29 Max 24 12 4 521 182 33 Sum 1135 547 163 24933 8291 1459 bravais-lattice index = 14 lattice parameter (alat) = 8.1993 a.u. unit-cell volume = 389.7748 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 29.0000 Ry charge density cutoff = 242.0000 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)= 8.199290 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 Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Al read from file: /home/autes/Pseudo/Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: d18dd1d035d87b93e5ebab176be81bd5 Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Sb 5.00 121.76000 Sb( 1.00) Al 3.00 26.98150 Al( 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: 24933 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 8291 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 54, 16) NL pseudopotentials 0.02 Mb ( 27, 48) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 521) G-vector shells 0.00 Mb ( 203) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 54, 64) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.02 Mb ( 48, 2, 16) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 7.99715, renormalised to 8.00000 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 53.4 secs per-process dynamical memory: 26.4 Mb Self-consistent Calculation iteration # 1 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.65E-04, avg # of iterations = 1.8 total cpu time spent up to now is 60.3 secs total energy = -24.97393733 Ry Harris-Foulkes estimate = -24.97638366 Ry estimated scf accuracy < 0.02992187 Ry iteration # 2 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.74E-04, avg # of iterations = 1.0 total cpu time spent up to now is 61.7 secs total energy = -24.97277037 Ry Harris-Foulkes estimate = -24.97427369 Ry estimated scf accuracy < 0.01311641 Ry iteration # 3 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 1.0 total cpu time spent up to now is 62.9 secs total energy = -24.97336010 Ry Harris-Foulkes estimate = -24.97348371 Ry estimated scf accuracy < 0.00037708 Ry iteration # 4 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.71E-06, avg # of iterations = 3.8 total cpu time spent up to now is 64.6 secs total energy = -24.97350646 Ry Harris-Foulkes estimate = -24.97350003 Ry estimated scf accuracy < 0.00003156 Ry iteration # 5 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.95E-07, avg # of iterations = 1.1 total cpu time spent up to now is 65.6 secs total energy = -24.97350630 Ry Harris-Foulkes estimate = -24.97350800 Ry estimated scf accuracy < 0.00000490 Ry iteration # 6 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.12E-08, avg # of iterations = 1.9 total cpu time spent up to now is 66.7 secs total energy = -24.97350697 Ry Harris-Foulkes estimate = -24.97350695 Ry estimated scf accuracy < 0.00000023 Ry iteration # 7 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.92E-09, avg # of iterations = 3.2 total cpu time spent up to now is 68.2 secs total energy = -24.97350711 Ry Harris-Foulkes estimate = -24.97350712 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 2.0 total cpu time spent up to now is 69.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 965 PWs) bands (ev): -6.1987 -6.1987 4.0627 4.0627 4.7350 4.7350 4.7350 4.7350 6.1572 6.1572 7.5956 7.5956 7.6533 7.6533 7.6533 7.6533 occupation numbers 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 ( 1001 PWs) bands (ev): -6.0115 -6.0115 2.7587 2.7587 4.0939 4.0939 4.4816 4.4826 6.6216 6.6216 7.9546 7.9546 8.0227 8.0326 8.5717 8.5717 occupation numbers 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 ( 1029 PWs) bands (ev): -5.4988 -5.4988 0.7027 0.7027 3.6857 3.6857 4.0690 4.0703 6.2023 6.2023 8.3220 8.3220 8.3851 8.3973 10.6963 10.6963 occupation numbers 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 ( 1032 PWs) bands (ev): -4.9136 -4.9136 -0.7114 -0.7114 3.4440 3.4440 3.8195 3.8201 5.9141 5.9141 8.2538 8.2538 8.2966 8.3004 11.1903 11.1903 occupation numbers 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 ( 1001 PWs) bands (ev): -6.0115 -6.0115 2.7587 2.7587 4.0939 4.0939 4.4816 4.4826 6.6216 6.6216 7.9546 7.9546 8.0227 8.0326 8.5717 8.5717 occupation numbers 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 ( 1010 PWs) bands (ev): -5.9481 -5.9481 2.8069 2.8069 3.6970 3.6970 4.0198 4.0198 6.8944 6.8944 7.7387 7.7387 8.6228 8.6228 8.7310 8.7310 occupation numbers 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 ( 1025 PWs) bands (ev): -5.5382 -5.5377 1.1947 1.2621 3.1292 3.3005 3.5270 3.5457 6.8535 6.9251 7.8977 7.9879 9.1498 9.1806 9.3356 9.3371 occupation numbers 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 ( 1022 PWs) bands (ev): -4.9406 -4.9397 -0.3328 -0.2803 2.6428 2.8168 3.2597 3.2946 6.7347 6.7867 8.2119 8.2462 9.1776 9.1807 9.9814 10.0581 occupation numbers 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 ( 1027 PWs) bands (ev): -4.6868 -4.6860 -0.8303 -0.7786 2.3429 2.4986 3.3885 3.4129 6.7221 6.7733 8.2616 8.2685 8.8586 8.8591 11.5982 11.7796 occupation numbers 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 ( 1030 PWs) bands (ev): -5.1451 -5.1440 0.1130 0.1872 2.3887 2.5641 3.7861 3.8097 6.9500 7.0170 8.4984 8.5051 8.6303 8.6364 10.3514 10.4514 occupation numbers 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 ( 1015 PWs) bands (ev): -5.7126 -5.7121 1.6455 1.7603 2.9840 3.2066 4.2395 4.2708 7.1278 7.2361 8.1001 8.1235 8.2045 8.2263 9.4662 9.4968 occupation numbers 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 ( 1029 PWs) bands (ev): -5.4988 -5.4988 0.7027 0.7027 3.6857 3.6857 4.0690 4.0703 6.2023 6.2023 8.3220 8.3220 8.3851 8.3973 10.6963 10.6963 occupation numbers 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 ( 1025 PWs) bands (ev): -5.5382 -5.5377 1.1947 1.2621 3.1292 3.3005 3.5270 3.5457 6.8535 6.9251 7.8977 7.9879 9.1498 9.1806 9.3356 9.3371 occupation numbers 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 ( 1022 PWs) bands (ev): -5.2462 -5.2462 0.8106 0.8106 2.7572 2.7572 3.0623 3.0623 6.0646 6.0646 7.2674 7.2674 10.5307 10.5307 10.7320 10.7320 occupation numbers 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 ( 1035 PWs) bands (ev): -4.7308 -4.7302 -0.2282 -0.1528 2.0379 2.2243 2.7028 2.7351 6.2229 6.2297 7.3437 7.4373 10.5057 10.5588 10.9967 11.0089 occupation numbers 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 ( 1036 PWs) bands (ev): -4.3712 -4.3711 -0.7868 -0.6678 1.2715 1.4935 2.8174 2.8373 6.3851 6.3905 9.1830 9.3412 10.2185 10.2330 10.5591 10.5644 occupation numbers 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 ( 1029 PWs) bands (ev): -4.6251 -4.6241 -0.4458 -0.2979 1.2172 1.4646 3.2539 3.2719 6.8207 6.8233 9.7156 9.7528 9.9816 10.0338 10.1662 10.3688 occupation numbers 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 ( 1030 PWs) bands (ev): -5.1451 -5.1440 0.1130 0.1872 2.3887 2.5641 3.7861 3.8097 6.9500 7.0170 8.4984 8.5051 8.6304 8.6364 10.3514 10.4514 occupation numbers 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 ( 1032 PWs) bands (ev): -4.9136 -4.9136 -0.7114 -0.7114 3.4440 3.4440 3.8195 3.8201 5.9141 5.9141 8.2538 8.2538 8.2966 8.3004 11.1903 11.1903 occupation numbers 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 ( 1022 PWs) bands (ev): -4.9406 -4.9397 -0.3328 -0.2803 2.6428 2.8168 3.2597 3.2946 6.7347 6.7867 8.2119 8.2462 9.1776 9.1807 9.9814 10.0581 occupation numbers 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 ( 1035 PWs) bands (ev): -4.7308 -4.7302 -0.2282 -0.1528 2.0380 2.2243 2.7028 2.7351 6.2229 6.2297 7.3437 7.4373 10.5057 10.5589 10.9967 11.0090 occupation numbers 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 ( 1022 PWs) bands (ev): -4.3779 -4.3779 -0.7449 -0.7449 2.2334 2.2334 2.5246 2.5246 5.7125 5.7125 6.1554 6.1554 12.5836 12.5836 12.8597 12.8597 occupation numbers 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 ( 1033 PWs) bands (ev): -4.1899 -4.1889 -0.9791 -0.9076 1.6239 1.7943 2.4379 2.4635 5.9362 5.9487 6.9138 7.0127 12.2769 12.3585 12.5586 12.5676 occupation numbers 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 ( 1036 PWs) bands (ev): -4.3712 -4.3711 -0.7868 -0.6678 1.2715 1.4935 2.8174 2.8373 6.3851 6.3905 9.1830 9.3412 10.2185 10.2330 10.5591 10.5644 occupation numbers 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 ( 1027 PWs) bands (ev): -4.6868 -4.6860 -0.8303 -0.7786 2.3429 2.4986 3.3885 3.4129 6.7221 6.7733 8.2616 8.2685 8.8587 8.8591 11.5981 11.7796 occupation numbers 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 ( 1025 PWs) bands (ev): -5.5382 -5.5377 1.1947 1.2621 3.1292 3.3005 3.5270 3.5457 6.8535 6.9251 7.8977 7.9879 9.1498 9.1806 9.3356 9.3371 occupation numbers 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 ( 1015 PWs) bands (ev): -5.7126 -5.7121 1.6455 1.7603 2.9840 3.2066 4.2395 4.2708 7.1278 7.2361 8.1001 8.1235 8.2045 8.2263 9.4662 9.4968 occupation numbers 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 ( 1040 PWs) bands (ev): -5.0676 -5.0665 0.2789 0.3910 2.0506 2.2880 3.1304 3.2860 7.2369 7.3758 7.9767 8.0702 8.7664 8.8106 10.3195 10.4832 occupation numbers 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 ( 1026 PWs) bands (ev): -4.5482 -4.5475 -0.6169 -0.5065 1.5419 1.7716 2.7374 2.8719 7.4589 7.6176 8.1069 8.1467 9.5825 9.7137 10.7117 10.8467 occupation numbers 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 ( 1022 PWs) bands (ev): -4.9406 -4.9397 -0.3328 -0.2803 2.6428 2.8168 3.2597 3.2946 6.7347 6.7867 8.2119 8.2462 9.1776 9.1807 9.9814 10.0581 occupation numbers 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 ( 1030 PWs) bands (ev): -5.1451 -5.1440 0.1130 0.1872 2.3887 2.5641 3.7861 3.8097 6.9500 7.0170 8.4984 8.5051 8.6303 8.6364 10.3514 10.4514 occupation numbers 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 ( 1040 PWs) bands (ev): -5.0676 -5.0665 0.2789 0.3910 2.0506 2.2880 3.1304 3.2860 7.2369 7.3758 7.9767 8.0702 8.7664 8.8106 10.3195 10.4832 occupation numbers 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 ( 1035 PWs) bands (ev): -4.7308 -4.7302 -0.2282 -0.1528 2.0379 2.2243 2.7028 2.7351 6.2229 6.2297 7.3437 7.4373 10.5057 10.5588 10.9967 11.0089 occupation numbers 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 ( 1033 PWs) bands (ev): -4.3205 -4.3201 -0.7564 -0.6543 1.6046 1.8694 2.0877 2.2428 6.9046 6.9694 7.3069 7.4106 10.1781 10.2847 12.1234 12.3309 occupation numbers 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 ( 1030 PWs) bands (ev): -4.2257 -4.2246 -0.8259 -0.6782 1.1230 1.3849 2.1650 2.2769 7.3354 7.4414 9.1573 9.3231 9.6345 9.7115 9.9984 10.0739 occupation numbers 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 ( 1026 PWs) bands (ev): -4.5482 -4.5475 -0.6169 -0.5065 1.5419 1.7716 2.7374 2.8719 7.4589 7.6176 8.1069 8.1467 9.5825 9.7137 10.7117 10.8467 occupation numbers 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 ( 1027 PWs) bands (ev): -4.6868 -4.6860 -0.8303 -0.7786 2.3429 2.4986 3.3885 3.4129 6.7221 6.7733 8.2616 8.2685 8.8586 8.8591 11.5981 11.7796 occupation numbers 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 ( 1026 PWs) bands (ev): -4.5482 -4.5475 -0.6169 -0.5065 1.5419 1.7716 2.7374 2.8719 7.4589 7.6176 8.1069 8.1468 9.5825 9.7137 10.7117 10.8467 occupation numbers 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 ( 1033 PWs) bands (ev): -4.3205 -4.3201 -0.7564 -0.6543 1.6046 1.8694 2.0877 2.2428 6.9046 6.9694 7.3069 7.4106 10.1781 10.2847 12.1234 12.3309 occupation numbers 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 ( 1033 PWs) bands (ev): -4.1899 -4.1889 -0.9791 -0.9076 1.6239 1.7943 2.4379 2.4635 5.9362 5.9487 6.9138 7.0126 12.2769 12.3585 12.5586 12.5676 occupation numbers 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 ( 1036 PWs) bands (ev): -4.3712 -4.3711 -0.7868 -0.6678 1.2715 1.4935 2.8174 2.8373 6.3851 6.3905 9.1830 9.3412 10.2185 10.2330 10.5591 10.5644 occupation numbers 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 ( 1026 PWs) bands (ev): -4.5482 -4.5475 -0.6169 -0.5065 1.5419 1.7716 2.7374 2.8719 7.4589 7.6176 8.1069 8.1468 9.5825 9.7137 10.7117 10.8467 occupation numbers 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 ( 1029 PWs) bands (ev): -4.6251 -4.6241 -0.4459 -0.2979 1.2172 1.4646 3.2539 3.2719 6.8207 6.8233 9.7156 9.7528 9.9816 10.0338 10.1662 10.3688 occupation numbers 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 ( 1030 PWs) bands (ev): -4.2257 -4.2246 -0.8259 -0.6782 1.1230 1.3849 2.1650 2.2769 7.3354 7.4414 9.1573 9.3231 9.6345 9.7115 9.9984 10.0739 occupation numbers 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 5.1224 ev ! total energy = -24.97350713 Ry Harris-Foulkes estimate = -24.97350712 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 4.20473383 Ry hartree contribution = 1.16576178 Ry xc contribution = -14.82568526 Ry ewald contribution = -15.51831748 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file AlSb.save init_run : 7.37s CPU 25.05s WALL ( 1 calls) electrons : 12.99s CPU 16.39s WALL ( 1 calls) Called by init_run: wfcinit : 0.77s CPU 3.36s WALL ( 1 calls) potinit : 0.33s CPU 2.26s WALL ( 1 calls) Called by electrons: c_bands : 9.45s CPU 10.04s WALL ( 9 calls) sum_band : 2.03s CPU 2.92s WALL ( 9 calls) v_of_rho : 0.14s CPU 1.60s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.12s CPU 1.02s WALL ( 9 calls) newd : 0.66s CPU 1.00s WALL ( 9 calls) mix_rho : 0.73s CPU 1.36s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.04s WALL ( 836 calls) cegterg : 8.85s CPU 9.04s WALL ( 396 calls) Called by sum_band: sum_band:bec : 0.03s CPU 0.16s WALL ( 396 calls) addusdens : 0.18s CPU 0.28s WALL ( 9 calls) Called by *egterg: h_psi : 6.21s CPU 6.96s WALL ( 1294 calls) s_psi : 0.19s CPU 0.40s WALL ( 1294 calls) g_psi : 0.01s CPU 0.01s WALL ( 854 calls) cdiaghg : 1.01s CPU 1.40s WALL ( 1206 calls) cegterg:over : 0.61s CPU 0.44s WALL ( 854 calls) cegterg:upda : 0.03s CPU 0.04s WALL ( 854 calls) cegterg:last : 0.01s CPU 0.02s WALL ( 396 calls) Called by h_psi: h_psi:vloc : 5.16s CPU 5.59s WALL ( 1294 calls) h_psi:vnl : 1.05s CPU 1.36s WALL ( 1294 calls) add_vuspsi : 0.06s CPU 0.26s WALL ( 1294 calls) General routines calbec : 1.43s CPU 1.12s WALL ( 1690 calls) fft : 0.85s CPU 2.24s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 6.02s CPU 6.45s WALL ( 76296 calls) interpolate : 0.18s CPU 0.20s WALL ( 72 calls) Parallel routines fft_scatter : 5.09s CPU 5.37s WALL ( 76641 calls) PWSCF : 0m24.95s CPU 1m13.53s WALL This run was terminated on: 22:10:54 25Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=