Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:25:41 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 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 18 6 415 301 56 Max 24 19 7 418 318 58 Sum 745 595 199 13323 9841 1807 bravais-lattice index = 14 lattice parameter (alat) = 8.5987 a.u. unit-cell volume = 449.5543 (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 = 30.0000 Ry charge density cutoff = 144.0000 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)= 8.598692 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 Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Al read from file: /home/autes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e 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, 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 Bi 5.00 208.98040 Bi( 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: 13323 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 9841 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 86, 16) NL pseudopotentials 0.03 Mb ( 43, 50) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.00 Mb ( 418) G-vector shells 0.00 Mb ( 150) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 86, 64) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.02 Mb ( 50, 2, 16) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 7.99688, renormalised to 8.00000 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 29.9 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 2.3 total cpu time spent up to now is 5.0 secs total energy = -16.16453497 Ry Harris-Foulkes estimate = -16.16467070 Ry estimated scf accuracy < 0.01754498 Ry iteration # 2 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 5.6 secs total energy = -16.16440669 Ry Harris-Foulkes estimate = -16.16465134 Ry estimated scf accuracy < 0.00850914 Ry iteration # 3 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 1.0 total cpu time spent up to now is 6.2 secs total energy = -16.16459432 Ry Harris-Foulkes estimate = -16.16460069 Ry estimated scf accuracy < 0.00005542 Ry iteration # 4 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.93E-07, avg # of iterations = 4.2 total cpu time spent up to now is 7.2 secs total energy = -16.16462725 Ry Harris-Foulkes estimate = -16.16461540 Ry estimated scf accuracy < 0.00005093 Ry iteration # 5 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.37E-07, avg # of iterations = 2.1 total cpu time spent up to now is 8.0 secs total energy = -16.16458203 Ry Harris-Foulkes estimate = -16.16467289 Ry estimated scf accuracy < 0.00020266 Ry iteration # 6 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.37E-07, avg # of iterations = 2.0 total cpu time spent up to now is 8.7 secs total energy = -16.16460622 Ry Harris-Foulkes estimate = -16.16460662 Ry estimated scf accuracy < 0.00000336 Ry iteration # 7 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.19E-08, avg # of iterations = 2.0 total cpu time spent up to now is 9.4 secs total energy = -16.16460670 Ry Harris-Foulkes estimate = -16.16460674 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.63E-10, avg # of iterations = 2.1 total cpu time spent up to now is 10.1 secs total energy = -16.16460673 Ry Harris-Foulkes estimate = -16.16460672 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 30.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 2.0 total cpu time spent up to now is 10.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -7.6034 -7.6034 2.3772 2.3772 3.3596 3.3596 4.4323 4.4323 4.4323 4.4323 6.6723 6.6723 6.7988 6.7988 6.7988 6.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1266 PWs) bands (ev): -7.4660 -7.4660 1.3349 1.3349 2.9211 2.9211 4.1536 4.1586 4.8674 4.8674 6.8933 6.8933 7.1592 7.1889 7.4091 7.4091 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 ( 1251 PWs) bands (ev): -7.1092 -7.1092 -0.2903 -0.2903 2.5417 2.5417 3.7212 3.7271 4.6082 4.6082 7.3172 7.3172 7.5555 7.5928 9.1193 9.1193 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 ( 1239 PWs) bands (ev): -6.7515 -6.7515 -1.3600 -1.3600 2.3178 2.3178 3.4662 3.4688 4.3483 4.3483 7.3734 7.3734 7.5439 7.5560 10.0035 10.0035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1249 0.1249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1266 PWs) bands (ev): -7.4660 -7.4660 1.3349 1.3349 2.9211 2.9211 4.1536 4.1586 4.8674 4.8674 6.8933 6.8933 7.1592 7.1889 7.4091 7.4091 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 ( 1267 PWs) bands (ev): -7.4194 -7.4194 1.2340 1.2340 2.6342 2.6342 3.6907 3.6907 5.7060 5.7060 6.1020 6.1020 7.5631 7.5631 7.8867 7.8867 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 ( 1261 PWs) bands (ev): -7.1323 -7.1317 -0.0472 0.1396 1.9295 2.4306 3.1199 3.1688 5.5886 5.8477 6.3717 6.6433 8.0495 8.2235 8.4882 8.5006 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 ( 1248 PWs) bands (ev): -6.7570 -6.7562 -1.1809 -0.9945 1.4777 2.1120 2.6921 2.8591 5.3428 5.5732 7.0623 7.1720 8.2445 8.2447 8.9336 9.1277 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 ( 1236 PWs) bands (ev): -6.6185 -6.6179 -1.5234 -1.3302 1.2572 1.9060 2.7118 2.9085 5.2510 5.4847 7.2794 7.3064 7.9903 8.0046 10.0955 10.6535 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 ( 1247 PWs) bands (ev): -6.8797 -6.8787 -0.8752 -0.6297 1.3461 2.0595 3.0378 3.2651 5.3577 5.6302 7.3908 7.4543 7.7645 7.7996 9.0071 9.2667 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 ( 1257 PWs) bands (ev): -7.2530 -7.2524 0.3004 0.5785 1.9076 2.6711 3.4830 3.7597 5.3420 5.6599 6.9471 7.0342 7.3018 7.3481 8.2832 8.4347 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 ( 1251 PWs) bands (ev): -7.1092 -7.1092 -0.2903 -0.2903 2.5417 2.5417 3.7212 3.7271 4.6082 4.6082 7.3172 7.3172 7.5555 7.5928 9.1193 9.1193 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 ( 1261 PWs) bands (ev): -7.1323 -7.1317 -0.0472 0.1396 1.9295 2.4306 3.1199 3.1688 5.5886 5.8477 6.3717 6.6433 8.0495 8.2235 8.4882 8.5006 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 ( 1267 PWs) bands (ev): -6.9347 -6.9347 -0.3705 -0.3705 1.7987 1.7987 2.7444 2.7444 5.2466 5.2466 6.1508 6.1508 9.0280 9.0280 9.7516 9.7516 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 ( 1247 PWs) bands (ev): -6.6219 -6.6214 -1.1921 -0.9708 1.0528 1.6458 2.2298 2.3518 5.3511 5.3625 6.2019 6.5658 8.9659 9.1089 9.8722 9.9355 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 ( 1248 PWs) bands (ev): -6.4367 -6.4367 -1.5804 -1.2032 0.3739 1.2068 2.1656 2.3442 5.4344 5.4610 7.7254 8.2764 8.8020 8.8298 9.5131 9.5507 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 ( 1252 PWs) bands (ev): -6.5721 -6.5713 -1.3715 -0.9206 0.3221 1.2251 2.5372 2.7203 5.6553 5.7660 8.1870 8.2124 8.6055 8.7985 9.1317 9.4619 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 ( 1247 PWs) bands (ev): -6.8797 -6.8787 -0.8752 -0.6297 1.3461 2.0595 3.0378 3.2651 5.3577 5.6302 7.3908 7.4543 7.7645 7.7996 9.0071 9.2667 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 ( 1239 PWs) bands (ev): -6.7515 -6.7515 -1.3600 -1.3600 2.3178 2.3178 3.4662 3.4688 4.3483 4.3483 7.3734 7.3734 7.5439 7.5560 10.0035 10.0035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1249 0.1249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1248 PWs) bands (ev): -6.7570 -6.7562 -1.1809 -0.9945 1.4776 2.1119 2.6921 2.8591 5.3428 5.5732 7.0623 7.1720 8.2445 8.2447 8.9336 9.1277 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 ( 1247 PWs) bands (ev): -6.6219 -6.6214 -1.1921 -0.9708 1.0528 1.6458 2.2298 2.3518 5.3511 5.3625 6.2019 6.5658 8.9659 9.1089 9.8722 9.9355 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 ( 1254 PWs) bands (ev): -6.4287 -6.4287 -1.4691 -1.4691 1.3202 1.3202 2.2199 2.2199 4.9030 4.9030 5.3742 5.3742 10.6061 10.6061 11.6451 11.6452 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 ( 1248 PWs) bands (ev): -6.3403 -6.3398 -1.6788 -1.4574 0.7244 1.3144 1.9410 2.0700 5.0936 5.1290 5.9080 6.2553 10.2114 10.4178 11.1592 11.1958 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 ( 1248 PWs) bands (ev): -6.4367 -6.4367 -1.5804 -1.2031 0.3739 1.2068 2.1656 2.3442 5.4344 5.4610 7.7254 8.2764 8.8020 8.8298 9.5131 9.5507 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 ( 1236 PWs) bands (ev): -6.6185 -6.6179 -1.5234 -1.3302 1.2572 1.9060 2.7118 2.9085 5.2510 5.4847 7.2794 7.3064 7.9903 8.0046 10.0955 10.6535 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 ( 1261 PWs) bands (ev): -7.1323 -7.1317 -0.0472 0.1396 1.9295 2.4306 3.1199 3.1688 5.5886 5.8477 6.3717 6.6433 8.0495 8.2235 8.4882 8.5006 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 ( 1257 PWs) bands (ev): -7.2530 -7.2524 0.3004 0.5785 1.9076 2.6711 3.4830 3.7597 5.3420 5.6599 6.9471 7.0342 7.3018 7.3481 8.2832 8.4347 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 ( 1256 PWs) bands (ev): -6.8261 -6.8250 -0.8322 -0.5173 1.0691 1.8979 2.3968 2.8751 5.9726 6.4268 6.4778 6.7656 7.9106 8.0721 8.9222 9.4934 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 ( 1234 PWs) bands (ev): -6.5304 -6.5299 -1.4593 -1.0986 0.5696 1.4389 2.0462 2.4709 6.0152 6.4810 7.0136 7.2870 8.2885 8.7111 9.3251 9.8404 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 ( 1248 PWs) bands (ev): -6.7570 -6.7562 -1.1809 -0.9945 1.4776 2.1119 2.6921 2.8591 5.3428 5.5732 7.0623 7.1720 8.2445 8.2447 8.9336 9.1277 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 ( 1247 PWs) bands (ev): -6.8797 -6.8787 -0.8752 -0.6297 1.3461 2.0595 3.0378 3.2651 5.3577 5.6302 7.3908 7.4543 7.7645 7.7996 9.0071 9.2667 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 ( 1256 PWs) bands (ev): -6.8261 -6.8250 -0.8322 -0.5173 1.0691 1.8979 2.3968 2.8751 5.9726 6.4268 6.4778 6.7656 7.9106 8.0721 8.9222 9.4934 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 ( 1247 PWs) bands (ev): -6.6219 -6.6214 -1.1921 -0.9708 1.0528 1.6458 2.2298 2.3518 5.3511 5.3625 6.2019 6.5658 8.9659 9.1089 9.8722 9.9355 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 ( 1235 PWs) bands (ev): -6.4037 -6.4034 -1.5664 -1.2527 0.6170 1.4021 1.6620 1.9583 5.8213 6.0165 6.2980 6.6377 8.7483 9.0902 10.3190 10.9997 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 ( 1241 PWs) bands (ev): -6.3610 -6.3604 -1.6287 -1.1746 0.2024 1.1639 1.5857 1.9296 6.1454 6.5199 7.7091 8.2600 8.3070 8.5479 8.9292 9.1009 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 ( 1234 PWs) bands (ev): -6.5304 -6.5299 -1.4593 -1.0986 0.5696 1.4389 2.0462 2.4709 6.0152 6.4810 7.0136 7.2870 8.2885 8.7111 9.3251 9.8404 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 ( 1236 PWs) bands (ev): -6.6185 -6.6179 -1.5234 -1.3302 1.2572 1.9060 2.7118 2.9085 5.2510 5.4847 7.2794 7.3064 7.9903 8.0046 10.0955 10.6535 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 ( 1234 PWs) bands (ev): -6.5304 -6.5299 -1.4593 -1.0986 0.5696 1.4389 2.0462 2.4709 6.0152 6.4810 7.0136 7.2870 8.2885 8.7111 9.3251 9.8404 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 ( 1235 PWs) bands (ev): -6.4037 -6.4034 -1.5664 -1.2527 0.6170 1.4021 1.6620 1.9583 5.8213 6.0165 6.2980 6.6377 8.7483 9.0902 10.3190 10.9997 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 ( 1248 PWs) bands (ev): -6.3403 -6.3398 -1.6788 -1.4574 0.7244 1.3144 1.9410 2.0700 5.0936 5.1290 5.9080 6.2553 10.2114 10.4178 11.1592 11.1958 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 ( 1248 PWs) bands (ev): -6.4367 -6.4367 -1.5804 -1.2031 0.3739 1.2068 2.1656 2.3442 5.4344 5.4610 7.7254 8.2764 8.8020 8.8298 9.5131 9.5507 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 ( 1234 PWs) bands (ev): -6.5304 -6.5299 -1.4593 -1.0986 0.5696 1.4389 2.0462 2.4709 6.0152 6.4810 7.0136 7.2870 8.2885 8.7111 9.3251 9.8404 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 ( 1252 PWs) bands (ev): -6.5721 -6.5713 -1.3715 -0.9206 0.3221 1.2251 2.5372 2.7203 5.6553 5.7660 8.1870 8.2124 8.6055 8.7985 9.1317 9.4619 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 ( 1241 PWs) bands (ev): -6.3610 -6.3604 -1.6287 -1.1746 0.2024 1.1639 1.5857 1.9296 6.1454 6.5199 7.7091 8.2600 8.3070 8.5479 8.9292 9.1009 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 4.3218 ev ! total energy = -16.16460673 Ry Harris-Foulkes estimate = -16.16460673 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 2.62821042 Ry hartree contribution = 1.22897551 Ry xc contribution = -5.22426953 Ry ewald contribution = -14.79750553 Ry smearing contrib. (-TS) = -0.00001760 Ry convergence has been achieved in 9 iterations Writing output data file AlBi.save init_run : 0.60s CPU 1.32s WALL ( 1 calls) electrons : 7.47s CPU 7.80s WALL ( 1 calls) Called by init_run: wfcinit : 0.25s CPU 0.43s WALL ( 1 calls) potinit : 0.04s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 6.04s CPU 6.16s WALL ( 10 calls) sum_band : 1.08s CPU 1.14s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.10s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.04s CPU 0.07s WALL ( 10 calls) newd : 0.23s CPU 0.25s WALL ( 10 calls) mix_rho : 0.05s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 924 calls) cegterg : 5.68s CPU 5.82s WALL ( 440 calls) Called by sum_band: sum_band:bec : 0.05s CPU 0.07s WALL ( 440 calls) addusdens : 0.04s CPU 0.05s WALL ( 10 calls) Called by *egterg: h_psi : 4.13s CPU 4.72s WALL ( 1487 calls) s_psi : 0.21s CPU 0.23s WALL ( 1487 calls) g_psi : 0.00s CPU 0.01s WALL ( 1003 calls) cdiaghg : 0.68s CPU 0.73s WALL ( 1399 calls) cegterg:over : 0.15s CPU 0.15s WALL ( 1003 calls) cegterg:upda : 0.02s CPU 0.03s WALL ( 1003 calls) cegterg:last : 0.01s CPU 0.02s WALL ( 440 calls) Called by h_psi: h_psi:vloc : 3.77s CPU 4.35s WALL ( 1487 calls) h_psi:vnl : 0.36s CPU 0.37s WALL ( 1487 calls) add_vuspsi : 0.15s CPU 0.16s WALL ( 1487 calls) General routines calbec : 0.28s CPU 0.26s WALL ( 1927 calls) fft : 0.08s CPU 0.18s WALL ( 304 calls) ffts : 0.03s CPU 0.02s WALL ( 80 calls) fftw : 4.43s CPU 4.99s WALL ( 86968 calls) interpolate : 0.04s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 3.43s CPU 3.68s WALL ( 87352 calls) PWSCF : 10.95s CPU 13.62s WALL This run was terminated on: 14:25:55 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=