Program PWSCF v.5.1.1 starts on 23Jul2015 at 17:58:38 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 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 43 43 12 1423 1423 218 Max 44 44 13 1426 1426 223 Sum 2073 2073 593 68353 68353 10543 bravais-lattice index = 14 lattice parameter (alat) = 11.5531 a.u. unit-cell volume = 1432.3574 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 11.553091 celldm(2)= 1.000000 celldm(3)= 0.947227 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.195899 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.195899 0.980624 0.000000 ) a(3) = ( 0.000000 0.000000 0.947227 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.199769 -0.000000 ) b(2) = ( 0.000000 1.019759 -0.000000 ) b(3) = ( 0.000000 0.000000 1.055713 ) PseudoPot. # 1 for La read from file: /home/autes/Pseudo/La.rel-pbe-n-nc.UPF MD5 check sum: 6f08dcd1d72f485b2e849640f263b2b9 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1253 points, 6 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 l(5) = 3 l(6) = 3 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 La 3.00 138.90550 La( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( -0.4736136 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4736136 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2639282), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5278564), wk = 0.0156250 k( 4) = ( 0.0000000 0.2549397 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2549397 0.2639282), wk = 0.0625000 k( 6) = ( 0.0000000 0.2549397 -0.5278564), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5098793 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5098793 0.2639282), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5098793 -0.5278564), wk = 0.0156250 k( 10) = ( 0.2500000 0.0499423 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0499423 0.2639282), wk = 0.0625000 k( 12) = ( 0.2500000 0.0499423 -0.5278564), wk = 0.0312500 k( 13) = ( 0.2500000 0.3048820 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.3048820 0.2639282), wk = 0.0625000 k( 15) = ( 0.2500000 0.3048820 -0.5278564), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4599370 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4599370 0.2639282), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4599370 -0.5278564), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2049974 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2049974 0.2639282), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2049974 -0.5278564), wk = 0.0312500 k( 22) = ( -0.5000000 -0.0998846 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.0998846 0.2639282), wk = 0.0312500 k( 24) = ( -0.5000000 -0.0998846 -0.5278564), wk = 0.0156250 k( 25) = ( -0.5000000 0.1550550 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.1550550 0.2639282), wk = 0.0625000 k( 27) = ( -0.5000000 0.1550550 -0.5278564), wk = 0.0312500 k( 28) = ( -0.5000000 -0.6097640 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.6097640 0.2639282), wk = 0.0312500 k( 30) = ( -0.5000000 -0.6097640 -0.5278564), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 68353 G-vectors FFT dimensions: ( 54, 54, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 376, 32) NL pseudopotentials 0.50 Mb ( 188, 176) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1425) G-vector shells 0.01 Mb ( 734) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 376, 128) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 0.17 Mb ( 176, 2, 32) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 23.95656, renormalised to 24.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 43.7 secs per-process dynamical memory: 30.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 3.1 total cpu time spent up to now is 61.1 secs total energy = -41.32788748 Ry Harris-Foulkes estimate = -41.33743213 Ry estimated scf accuracy < 0.05028367 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 67.1 secs total energy = -41.32725131 Ry Harris-Foulkes estimate = -41.33037696 Ry estimated scf accuracy < 0.01781750 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-05, avg # of iterations = 1.9 total cpu time spent up to now is 73.2 secs total energy = -41.32856061 Ry Harris-Foulkes estimate = -41.32894443 Ry estimated scf accuracy < 0.00271108 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 5.0 total cpu time spent up to now is 83.6 secs total energy = -41.32923559 Ry Harris-Foulkes estimate = -41.32967162 Ry estimated scf accuracy < 0.00073714 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 3.07E-06, avg # of iterations = 5.3 total cpu time spent up to now is 94.9 secs total energy = -41.32940216 Ry Harris-Foulkes estimate = -41.32993343 Ry estimated scf accuracy < 0.00118522 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.07E-06, avg # of iterations = 2.1 total cpu time spent up to now is 102.2 secs total energy = -41.32960729 Ry Harris-Foulkes estimate = -41.32960911 Ry estimated scf accuracy < 0.00001400 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.83E-08, avg # of iterations = 5.3 total cpu time spent up to now is 113.7 secs total energy = -41.32963145 Ry Harris-Foulkes estimate = -41.32963733 Ry estimated scf accuracy < 0.00003379 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.83E-08, avg # of iterations = 1.0 total cpu time spent up to now is 119.3 secs total energy = -41.32962292 Ry Harris-Foulkes estimate = -41.32963235 Ry estimated scf accuracy < 0.00001856 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.83E-08, avg # of iterations = 3.0 total cpu time spent up to now is 127.4 secs total energy = -41.32962823 Ry Harris-Foulkes estimate = -41.32962862 Ry estimated scf accuracy < 0.00000087 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.61E-09, avg # of iterations = 4.7 total cpu time spent up to now is 137.9 secs total energy = -41.32962883 Ry Harris-Foulkes estimate = -41.32962882 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.26E-11, avg # of iterations = 7.0 total cpu time spent up to now is 150.8 secs total energy = -41.32962887 Ry Harris-Foulkes estimate = -41.32962889 Ry estimated scf accuracy < 0.00000009 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.26E-11, avg # of iterations = 3.2 total cpu time spent up to now is 158.8 secs total energy = -41.32962885 Ry Harris-Foulkes estimate = -41.32962888 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.26E-11, avg # of iterations = 2.7 total cpu time spent up to now is 166.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8509 PWs) bands (ev): -1.6434 -1.6434 0.5700 0.5700 1.4774 1.4774 3.1933 3.1933 3.4171 3.4171 4.0101 4.0101 4.2826 4.2826 4.3295 4.3295 4.5310 4.5310 4.7739 4.7739 4.8658 4.8658 5.1340 5.1340 5.4374 5.4374 6.7694 6.7694 7.1102 7.1103 7.2247 7.2247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2639 ( 8535 PWs) bands (ev): -1.3505 -1.3505 0.2804 0.2804 1.6158 1.6158 2.0125 2.0125 3.6536 3.6536 4.1586 4.1586 4.4264 4.4264 4.4892 4.4892 4.7079 4.7079 5.1873 5.1873 5.5253 5.5253 5.5427 5.5427 5.9448 5.9448 6.7184 6.7185 6.7803 6.7804 6.8375 6.8398 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5279 ( 8520 PWs) bands (ev): -0.5734 -0.5734 -0.5734 -0.5734 1.6796 1.6796 1.6796 1.6796 3.9053 3.9053 3.9053 3.9053 4.5137 4.5137 4.5137 4.5137 5.4681 5.4681 5.4681 5.4681 5.5665 5.5665 5.5665 5.5665 6.3279 6.3279 6.3279 6.3279 6.5021 6.5021 6.5021 6.5021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2549-0.0000 ( 8529 PWs) bands (ev): -1.4316 -1.4316 0.4306 0.4306 1.7700 1.7700 2.8370 2.8370 3.3883 3.3883 3.8605 3.8605 4.0456 4.0456 4.2008 4.2008 4.4930 4.4930 4.8196 4.8196 5.0460 5.0460 5.3875 5.3875 5.9131 5.9131 6.4373 6.4373 6.8749 6.8749 7.0512 7.0514 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2549 0.2639 ( 8536 PWs) bands (ev): -1.1661 -1.1661 0.2733 0.2733 1.6992 1.6992 1.9341 1.9341 3.7449 3.7449 4.0296 4.0296 4.3959 4.3959 4.4494 4.4494 4.6793 4.6793 5.0005 5.0005 5.3987 5.3987 5.4849 5.4849 6.1633 6.1633 6.3306 6.3306 6.4307 6.4307 6.8675 6.8675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2549-0.5279 ( 8558 PWs) bands (ev): -0.4600 -0.4600 -0.4570 -0.4570 1.6661 1.6661 1.6709 1.6709 3.8989 3.8989 3.9220 3.9220 4.5753 4.5753 4.5907 4.5907 5.2439 5.2439 5.2557 5.2557 5.5298 5.5298 5.5443 5.5443 5.9705 5.9705 6.0262 6.0262 6.4722 6.4722 6.5179 6.5179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5099 0.0000 ( 8538 PWs) bands (ev): -1.1585 -1.1585 0.2248 0.2248 2.2817 2.2817 2.6136 2.6136 3.1193 3.1193 3.7420 3.7420 3.8138 3.8138 3.9225 3.9225 4.3156 4.3156 4.8223 4.8223 5.4277 5.4277 5.8720 5.8720 6.1414 6.1414 6.2488 6.2488 6.5017 6.5017 6.7983 6.7984 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 0.0123 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5099 0.2639 ( 8540 PWs) bands (ev): -0.9409 -0.9409 0.2150 0.2150 1.6712 1.6712 2.0966 2.0966 3.9039 3.9039 3.9266 3.9266 3.9697 3.9697 4.3618 4.3618 4.7991 4.7991 4.8662 4.8662 5.0181 5.0181 5.3922 5.3922 6.1357 6.1357 6.4588 6.4588 6.4973 6.4973 6.8776 6.8777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5099-0.5279 ( 8552 PWs) bands (ev): -0.3411 -0.3411 -0.3411 -0.3411 1.6972 1.6972 1.6972 1.6972 4.0138 4.0138 4.0138 4.0138 4.3983 4.3983 4.3983 4.3983 5.0454 5.0454 5.0454 5.0454 5.1584 5.1584 5.1584 5.1584 6.2475 6.2475 6.2475 6.2475 6.4862 6.4862 6.4862 6.4862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0499-0.0000 ( 8529 PWs) bands (ev): -1.4316 -1.4316 0.4306 0.4306 1.7700 1.7700 2.8370 2.8370 3.3883 3.3883 3.8605 3.8605 4.0456 4.0456 4.2008 4.2008 4.4930 4.4930 4.8196 4.8196 5.0460 5.0460 5.3875 5.3875 5.9131 5.9131 6.4373 6.4373 6.8749 6.8749 7.0513 7.0513 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0499 0.2639 ( 8536 PWs) bands (ev): -1.1661 -1.1661 0.2733 0.2733 1.6992 1.6992 1.9341 1.9341 3.7449 3.7449 4.0296 4.0296 4.3959 4.3959 4.4494 4.4494 4.6793 4.6793 5.0005 5.0005 5.3987 5.3987 5.4849 5.4849 6.1633 6.1633 6.3306 6.3306 6.4307 6.4307 6.8675 6.8675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0499-0.5279 ( 8558 PWs) bands (ev): -0.4600 -0.4600 -0.4570 -0.4570 1.6661 1.6661 1.6709 1.6709 3.8989 3.8989 3.9220 3.9220 4.5753 4.5753 4.5907 4.5907 5.2439 5.2439 5.2557 5.2557 5.5298 5.5298 5.5443 5.5443 5.9705 5.9705 6.0262 6.0262 6.4722 6.4722 6.5179 6.5179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3049-0.0000 ( 8558 PWs) bands (ev): -1.2300 -1.2300 0.2606 0.2606 2.2010 2.2010 2.4709 2.4709 3.3097 3.3097 3.5800 3.5800 4.1379 4.1379 4.2574 4.2574 4.5568 4.5568 4.7759 4.7759 5.4655 5.4655 5.5818 5.5818 5.9537 5.9537 6.6621 6.6622 6.7251 6.7251 6.8735 6.8736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3049 0.2639 ( 8540 PWs) bands (ev): -1.0032 -1.0032 0.1938 0.1938 1.6449 1.6449 2.1063 2.1063 3.8410 3.8410 4.0056 4.0056 4.1905 4.1905 4.7459 4.7459 4.9665 4.9665 5.0044 5.0044 5.1662 5.1662 5.2109 5.2109 6.1833 6.1833 6.2546 6.2546 6.6911 6.6912 6.8064 6.8064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3049-0.5279 ( 8524 PWs) bands (ev): -0.3921 -0.3921 -0.3921 -0.3921 1.6699 1.6699 1.6699 1.6699 4.4308 4.4308 4.4308 4.4308 4.5064 4.5064 4.5064 4.5064 4.9033 4.9033 4.9033 4.9033 5.3297 5.3297 5.3297 5.3297 6.2563 6.2563 6.2563 6.2564 6.4230 6.4230 6.4230 6.4230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4599 0.0000 ( 8595 PWs) bands (ev): -1.0760 -1.0760 0.3777 0.3777 2.2374 2.2374 2.2582 2.2582 3.0109 3.0109 3.8962 3.8962 4.0631 4.0631 4.2693 4.2693 4.3633 4.3633 5.0378 5.0378 5.2469 5.2469 5.7941 5.7941 6.1265 6.1265 6.3031 6.3031 6.6661 6.6661 7.0064 7.0065 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 0.7908 0.7908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4599 0.2639 ( 8555 PWs) bands (ev): -0.8790 -0.8790 0.2386 0.2386 1.7665 1.7665 2.4499 2.4499 3.2440 3.2440 3.8026 3.8026 4.2648 4.2648 4.4753 4.4753 4.5202 4.5202 5.0839 5.0839 5.2652 5.2652 5.5707 5.5707 6.0768 6.0768 6.5207 6.5207 6.5789 6.5789 6.7891 6.7892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4599-0.5279 ( 8548 PWs) bands (ev): -0.3431 -0.3431 -0.3388 -0.3388 2.0270 2.0270 2.0316 2.0316 3.6316 3.6316 3.6346 3.6346 4.2333 4.2333 4.2615 4.2615 5.2579 5.2579 5.2584 5.2584 5.4851 5.4851 5.5016 5.5016 6.1832 6.1832 6.1986 6.1986 6.5202 6.5202 6.5347 6.5347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2050-0.0000 ( 8582 PWs) bands (ev): -1.3071 -1.3071 0.6250 0.6250 1.7351 1.7351 2.4798 2.4798 3.3635 3.3635 3.6454 3.6454 4.0397 4.0397 4.4385 4.4385 4.6869 4.6869 4.8785 4.8785 5.0199 5.0199 5.6573 5.6573 5.7332 5.7332 6.3536 6.3537 6.7357 6.7357 6.8650 6.8650 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 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2050 0.2639 ( 8565 PWs) bands (ev): -1.0601 -1.0601 0.3295 0.3295 1.9121 1.9121 2.1661 2.1661 3.1753 3.1753 3.6186 3.6186 4.1418 4.1418 4.4347 4.4347 5.1049 5.1049 5.1480 5.1480 5.3888 5.3888 5.6899 5.6899 5.8465 5.8465 6.2662 6.2662 6.5039 6.5039 7.0192 7.0192 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 0.9999 0.9999 0.0743 0.0743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2050-0.5279 ( 8570 PWs) bands (ev): -0.4109 -0.4109 -0.4039 -0.4039 2.0487 2.0487 2.0615 2.0615 3.2229 3.2229 3.2355 3.2355 4.4786 4.4786 4.4976 4.4976 5.3858 5.3858 5.4140 5.4140 5.6142 5.6142 5.6560 5.6560 6.1538 6.1538 6.1624 6.1624 6.4781 6.4781 6.5349 6.5349 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0999 0.0000 ( 8538 PWs) bands (ev): -1.1585 -1.1585 0.2248 0.2248 2.2817 2.2817 2.6136 2.6136 3.1193 3.1193 3.7420 3.7420 3.8138 3.8138 3.9225 3.9225 4.3156 4.3156 4.8223 4.8223 5.4277 5.4277 5.8720 5.8720 6.1414 6.1414 6.2488 6.2488 6.5017 6.5017 6.7983 6.7984 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 0.0123 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0999 0.2639 ( 8540 PWs) bands (ev): -0.9409 -0.9409 0.2150 0.2150 1.6712 1.6712 2.0966 2.0966 3.9039 3.9039 3.9266 3.9266 3.9697 3.9697 4.3618 4.3618 4.7991 4.7991 4.8662 4.8662 5.0181 5.0181 5.3922 5.3922 6.1357 6.1357 6.4588 6.4588 6.4973 6.4973 6.8776 6.8777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0999-0.5279 ( 8552 PWs) bands (ev): -0.3411 -0.3411 -0.3411 -0.3411 1.6972 1.6972 1.6972 1.6972 4.0138 4.0138 4.0138 4.0138 4.3983 4.3983 4.3983 4.3983 5.0454 5.0454 5.0454 5.0454 5.1584 5.1584 5.1584 5.1584 6.2475 6.2475 6.2475 6.2475 6.4862 6.4862 6.4862 6.4862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1551 0.0000 ( 8595 PWs) bands (ev): -1.0760 -1.0760 0.3777 0.3777 2.2374 2.2374 2.2582 2.2582 3.0109 3.0109 3.8962 3.8962 4.0631 4.0631 4.2693 4.2693 4.3633 4.3633 5.0378 5.0378 5.2469 5.2469 5.7941 5.7941 6.1265 6.1265 6.3031 6.3031 6.6661 6.6661 7.0066 7.0068 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 0.7908 0.7908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1551 0.2639 ( 8555 PWs) bands (ev): -0.8790 -0.8790 0.2386 0.2386 1.7665 1.7665 2.4499 2.4499 3.2440 3.2440 3.8026 3.8026 4.2648 4.2648 4.4753 4.4753 4.5202 4.5202 5.0839 5.0839 5.2652 5.2652 5.5707 5.5707 6.0768 6.0768 6.5207 6.5207 6.5788 6.5789 6.7891 6.7891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1551-0.5279 ( 8548 PWs) bands (ev): -0.3431 -0.3431 -0.3388 -0.3388 2.0270 2.0270 2.0316 2.0316 3.6316 3.6316 3.6346 3.6346 4.2333 4.2333 4.2615 4.2615 5.2579 5.2579 5.2584 5.2584 5.4851 5.4851 5.5016 5.5016 6.1832 6.1832 6.1986 6.1986 6.5202 6.5202 6.5347 6.5347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6098 0.0000 ( 8616 PWs) bands (ev): -0.9762 -0.9762 0.5261 0.5261 2.0261 2.0261 2.1950 2.1950 2.7300 2.7300 4.1422 4.1422 4.2501 4.2501 4.8249 4.8249 4.8950 4.8950 5.0257 5.0257 5.0553 5.0553 5.6869 5.6869 5.8652 5.8652 6.2282 6.2282 6.6830 6.6831 6.8309 6.8309 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 0.9999 0.9999 0.0200 0.0200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6098 0.2639 ( 8574 PWs) bands (ev): -0.8042 -0.8042 0.2412 0.2412 2.1886 2.1886 2.2871 2.2871 3.1134 3.1134 3.8646 3.8646 4.0317 4.0317 4.3394 4.3394 4.9534 4.9534 5.1580 5.1580 5.3917 5.3917 5.7726 5.7726 6.0020 6.0020 6.2991 6.2991 6.6134 6.6134 6.7951 6.7952 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 0.9486 0.9486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6098-0.5279 ( 8528 PWs) bands (ev): -0.3340 -0.3340 -0.3340 -0.3340 2.5415 2.5415 2.5415 2.5415 3.1775 3.1775 3.1775 3.1775 4.0207 4.0207 4.0207 4.0207 5.7596 5.7596 5.7596 5.7596 5.7915 5.7915 5.7915 5.7915 6.0739 6.0739 6.0739 6.0739 6.6745 6.6746 6.6748 6.6749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9795 0.9795 0.9795 0.9795 0.8214 0.8214 0.8214 0.8214 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8122 ev ! total energy = -41.32962886 Ry Harris-Foulkes estimate = -41.32962886 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 20.05149283 Ry hartree contribution = 1.22120631 Ry xc contribution = -26.30567055 Ry ewald contribution = -36.29650263 Ry smearing contrib. (-TS) = -0.00015482 Ry convergence has been achieved in 13 iterations Writing output data file LaAl.save init_run : 13.85s CPU 25.87s WALL ( 1 calls) electrons : 120.36s CPU 123.02s WALL ( 1 calls) Called by init_run: wfcinit : 7.00s CPU 8.12s WALL ( 1 calls) potinit : 0.25s CPU 1.48s WALL ( 1 calls) Called by electrons: c_bands : 104.86s CPU 105.62s WALL ( 14 calls) sum_band : 13.55s CPU 13.81s WALL ( 14 calls) v_of_rho : 0.34s CPU 1.20s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.33s CPU 0.79s WALL ( 14 calls) newd : 1.45s CPU 1.70s WALL ( 14 calls) mix_rho : 0.21s CPU 1.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.66s WALL ( 870 calls) cegterg : 98.09s CPU 98.68s WALL ( 420 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.20s WALL ( 420 calls) addusdens : 0.25s CPU 0.25s WALL ( 14 calls) Called by *egterg: h_psi : 77.76s CPU 79.03s WALL ( 1871 calls) s_psi : 4.05s CPU 4.10s WALL ( 1871 calls) g_psi : 0.15s CPU 0.15s WALL ( 1421 calls) cdiaghg : 9.90s CPU 9.72s WALL ( 1811 calls) cegterg:over : 5.33s CPU 4.88s WALL ( 1421 calls) cegterg:upda : 1.22s CPU 1.74s WALL ( 1421 calls) cegterg:last : 0.78s CPU 0.98s WALL ( 500 calls) Called by h_psi: h_psi:vloc : 63.07s CPU 63.72s WALL ( 1871 calls) h_psi:vnl : 14.59s CPU 15.11s WALL ( 1871 calls) add_vuspsi : 5.05s CPU 5.78s WALL ( 1871 calls) General routines calbec : 12.26s CPU 11.92s WALL ( 2291 calls) fft : 0.53s CPU 1.49s WALL ( 268 calls) fftw : 69.37s CPU 69.87s WALL ( 208296 calls) Parallel routines fft_scatter : 40.06s CPU 40.02s WALL ( 208564 calls) PWSCF : 2m19.69s CPU 2m59.84s WALL This run was terminated on: 18: 1:37 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=