Program PWSCF v.5.1.1 starts on 18Jul2015 at 15:33:35 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 9 9 2 275 257 38 Max 10 10 3 284 274 49 Sum 475 451 139 13429 12661 2177 bravais-lattice index = 14 lattice parameter (alat) = 7.5192 a.u. unit-cell volume = 601.1570 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 29.0000 Ry charge density cutoff = 121.0000 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)= 7.519220 celldm(2)= 1.000000 celldm(3)= 1.632822 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 1.632822 ) 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 0.612437 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 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 As 5.00 74.92160 As( 1.00) Al 3.00 26.98150 Al( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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 ) ( 0 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) = ( 1 1 0 ) ( 0 -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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -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 ) 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1531091), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3062183), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1531091), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3062183), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1531091), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3062183), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1531091), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3062183), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1531091), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3062183), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1531091), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3062183), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1531091), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3062183), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1531091), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3062183), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1531091), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3062183), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1531091), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3062183), wk = 0.0234375 k( 31) = ( 0.0000000 -0.1443376 0.1531091), wk = 0.0234375 k( 32) = ( 0.0000000 -0.2886751 0.1531091), wk = 0.0234375 k( 33) = ( 0.0000000 -0.4330127 0.1531091), wk = 0.0234375 k( 34) = ( -0.1250000 -0.3608439 0.1531091), wk = 0.0468750 k( 35) = ( -0.1250000 -0.5051815 0.1531091), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 -0.1250000 0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 -0.3750000 0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 -0.2500000 0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 -0.3750000 0.2500000), wk = 0.0468750 Dense grid: 13429 G-vectors FFT dimensions: ( 27, 27, 45) Smooth grid: 12661 G-vectors FFT dimensions: ( 25, 25, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 82, 24) NL pseudopotentials 0.04 Mb ( 41, 56) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 282) G-vector shells 0.00 Mb ( 134) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 82, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 56, 2, 24) Arrays for rho mixing 0.09 Mb ( 729, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 15.99502, renormalised to 16.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 36.6 secs per-process dynamical memory: 16.9 Mb Self-consistent Calculation iteration # 1 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.44E-04, avg # of iterations = 1.6 total cpu time spent up to now is 41.9 secs total energy = -51.13009396 Ry Harris-Foulkes estimate = -51.15606212 Ry estimated scf accuracy < 0.12023828 Ry iteration # 2 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.51E-04, avg # of iterations = 1.0 total cpu time spent up to now is 43.5 secs total energy = -51.12416741 Ry Harris-Foulkes estimate = -51.13386785 Ry estimated scf accuracy < 0.04043301 Ry iteration # 3 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-04, avg # of iterations = 2.3 total cpu time spent up to now is 45.2 secs total energy = -51.12824692 Ry Harris-Foulkes estimate = -51.12930404 Ry estimated scf accuracy < 0.00376239 Ry iteration # 4 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-05, avg # of iterations = 3.8 total cpu time spent up to now is 47.2 secs total energy = -51.12875046 Ry Harris-Foulkes estimate = -51.12954092 Ry estimated scf accuracy < 0.00183931 Ry iteration # 5 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 1.1 total cpu time spent up to now is 48.4 secs total energy = -51.12880082 Ry Harris-Foulkes estimate = -51.12891537 Ry estimated scf accuracy < 0.00017872 Ry iteration # 6 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 3.6 total cpu time spent up to now is 50.3 secs total energy = -51.12886022 Ry Harris-Foulkes estimate = -51.12894929 Ry estimated scf accuracy < 0.00017654 Ry iteration # 7 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 2.0 total cpu time spent up to now is 51.6 secs total energy = -51.12888288 Ry Harris-Foulkes estimate = -51.12888369 Ry estimated scf accuracy < 0.00000501 Ry iteration # 8 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-08, avg # of iterations = 2.8 total cpu time spent up to now is 53.1 secs total energy = -51.12888238 Ry Harris-Foulkes estimate = -51.12888384 Ry estimated scf accuracy < 0.00000240 Ry iteration # 9 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 2.1 total cpu time spent up to now is 54.6 secs total energy = -51.12888308 Ry Harris-Foulkes estimate = -51.12888312 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 29.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.45E-10, avg # of iterations = 2.1 total cpu time spent up to now is 56.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1617 PWs) bands (ev): -6.9282 -6.9282 -5.4475 -5.4475 -0.5965 -0.5965 4.0321 4.0321 4.2030 4.2030 4.9034 4.9034 5.1948 5.1948 5.2361 5.2361 6.9412 6.9412 7.3918 7.3918 9.1173 9.1173 9.1376 9.1376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1605 PWs) bands (ev): -6.7698 -6.7698 -5.7563 -5.7563 0.0579 0.0579 3.6235 3.6235 4.1538 4.1538 4.3278 4.3278 4.8602 4.8602 5.0509 5.0509 7.1557 7.1557 8.2539 8.2539 9.2526 9.2526 9.2759 9.2759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3062 ( 1594 PWs) bands (ev): -6.3293 -6.3293 -6.3293 -6.3293 1.6397 1.6397 1.6397 1.6397 4.4772 4.4772 4.4772 4.4772 4.6603 4.6603 4.6603 4.6603 7.7504 7.7504 7.7504 7.7504 9.6939 9.6940 9.6940 9.6940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 1599 PWs) bands (ev): -6.7893 -6.7893 -5.3486 -5.3482 -0.4821 -0.4657 3.0331 3.0720 3.8356 3.8369 4.0119 4.0132 4.8587 4.8597 5.0523 5.0530 7.7314 7.7469 8.2022 8.2142 9.0738 9.0788 9.4766 9.4768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1531 ( 1604 PWs) bands (ev): -6.6337 -6.6337 -5.6455 -5.6452 0.1275 0.1457 3.1246 3.1453 3.2615 3.3007 3.9795 3.9814 4.4448 4.4947 4.7937 4.8011 7.8638 7.8833 8.6872 8.7092 9.1656 9.1762 9.6838 9.6844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3062 ( 1586 PWs) bands (ev): -6.2023 -6.2023 -6.2023 -6.2023 1.5597 1.5597 1.5842 1.5843 3.7290 3.7290 3.7838 3.7838 4.3442 4.3442 4.3504 4.3504 8.3820 8.3820 8.4044 8.4044 9.5122 9.5122 9.5214 9.5214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 1603 PWs) bands (ev): -6.3970 -6.3969 -5.1039 -5.1028 -0.2224 -0.1743 1.5930 1.6533 2.3681 2.3958 3.3423 3.3459 4.3370 4.3690 4.6627 4.6658 7.4890 7.4904 8.6786 8.6933 9.4258 9.4542 9.9269 9.9275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1531 ( 1593 PWs) bands (ev): -6.2517 -6.2517 -5.3578 -5.3572 0.1520 0.1958 1.7850 1.7928 2.0512 2.1243 3.4869 3.4888 4.1837 4.1956 4.4130 4.4151 7.3902 7.3949 8.4096 8.4136 9.0598 9.0601 10.3873 10.3886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3062 ( 1596 PWs) bands (ev): -5.8544 -5.8544 -5.8543 -5.8543 0.9524 0.9524 0.9804 0.9804 3.0787 3.0788 3.1336 3.1336 3.8893 3.8893 3.8939 3.8939 7.8651 7.8651 7.8736 7.8736 9.7298 9.7298 9.7486 9.7486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1575 PWs) bands (ev): -5.8533 -5.8531 -4.8973 -4.8959 -0.2881 -0.2358 0.9397 0.9473 1.2502 1.3483 2.9577 2.9619 3.5364 3.5718 4.3350 4.3366 7.0174 7.0190 8.4095 8.4121 9.1273 9.1473 9.8485 9.8485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 1586 PWs) bands (ev): -5.7331 -5.7330 -5.0606 -5.0597 -0.3183 -0.2889 0.5622 0.5623 1.8975 1.9523 3.1096 3.1120 3.8375 3.8506 4.0775 4.0785 7.0151 7.0176 7.5873 7.5888 8.8847 8.8939 10.3000 10.3217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 1594 PWs) bands (ev): -5.4182 -5.4182 -5.4180 -5.4180 -0.0466 -0.0466 -0.0361 -0.0361 3.2120 3.2120 3.2418 3.2418 3.5390 3.5390 3.5440 3.5440 7.3105 7.3105 7.3157 7.3157 8.7255 8.7255 8.7360 8.7360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 1578 PWs) bands (ev): -5.5041 -5.5041 -4.8960 -4.8960 -0.4391 -0.4391 0.4032 0.4032 1.5143 1.5143 2.8224 2.8224 3.0288 3.0288 4.2150 4.2150 6.8353 6.8353 8.2406 8.2406 9.0285 9.0285 9.7595 9.7595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1531 ( 1578 PWs) bands (ev): -5.4139 -5.4139 -4.9798 -4.9798 -0.5886 -0.5886 -0.0044 -0.0044 2.1876 2.1876 2.9763 2.9763 3.5334 3.5334 3.9431 3.9431 7.0386 7.0386 7.1555 7.1555 9.0725 9.0725 9.6955 9.6955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3062 ( 1572 PWs) bands (ev): -5.1943 -5.1943 -5.1943 -5.1943 -0.5066 -0.5066 -0.5066 -0.5066 3.3239 3.3239 3.3239 3.3239 3.4642 3.4642 3.4642 3.4642 7.1236 7.1236 7.1236 7.1236 8.2674 8.2674 8.2674 8.2674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1599 PWs) bands (ev): -6.5229 -6.5228 -5.1754 -5.1745 -0.2845 -0.2479 2.0623 2.1247 2.6824 2.6873 3.4246 3.4335 4.4637 4.4767 4.6408 4.6519 8.4374 8.4514 8.7984 8.8268 8.9155 8.9204 9.7659 9.7897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1531 ( 1603 PWs) bands (ev): -6.3738 -6.3737 -5.4450 -5.4445 0.1920 0.2294 2.2381 2.2508 2.3541 2.4185 3.4044 3.4117 4.2252 4.2394 4.3980 4.4016 8.2680 8.2735 8.5962 8.6121 9.5314 9.5432 9.8325 9.8330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3062 ( 1588 PWs) bands (ev): -5.9638 -5.9638 -5.9638 -5.9638 1.2190 1.2190 1.2533 1.2533 3.2062 3.2062 3.2714 3.2714 3.7990 3.7990 3.8243 3.8243 8.7736 8.7736 8.8303 8.8303 9.3026 9.3026 9.3066 9.3066 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 1587 PWs) bands (ev): -6.0450 -6.0449 -4.9424 -4.9409 -0.1396 -0.0725 1.2518 1.3008 1.5195 1.5802 2.6315 2.6340 3.8595 3.9032 4.0124 4.0377 8.1034 8.1230 8.8036 8.8339 9.3817 9.4236 9.9729 9.9867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1531 ( 1583 PWs) bands (ev): -5.9137 -5.9136 -5.1439 -5.1430 -0.0373 0.0056 1.0480 1.0493 1.9147 1.9873 2.7233 2.7415 3.6418 3.6434 4.1479 4.1573 7.8008 7.8178 8.6497 8.6748 9.0998 9.1269 9.9641 9.9821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3062 ( 1592 PWs) bands (ev): -5.5622 -5.5622 -5.5620 -5.5620 0.3795 0.3795 0.4065 0.4066 2.9289 2.9289 3.0231 3.0231 3.3877 3.3877 3.4527 3.4527 8.1694 8.1694 8.1902 8.1902 9.4037 9.4037 9.4338 9.4338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 1590 PWs) bands (ev): -5.5339 -5.5337 -4.8731 -4.8720 -0.3050 -0.2749 0.5647 0.5712 1.4561 1.5238 2.2621 2.3133 3.1381 3.1643 3.6616 3.6627 7.8533 7.8755 8.1880 8.2234 9.3968 9.4130 10.2161 10.2604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1531 ( 1577 PWs) bands (ev): -5.4391 -5.4390 -4.9686 -4.9678 -0.4424 -0.4252 0.1685 0.1722 1.9792 2.0365 2.5723 2.6405 3.2728 3.2754 3.7130 3.7248 7.6477 7.6625 8.1055 8.1276 9.2698 9.3078 9.6525 9.6775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3062 ( 1570 PWs) bands (ev): -5.2050 -5.2050 -5.2045 -5.2045 -0.3468 -0.3468 -0.3251 -0.3251 2.6155 2.6155 2.6941 2.6941 3.5923 3.5923 3.6506 3.6506 7.6561 7.6561 7.6703 7.6703 8.8652 8.8652 8.8984 8.8984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 1564 PWs) bands (ev): -5.5611 -5.5609 -4.8524 -4.8509 -0.1054 -0.0482 0.6926 0.7166 1.5831 1.6509 1.7029 1.7242 3.1042 3.1095 3.2970 3.3268 7.7944 7.8002 9.9180 9.9373 10.2064 10.2371 10.3371 10.3930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1531 ( 1580 PWs) bands (ev): -5.4624 -5.4622 -4.9590 -4.9580 -0.2398 -0.2088 0.3580 0.3672 1.7220 1.7302 2.3530 2.4054 2.7928 2.7946 3.7788 3.7949 8.3722 8.3992 8.4240 8.4260 10.0049 10.0633 10.1744 10.1865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3062 ( 1580 PWs) bands (ev): -5.2155 -5.2155 -5.2147 -5.2147 -0.1430 -0.1430 -0.1030 -0.1030 2.1075 2.1075 2.1970 2.1970 3.6153 3.6154 3.6620 3.6620 8.0722 8.0722 8.0852 8.0852 10.0454 10.0454 10.0702 10.0702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 1592 PWs) bands (ev): -5.2187 -5.2183 -4.9373 -4.9366 -0.0148 0.0054 0.3963 0.4087 1.1415 1.1800 2.1140 2.1865 2.7140 2.7145 2.8208 2.8511 7.4381 7.4484 9.9414 9.9774 10.7406 10.8407 11.1810 11.2360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1531 ( 1579 PWs) bands (ev): -5.1642 -5.1639 -4.9621 -4.9615 -0.2544 -0.2412 0.0294 0.0343 1.3121 1.3278 2.4323 2.4345 2.8197 2.8649 3.3701 3.3904 8.0713 8.0737 8.9109 8.9310 9.4267 9.4533 10.1163 10.1303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3062 ( 1576 PWs) bands (ev): -5.0486 -5.0486 -5.0474 -5.0474 -0.3632 -0.3632 -0.3161 -0.3161 1.7491 1.7491 1.8417 1.8417 3.7813 3.7813 3.8233 3.8233 7.8830 7.8830 7.8909 7.8909 9.8740 9.8740 9.9227 9.9227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1443 0.1531 ( 1604 PWs) bands (ev): -6.6337 -6.6337 -5.6455 -5.6452 0.1275 0.1457 3.1246 3.1453 3.2615 3.3007 3.9795 3.9814 4.4448 4.4947 4.7937 4.8011 7.8638 7.8833 8.6872 8.7092 9.1656 9.1762 9.6839 9.6844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2887 0.1531 ( 1593 PWs) bands (ev): -6.2517 -6.2517 -5.3578 -5.3572 0.1520 0.1958 1.7850 1.7928 2.0512 2.1243 3.4869 3.4888 4.1837 4.1956 4.4130 4.4151 7.3902 7.3949 8.4096 8.4136 9.0598 9.0601 10.3873 10.3886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4330 0.1531 ( 1586 PWs) bands (ev): -5.7331 -5.7330 -5.0606 -5.0597 -0.3183 -0.2889 0.5622 0.5623 1.8975 1.9523 3.1096 3.1120 3.8375 3.8506 4.0775 4.0785 7.0151 7.0176 7.5873 7.5888 8.8847 8.8939 10.3001 10.3218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.3608 0.1531 ( 1583 PWs) bands (ev): -5.9137 -5.9136 -5.1439 -5.1430 -0.0373 0.0056 1.0480 1.0493 1.9147 1.9873 2.7233 2.7415 3.6418 3.6434 4.1479 4.1573 7.8008 7.8178 8.6497 8.6748 9.0998 9.1269 9.9641 9.9821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.5052 0.1531 ( 1577 PWs) bands (ev): -5.4391 -5.4390 -4.9686 -4.9678 -0.4424 -0.4252 0.1685 0.1722 1.9792 2.0365 2.5723 2.6405 3.2728 3.2754 3.7130 3.7248 7.6477 7.6625 8.1055 8.1276 9.2698 9.3078 9.6525 9.6775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5699 ev ! total energy = -51.12888309 Ry Harris-Foulkes estimate = -51.12888309 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 7.73685118 Ry hartree contribution = 3.22803521 Ry xc contribution = -28.29422865 Ry ewald contribution = -33.79954083 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file AlAs.save init_run : 4.79s CPU 16.53s WALL ( 1 calls) electrons : 17.07s CPU 19.62s WALL ( 1 calls) Called by init_run: wfcinit : 1.08s CPU 3.10s WALL ( 1 calls) potinit : 0.23s CPU 1.52s WALL ( 1 calls) Called by electrons: c_bands : 14.46s CPU 14.80s WALL ( 11 calls) sum_band : 2.00s CPU 2.31s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.88s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.49s WALL ( 11 calls) newd : 0.38s CPU 0.54s WALL ( 11 calls) mix_rho : 0.24s CPU 1.23s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.08s WALL ( 805 calls) cegterg : 13.93s CPU 14.04s WALL ( 385 calls) Called by sum_band: sum_band:bec : 0.07s CPU 0.15s WALL ( 385 calls) addusdens : 0.05s CPU 0.08s WALL ( 11 calls) Called by *egterg: h_psi : 8.78s CPU 9.79s WALL ( 1316 calls) s_psi : 0.29s CPU 0.48s WALL ( 1316 calls) g_psi : 0.01s CPU 0.02s WALL ( 896 calls) cdiaghg : 2.82s CPU 2.81s WALL ( 1246 calls) cegterg:over : 1.15s CPU 0.92s WALL ( 896 calls) cegterg:upda : 0.05s CPU 0.12s WALL ( 896 calls) cegterg:last : 0.01s CPU 0.06s WALL ( 385 calls) Called by h_psi: h_psi:vloc : 7.10s CPU 7.59s WALL ( 1316 calls) h_psi:vnl : 1.68s CPU 2.18s WALL ( 1316 calls) add_vuspsi : 0.11s CPU 0.33s WALL ( 1316 calls) General routines calbec : 1.96s CPU 2.14s WALL ( 1701 calls) fft : 0.41s CPU 1.45s WALL ( 335 calls) ffts : 0.02s CPU 0.04s WALL ( 88 calls) fftw : 8.23s CPU 8.70s WALL ( 114324 calls) interpolate : 0.09s CPU 0.12s WALL ( 88 calls) Parallel routines fft_scatter : 6.37s CPU 6.50s WALL ( 114747 calls) PWSCF : 26.55s CPU 59.36s WALL This run was terminated on: 15:34:34 18Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=