Program PWSCF v.5.1.1 starts on 27Jun2015 at 3:15:35 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 10 10 3 304 304 49 Max 11 11 4 311 311 56 Sum 499 499 151 14727 14727 2539 bravais-lattice index = 14 lattice parameter (alat) = 7.2509 a.u. unit-cell volume = 537.8488 (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 = 35.0000 Ry charge density cutoff = 138.0000 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)= 7.250879 celldm(2)= 1.000000 celldm(3)= 1.629137 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 1.629137 ) 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 0.613822 ) PseudoPot. # 1 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 PseudoPot. # 2 for P read from file: /home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa 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 1147 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 Al 3.00 26.98150 Al( 1.00) P 5.00 30.97380 P( 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 0.1534554), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3069109), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1534554), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3069109), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1534554), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3069109), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1534554), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3069109), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1534554), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3069109), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1534554), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3069109), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1534554), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3069109), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1534554), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3069109), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1534554), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3069109), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1534554), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3069109), wk = 0.0234375 k( 31) = ( 0.0000000 -0.1443376 0.1534554), wk = 0.0234375 k( 32) = ( 0.0000000 -0.2886751 0.1534554), wk = 0.0234375 k( 33) = ( 0.0000000 -0.4330127 0.1534554), wk = 0.0234375 k( 34) = ( -0.1250000 -0.3608439 0.1534554), wk = 0.0468750 k( 35) = ( -0.1250000 -0.5051815 0.1534554), 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: 14727 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 86, 24) NL pseudopotentials 0.04 Mb ( 43, 56) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 304) G-vector shells 0.00 Mb ( 157) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 86, 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) Initial potential from superposition of free atoms starting charge 15.99515, renormalised to 16.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 55.7 secs per-process dynamical memory: 17.0 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 61.5 secs total energy = -38.34077024 Ry Harris-Foulkes estimate = -38.38988734 Ry estimated scf accuracy < 0.18434982 Ry iteration # 2 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 1.5 total cpu time spent up to now is 63.4 secs total energy = -38.33814966 Ry Harris-Foulkes estimate = -38.35335681 Ry estimated scf accuracy < 0.05226438 Ry iteration # 3 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.27E-04, avg # of iterations = 3.2 total cpu time spent up to now is 65.4 secs total energy = -38.34579143 Ry Harris-Foulkes estimate = -38.34697113 Ry estimated scf accuracy < 0.00604959 Ry iteration # 4 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-05, avg # of iterations = 3.4 total cpu time spent up to now is 67.4 secs total energy = -38.34614151 Ry Harris-Foulkes estimate = -38.34799705 Ry estimated scf accuracy < 0.00376169 Ry iteration # 5 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-05, avg # of iterations = 2.0 total cpu time spent up to now is 68.8 secs total energy = -38.34654161 Ry Harris-Foulkes estimate = -38.34662351 Ry estimated scf accuracy < 0.00013290 Ry iteration # 6 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.31E-07, avg # of iterations = 3.9 total cpu time spent up to now is 71.2 secs total energy = -38.34660384 Ry Harris-Foulkes estimate = -38.34664566 Ry estimated scf accuracy < 0.00007576 Ry iteration # 7 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.74E-07, avg # of iterations = 2.0 total cpu time spent up to now is 72.7 secs total energy = -38.34661842 Ry Harris-Foulkes estimate = -38.34661836 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.18E-10, avg # of iterations = 4.1 total cpu time spent up to now is 75.3 secs total energy = -38.34661871 Ry Harris-Foulkes estimate = -38.34661872 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.18E-10, avg # of iterations = 1.0 total cpu time spent up to now is 76.5 secs total energy = -38.34661870 Ry Harris-Foulkes estimate = -38.34661872 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 35.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-10, avg # of iterations = 2.0 total cpu time spent up to now is 78.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1847 PWs) bands (ev): -6.4249 -6.4249 -4.6598 -4.6598 -0.4035 -0.4035 4.3105 4.3105 4.3483 4.3483 5.2335 5.2335 5.3012 5.3012 5.3262 5.3262 7.7527 7.7527 8.8506 8.8506 9.5563 9.5563 9.5737 9.5737 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 0.1535 ( 1870 PWs) bands (ev): -6.2455 -6.2455 -5.0534 -5.0534 0.3376 0.3376 4.0152 4.0152 4.4308 4.4308 4.4689 4.4689 5.1149 5.1149 5.1551 5.1551 7.9759 7.9759 9.3705 9.3705 9.6609 9.6609 9.6769 9.6769 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 0.0000-0.3069 ( 1894 PWs) bands (ev): -5.7391 -5.7391 -5.7391 -5.7391 2.0271 2.0271 2.0271 2.0271 4.7482 4.7482 4.7482 4.7482 4.7873 4.7873 4.7874 4.7874 8.6064 8.6064 8.6064 8.6064 10.0727 10.0767 10.0848 10.0864 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 ( 1864 PWs) bands (ev): -6.2688 -6.2688 -4.5439 -4.5430 -0.2671 -0.2640 3.3245 3.3279 4.0578 4.0579 4.3967 4.3983 5.0943 5.0982 5.1815 5.1821 8.3960 8.3983 9.3897 9.3924 9.5608 9.5639 9.9335 9.9335 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 0.1535 ( 1874 PWs) bands (ev): -6.0918 -6.0918 -4.9241 -4.9236 0.4316 0.4345 3.4819 3.4820 3.6476 3.6482 4.1899 4.1899 4.6938 4.6992 4.9709 4.9712 8.5225 8.5254 9.4450 9.4470 9.8536 9.8543 10.1022 10.1024 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 0.1443-0.3069 ( 1876 PWs) bands (ev): -5.5938 -5.5938 -5.5936 -5.5936 1.9844 1.9844 1.9875 1.9875 4.0064 4.0064 4.0114 4.0114 4.5446 4.5446 4.5447 4.5448 9.0334 9.0334 9.0371 9.0371 10.0206 10.0206 10.0222 10.0222 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 ( 1880 PWs) bands (ev): -5.8229 -5.8228 -4.2510 -4.2493 0.0638 0.0726 1.8332 1.8403 2.8353 2.8383 3.5621 3.5623 4.5879 4.5890 4.8546 4.8546 7.9523 7.9544 9.5588 9.5597 9.8882 9.8958 10.3449 10.3450 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 0.1535 ( 1881 PWs) bands (ev): -5.6552 -5.6552 -4.5809 -4.5798 0.5120 0.5193 2.1479 2.1485 2.3768 2.3849 3.7073 3.7074 4.4385 4.4404 4.6020 4.6021 7.9223 7.9247 9.0442 9.0451 9.4905 9.4910 10.8011 10.8011 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 0.2887-0.3069 ( 1886 PWs) bands (ev): -5.1891 -5.1891 -5.1888 -5.1888 1.3813 1.3813 1.3853 1.3853 3.3429 3.3429 3.3485 3.3485 4.1047 4.1047 4.1048 4.1048 8.3740 8.3740 8.3760 8.3760 10.1902 10.1902 10.1908 10.1908 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 ( 1884 PWs) bands (ev): -5.1867 -5.1864 -3.9992 -3.9973 0.0355 0.0457 1.2688 1.2725 1.5346 1.5502 3.1824 3.1826 3.7736 3.7763 4.5589 4.5589 7.4154 7.4165 8.9609 8.9626 9.5619 9.5631 10.1742 10.1742 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 0.1535 ( 1892 PWs) bands (ev): -5.0432 -5.0430 -4.2108 -4.2095 -0.0247 -0.0194 0.9339 0.9347 2.1400 2.1468 3.3342 3.3343 4.0954 4.0960 4.2838 4.2838 7.4929 7.4946 8.1038 8.1050 9.3055 9.3061 10.7017 10.7049 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 0.4330-0.3069 ( 1880 PWs) bands (ev): -4.6604 -4.6604 -4.6601 -4.6601 0.2702 0.2702 0.2719 0.2719 3.4987 3.4988 3.5015 3.5015 3.7527 3.7527 3.7529 3.7529 7.8319 7.8319 7.8330 7.8330 9.1263 9.1263 9.1270 9.1270 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 ( 1902 PWs) bands (ev): -4.7551 -4.7551 -4.0158 -4.0158 -0.1486 -0.1486 0.7681 0.7681 1.7127 1.7127 3.0458 3.0458 3.2213 3.2213 4.4463 4.4463 7.2131 7.2131 8.7435 8.7435 9.4230 9.4230 10.0598 10.0598 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 0.1535 ( 1890 PWs) bands (ev): -4.6444 -4.6444 -4.1126 -4.1126 -0.3452 -0.3452 0.3002 0.3002 2.4430 2.4430 3.1995 3.1995 3.7668 3.7668 4.1641 4.1641 7.4437 7.4437 7.6888 7.6888 9.4555 9.4555 10.1337 10.1338 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 = 0.0000-0.5774-0.3069 ( 1876 PWs) bands (ev): -4.3732 -4.3732 -4.3732 -4.3732 -0.2637 -0.2637 -0.2637 -0.2637 3.6190 3.6190 3.6190 3.6190 3.6630 3.6630 3.6630 3.6630 7.6727 7.6727 7.6727 7.6727 8.6236 8.6236 8.6236 8.6236 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 ( 1875 PWs) bands (ev): -5.9669 -5.9669 -4.3376 -4.3361 -0.0248 -0.0181 2.3385 2.3454 3.0611 3.0613 3.7362 3.7375 4.7323 4.7325 4.7963 4.7972 9.0054 9.0064 9.2223 9.2232 9.9082 9.9110 10.2255 10.2290 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 0.1535 ( 1876 PWs) bands (ev): -5.7958 -5.7958 -4.6863 -4.6854 0.5391 0.5453 2.6239 2.6309 2.6937 2.6958 3.6317 3.6336 4.4824 4.4828 4.5822 4.5829 8.8675 8.8684 9.1340 9.1361 9.9885 9.9895 10.3053 10.3055 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 0.2165-0.3069 ( 1882 PWs) bands (ev): -5.3177 -5.3177 -5.3174 -5.3174 1.6705 1.6705 1.6755 1.6755 3.4720 3.4720 3.4801 3.4801 4.0220 4.0220 4.0258 4.0258 9.1883 9.1883 9.1972 9.1972 9.9708 9.9708 9.9797 9.9797 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 ( 1877 PWs) bands (ev): -5.4154 -5.4152 -4.0526 -4.0506 0.2048 0.2180 1.4659 1.4752 1.9345 1.9403 2.8776 2.8789 4.1387 4.1525 4.2043 4.2160 8.5194 8.5207 9.1093 9.1151 10.1852 10.1956 10.4032 10.4047 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 0.1535 ( 1877 PWs) bands (ev): -5.2608 -5.2607 -4.3168 -4.3154 0.3120 0.3196 1.4603 1.4613 2.1515 2.1610 2.9467 2.9482 3.8762 3.8771 4.3753 4.3760 8.3447 8.3471 9.1250 9.1279 9.4721 9.4759 10.4202 10.4240 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 0.3608-0.3069 ( 1888 PWs) bands (ev): -4.8395 -4.8395 -4.8389 -4.8389 0.7639 0.7639 0.7684 0.7684 3.1926 3.1926 3.2064 3.2064 3.6553 3.6553 3.6672 3.6672 8.6506 8.6506 8.6530 8.6530 9.8789 9.8789 9.8828 9.8828 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 ( 1884 PWs) bands (ev): -4.7998 -4.7994 -3.9771 -3.9757 0.0088 0.0145 0.9581 0.9595 1.6769 1.6878 2.4841 2.4902 3.3596 3.3624 3.9014 3.9019 8.2348 8.2368 8.4547 8.4601 10.0693 10.0708 10.5476 10.5585 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 0.1535 ( 1889 PWs) bands (ev): -4.6829 -4.6827 -4.0945 -4.0935 -0.1740 -0.1709 0.5070 0.5076 2.2329 2.2403 2.8199 2.8275 3.5109 3.5120 3.9493 3.9507 8.1080 8.1096 8.5175 8.5197 9.7198 9.7241 10.0979 10.1021 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 0.5052-0.3069 ( 1880 PWs) bands (ev): -4.3909 -4.3909 -4.3901 -4.3901 -0.0653 -0.0653 -0.0611 -0.0611 2.8739 2.8739 2.8841 2.8841 3.8680 3.8680 3.8776 3.8776 8.1978 8.1978 8.2013 8.2013 9.2472 9.2472 9.2515 9.2515 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 ( 1871 PWs) bands (ev): -4.8396 -4.8391 -3.9433 -3.9414 0.2566 0.2677 1.0768 1.0808 1.8315 1.8440 1.8952 1.8954 3.3465 3.3466 3.5062 3.5093 8.0424 8.0432 10.2270 10.2272 10.6743 10.6786 10.8413 10.8496 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 0.1535 ( 1885 PWs) bands (ev): -4.7177 -4.7174 -4.0799 -4.0786 0.0725 0.0782 0.7313 0.7331 1.9150 1.9158 2.5928 2.5999 3.0077 3.0090 4.0246 4.0262 8.6785 8.6795 8.9724 8.9750 10.4089 10.4090 10.4689 10.4736 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 0.4330-0.3069 ( 1872 PWs) bands (ev): -4.4078 -4.4078 -4.4067 -4.4067 0.1901 0.1901 0.1977 0.1978 2.3310 2.3310 2.3431 2.3431 3.8885 3.8885 3.8971 3.8971 8.5996 8.5996 8.6005 8.6005 10.3999 10.3999 10.4073 10.4073 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 ( 1885 PWs) bands (ev): -4.4132 -4.4126 -4.0619 -4.0610 0.3422 0.3441 0.8055 0.8085 1.3240 1.3314 2.3314 2.3409 2.9412 2.9446 3.0199 3.0266 7.6686 7.6701 10.2934 10.2974 11.2275 11.2380 11.6536 11.6547 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 0.1535 ( 1883 PWs) bands (ev): -4.3412 -4.3408 -4.0863 -4.0857 0.0486 0.0502 0.3655 0.3669 1.4766 1.4790 2.6316 2.6322 3.0818 3.0864 3.6203 3.6227 8.3448 8.3463 9.4574 9.4611 9.9425 9.9465 10.4586 10.4592 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 0.5774-0.3069 ( 1882 PWs) bands (ev): -4.1903 -4.1903 -4.1888 -4.1888 -0.0662 -0.0661 -0.0567 -0.0567 1.9585 1.9585 1.9714 1.9714 4.0498 4.0498 4.0585 4.0585 8.4484 8.4484 8.4503 8.4503 10.1936 10.1936 10.2046 10.2046 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 0.1535 ( 1874 PWs) bands (ev): -6.0918 -6.0918 -4.9241 -4.9236 0.4316 0.4345 3.4819 3.4820 3.6476 3.6482 4.1899 4.1899 4.6938 4.6992 4.9709 4.9712 8.5225 8.5254 9.4450 9.4470 9.8536 9.8543 10.1022 10.1024 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 0.1535 ( 1881 PWs) bands (ev): -5.6552 -5.6552 -4.5809 -4.5798 0.5120 0.5193 2.1479 2.1485 2.3768 2.3849 3.7073 3.7074 4.4385 4.4404 4.6020 4.6021 7.9223 7.9247 9.0442 9.0451 9.4905 9.4910 10.8011 10.8011 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 0.1535 ( 1892 PWs) bands (ev): -5.0432 -5.0430 -4.2108 -4.2095 -0.0247 -0.0194 0.9339 0.9347 2.1400 2.1468 3.3342 3.3343 4.0954 4.0960 4.2838 4.2838 7.4929 7.4946 8.1038 8.1050 9.3055 9.3061 10.7017 10.7049 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 0.1535 ( 1877 PWs) bands (ev): -5.2608 -5.2607 -4.3168 -4.3154 0.3120 0.3196 1.4603 1.4613 2.1515 2.1610 2.9467 2.9482 3.8762 3.8771 4.3753 4.3760 8.3447 8.3471 9.1250 9.1279 9.4721 9.4759 10.4202 10.4240 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 0.1535 ( 1889 PWs) bands (ev): -4.6829 -4.6827 -4.0945 -4.0935 -0.1740 -0.1709 0.5070 0.5076 2.2329 2.2403 2.8199 2.8275 3.5109 3.5120 3.9493 3.9507 8.1080 8.1096 8.5175 8.5197 9.7198 9.7241 10.0979 10.1021 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 6.0150 ev ! total energy = -38.34661871 Ry Harris-Foulkes estimate = -38.34661871 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 7.06961484 Ry hartree contribution = 3.68505235 Ry xc contribution = -14.02511774 Ry ewald contribution = -35.07616816 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file AlP.save init_run : 4.18s CPU 23.70s WALL ( 1 calls) electrons : 19.66s CPU 22.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.90s CPU 4.14s WALL ( 1 calls) potinit : 0.52s CPU 2.29s WALL ( 1 calls) Called by electrons: c_bands : 16.40s CPU 17.04s WALL ( 10 calls) sum_band : 2.22s CPU 2.93s WALL ( 10 calls) v_of_rho : 0.32s CPU 1.54s WALL ( 11 calls) v_h : 0.00s CPU 0.05s WALL ( 11 calls) v_xc : 0.32s CPU 0.80s WALL ( 11 calls) newd : 0.28s CPU 1.07s WALL ( 11 calls) mix_rho : 0.45s CPU 1.35s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.05s WALL ( 735 calls) cegterg : 15.76s CPU 15.94s WALL ( 350 calls) Called by sum_band: sum_band:bec : 0.05s CPU 0.14s WALL ( 350 calls) addusdens : 0.13s CPU 0.14s WALL ( 10 calls) Called by *egterg: h_psi : 9.71s CPU 11.01s WALL ( 1325 calls) s_psi : 0.25s CPU 0.54s WALL ( 1325 calls) g_psi : 0.01s CPU 0.02s WALL ( 940 calls) cdiaghg : 3.32s CPU 3.41s WALL ( 1290 calls) cegterg:over : 1.31s CPU 1.04s WALL ( 940 calls) cegterg:upda : 0.05s CPU 0.15s WALL ( 940 calls) cegterg:last : 0.01s CPU 0.07s WALL ( 353 calls) Called by h_psi: h_psi:vloc : 8.26s CPU 8.68s WALL ( 1325 calls) h_psi:vnl : 1.44s CPU 2.30s WALL ( 1325 calls) add_vuspsi : 0.12s CPU 0.45s WALL ( 1325 calls) General routines calbec : 1.71s CPU 2.05s WALL ( 1675 calls) fft : 0.77s CPU 2.29s WALL ( 205 calls) fftw : 9.45s CPU 9.85s WALL ( 113764 calls) Parallel routines fft_scatter : 7.59s CPU 7.98s WALL ( 113969 calls) PWSCF : 0m28.45s CPU 1m21.93s WALL This run was terminated on: 3:16:54 27Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=