Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:33:23 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 12 10 3 348 262 45 Max 13 11 4 357 277 50 Sum 451 379 121 12647 9691 1689 bravais-lattice index = 14 lattice parameter (alat) = 6.8030 a.u. unit-cell volume = 434.7544 (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 = 30.0000 Ry charge density cutoff = 144.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.803014 celldm(2)= 1.000000 celldm(3)= 1.594444 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 1.594444 ) 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 0.627178 ) PseudoPot. # 1 for As read from file: /users/gautes/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: /users/gautes/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 As 5.00 74.92160 As( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops., with inversion, found (note: 12 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -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 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1567944), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3135889), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1567944), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3135889), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1567944), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3135889), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1567944), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3135889), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1567944), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3135889), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1567944), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3135889), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1567944), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3135889), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1567944), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3135889), wk = 0.0306122 k( 25) = ( 0.0000000 0.1649572 -0.1567944), wk = 0.0306122 k( 26) = ( 0.0000000 0.3299144 -0.1567944), wk = 0.0306122 k( 27) = ( 0.0000000 0.4948717 -0.1567944), wk = 0.0306122 k( 28) = ( -0.1428571 0.4123930 -0.1567944), wk = 0.0612245 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0306122 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0306122 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0306122 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0612245 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 k( 25) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0306122 k( 26) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0306122 k( 27) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0306122 k( 28) = ( -0.1428571 0.4285714 -0.2500000), wk = 0.0612245 Dense grid: 12647 G-vectors FFT dimensions: ( 25, 25, 45) Smooth grid: 9691 G-vectors FFT dimensions: ( 24, 24, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 80, 24) NL pseudopotentials 0.06 Mb ( 40, 96) Each V/rho on FFT grid 0.02 Mb ( 1250) Each G-vector array 0.00 Mb ( 350) G-vector shells 0.00 Mb ( 181) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 80, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.07 Mb ( 96, 2, 24) Arrays for rho mixing 0.15 Mb ( 1250, 8) 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 1.8 secs per-process dynamical memory: 14.5 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 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 = 3.91E-04, avg # of iterations = 2.4 total cpu time spent up to now is 3.4 secs total energy = -51.02322257 Ry Harris-Foulkes estimate = -51.04569907 Ry estimated scf accuracy < 0.06185675 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-04, avg # of iterations = 2.1 total cpu time spent up to now is 4.1 secs total energy = -51.03090033 Ry Harris-Foulkes estimate = -51.03321575 Ry estimated scf accuracy < 0.00548981 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-05, avg # of iterations = 3.0 total cpu time spent up to now is 4.9 secs total energy = -51.03188690 Ry Harris-Foulkes estimate = -51.03192441 Ry estimated scf accuracy < 0.00041354 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-06, avg # of iterations = 3.4 total cpu time spent up to now is 5.7 secs total energy = -51.03191632 Ry Harris-Foulkes estimate = -51.03191603 Ry estimated scf accuracy < 0.00000237 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 3.1 total cpu time spent up to now is 6.6 secs total energy = -51.03191789 Ry Harris-Foulkes estimate = -51.03191838 Ry estimated scf accuracy < 0.00000100 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-09, avg # of iterations = 2.2 total cpu time spent up to now is 7.3 secs total energy = -51.03191808 Ry Harris-Foulkes estimate = -51.03191826 Ry estimated scf accuracy < 0.00000046 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-09, avg # of iterations = 2.0 total cpu time spent up to now is 8.0 secs total energy = -51.03191816 Ry Harris-Foulkes estimate = -51.03191818 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 8.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1201 PWs) bands (ev): -5.0364 -5.0364 -2.2101 -2.2101 1.3169 1.3169 8.5886 8.5886 8.7972 8.7972 8.8608 8.8608 9.0605 9.0605 10.0535 10.0535 11.6200 11.6200 12.0042 12.0042 14.5171 14.5171 14.6434 14.6438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1568 ( 1189 PWs) bands (ev): -4.7852 -4.7852 -2.9668 -2.9668 2.5589 2.5589 7.9812 7.9812 8.6792 8.6792 8.8886 8.8886 8.9065 8.9065 9.0821 9.0821 11.8672 11.8672 12.0385 12.0385 13.8528 13.8528 13.9120 13.9120 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 0.0000-0.3136 ( 1194 PWs) bands (ev): -4.0542 -4.0542 -4.0542 -4.0542 5.0688 5.0688 5.0688 5.0688 8.8416 8.8416 8.8416 8.8416 9.0457 9.0457 9.0457 9.0457 12.0297 12.0297 12.0297 12.0297 13.4132 13.4134 13.4146 13.4370 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 0.1650-0.0000 ( 1182 PWs) bands (ev): -4.7581 -4.7581 -2.0120 -2.0120 1.6191 1.6191 6.3023 6.3023 7.5971 7.5971 7.7465 7.7465 9.4184 9.4184 9.7681 9.7681 12.6154 12.6154 13.0795 13.0795 13.2478 13.2478 14.1826 14.1830 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 0.1258 0.1258 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1568 ( 1193 PWs) bands (ev): -4.5105 -4.5105 -2.7327 -2.7327 2.7903 2.7903 6.4793 6.4793 7.2275 7.2275 7.8632 7.8632 8.4041 8.4041 9.1056 9.1056 11.9510 11.9510 12.9611 12.9611 13.9212 13.9212 13.9469 13.9469 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 0.1650-0.3136 ( 1198 PWs) bands (ev): -3.7918 -3.7918 -3.7918 -3.7918 5.1005 5.1005 5.1005 5.1005 7.1811 7.1811 7.1811 7.1811 8.4162 8.4162 8.4162 8.4162 12.1059 12.1059 12.1059 12.1059 14.2899 14.2899 14.2900 14.2905 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 0.3299-0.0000 ( 1210 PWs) bands (ev): -3.9493 -3.9493 -1.5451 -1.5451 2.5127 2.5127 3.6141 3.6141 5.5201 5.5201 6.6919 6.6919 8.2710 8.2710 9.1705 9.1705 11.1091 11.1091 11.8085 11.8085 12.8629 12.8629 13.1299 13.1299 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 0.3299 0.1568 ( 1203 PWs) bands (ev): -3.7164 -3.7164 -2.1166 -2.1166 3.0040 3.0040 4.2526 4.2526 5.0099 5.0099 6.9233 6.9233 8.1685 8.1685 8.5666 8.5666 10.5304 10.5304 11.9937 11.9937 12.7916 12.7916 14.0932 14.0932 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 0.3299-0.3136 ( 1202 PWs) bands (ev): -3.0507 -3.0507 -3.0506 -3.0506 3.8105 3.8105 3.8106 3.8106 6.4182 6.4182 6.4183 6.4183 7.5975 7.5975 7.5975 7.5975 11.0245 11.0245 11.0245 11.0245 14.1569 14.1569 14.1569 14.1569 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 0.4949-0.0000 ( 1208 PWs) bands (ev): -2.7587 -2.7587 -1.4915 -1.4915 2.1523 2.1523 3.7949 3.7949 3.9361 3.9361 6.1046 6.1046 6.1886 6.1886 8.8275 8.8275 10.2668 10.2668 11.4743 11.4743 12.4341 12.4341 12.5897 12.5897 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 0.4949 0.1568 ( 1210 PWs) bands (ev): -2.5791 -2.5791 -1.6551 -1.6551 1.8037 1.8037 2.8926 2.8926 5.1251 5.1251 6.4116 6.4116 7.1675 7.1675 8.1405 8.1405 10.0245 10.0245 10.7755 10.7755 13.1045 13.1045 13.7616 13.7616 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 0.4949-0.3136 ( 1206 PWs) bands (ev): -2.1183 -2.1183 -2.1183 -2.1183 1.9802 1.9802 1.9802 1.9802 6.9166 6.9166 6.9166 6.9166 7.1369 7.1369 7.1369 7.1369 10.5483 10.5483 10.5483 10.5483 12.3678 12.3678 12.3678 12.3678 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 = 0.1429 0.2474-0.0000 ( 1210 PWs) bands (ev): -4.2135 -4.2135 -1.6686 -1.6686 2.2175 2.2175 4.7635 4.7635 5.1368 5.1368 7.9310 7.9310 8.0277 8.0277 8.9882 8.9882 11.3643 11.3643 12.9207 12.9207 13.6678 13.6678 13.6902 13.6902 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 = 0.1429 0.2474 0.1568 ( 1209 PWs) bands (ev): -3.9747 -3.9747 -2.3011 -2.3011 3.1398 3.1398 4.8536 4.8536 5.4405 5.4405 6.9958 6.9958 7.5243 7.5243 8.9303 8.9303 12.0100 12.0100 12.3806 12.3806 13.6067 13.6067 14.1205 14.1206 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 = 0.1429 0.2474-0.3136 ( 1192 PWs) bands (ev): -3.2874 -3.2874 -3.2873 -3.2873 4.5464 4.5464 4.5508 4.5508 6.0988 6.0988 6.1576 6.1576 7.4326 7.4326 7.5329 7.5329 12.5805 12.5805 12.6289 12.6289 13.6810 13.6810 13.6870 13.6870 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 = 0.1429 0.4124-0.0000 ( 1219 PWs) bands (ev): -3.1937 -3.1937 -1.3048 -1.3048 2.6500 2.6500 3.3832 3.3832 4.1036 4.1036 6.0742 6.0742 7.2752 7.2752 7.5373 7.5373 9.9083 9.9083 12.2361 12.2361 14.0038 14.0038 14.4086 14.4086 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 = 0.1429 0.4124 0.1568 ( 1208 PWs) bands (ev): -2.9844 -2.9844 -1.6764 -1.6764 2.5078 2.5078 3.3913 3.3913 4.7736 4.7736 5.7868 5.7868 6.6174 6.6174 8.4597 8.4597 10.7026 10.7026 12.5031 12.5031 12.6373 12.6373 13.8958 13.8958 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 = 0.1429 0.4124-0.3136 ( 1206 PWs) bands (ev): -2.4068 -2.4068 -2.4068 -2.4068 2.8534 2.8534 2.8689 2.8689 5.3913 5.3913 5.4025 5.4025 7.6396 7.6396 7.7105 7.7105 11.6805 11.6805 11.6940 11.6940 13.8749 13.8749 13.9034 13.9034 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 = 0.1429 0.5774-0.0000 ( 1224 PWs) bands (ev): -2.1869 -2.1869 -1.6178 -1.6178 1.8714 1.8714 3.6925 3.6925 4.7034 4.7034 5.2776 5.2776 5.6140 5.6140 7.3076 7.3076 9.5320 9.5320 11.9072 11.9072 14.2446 14.2446 14.3339 14.3339 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 = 0.1429 0.5774 0.1568 ( 1211 PWs) bands (ev): -2.0619 -2.0619 -1.6331 -1.6331 1.7073 1.7073 2.7386 2.7386 4.5569 4.5569 6.1151 6.1151 6.4917 6.4917 7.3316 7.3316 10.4314 10.4314 12.2561 12.2561 12.7574 12.7574 13.8475 13.8476 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 = 0.1429 0.5774-0.3136 ( 1216 PWs) bands (ev): -1.7929 -1.7929 -1.7923 -1.7923 1.8363 1.8363 1.8520 1.8520 5.1157 5.1157 5.1168 5.1168 8.1699 8.1699 8.2421 8.2421 10.9092 10.9092 10.9263 10.9263 13.3049 13.3049 13.3487 13.3487 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 = 0.2857 0.4949-0.0000 ( 1210 PWs) bands (ev): -2.1389 -2.1389 -1.3288 -1.3288 1.5778 1.5778 3.9443 3.9443 4.7412 4.7412 5.3845 5.3845 5.5373 5.5373 6.3317 6.3317 8.0324 8.0324 15.0332 15.0332 15.4587 15.4587 15.6159 15.6159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1568 ( 1215 PWs) bands (ev): -2.0029 -2.0029 -1.4132 -1.4132 1.7938 1.7938 3.0447 3.0447 4.3639 4.3639 4.4009 4.4009 6.5484 6.5484 7.9043 7.9043 9.3909 9.3909 13.1794 13.1794 14.7004 14.7004 15.2298 15.2298 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 0.5204 0.5204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3136 ( 1202 PWs) bands (ev): -1.6845 -1.6845 -1.6835 -1.6835 2.3158 2.3158 2.3621 2.3621 3.7822 3.7822 3.8186 3.8186 8.4987 8.4987 8.5685 8.5685 11.6407 11.6407 11.6527 11.6527 12.7264 12.7264 12.7310 12.7310 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 0.1650-0.1568 ( 1193 PWs) bands (ev): -4.5105 -4.5105 -2.7327 -2.7327 2.7903 2.7903 6.4793 6.4793 7.2275 7.2275 7.8632 7.8632 8.4041 8.4041 9.1056 9.1056 11.9510 11.9510 12.9611 12.9611 13.9212 13.9212 13.9469 13.9469 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 0.3299-0.1568 ( 1203 PWs) bands (ev): -3.7164 -3.7164 -2.1166 -2.1166 3.0040 3.0040 4.2526 4.2526 5.0099 5.0099 6.9233 6.9233 8.1685 8.1685 8.5666 8.5666 10.5304 10.5304 11.9937 11.9937 12.7916 12.7916 14.0932 14.0932 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 0.4949-0.1568 ( 1210 PWs) bands (ev): -2.5791 -2.5791 -1.6551 -1.6551 1.8037 1.8037 2.8926 2.8926 5.1251 5.1251 6.4116 6.4116 7.1675 7.1675 8.1405 8.1405 10.0245 10.0245 10.7755 10.7755 13.1045 13.1045 13.7616 13.7616 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 =-0.1429 0.4124-0.1568 ( 1208 PWs) bands (ev): -2.9844 -2.9844 -1.6764 -1.6764 2.5078 2.5078 3.3913 3.3913 4.7736 4.7736 5.7869 5.7869 6.6174 6.6174 8.4597 8.4597 10.7026 10.7026 12.5031 12.5031 12.6373 12.6373 13.8958 13.8958 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 9.3920 ev ! total energy = -51.03191817 Ry Harris-Foulkes estimate = -51.03191817 Ry estimated scf accuracy < 1.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 15.55127446 Ry hartree contribution = 1.43984261 Ry xc contribution = -28.62805509 Ry ewald contribution = -39.39487219 Ry smearing contrib. (-TS) = -0.00010795 Ry convergence has been achieved in 8 iterations Writing output data file AlAs.save init_run : 0.31s CPU 0.45s WALL ( 1 calls) electrons : 6.64s CPU 6.91s WALL ( 1 calls) Called by init_run: wfcinit : 0.22s CPU 0.33s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 5.28s CPU 5.50s WALL ( 9 calls) sum_band : 1.15s CPU 1.17s WALL ( 9 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.00s CPU 0.01s WALL ( 9 calls) newd : 0.21s CPU 0.21s WALL ( 9 calls) mix_rho : 0.02s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 532 calls) cegterg : 5.09s CPU 5.20s WALL ( 252 calls) Called by sum_band: sum_band:bec : 0.57s CPU 0.53s WALL ( 252 calls) addusdens : 0.05s CPU 0.05s WALL ( 9 calls) Called by *egterg: h_psi : 2.88s CPU 3.00s WALL ( 959 calls) s_psi : 0.14s CPU 0.18s WALL ( 959 calls) g_psi : 0.01s CPU 0.00s WALL ( 679 calls) cdiaghg : 1.84s CPU 1.85s WALL ( 903 calls) cegterg:over : 0.10s CPU 0.11s WALL ( 679 calls) cegterg:upda : 0.09s CPU 0.09s WALL ( 679 calls) cegterg:last : 0.07s CPU 0.04s WALL ( 252 calls) cdiaghg:chol : 0.09s CPU 0.10s WALL ( 903 calls) cdiaghg:inve : 0.03s CPU 0.02s WALL ( 903 calls) cdiaghg:para : 0.11s CPU 0.13s WALL ( 1806 calls) Called by h_psi: h_psi:vloc : 2.49s CPU 2.56s WALL ( 959 calls) h_psi:vnl : 0.38s CPU 0.44s WALL ( 959 calls) add_vuspsi : 0.19s CPU 0.22s WALL ( 959 calls) General routines calbec : 0.25s CPU 0.28s WALL ( 1211 calls) fft : 0.02s CPU 0.02s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 2.78s CPU 2.89s WALL ( 76456 calls) interpolate : 0.00s CPU 0.01s WALL ( 72 calls) Parallel routines fft_scatter : 1.44s CPU 1.51s WALL ( 76801 calls) PWSCF : 8.52s CPU 10.13s WALL This run was terminated on: 18:33:33 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=