Program PWSCF v.5.4.0 starts on 11Feb2017 at 5:56:57 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 49 49 14 1380 1380 211 Max 50 50 15 1384 1384 213 Sum 1789 1789 511 49757 49757 7631 bravais-lattice index = 14 lattice parameter (alat) = 7.9250 a.u. unit-cell volume = 351.9463 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 7.924961 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Li 3.00 6.94100 Li( 1.00) Al 3.00 26.98150 Al( 1.00) Si 4.00 28.08550 Si( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 49757 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 356, 18) NL pseudopotentials 0.22 Mb ( 178, 82) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1383) G-vector shells 0.00 Mb ( 376) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 356, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.05 Mb ( 82, 2, 18) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 9.99258, renormalised to 10.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 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 = 6.74E-04, avg # of iterations = 1.9 total cpu time spent up to now is 11.8 secs total energy = -31.35272331 Ry Harris-Foulkes estimate = -31.38249199 Ry estimated scf accuracy < 0.06615055 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-04, avg # of iterations = 2.0 total cpu time spent up to now is 15.2 secs total energy = -31.36464575 Ry Harris-Foulkes estimate = -31.36983858 Ry estimated scf accuracy < 0.01051448 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 2.7 total cpu time spent up to now is 18.9 secs total energy = -31.36681224 Ry Harris-Foulkes estimate = -31.36685122 Ry estimated scf accuracy < 0.00052739 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-06, avg # of iterations = 3.2 total cpu time spent up to now is 22.5 secs total energy = -31.36684426 Ry Harris-Foulkes estimate = -31.36684498 Ry estimated scf accuracy < 0.00000453 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-08, avg # of iterations = 3.3 total cpu time spent up to now is 26.5 secs total energy = -31.36684775 Ry Harris-Foulkes estimate = -31.36684779 Ry estimated scf accuracy < 0.00000029 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 2.1 total cpu time spent up to now is 30.1 secs total energy = -31.36684783 Ry Harris-Foulkes estimate = -31.36684787 Ry estimated scf accuracy < 0.00000008 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-10, avg # of iterations = 2.0 total cpu time spent up to now is 33.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6183 PWs) bands (ev): -40.8527 -40.8527 -4.7289 -4.7289 5.4497 5.4497 5.4877 5.4877 5.4877 5.4877 7.2085 7.2085 7.2265 7.2265 7.2265 7.2265 7.8675 7.8675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 6201 PWs) bands (ev): -40.8527 -40.8527 -4.5269 -4.5269 3.7070 3.7070 5.1033 5.1033 5.1269 5.1269 7.3150 7.3150 7.7150 7.7150 7.7287 7.7287 9.4750 9.4750 occupation numbers 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 0.3499 ( 6207 PWs) bands (ev): -40.8525 -40.8525 -3.9546 -3.9546 1.5373 1.5373 4.6415 4.6415 4.6645 4.6645 7.0515 7.0515 7.9556 7.9556 7.9662 7.9662 11.1138 11.1175 occupation numbers 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 0.5249 ( 6219 PWs) bands (ev): -40.8523 -40.8523 -3.2289 -3.2289 -0.0265 -0.0265 4.4012 4.4012 4.4244 4.4244 6.8437 6.8437 7.6528 7.6528 7.6605 7.6605 11.7023 11.7023 occupation numbers 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 0.1650-0.0583 ( 6201 PWs) bands (ev): -40.8527 -40.8527 -4.5269 -4.5269 3.7070 3.7070 5.1033 5.1033 5.1269 5.1269 7.3150 7.3150 7.7150 7.7150 7.7287 7.7287 9.4750 9.4750 occupation numbers 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 0.1166 ( 6194 PWs) bands (ev): -40.8526 -40.8526 -4.4585 -4.4585 4.0649 4.0649 4.4713 4.4713 4.4839 4.4839 6.9338 6.9338 8.5726 8.5726 8.5753 8.5753 8.7297 8.7297 occupation numbers 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 0.2916 ( 6206 PWs) bands (ev): -40.8525 -40.8525 -4.0032 -4.0031 2.2027 2.2041 3.9816 3.9819 4.1080 4.1101 7.1051 7.1069 8.3406 8.3430 8.8806 8.8832 9.1759 9.1759 occupation numbers 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 0.4666 ( 6227 PWs) bands (ev): -40.8523 -40.8523 -3.2821 -3.2818 0.4631 0.4646 3.5493 3.5516 3.8363 3.8364 6.9321 6.9326 8.5719 8.5730 8.7848 8.7848 9.9366 9.9367 occupation numbers 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 0.1650-0.5832 ( 6210 PWs) bands (ev): -40.8522 -40.8522 -2.9275 -2.9269 -0.1553 -0.1534 3.1747 3.1769 4.0520 4.0520 6.9453 6.9457 8.3631 8.3631 8.6009 8.6014 11.8299 11.8329 occupation numbers 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 0.1650-0.4082 ( 6221 PWs) bands (ev): -40.8524 -40.8524 -3.5383 -3.5381 0.9735 0.9754 3.1468 3.1495 4.5617 4.5617 7.2709 7.2720 8.2399 8.2399 8.8316 8.8322 10.4388 10.4388 occupation numbers 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 0.1650-0.2333 ( 6189 PWs) bands (ev): -40.8525 -40.8525 -4.1982 -4.1982 2.6841 2.6868 3.6922 3.6960 5.1408 5.1408 7.5689 7.5715 7.8535 7.8536 8.6936 8.6958 9.7655 9.7680 occupation numbers 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 0.3299-0.1166 ( 6207 PWs) bands (ev): -40.8525 -40.8525 -3.9546 -3.9546 1.5373 1.5373 4.6415 4.6415 4.6645 4.6645 7.0515 7.0515 7.9556 7.9556 7.9662 7.9662 11.1139 11.1160 occupation numbers 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 0.0583 ( 6206 PWs) bands (ev): -40.8525 -40.8525 -4.0032 -4.0031 2.2027 2.2041 3.9816 3.9819 4.1080 4.1101 7.1051 7.1069 8.3406 8.3430 8.8806 8.8832 9.1759 9.1759 occupation numbers 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 0.2333 ( 6210 PWs) bands (ev): -40.8524 -40.8524 -3.6730 -3.6730 2.0004 2.0004 3.3921 3.3921 3.4003 3.4003 6.3834 6.3834 7.0614 7.0614 10.6361 10.6361 10.6457 10.6457 occupation numbers 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 0.4082 ( 6218 PWs) bands (ev): -40.8522 -40.8522 -3.0379 -3.0376 0.7853 0.7879 2.6731 2.6759 3.1672 3.1673 6.3576 6.3594 7.4285 7.4311 10.8322 10.8322 10.9305 10.9312 occupation numbers 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 0.3299-0.6415 ( 6211 PWs) bands (ev): -40.8522 -40.8522 -2.5004 -2.4991 -0.0320 -0.0272 1.9537 1.9578 3.3382 3.3382 6.4404 6.4418 9.3600 9.3646 10.3193 10.3193 10.8672 10.8688 occupation numbers 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 0.3299-0.4666 ( 6211 PWs) bands (ev): -40.8522 -40.8522 -2.8701 -2.8693 0.3917 0.3967 1.9298 1.9348 3.8716 3.8716 6.8251 6.8258 9.7324 9.7324 10.4842 10.4844 10.6214 10.6253 occupation numbers 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 0.3299-0.2916 ( 6221 PWs) bands (ev): -40.8524 -40.8524 -3.5383 -3.5381 0.9735 0.9754 3.1468 3.1495 4.5617 4.5617 7.2709 7.2720 8.2399 8.2399 8.8316 8.8322 10.4388 10.4388 occupation numbers 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 0.4949-0.1750 ( 6219 PWs) bands (ev): -40.8523 -40.8523 -3.2289 -3.2289 -0.0265 -0.0265 4.4012 4.4012 4.4244 4.4244 6.8437 6.8437 7.6528 7.6528 7.6605 7.6605 11.7023 11.7023 occupation numbers 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 ( 6227 PWs) bands (ev): -40.8523 -40.8523 -3.2821 -3.2818 0.4631 0.4646 3.5493 3.5516 3.8363 3.8364 6.9321 6.9326 8.5719 8.5730 8.7848 8.7848 9.9366 9.9367 occupation numbers 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 0.1750 ( 6218 PWs) bands (ev): -40.8522 -40.8522 -3.0379 -3.0376 0.7853 0.7879 2.6731 2.6759 3.1672 3.1673 6.3576 6.3594 7.4285 7.4311 10.8322 10.8322 10.9305 10.9312 occupation numbers 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 0.3499 ( 6198 PWs) bands (ev): -40.8522 -40.8522 -2.5609 -2.5609 0.1651 0.1651 2.8206 2.8206 2.8273 2.8273 5.6972 5.6972 6.4405 6.4405 12.8094 12.8094 12.8218 12.8218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 6210 PWs) bands (ev): -40.8521 -40.8521 -2.2383 -2.2370 -0.1950 -0.1914 2.1597 2.1625 2.8848 2.8848 6.0085 6.0110 7.1800 7.1833 12.6764 12.6764 13.1111 13.1128 occupation numbers 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 0.4949-0.5249 ( 6211 PWs) bands (ev): -40.8522 -40.8522 -2.5004 -2.4991 -0.0320 -0.0272 1.9537 1.9578 3.3382 3.3382 6.4404 6.4418 9.3600 9.3646 10.3193 10.3193 10.8672 10.8688 occupation numbers 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 0.4949-0.3499 ( 6210 PWs) bands (ev): -40.8522 -40.8522 -2.9275 -2.9269 -0.1553 -0.1534 3.1747 3.1769 4.0520 4.0520 6.9453 6.9457 8.3631 8.3631 8.6009 8.6014 11.8299 11.8329 occupation numbers 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 0.2474-0.1750 ( 6206 PWs) bands (ev): -40.8525 -40.8525 -4.0032 -4.0031 2.2027 2.2041 3.9816 3.9819 4.1080 4.1101 7.1051 7.1069 8.3406 8.3430 8.8806 8.8832 9.1759 9.1759 occupation numbers 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 ( 6189 PWs) bands (ev): -40.8525 -40.8525 -4.1982 -4.1982 2.6841 2.6868 3.6922 3.6960 5.1408 5.1408 7.5689 7.5715 7.8535 7.8536 8.6936 8.6958 9.7655 9.7679 occupation numbers 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 0.3499 ( 6221 PWs) bands (ev): -40.8523 -40.8523 -3.4527 -3.4525 1.3001 1.3033 2.7282 2.7329 3.7950 3.7991 7.5043 7.5100 8.0439 8.0455 8.7868 8.7915 10.5833 10.5868 occupation numbers 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 0.2474-0.6999 ( 6223 PWs) bands (ev): -40.8522 -40.8522 -2.7615 -2.7606 0.1709 0.1747 2.2968 2.3014 3.3018 3.3064 7.5125 7.5190 8.3607 8.3661 9.7624 9.7655 10.8465 10.8492 occupation numbers 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 0.4124-0.2333 ( 6227 PWs) bands (ev): -40.8523 -40.8523 -3.2821 -3.2818 0.4631 0.4646 3.5493 3.5516 3.8363 3.8364 6.9321 6.9326 8.5719 8.5730 8.7848 8.7848 9.9366 9.9368 occupation numbers 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 0.4124-0.0583 ( 6221 PWs) bands (ev): -40.8524 -40.8524 -3.5383 -3.5381 0.9735 0.9754 3.1468 3.1495 4.5617 4.5617 7.2709 7.2720 8.2399 8.2399 8.8316 8.8322 10.4388 10.4388 occupation numbers 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 0.1166 ( 6221 PWs) bands (ev): -40.8523 -40.8523 -3.4527 -3.4525 1.3001 1.3033 2.7282 2.7329 3.7950 3.7991 7.5043 7.5100 8.0439 8.0455 8.7868 8.7915 10.5833 10.5868 occupation numbers 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 0.2916 ( 6218 PWs) bands (ev): -40.8522 -40.8522 -3.0379 -3.0376 0.7853 0.7879 2.6731 2.6759 3.1672 3.1673 6.3576 6.3594 7.4285 7.4311 10.8322 10.8322 10.9305 10.9312 occupation numbers 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 0.4124-0.7582 ( 6210 PWs) bands (ev): -40.8522 -40.8522 -2.4508 -2.4496 0.1068 0.1111 2.2295 2.2355 2.5672 2.5754 7.0652 7.0680 7.4557 7.4605 10.4451 10.4479 12.6228 12.6242 occupation numbers 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 0.4124-0.5832 ( 6209 PWs) bands (ev): -40.8521 -40.8521 -2.2719 -2.2699 -0.0713 -0.0650 1.7596 1.7643 2.6581 2.6634 7.4615 7.4651 9.2194 9.2270 9.9851 9.9890 10.2718 10.2756 occupation numbers 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 0.4124-0.4082 ( 6223 PWs) bands (ev): -40.8522 -40.8522 -2.7615 -2.7606 0.1709 0.1747 2.2968 2.3014 3.3018 3.3064 7.5125 7.5190 8.3607 8.3661 9.7624 9.7655 10.8465 10.8492 occupation numbers 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 0.1166 ( 6210 PWs) bands (ev): -40.8522 -40.8522 -2.9275 -2.9269 -0.1553 -0.1534 3.1747 3.1769 4.0520 4.0520 6.9453 6.9457 8.3631 8.3631 8.6009 8.6014 11.8300 11.8329 occupation numbers 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 0.4666 ( 6223 PWs) bands (ev): -40.8522 -40.8522 -2.7615 -2.7606 0.1709 0.1747 2.2968 2.3014 3.3018 3.3064 7.5125 7.5190 8.3607 8.3661 9.7624 9.7655 10.8465 10.8492 occupation numbers 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 0.6415 ( 6210 PWs) bands (ev): -40.8522 -40.8522 -2.4508 -2.4496 0.1068 0.1111 2.2295 2.2355 2.5672 2.5754 7.0652 7.0680 7.4557 7.4605 10.4451 10.4479 12.6228 12.6242 occupation numbers 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 = 0.1429-0.5774-0.4082 ( 6210 PWs) bands (ev): -40.8521 -40.8521 -2.2383 -2.2370 -0.1950 -0.1914 2.1597 2.1625 2.8848 2.8848 6.0085 6.0110 7.1800 7.1833 12.6764 12.6764 13.1110 13.1128 occupation numbers 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 = 0.2857-0.6598 0.0583 ( 6211 PWs) bands (ev): -40.8522 -40.8522 -2.5004 -2.4991 -0.0320 -0.0272 1.9537 1.9578 3.3382 3.3382 6.4404 6.4418 9.3600 9.3646 10.3193 10.3193 10.8672 10.8688 occupation numbers 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 = 0.2857-0.6598 0.2333 ( 6223 PWs) bands (ev): -40.8522 -40.8522 -2.7615 -2.7606 0.1709 0.1747 2.2968 2.3014 3.3018 3.3064 7.5125 7.5190 8.3607 8.3661 9.7624 9.7655 10.8466 10.8492 occupation numbers 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 = 0.2857-0.6598 0.4082 ( 6211 PWs) bands (ev): -40.8522 -40.8522 -2.8701 -2.8693 0.3917 0.3967 1.9298 1.9348 3.8716 3.8716 6.8251 6.8258 9.7324 9.7324 10.4842 10.4844 10.6214 10.6252 occupation numbers 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 = 0.2857-0.6598-0.2916 ( 6209 PWs) bands (ev): -40.8521 -40.8521 -2.2719 -2.2699 -0.0713 -0.0650 1.7596 1.7643 2.6581 2.6634 7.4615 7.4651 9.2194 9.2270 9.9851 9.9890 10.2718 10.2756 occupation numbers 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 5.5852 ev ! total energy = -31.36684784 Ry Harris-Foulkes estimate = -31.36684784 Ry estimated scf accuracy < 4.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -4.61115314 Ry hartree contribution = 4.70626399 Ry xc contribution = -12.36833641 Ry ewald contribution = -19.09362212 Ry smearing contrib. (-TS) = -0.00000016 Ry convergence has been achieved in 7 iterations Writing output data file LiAlSi.save init_run : 3.61s CPU 1.91s WALL ( 1 calls) electrons : 56.53s CPU 29.19s WALL ( 1 calls) Called by init_run: wfcinit : 2.75s CPU 1.42s WALL ( 1 calls) potinit : 0.07s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 45.42s CPU 23.43s WALL ( 8 calls) sum_band : 9.78s CPU 5.02s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.05s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.08s CPU 0.04s WALL ( 8 calls) newd : 1.32s CPU 0.72s WALL ( 8 calls) mix_rho : 0.06s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.15s WALL ( 748 calls) cegterg : 42.72s CPU 22.06s WALL ( 352 calls) Called by sum_band: sum_band:bec : 2.40s CPU 1.22s WALL ( 352 calls) addusdens : 0.65s CPU 0.36s WALL ( 8 calls) Called by *egterg: h_psi : 35.28s CPU 18.22s WALL ( 1328 calls) s_psi : 0.90s CPU 0.48s WALL ( 1328 calls) g_psi : 0.04s CPU 0.02s WALL ( 932 calls) cdiaghg : 6.66s CPU 3.45s WALL ( 1240 calls) cegterg:over : 0.66s CPU 0.32s WALL ( 932 calls) cegterg:upda : 0.80s CPU 0.38s WALL ( 932 calls) cegterg:last : 0.26s CPU 0.13s WALL ( 352 calls) cdiaghg:chol : 0.42s CPU 0.23s WALL ( 1240 calls) cdiaghg:inve : 0.09s CPU 0.05s WALL ( 1240 calls) cdiaghg:para : 0.55s CPU 0.25s WALL ( 2480 calls) Called by h_psi: h_psi:vloc : 33.18s CPU 17.17s WALL ( 1328 calls) h_psi:vnl : 2.06s CPU 1.04s WALL ( 1328 calls) add_vuspsi : 1.22s CPU 0.59s WALL ( 1328 calls) General routines calbec : 1.11s CPU 0.58s WALL ( 1680 calls) fft : 0.20s CPU 0.12s WALL ( 154 calls) fftw : 37.60s CPU 19.45s WALL ( 81132 calls) Parallel routines fft_scatter : 10.68s CPU 5.36s WALL ( 81286 calls) PWSCF : 1m 3.42s CPU 0m35.27s WALL This run was terminated on: 5:57:32 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=