Program PWSCF v.5.4.0 starts on 11Feb2017 at 5:42:14 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 50 50 14 1419 1419 216 Max 52 52 15 1421 1421 220 Sum 1813 1813 511 51109 51109 7799 bravais-lattice index = 14 lattice parameter (alat) = 7.9886 a.u. unit-cell volume = 360.4885 (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)= 7.988566 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 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. # 3 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 Ge 4.00 72.64000 Ge( 1.00) Li 3.00 6.94100 Li( 1.00) Al 3.00 26.98150 Al( 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: 51109 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 366, 18) NL pseudopotentials 0.17 Mb ( 183, 62) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1420) G-vector shells 0.00 Mb ( 385) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.40 Mb ( 366, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.03 Mb ( 62, 2, 18) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 9.99243, renormalised to 10.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.34E-04, avg # of iterations = 1.9 total cpu time spent up to now is 10.5 secs total energy = -31.74252796 Ry Harris-Foulkes estimate = -31.76333157 Ry estimated scf accuracy < 0.05284259 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-04, avg # of iterations = 2.0 total cpu time spent up to now is 13.7 secs total energy = -31.75044646 Ry Harris-Foulkes estimate = -31.75383242 Ry estimated scf accuracy < 0.00665011 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-05, avg # of iterations = 2.7 total cpu time spent up to now is 17.2 secs total energy = -31.75188081 Ry Harris-Foulkes estimate = -31.75196074 Ry estimated scf accuracy < 0.00055611 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-06, avg # of iterations = 2.6 total cpu time spent up to now is 20.3 secs total energy = -31.75191885 Ry Harris-Foulkes estimate = -31.75191907 Ry estimated scf accuracy < 0.00000248 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 3.2 total cpu time spent up to now is 24.2 secs total energy = -31.75192152 Ry Harris-Foulkes estimate = -31.75192166 Ry estimated scf accuracy < 0.00000038 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-09, avg # of iterations = 2.0 total cpu time spent up to now is 27.4 secs total energy = -31.75192162 Ry Harris-Foulkes estimate = -31.75192167 Ry estimated scf accuracy < 0.00000008 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-10, avg # of iterations = 1.5 total cpu time spent up to now is 30.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6375 PWs) bands (ev): -41.0172 -41.0172 -5.2682 -5.2682 5.4065 5.4065 5.6164 5.6164 5.6164 5.6164 6.9356 6.9356 7.4821 7.4821 7.5111 7.5111 7.5111 7.5111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7790 0.7790 0.7790 0.7790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 6360 PWs) bands (ev): -41.0171 -41.0171 -5.0756 -5.0756 3.5606 3.5606 5.1188 5.1188 5.2405 5.2405 7.0855 7.0855 7.9923 7.9923 8.0275 8.0275 9.2774 9.2774 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 ( 6369 PWs) bands (ev): -41.0170 -41.0170 -4.5393 -4.5393 1.3499 1.3499 4.6326 4.6326 4.7471 4.7471 6.8050 6.8050 8.2384 8.2384 8.2639 8.2639 11.1331 11.1332 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 ( 6354 PWs) bands (ev): -41.0168 -41.0168 -3.8968 -3.8968 -0.1602 -0.1602 4.3716 4.3716 4.4852 4.4852 6.5911 6.5911 7.9353 7.9353 7.9486 7.9486 11.6035 11.6035 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 ( 6360 PWs) bands (ev): -41.0171 -41.0171 -5.0756 -5.0756 3.5606 3.5606 5.1188 5.1188 5.2405 5.2405 7.0855 7.0855 7.9923 7.9923 8.0275 8.0275 9.2774 9.2774 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 ( 6346 PWs) bands (ev): -41.0171 -41.0171 -5.0104 -5.0104 3.8005 3.8005 4.4862 4.4862 4.5757 4.5757 7.1572 7.1572 8.3872 8.3872 8.8783 8.8783 8.9165 8.9165 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 ( 6355 PWs) bands (ev): -41.0170 -41.0170 -4.5826 -4.5824 1.9720 1.9880 3.9774 4.0001 4.0953 4.1086 7.2651 7.2755 8.2342 8.2465 9.1557 9.1692 9.5146 9.5156 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 ( 6362 PWs) bands (ev): -41.0168 -41.0168 -3.9339 -3.9337 0.2898 0.3022 3.4798 3.5152 3.8518 3.8559 7.0026 7.0049 8.5875 8.6011 9.0967 9.0968 10.1594 10.1734 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 ( 6371 PWs) bands (ev): -41.0167 -41.0167 -3.6404 -3.6404 -0.2717 -0.2592 3.1102 3.1414 4.0652 4.0668 6.9673 6.9689 8.6523 8.6577 8.6749 8.6775 12.0320 12.0538 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 ( 6370 PWs) bands (ev): -41.0168 -41.0168 -4.1593 -4.1590 0.7699 0.7873 3.1054 3.1410 4.5904 4.5917 7.2368 7.2419 8.5275 8.5276 8.9454 8.9475 10.7784 10.7835 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 ( 6347 PWs) bands (ev): -41.0170 -41.0170 -4.7651 -4.7650 2.4428 2.4715 3.7002 3.7482 5.1927 5.1945 7.4539 7.4674 8.1368 8.1368 8.9151 8.9176 9.7527 9.7797 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 ( 6369 PWs) bands (ev): -41.0170 -41.0170 -4.5393 -4.5393 1.3499 1.3499 4.6326 4.6326 4.7471 4.7471 6.8050 6.8050 8.2384 8.2384 8.2639 8.2639 11.1331 11.1332 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 ( 6355 PWs) bands (ev): -41.0170 -41.0170 -4.5826 -4.5824 1.9720 1.9880 3.9774 4.0001 4.0953 4.1086 7.2651 7.2755 8.2342 8.2465 9.1557 9.1692 9.5146 9.5156 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 ( 6362 PWs) bands (ev): -41.0169 -41.0169 -4.2760 -4.2760 1.7092 1.7092 3.3664 3.3664 3.4427 3.4427 6.4790 6.4790 7.1759 7.1759 11.0030 11.0030 11.0669 11.0669 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 ( 6342 PWs) bands (ev): -41.0167 -41.0167 -3.7124 -3.7124 0.5592 0.5807 2.6386 2.6793 3.1639 3.1669 6.4100 6.4192 7.5682 7.5947 11.1308 11.1429 11.2200 11.2223 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 ( 6372 PWs) bands (ev): -41.0167 -41.0167 -3.2855 -3.2847 -0.1435 -0.1116 1.9011 1.9502 3.3354 3.3367 6.5044 6.5140 9.5287 9.5667 10.6619 10.6622 10.9559 10.9594 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 ( 6379 PWs) bands (ev): -41.0167 -41.0167 -3.5790 -3.5789 0.2058 0.2428 1.8869 1.9414 3.8832 3.8841 6.8818 6.8890 10.0335 10.0339 10.4800 10.4943 10.8560 10.8625 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 ( 6370 PWs) bands (ev): -41.0168 -41.0168 -4.1593 -4.1590 0.7699 0.7873 3.1054 3.1410 4.5904 4.5917 7.2368 7.2419 8.5275 8.5276 8.9454 8.9475 10.7784 10.7835 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 ( 6354 PWs) bands (ev): -41.0168 -41.0168 -3.8968 -3.8968 -0.1602 -0.1602 4.3716 4.3716 4.4852 4.4852 6.5911 6.5911 7.9353 7.9353 7.9486 7.9486 11.6035 11.6035 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 ( 6362 PWs) bands (ev): -41.0168 -41.0168 -3.9339 -3.9337 0.2898 0.3022 3.4798 3.5152 3.8518 3.8559 7.0026 7.0049 8.5875 8.6011 9.0967 9.0968 10.1594 10.1734 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 ( 6342 PWs) bands (ev): -41.0167 -41.0167 -3.7124 -3.7124 0.5592 0.5807 2.6386 2.6793 3.1639 3.1669 6.4100 6.4192 7.5682 7.5947 11.1308 11.1429 11.2200 11.2223 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 ( 6366 PWs) bands (ev): -41.0166 -41.0166 -3.3181 -3.3181 0.0234 0.0234 2.7715 2.7715 2.8432 2.8432 5.6680 5.6680 6.6477 6.6477 13.2154 13.2154 13.2878 13.2878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0737 0.0737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 6379 PWs) bands (ev): -41.0166 -41.0166 -3.0851 -3.0840 -0.2605 -0.2386 2.1244 2.1620 2.8693 2.8713 6.0214 6.0329 7.3454 7.3724 13.0771 13.0791 13.2397 13.2410 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 ( 6372 PWs) bands (ev): -41.0167 -41.0167 -3.2855 -3.2847 -0.1435 -0.1116 1.9011 1.9502 3.3354 3.3367 6.5044 6.5140 9.5287 9.5667 10.6619 10.6622 10.9559 10.9594 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 ( 6371 PWs) bands (ev): -41.0167 -41.0167 -3.6404 -3.6404 -0.2717 -0.2592 3.1102 3.1414 4.0652 4.0668 6.9673 6.9689 8.6523 8.6577 8.6749 8.6775 12.0320 12.0538 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 ( 6355 PWs) bands (ev): -41.0170 -41.0170 -4.5826 -4.5824 1.9720 1.9880 3.9774 4.0001 4.0953 4.1086 7.2651 7.2755 8.2342 8.2465 9.1557 9.1692 9.5146 9.5156 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 ( 6347 PWs) bands (ev): -41.0170 -41.0170 -4.7651 -4.7650 2.4428 2.4715 3.7002 3.7482 5.1927 5.1945 7.4539 7.4674 8.1368 8.1368 8.9151 8.9176 9.7527 9.7797 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 ( 6353 PWs) bands (ev): -41.0168 -41.0168 -4.0790 -4.0788 1.0435 1.0727 2.7014 2.7558 3.7800 3.8267 7.6647 7.7024 8.0237 8.0346 9.0226 9.0279 10.9645 11.0042 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 ( 6358 PWs) bands (ev): -41.0167 -41.0167 -3.4911 -3.4909 0.0206 0.0481 2.2342 2.2858 3.2867 3.3328 7.6010 7.6397 8.4845 8.4935 9.9429 9.9613 11.1383 11.1678 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 ( 6362 PWs) bands (ev): -41.0168 -41.0168 -3.9339 -3.9337 0.2898 0.3022 3.4798 3.5152 3.8518 3.8559 7.0026 7.0049 8.5875 8.6011 9.0967 9.0968 10.1594 10.1734 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 ( 6370 PWs) bands (ev): -41.0168 -41.0168 -4.1593 -4.1590 0.7699 0.7873 3.1054 3.1410 4.5904 4.5917 7.2368 7.2419 8.5275 8.5276 8.9454 8.9475 10.7784 10.7835 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 ( 6353 PWs) bands (ev): -41.0168 -41.0168 -4.0790 -4.0788 1.0435 1.0727 2.7014 2.7558 3.7800 3.8267 7.6647 7.7024 8.0237 8.0346 9.0226 9.0279 10.9645 11.0042 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 ( 6342 PWs) bands (ev): -41.0167 -41.0167 -3.7124 -3.7124 0.5592 0.5807 2.6386 2.6793 3.1639 3.1669 6.4100 6.4192 7.5682 7.5947 11.1308 11.1429 11.2200 11.2223 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 ( 6380 PWs) bands (ev): -41.0166 -41.0166 -3.2376 -3.2367 -0.0267 0.0022 2.1929 2.2509 2.5276 2.5931 7.0701 7.0769 7.6585 7.6885 10.6597 10.6699 12.8201 12.8510 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 ( 6383 PWs) bands (ev): -41.0166 -41.0166 -3.1120 -3.1105 -0.1568 -0.1167 1.7222 1.7760 2.6290 2.6741 7.5524 7.5812 9.4284 9.4773 9.9838 9.9939 10.5840 10.5884 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 ( 6358 PWs) bands (ev): -41.0167 -41.0167 -3.4911 -3.4909 0.0206 0.0481 2.2342 2.2858 3.2867 3.3328 7.6010 7.6397 8.4845 8.4935 9.9429 9.9613 11.1383 11.1678 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 ( 6371 PWs) bands (ev): -41.0167 -41.0167 -3.6404 -3.6404 -0.2717 -0.2592 3.1102 3.1414 4.0652 4.0668 6.9673 6.9689 8.6523 8.6577 8.6749 8.6775 12.0320 12.0538 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 ( 6358 PWs) bands (ev): -41.0167 -41.0167 -3.4911 -3.4909 0.0206 0.0481 2.2342 2.2858 3.2867 3.3328 7.6010 7.6397 8.4845 8.4935 9.9429 9.9613 11.1383 11.1678 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 ( 6380 PWs) bands (ev): -41.0166 -41.0166 -3.2376 -3.2367 -0.0267 0.0022 2.1929 2.2509 2.5276 2.5931 7.0701 7.0769 7.6585 7.6885 10.6597 10.6699 12.8201 12.8510 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 ( 6379 PWs) bands (ev): -41.0166 -41.0166 -3.0851 -3.0840 -0.2605 -0.2386 2.1244 2.1620 2.8693 2.8713 6.0214 6.0329 7.3454 7.3724 13.0771 13.0791 13.2397 13.2410 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 ( 6372 PWs) bands (ev): -41.0167 -41.0167 -3.2855 -3.2847 -0.1435 -0.1116 1.9011 1.9502 3.3354 3.3367 6.5044 6.5140 9.5287 9.5667 10.6619 10.6622 10.9559 10.9594 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 ( 6358 PWs) bands (ev): -41.0167 -41.0167 -3.4911 -3.4909 0.0206 0.0481 2.2342 2.2858 3.2867 3.3328 7.6010 7.6397 8.4845 8.4935 9.9429 9.9613 11.1383 11.1678 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 ( 6379 PWs) bands (ev): -41.0167 -41.0167 -3.5790 -3.5789 0.2058 0.2428 1.8869 1.9414 3.8832 3.8841 6.8818 6.8890 10.0335 10.0339 10.4800 10.4943 10.8560 10.8625 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 ( 6383 PWs) bands (ev): -41.0166 -41.0166 -3.1120 -3.1105 -0.1568 -0.1167 1.7222 1.7760 2.6290 2.6741 7.5524 7.5812 9.4284 9.4773 9.9838 9.9939 10.5840 10.5884 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 5.6335 ev ! total energy = -31.75192164 Ry Harris-Foulkes estimate = -31.75192164 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -4.62460712 Ry hartree contribution = 4.71121564 Ry xc contribution = -12.89691604 Ry ewald contribution = -18.94159876 Ry smearing contrib. (-TS) = -0.00001536 Ry convergence has been achieved in 7 iterations Writing output data file LiAlGe.save init_run : 3.38s CPU 1.81s WALL ( 1 calls) electrons : 51.45s CPU 26.81s WALL ( 1 calls) Called by init_run: wfcinit : 2.66s CPU 1.41s WALL ( 1 calls) potinit : 0.07s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 42.23s CPU 21.91s WALL ( 8 calls) sum_band : 8.34s CPU 4.38s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.04s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.08s CPU 0.04s WALL ( 8 calls) newd : 0.86s CPU 0.49s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.13s WALL ( 748 calls) cegterg : 40.47s CPU 20.98s WALL ( 352 calls) Called by sum_band: sum_band:bec : 1.29s CPU 0.67s WALL ( 352 calls) addusdens : 0.45s CPU 0.27s WALL ( 8 calls) Called by *egterg: h_psi : 33.79s CPU 17.60s WALL ( 1258 calls) s_psi : 0.66s CPU 0.33s WALL ( 1258 calls) g_psi : 0.07s CPU 0.02s WALL ( 862 calls) cdiaghg : 6.12s CPU 3.16s WALL ( 1170 calls) cegterg:over : 0.60s CPU 0.30s WALL ( 862 calls) cegterg:upda : 0.72s CPU 0.36s WALL ( 862 calls) cegterg:last : 0.24s CPU 0.13s WALL ( 352 calls) cdiaghg:chol : 0.37s CPU 0.21s WALL ( 1170 calls) cdiaghg:inve : 0.08s CPU 0.05s WALL ( 1170 calls) cdiaghg:para : 0.44s CPU 0.23s WALL ( 2340 calls) Called by h_psi: h_psi:vloc : 32.24s CPU 16.82s WALL ( 1258 calls) h_psi:vnl : 1.53s CPU 0.77s WALL ( 1258 calls) add_vuspsi : 0.78s CPU 0.40s WALL ( 1258 calls) General routines calbec : 1.00s CPU 0.50s WALL ( 1610 calls) fft : 0.20s CPU 0.11s WALL ( 154 calls) fftw : 36.57s CPU 19.12s WALL ( 79720 calls) Parallel routines fft_scatter : 13.61s CPU 7.04s WALL ( 79874 calls) PWSCF : 57.75s CPU 32.85s WALL This run was terminated on: 5:42:47 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=