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 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized 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 57 57 15 3269 3269 467 Max 58 58 16 3275 3275 476 Sum 2053 2053 559 117783 117783 17007 bravais-lattice index = 14 lattice parameter (alat) = 8.4679 a.u. unit-cell volume = 832.7040 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 18.00 number of Kohn-Sham states= 26 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)= 8.467862 celldm(2)= 1.000000 celldm(3)= 1.583575 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 1.583575 ) 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 0.631483 ) 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 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 Li 3.00 6.94100 Li( 1.00) Te 6.00 127.60000 Te( 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) = ( 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 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= 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 0.1578706), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3157413), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1578706), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3157413), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1578706), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3157413), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1578706), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3157413), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1578706), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3157413), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1578706), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3157413), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1578706), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3157413), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1578706), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3157413), wk = 0.0306122 k( 25) = ( 0.0000000 -0.1649572 0.1578706), wk = 0.0306122 k( 26) = ( 0.0000000 -0.3299144 0.1578706), wk = 0.0306122 k( 27) = ( 0.0000000 -0.4948717 0.1578706), wk = 0.0306122 k( 28) = ( -0.1428571 -0.4123930 0.1578706), 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 -0.2857143 0.2500000), wk = 0.0612245 Dense grid: 117783 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 828, 26) NL pseudopotentials 0.73 Mb ( 414, 116) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3271) G-vector shells 0.01 Mb ( 1625) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.31 Mb ( 828, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.09 Mb ( 116, 2, 26) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 17.99269, renormalised to 18.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 6.3 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 total cpu time spent up to now is 10.8 secs total energy = -76.99630625 Ry Harris-Foulkes estimate = -77.14681979 Ry estimated scf accuracy < 0.20477998 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 3.4 total cpu time spent up to now is 17.0 secs total energy = -76.78874492 Ry Harris-Foulkes estimate = -77.37003300 Ry estimated scf accuracy < 2.13894819 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 2.3 total cpu time spent up to now is 22.5 secs total energy = -77.10931241 Ry Harris-Foulkes estimate = -77.12142549 Ry estimated scf accuracy < 0.05639061 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-04, avg # of iterations = 1.2 total cpu time spent up to now is 27.0 secs total energy = -77.10644682 Ry Harris-Foulkes estimate = -77.11218069 Ry estimated scf accuracy < 0.02224741 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 1.1 total cpu time spent up to now is 31.4 secs total energy = -77.10949556 Ry Harris-Foulkes estimate = -77.10958879 Ry estimated scf accuracy < 0.00046698 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-06, avg # of iterations = 5.0 total cpu time spent up to now is 39.1 secs total energy = -77.10975162 Ry Harris-Foulkes estimate = -77.10978622 Ry estimated scf accuracy < 0.00013232 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-07, avg # of iterations = 1.0 total cpu time spent up to now is 43.5 secs total energy = -77.10976934 Ry Harris-Foulkes estimate = -77.10977148 Ry estimated scf accuracy < 0.00000848 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-08, avg # of iterations = 2.0 total cpu time spent up to now is 48.3 secs total energy = -77.10977068 Ry Harris-Foulkes estimate = -77.10977212 Ry estimated scf accuracy < 0.00000492 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-08, avg # of iterations = 1.0 total cpu time spent up to now is 52.8 secs total energy = -77.10977145 Ry Harris-Foulkes estimate = -77.10977176 Ry estimated scf accuracy < 0.00000106 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-09, avg # of iterations = 2.2 total cpu time spent up to now is 57.6 secs total energy = -77.10977165 Ry Harris-Foulkes estimate = -77.10977167 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-10, avg # of iterations = 2.9 total cpu time spent up to now is 62.9 secs total energy = -77.10977167 Ry Harris-Foulkes estimate = -77.10977167 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-11, avg # of iterations = 1.9 total cpu time spent up to now is 67.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14749 PWs) bands (ev): -43.0027 -43.0027 -8.7364 -8.7364 -6.3035 -6.3035 -1.2497 -1.2497 0.6352 0.6352 1.1572 1.1572 2.6941 2.6941 2.7703 2.7703 3.6408 3.6408 4.0376 4.0376 5.9093 5.9093 6.0082 6.0082 7.0171 7.0171 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1579 ( 14695 PWs) bands (ev): -43.0027 -43.0027 -8.7198 -8.7198 -6.3679 -6.3679 -0.9074 -0.9074 0.6322 0.6322 1.1654 1.1655 1.7597 1.7597 3.2321 3.2321 3.6457 3.6457 4.0518 4.0524 5.7858 5.7858 5.8552 5.8567 7.5402 7.5402 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3157 ( 14732 PWs) bands (ev): -43.0027 -43.0027 -8.7027 -8.7027 -6.4307 -6.4307 -0.3754 -0.3754 0.5713 0.5713 1.0480 1.0480 1.1738 1.1738 3.3587 3.3587 3.6601 3.6601 4.0674 4.0674 5.6763 5.6763 5.7207 5.7207 7.5659 7.5660 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 14723 PWs) bands (ev): -43.0027 -43.0027 -8.6298 -8.6287 -6.2586 -6.2580 -1.3078 -1.1625 -0.2448 0.0487 0.7024 0.7574 2.5012 2.6250 3.1317 3.1844 3.7412 3.7450 3.8625 3.9096 5.7322 5.7594 6.3512 6.3521 7.3120 7.3751 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 0.7474 0.6911 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1579 ( 14711 PWs) bands (ev): -43.0027 -43.0027 -8.6143 -8.6132 -6.3150 -6.3144 -1.1278 -0.9572 -0.1581 0.2150 0.7026 0.7845 1.8307 2.0152 3.0881 3.3026 3.7892 3.8494 4.0030 4.1010 5.6548 5.6780 6.1956 6.1987 7.2619 7.2632 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 0.0801 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3157 ( 14704 PWs) bands (ev): -43.0027 -43.0027 -8.5983 -8.5972 -6.3705 -6.3702 -0.9279 -0.7693 0.0677 0.5274 0.6925 0.8522 1.2158 1.3558 3.0958 3.2117 3.7544 3.7786 4.1140 4.1966 5.6003 5.6282 6.2146 6.2165 7.2206 7.2619 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 0.5276 0.1588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 14700 PWs) bands (ev): -43.0026 -43.0026 -8.3567 -8.3552 -6.1635 -6.1626 -1.9225 -1.8274 -0.5044 -0.2752 0.3069 0.3577 1.9509 2.0981 2.3343 2.4295 3.5916 3.6078 3.9593 3.9754 6.5397 6.6207 7.0914 7.0956 7.4721 7.5155 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 0.0000 0.0000 k = 0.0000 0.3299 0.1579 ( 14695 PWs) bands (ev): -43.0026 -43.0026 -8.3452 -8.3436 -6.1948 -6.1937 -1.9971 -1.9226 -0.2097 0.0931 0.3289 0.4222 1.4321 1.7098 2.5043 2.7876 3.5036 3.5643 4.0728 4.1370 5.8603 5.9214 7.1001 7.1016 7.4152 7.4386 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 0.0000 0.0000 k = 0.0000 0.3299-0.3157 ( 14682 PWs) bands (ev): -43.0026 -43.0026 -8.3330 -8.3315 -6.2272 -6.2269 -2.0347 -1.9928 0.0881 0.2439 0.5587 0.5704 1.2518 1.4570 2.4151 2.6334 3.3983 3.4385 4.0342 4.0930 5.9260 5.9967 7.1255 7.1772 7.4145 7.4314 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 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 14688 PWs) bands (ev): -43.0026 -43.0026 -8.0897 -8.0889 -6.1046 -6.1041 -2.6091 -2.5909 -0.1306 -0.0480 0.2007 0.2169 1.4363 1.4989 1.7240 1.7444 3.4229 3.4294 3.7208 3.7218 6.6156 6.6202 7.2198 7.2211 7.8668 7.8672 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 0.9297 0.9246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1579 ( 14703 PWs) bands (ev): -43.0026 -43.0026 -8.0841 -8.0832 -6.1040 -6.1029 -2.7299 -2.7083 -0.0762 0.0290 0.3688 0.4684 0.9760 1.3043 2.1448 2.3680 3.3005 3.3498 3.7377 3.7625 5.6875 5.7129 7.5827 7.5886 7.8743 7.9243 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 0.7925 0.3822 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3157 ( 14704 PWs) bands (ev): -43.0026 -43.0026 -8.0781 -8.0773 -6.1041 -6.1040 -2.8226 -2.8144 -0.0092 0.0164 0.4444 0.4632 1.3670 1.4571 2.2428 2.3646 3.1997 3.2238 3.8062 3.8319 5.1826 5.2038 7.6667 7.6688 8.2580 8.2768 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 0.0243 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 14727 PWs) bands (ev): -43.0026 -43.0026 -8.4383 -8.4368 -6.1883 -6.1873 -1.6607 -1.4948 -0.5778 -0.2655 0.1578 0.3147 2.1808 2.3118 2.6243 2.7257 3.4736 3.5219 4.4744 4.6464 5.6604 5.6815 6.8075 6.8771 7.6010 7.6760 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 0.0000 0.0000 k = 0.1429 0.2474 0.1579 ( 14711 PWs) bands (ev): -43.0026 -43.0026 -8.4252 -8.4237 -6.2284 -6.2277 -1.6906 -1.5656 -0.2792 0.0158 0.2346 0.3672 1.7105 1.8728 2.6995 2.8922 3.4220 3.5615 4.5330 4.7080 5.5491 5.5639 6.7353 6.8086 7.2244 7.2844 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 0.0000 0.0000 k = 0.1429 0.2474-0.3157 ( 14684 PWs) bands (ev): -43.0026 -43.0026 -8.4119 -8.4103 -6.2682 -6.2678 -1.7132 -1.6079 -0.0515 0.2628 0.4767 0.5635 1.2995 1.4935 2.6022 2.8082 3.3614 3.4661 4.6898 4.8836 5.4573 5.4693 6.5346 6.5876 7.3746 7.4656 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 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 14694 PWs) bands (ev): -43.0026 -43.0026 -8.1570 -8.1557 -6.1137 -6.1125 -2.3652 -2.2630 -0.5371 -0.2705 -0.0315 0.1024 1.6701 1.7408 2.0010 2.0594 3.1432 3.1734 4.5928 4.7343 6.3395 6.3774 6.7935 6.8451 7.7423 7.8041 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 0.0000 0.0000 k = 0.1429 0.4124 0.1579 ( 14675 PWs) bands (ev): -43.0026 -43.0026 -8.1495 -8.1482 -6.1226 -6.1215 -2.4791 -2.3803 -0.5052 -0.2359 0.2344 0.3808 1.2857 1.5145 2.2625 2.4931 3.0675 3.2397 4.6355 4.7809 5.8165 5.8525 6.7061 6.7291 7.5665 7.5957 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 0.0000 0.0000 k = 0.1429 0.4124-0.3157 ( 14694 PWs) bands (ev): -43.0026 -43.0026 -8.1417 -8.1404 -6.1324 -6.1321 -2.5700 -2.4752 -0.4882 -0.2090 0.4168 0.5562 1.4446 1.6022 2.2209 2.4543 2.9989 3.2238 4.5727 4.6968 5.5718 5.6035 6.8457 6.9387 7.5788 7.6369 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 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 14682 PWs) bands (ev): -43.0026 -43.0026 -8.0096 -8.0091 -6.0912 -6.0895 -2.6872 -2.5971 -0.6814 -0.4542 0.3029 0.4378 1.2992 1.3404 1.6972 1.7413 3.0014 3.0323 4.5033 4.6253 6.1228 6.1586 7.3177 7.3980 8.3578 8.4111 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 0.0000 0.0000 k = 0.1429 0.5774 0.1579 ( 14709 PWs) bands (ev): -43.0026 -43.0026 -8.0061 -8.0056 -6.0804 -6.0792 -2.8168 -2.7264 -0.6790 -0.4327 0.4218 0.6218 1.0717 1.3569 2.0196 2.2200 2.9369 3.0735 4.4268 4.5344 5.9289 5.9511 6.8653 6.9285 8.0600 8.1528 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 0.0000 0.0000 k = 0.1429 0.5774-0.3157 ( 14710 PWs) bands (ev): -43.0026 -43.0026 -8.0027 -8.0022 -6.0691 -6.0688 -2.9324 -2.8421 -0.6722 -0.4094 0.3907 0.5161 1.5809 1.6067 2.1462 2.3170 2.9143 3.2051 4.4048 4.5061 5.2270 5.2387 7.3750 7.4521 7.6542 7.7560 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 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 14672 PWs) bands (ev): -43.0026 -43.0026 -7.9759 -7.9751 -6.0836 -6.0811 -2.6177 -2.4413 -1.1941 -0.8817 0.4536 0.5430 1.2092 1.2536 1.9173 1.9692 2.5404 2.5640 5.7754 5.7933 5.8683 6.1614 7.1063 7.1906 7.8282 7.8631 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 0.0000 0.0000 k = 0.2857 0.4949 0.1579 ( 14691 PWs) bands (ev): -43.0026 -43.0026 -7.9735 -7.9727 -6.0688 -6.0673 -2.7584 -2.5890 -1.1858 -0.8598 0.5346 0.6929 1.2043 1.3186 1.9955 2.2345 2.5778 2.8625 5.4523 5.6222 6.2530 6.2779 6.7548 6.8437 7.0700 7.0998 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 0.0000 0.0000 k = 0.2857 0.4949-0.3157 ( 14706 PWs) bands (ev): -43.0026 -43.0026 -7.9711 -7.9703 -6.0535 -6.0531 -2.8839 -2.7194 -1.1748 -0.8365 0.4578 0.5960 1.5648 1.7267 2.0569 2.1907 2.8259 3.1829 4.8520 4.9288 6.4359 6.5668 6.7335 6.7667 6.9482 6.9807 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 0.0000 0.0000 k = 0.0000-0.1650 0.1579 ( 14711 PWs) bands (ev): -43.0027 -43.0027 -8.6142 -8.6132 -6.3152 -6.3148 -1.1120 -0.9655 -0.1328 0.1560 0.7204 0.7804 1.9369 1.9748 3.1667 3.1913 3.7526 3.7769 3.9954 4.0390 5.6437 5.6746 6.3581 6.3583 7.3004 7.3159 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 0.5612 0.1764 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3299 0.1579 ( 14695 PWs) bands (ev): -43.0026 -43.0026 -8.3448 -8.3433 -6.1959 -6.1957 -1.9742 -1.9235 -0.1649 -0.0290 0.3663 0.4039 1.6588 1.6899 2.5421 2.5864 3.4853 3.4914 3.8818 3.9039 6.5049 6.5066 6.9839 7.1143 7.4325 7.4537 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4949 0.1579 ( 14703 PWs) bands (ev): -43.0026 -43.0026 -8.0837 -8.0830 -6.1052 -6.1047 -2.7154 -2.7122 -0.0351 -0.0135 0.3602 0.3965 1.1295 1.3384 2.1073 2.2747 3.2943 3.3193 3.6475 3.6517 5.9428 5.9608 7.6788 7.7236 7.8442 7.8706 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 0.9997 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.4124 0.1579 ( 14675 PWs) bands (ev): -43.0026 -43.0026 -8.1493 -8.1480 -6.1235 -6.1228 -2.4723 -2.3764 -0.5154 -0.2379 0.2057 0.4079 1.3904 1.4784 2.2459 2.4279 3.0594 3.2279 4.4482 4.5634 6.3163 6.3639 6.8881 6.9957 7.0325 7.0864 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.7560 ev ! total energy = -77.10977167 Ry Harris-Foulkes estimate = -77.10977167 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -5.21431148 Ry hartree contribution = 7.61896207 Ry xc contribution = -39.24313593 Ry ewald contribution = -40.27111473 Ry smearing contrib. (-TS) = -0.00017159 Ry convergence has been achieved in 12 iterations Writing output data file LiAlTe2.save init_run : 4.83s CPU 2.57s WALL ( 1 calls) electrons : 120.49s CPU 63.03s WALL ( 1 calls) Called by init_run: wfcinit : 3.58s CPU 1.83s WALL ( 1 calls) potinit : 0.23s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 93.55s CPU 48.35s WALL ( 12 calls) sum_band : 21.91s CPU 11.61s WALL ( 12 calls) v_of_rho : 0.31s CPU 0.16s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.30s CPU 0.15s WALL ( 13 calls) newd : 4.26s CPU 2.62s WALL ( 13 calls) mix_rho : 0.39s CPU 0.20s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.82s CPU 0.42s WALL ( 700 calls) cegterg : 84.24s CPU 43.61s WALL ( 336 calls) Called by sum_band: sum_band:bec : 3.50s CPU 1.78s WALL ( 336 calls) addusdens : 2.16s CPU 1.41s WALL ( 12 calls) Called by *egterg: h_psi : 68.18s CPU 35.33s WALL ( 1154 calls) s_psi : 2.61s CPU 1.40s WALL ( 1154 calls) g_psi : 0.13s CPU 0.07s WALL ( 790 calls) cdiaghg : 8.57s CPU 4.38s WALL ( 1126 calls) cegterg:over : 2.10s CPU 1.04s WALL ( 790 calls) cegterg:upda : 2.32s CPU 1.15s WALL ( 790 calls) cegterg:last : 0.70s CPU 0.37s WALL ( 337 calls) cdiaghg:chol : 0.61s CPU 0.31s WALL ( 1126 calls) cdiaghg:inve : 0.13s CPU 0.07s WALL ( 1126 calls) cdiaghg:para : 0.54s CPU 0.29s WALL ( 2252 calls) Called by h_psi: h_psi:vloc : 61.53s CPU 32.06s WALL ( 1154 calls) h_psi:vnl : 6.40s CPU 3.16s WALL ( 1154 calls) add_vuspsi : 3.38s CPU 1.67s WALL ( 1154 calls) General routines calbec : 4.02s CPU 2.02s WALL ( 1490 calls) fft : 0.52s CPU 0.28s WALL ( 243 calls) fftw : 71.99s CPU 37.45s WALL ( 105004 calls) Parallel routines fft_scatter : 20.06s CPU 10.61s WALL ( 105247 calls) PWSCF : 2m 9.31s CPU 1m10.64s WALL This run was terminated on: 5:58: 8 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=