Program PWSCF v.5.1.1 starts on 11Nov2015 at 12:45:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 104 104 28 3562 3562 512 Max 105 105 29 3565 3565 515 Sum 4993 4993 1369 171051 171051 24615 bravais-lattice index = 14 lattice parameter (alat) = 13.2848 a.u. unit-cell volume = 1215.9617 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.284774 celldm(2)= 1.000000 celldm(3)= 0.598862 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 0.598862 ) 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 1.669834 ) PseudoPot. # 1 for Li read from file: /home/autes/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 Si read from file: /home/autes/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 PseudoPot. # 3 for Y read from file: /home/autes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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) Si 4.00 28.08550 Si( 1.00) Y 11.00 88.90590 Y( 1.00) 12 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 = 2 180 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 inv. 180 deg rotation - cart. axis [0,0,1] 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 [0,1,0] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2783056), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5566112), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8349169), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2783056), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5566112), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8349169), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2783056), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5566112), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8349169), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2783056), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5566112), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8349169), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 171051 G-vectors FFT dimensions: ( 90, 90, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 912, 64) NL pseudopotentials 1.71 Mb ( 456, 246) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3564) G-vector shells 0.01 Mb ( 1564) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.56 Mb ( 912, 256) Each subspace H/S matrix 1.00 Mb ( 256, 256) Each matrix 0.48 Mb ( 246, 2, 64) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 53.97231, renormalised to 54.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 50.8 secs per-process dynamical memory: 78.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.70E-04, avg # of iterations = 1.9 total cpu time spent up to now is 84.5 secs total energy = -329.73083367 Ry Harris-Foulkes estimate = -329.86010656 Ry estimated scf accuracy < 0.35153809 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.51E-04, avg # of iterations = 2.4 total cpu time spent up to now is 102.8 secs total energy = -329.76273423 Ry Harris-Foulkes estimate = -329.77203431 Ry estimated scf accuracy < 0.03886186 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.20E-05, avg # of iterations = 4.0 total cpu time spent up to now is 122.6 secs total energy = -329.76860762 Ry Harris-Foulkes estimate = -329.76922890 Ry estimated scf accuracy < 0.00875920 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-05, avg # of iterations = 3.1 total cpu time spent up to now is 140.3 secs total energy = -329.76888956 Ry Harris-Foulkes estimate = -329.76911062 Ry estimated scf accuracy < 0.00341194 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.32E-06, avg # of iterations = 3.5 total cpu time spent up to now is 157.3 secs total energy = -329.76913745 Ry Harris-Foulkes estimate = -329.76918275 Ry estimated scf accuracy < 0.00032158 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.96E-07, avg # of iterations = 6.3 total cpu time spent up to now is 177.6 secs total energy = -329.76917608 Ry Harris-Foulkes estimate = -329.76918474 Ry estimated scf accuracy < 0.00003103 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.75E-08, avg # of iterations = 2.8 total cpu time spent up to now is 195.4 secs total energy = -329.76917525 Ry Harris-Foulkes estimate = -329.76918227 Ry estimated scf accuracy < 0.00001252 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 3.2 total cpu time spent up to now is 213.9 secs total energy = -329.76917845 Ry Harris-Foulkes estimate = -329.76917934 Ry estimated scf accuracy < 0.00000191 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-09, avg # of iterations = 3.3 total cpu time spent up to now is 232.3 secs total energy = -329.76917893 Ry Harris-Foulkes estimate = -329.76917902 Ry estimated scf accuracy < 0.00000025 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.68E-10, avg # of iterations = 2.6 total cpu time spent up to now is 249.1 secs total energy = -329.76917897 Ry Harris-Foulkes estimate = -329.76917898 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 3.9 total cpu time spent up to now is 270.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21505 PWs) bands (ev): -37.4712 -37.4712 -37.4592 -37.4592 -37.4592 -37.4592 -34.6719 -34.6719 -34.6435 -34.6435 -34.6435 -34.6435 -15.7018 -15.7018 -15.6938 -15.6938 -15.5976 -15.5976 -14.3493 -14.3493 -14.3368 -14.3368 -14.2252 -14.2252 -14.1769 -14.1769 -14.1410 -14.1410 -14.0830 -14.0830 -0.3061 -0.3061 0.9746 0.9746 1.6053 1.6053 4.7709 4.7709 4.7784 4.7784 5.8269 5.8269 5.8779 5.8779 6.2798 6.2798 7.3191 7.3191 7.5798 7.5798 7.8813 7.8813 7.8821 7.8821 8.2868 8.2868 8.5088 8.5088 8.5255 8.5255 8.9176 8.9176 8.9382 8.9382 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 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 0.2783 ( 21482 PWs) bands (ev): -37.4711 -37.4711 -37.4592 -37.4592 -37.4592 -37.4592 -34.6712 -34.6712 -34.6429 -34.6429 -34.6429 -34.6429 -15.7038 -15.7038 -15.6970 -15.6963 -15.6032 -15.6032 -14.3477 -14.3477 -14.3375 -14.3375 -14.2356 -14.2347 -14.1876 -14.1876 -14.1528 -14.1528 -14.0842 -14.0841 -0.0845 -0.0845 1.0594 1.0594 1.4794 1.4794 5.0629 5.0639 5.0639 5.0775 5.8426 5.8566 5.8915 5.8915 6.1186 6.1186 6.3451 6.3451 7.1475 7.1475 7.4288 7.4288 7.4297 7.4337 8.5031 8.5031 8.5219 8.5401 8.8143 8.8143 9.1804 9.1932 9.2319 9.2319 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5566 ( 21476 PWs) bands (ev): -37.4709 -37.4709 -37.4591 -37.4591 -37.4591 -37.4591 -34.6698 -34.6698 -34.6415 -34.6415 -34.6415 -34.6415 -15.7083 -15.7083 -15.7030 -15.7022 -15.6146 -15.6146 -14.3452 -14.3452 -14.3403 -14.3403 -14.2562 -14.2553 -14.2077 -14.2077 -14.1742 -14.1742 -14.0853 -14.0852 0.4819 0.4819 1.2113 1.2113 1.2465 1.2465 4.8860 4.8860 5.6096 5.6372 5.6372 5.6518 5.9479 5.9479 6.0804 6.1096 6.1096 6.1326 6.4677 6.4677 6.8405 6.8514 6.8577 6.8577 8.4555 8.4555 8.4807 8.4907 9.3751 9.3989 9.4098 9.4098 9.7740 9.8129 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.8349 ( 21494 PWs) bands (ev): -37.4709 -37.4709 -37.4591 -37.4591 -37.4591 -37.4591 -34.6691 -34.6691 -34.6409 -34.6409 -34.6409 -34.6409 -15.7106 -15.7106 -15.7057 -15.7057 -15.6205 -15.6205 -14.3445 -14.3445 -14.3424 -14.3424 -14.2662 -14.2662 -14.2168 -14.2168 -14.1837 -14.1837 -14.0854 -14.0854 0.9913 0.9913 1.1364 1.1364 1.1424 1.1424 4.3393 4.3393 5.4390 5.4390 5.7216 5.7216 5.7241 5.7241 6.5141 6.5141 6.5901 6.5901 6.6380 6.6380 6.7044 6.7044 6.7219 6.7219 8.1104 8.1104 8.1340 8.1340 9.3085 9.3085 9.3357 9.3358 9.6416 9.6421 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.0000 ( 21429 PWs) bands (ev): -37.4711 -37.4711 -37.4593 -37.4593 -37.4592 -37.4592 -34.6683 -34.6683 -34.6472 -34.6472 -34.6436 -34.6436 -15.6981 -15.6961 -15.6841 -15.6818 -15.6096 -15.6093 -14.3445 -14.3360 -14.3224 -14.3100 -14.2266 -14.2230 -14.1869 -14.1867 -14.1486 -14.1447 -14.1064 -14.1026 -0.1001 -0.0994 0.9202 0.9263 1.2946 1.3009 4.5888 4.5964 4.9577 4.9623 6.1449 6.1724 6.2839 6.3162 6.4050 6.4051 6.9386 6.9622 7.4349 7.4416 7.4473 7.4512 7.6511 7.6735 7.6809 7.6809 8.5497 8.5587 8.6164 8.6348 9.2194 9.2215 9.7651 9.7681 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9135 0.6708 0.5421 0.5405 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2783 ( 21459 PWs) bands (ev): -37.4710 -37.4710 -37.4592 -37.4592 -37.4592 -37.4592 -34.6676 -34.6676 -34.6465 -34.6465 -34.6429 -34.6429 -15.7005 -15.6985 -15.6871 -15.6848 -15.6148 -15.6144 -14.3442 -14.3342 -14.3235 -14.3091 -14.2351 -14.2315 -14.1987 -14.1986 -14.1597 -14.1553 -14.1086 -14.1049 0.1055 0.1066 1.0101 1.0166 1.2643 1.2710 4.8136 4.8270 5.0665 5.0793 6.1131 6.1221 6.1633 6.1776 6.3708 6.3924 6.4600 6.4737 6.5618 6.5715 7.2052 7.2106 7.3001 7.3157 8.4767 8.4815 8.7263 8.7452 8.8166 8.8446 9.0132 9.0263 9.5147 9.5274 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.5566 ( 21473 PWs) bands (ev): -37.4709 -37.4709 -37.4592 -37.4592 -37.4591 -37.4591 -34.6662 -34.6662 -34.6451 -34.6451 -34.6416 -34.6416 -15.7055 -15.7036 -15.6933 -15.6909 -15.6254 -15.6250 -14.3451 -14.3316 -14.3270 -14.3083 -14.2529 -14.2496 -14.2213 -14.2211 -14.1799 -14.1744 -14.1112 -14.1078 0.6225 0.6238 1.1612 1.1711 1.2039 1.2142 4.8752 4.8793 5.2663 5.2752 5.5142 5.5205 5.7437 5.7520 6.2041 6.2293 6.4645 6.4780 6.5713 6.5832 6.7262 6.7307 6.8414 6.8552 8.5263 8.5418 8.8510 8.8736 9.0374 9.0536 9.3237 9.3520 9.4816 9.5177 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.8349 ( 21502 PWs) bands (ev): -37.4709 -37.4709 -37.4591 -37.4591 -37.4591 -37.4591 -34.6655 -34.6655 -34.6445 -34.6445 -34.6409 -34.6409 -15.7081 -15.7062 -15.6964 -15.6942 -15.6308 -15.6305 -14.3463 -14.3318 -14.3289 -14.3088 -14.2620 -14.2591 -14.2317 -14.2315 -14.1888 -14.1826 -14.1117 -14.1085 1.0945 1.0945 1.1345 1.1346 1.1422 1.1423 4.3988 4.3999 5.0821 5.0822 5.8248 5.8287 5.9291 5.9446 6.1082 6.1112 6.3235 6.3286 6.3614 6.3712 6.7686 6.7742 6.8159 6.8191 8.4828 8.4977 8.7692 8.7914 9.0742 9.0748 9.2422 9.2432 9.4893 9.5513 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.0000 ( 21432 PWs) bands (ev): -37.4711 -37.4711 -37.4593 -37.4593 -37.4593 -37.4593 -34.6624 -34.6624 -34.6530 -34.6530 -34.6436 -34.6436 -15.6952 -15.6952 -15.6605 -15.6605 -15.6301 -15.6301 -14.3352 -14.3352 -14.2729 -14.2729 -14.2420 -14.2420 -14.1879 -14.1879 -14.1667 -14.1667 -14.1215 -14.1215 0.3326 0.3326 0.5853 0.5853 1.0678 1.0678 4.4620 4.4620 5.4837 5.4837 5.7357 5.7357 6.6318 6.6318 6.7639 6.7639 6.9282 6.9282 7.1459 7.1459 7.1637 7.1637 7.3974 7.3974 7.9832 7.9832 8.2119 8.2119 8.5587 8.5587 9.8556 9.8556 10.1232 10.1232 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.2783 ( 21456 PWs) bands (ev): -37.4710 -37.4710 -37.4593 -37.4593 -37.4592 -37.4592 -34.6617 -34.6617 -34.6523 -34.6523 -34.6429 -34.6429 -15.6979 -15.6976 -15.6646 -15.6635 -15.6350 -15.6342 -14.3350 -14.3334 -14.2753 -14.2722 -14.2481 -14.2459 -14.2005 -14.2003 -14.1764 -14.1761 -14.1272 -14.1270 0.5027 0.5060 0.6968 0.6996 1.1145 1.1222 4.6552 4.6652 5.4011 5.4045 5.6297 5.6383 6.2902 6.3068 6.3768 6.3827 6.7287 6.7343 6.8883 6.8932 6.9420 6.9421 7.2462 7.2525 8.4012 8.4097 8.5228 8.5262 8.7998 8.8022 9.4817 9.4832 9.6294 9.6317 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.5566 ( 21464 PWs) bands (ev): -37.4709 -37.4709 -37.4592 -37.4592 -37.4591 -37.4591 -34.6603 -34.6603 -34.6510 -34.6510 -34.6416 -34.6416 -15.7031 -15.7028 -15.6718 -15.6707 -15.6443 -15.6435 -14.3342 -14.3325 -14.2813 -14.2770 -14.2590 -14.2560 -14.2245 -14.2238 -14.1924 -14.1924 -14.1354 -14.1352 0.8966 0.9010 0.9572 0.9624 1.1961 1.2053 4.8346 4.8347 5.0760 5.0810 5.3230 5.3355 5.8091 5.8336 6.0563 6.0661 6.5642 6.5810 6.6424 6.6491 6.8341 6.8343 6.9460 6.9487 8.3962 8.4029 8.9872 9.0082 9.0592 9.0839 9.4316 9.4510 9.6950 9.7305 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774-0.8349 ( 21436 PWs) bands (ev): -37.4708 -37.4708 -37.4591 -37.4591 -37.4591 -37.4591 -34.6596 -34.6596 -34.6503 -34.6503 -34.6409 -34.6409 -15.7057 -15.7057 -15.6750 -15.6750 -15.6487 -15.6487 -14.3338 -14.3338 -14.2845 -14.2845 -14.2623 -14.2623 -14.2352 -14.2352 -14.1987 -14.1987 -14.1381 -14.1381 1.1329 1.1329 1.1359 1.1359 1.2136 1.2136 4.4581 4.4581 4.9037 4.9037 5.4930 5.4930 5.8990 5.8990 6.1340 6.1340 6.1674 6.1674 6.5652 6.5652 6.6316 6.6316 6.8978 6.8978 8.6223 8.6223 8.9028 8.9028 9.2400 9.2400 9.2767 9.2767 9.6446 9.6446 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4330-0.0000 ( 21475 PWs) bands (ev): -37.4711 -37.4711 -37.4593 -37.4593 -37.4593 -37.4593 -34.6624 -34.6624 -34.6530 -34.6530 -34.6436 -34.6436 -15.6943 -15.6943 -15.6622 -15.6622 -15.6294 -15.6294 -14.3324 -14.3324 -14.2823 -14.2823 -14.2366 -14.2366 -14.1881 -14.1881 -14.1606 -14.1606 -14.1261 -14.1261 0.2664 0.2664 0.8313 0.8313 0.8727 0.8727 4.7415 4.7415 5.0725 5.0725 5.7416 5.7416 6.6380 6.6380 6.8544 6.8544 6.8698 6.8698 7.1377 7.1377 7.3605 7.3605 7.3994 7.3994 7.8591 7.8591 8.3172 8.3172 8.5957 8.5957 9.7722 9.7722 10.4251 10.4252 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4330 0.2783 ( 21458 PWs) bands (ev): -37.4710 -37.4710 -37.4593 -37.4593 -37.4592 -37.4592 -34.6617 -34.6617 -34.6523 -34.6523 -34.6429 -34.6429 -15.6969 -15.6967 -15.6660 -15.6654 -15.6341 -15.6337 -14.3319 -14.3301 -14.2844 -14.2842 -14.2415 -14.2412 -14.2005 -14.2005 -14.1701 -14.1698 -14.1316 -14.1315 0.4357 0.4380 0.9280 0.9306 0.9440 0.9473 4.9049 4.9075 5.0747 5.0757 5.6580 5.6581 6.3229 6.3292 6.3805 6.3832 6.6672 6.6675 6.8695 6.8788 7.0370 7.0405 7.2580 7.2648 8.4259 8.4288 8.5080 8.5088 8.8433 8.8467 9.4760 9.4769 9.9651 9.9708 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4330 0.5566 ( 21460 PWs) bands (ev): -37.4709 -37.4709 -37.4592 -37.4592 -37.4592 -37.4592 -34.6604 -34.6604 -34.6509 -34.6509 -34.6416 -34.6416 -15.7022 -15.7020 -15.6732 -15.6726 -15.6434 -15.6430 -14.3304 -14.3284 -14.2910 -14.2907 -14.2528 -14.2519 -14.2243 -14.2241 -14.1859 -14.1854 -14.1394 -14.1393 0.8396 0.8431 1.0743 1.0756 1.1419 1.1434 4.8635 4.8667 5.1401 5.1409 5.1853 5.1906 5.9239 5.9280 6.1509 6.1554 6.3848 6.3902 6.5863 6.5919 6.7380 6.7435 7.0657 7.0684 8.7280 8.7318 8.8389 8.8461 9.1685 9.1793 9.2405 9.2478 9.6873 9.6925 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.4330-0.8349 ( 21472 PWs) bands (ev): -37.4708 -37.4708 -37.4591 -37.4591 -37.4591 -37.4591 -34.6597 -34.6597 -34.6503 -34.6503 -34.6409 -34.6409 -15.7048 -15.7048 -15.6767 -15.6767 -15.6480 -15.6480 -14.3295 -14.3295 -14.2956 -14.2956 -14.2586 -14.2586 -14.2353 -14.2353 -14.1917 -14.1917 -14.1419 -14.1419 1.1329 1.1329 1.1360 1.1360 1.2118 1.2118 4.5532 4.5532 4.8938 4.8938 5.2540 5.2540 6.0606 6.0606 6.1389 6.1389 6.2695 6.2695 6.3292 6.3292 6.6422 6.6422 7.0134 7.0134 8.8110 8.8110 9.0792 9.0792 9.0974 9.0974 9.1641 9.1641 9.6087 9.6088 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 7.6832 ev ! total energy = -329.76917897 Ry Harris-Foulkes estimate = -329.76917898 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -86.66967635 Ry hartree contribution = 55.25484691 Ry xc contribution = -83.13489733 Ry ewald contribution = -215.21930788 Ry smearing contrib. (-TS) = -0.00014431 Ry convergence has been achieved in 11 iterations Writing output data file LiYSi.save init_run : 22.39s CPU 32.39s WALL ( 1 calls) electrons : 214.92s CPU 219.77s WALL ( 1 calls) Called by init_run: wfcinit : 10.17s CPU 11.20s WALL ( 1 calls) potinit : 0.52s CPU 1.84s WALL ( 1 calls) Called by electrons: c_bands : 172.72s CPU 175.40s WALL ( 12 calls) sum_band : 33.51s CPU 33.93s WALL ( 12 calls) v_of_rho : 0.47s CPU 1.28s WALL ( 12 calls) v_h : 0.04s CPU 0.04s WALL ( 12 calls) v_xc : 0.42s CPU 0.82s WALL ( 12 calls) newd : 8.63s CPU 8.81s WALL ( 12 calls) mix_rho : 0.43s CPU 1.42s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.75s CPU 0.83s WALL ( 400 calls) cegterg : 159.93s CPU 162.54s WALL ( 192 calls) Called by sum_band: sum_band:bec : 1.53s CPU 1.58s WALL ( 192 calls) addusdens : 3.57s CPU 3.57s WALL ( 12 calls) Called by *egterg: h_psi : 116.76s CPU 118.15s WALL ( 846 calls) s_psi : 11.86s CPU 11.88s WALL ( 846 calls) g_psi : 0.23s CPU 0.24s WALL ( 638 calls) cdiaghg : 17.11s CPU 17.44s WALL ( 814 calls) cegterg:over : 8.89s CPU 8.77s WALL ( 638 calls) cegterg:upda : 3.93s CPU 4.15s WALL ( 638 calls) cegterg:last : 1.94s CPU 2.00s WALL ( 192 calls) Called by h_psi: h_psi:vloc : 92.27s CPU 92.79s WALL ( 846 calls) h_psi:vnl : 23.88s CPU 24.67s WALL ( 846 calls) add_vuspsi : 10.46s CPU 10.74s WALL ( 846 calls) General routines calbec : 18.22s CPU 18.62s WALL ( 1038 calls) fft : 0.60s CPU 1.59s WALL ( 230 calls) fftw : 103.27s CPU 103.63s WALL ( 151072 calls) Parallel routines fft_scatter : 38.11s CPU 39.14s WALL ( 151302 calls) PWSCF : 4m 9.95s CPU 4m46.94s WALL This run was terminated on: 12:49:56 11Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=