Program PWSCF v.5.1.1 starts on 11Nov2015 at 13:17:19 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 103 103 28 3557 3557 512 Max 105 105 29 3560 3560 515 Sum 4993 4993 1369 170811 170811 24615 bravais-lattice index = 14 lattice parameter (alat) = 13.2715 a.u. unit-cell volume = 1214.1178 (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)= 13.271546 celldm(2)= 1.000000 celldm(3)= 0.599744 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 0.599744 ) 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 1.667379 ) 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 0.2778965), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5557930), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8336895), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2778965), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5557930), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8336895), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2778965), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5557930), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8336895), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2778965), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5557930), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8336895), 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: 170811 G-vectors FFT dimensions: ( 90, 90, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 908, 64) NL pseudopotentials 1.70 Mb ( 454, 246) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3560) G-vector shells 0.01 Mb ( 1639) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.55 Mb ( 908, 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 52.0 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 = 6.72E-04, avg # of iterations = 1.9 total cpu time spent up to now is 85.8 secs total energy = -329.73035925 Ry Harris-Foulkes estimate = -329.86085690 Ry estimated scf accuracy < 0.35416528 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.56E-04, avg # of iterations = 2.3 total cpu time spent up to now is 103.9 secs total energy = -329.76262892 Ry Harris-Foulkes estimate = -329.77188978 Ry estimated scf accuracy < 0.03883654 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.19E-05, avg # of iterations = 4.1 total cpu time spent up to now is 124.0 secs total energy = -329.76854998 Ry Harris-Foulkes estimate = -329.76904501 Ry estimated scf accuracy < 0.00830728 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 2.2 total cpu time spent up to now is 139.7 secs total energy = -329.76877788 Ry Harris-Foulkes estimate = -329.76891358 Ry estimated scf accuracy < 0.00311659 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.77E-06, avg # of iterations = 2.9 total cpu time spent up to now is 156.4 secs total energy = -329.76897359 Ry Harris-Foulkes estimate = -329.76901251 Ry estimated scf accuracy < 0.00023138 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.28E-07, avg # of iterations = 5.1 total cpu time spent up to now is 176.9 secs total energy = -329.76900814 Ry Harris-Foulkes estimate = -329.76901837 Ry estimated scf accuracy < 0.00003366 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.23E-08, avg # of iterations = 2.3 total cpu time spent up to now is 194.0 secs total energy = -329.76900847 Ry Harris-Foulkes estimate = -329.76901318 Ry estimated scf accuracy < 0.00000802 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 3.2 total cpu time spent up to now is 213.1 secs total energy = -329.76901062 Ry Harris-Foulkes estimate = -329.76901158 Ry estimated scf accuracy < 0.00000201 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.71E-09, avg # of iterations = 3.2 total cpu time spent up to now is 231.4 secs total energy = -329.76901109 Ry Harris-Foulkes estimate = -329.76901121 Ry estimated scf accuracy < 0.00000029 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.37E-10, avg # of iterations = 3.2 total cpu time spent up to now is 248.9 secs total energy = -329.76901115 Ry Harris-Foulkes estimate = -329.76901116 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.65E-11, avg # of iterations = 3.0 total cpu time spent up to now is 266.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21457 PWs) bands (ev): -37.4536 -37.4536 -37.4398 -37.4398 -37.4398 -37.4398 -34.6539 -34.6539 -34.6248 -34.6248 -34.6248 -34.6248 -15.6847 -15.6847 -15.6764 -15.6764 -15.5787 -15.5787 -14.3336 -14.3336 -14.3202 -14.3202 -14.2070 -14.2070 -14.1576 -14.1576 -14.1224 -14.1224 -14.0631 -14.0631 -0.2945 -0.2945 0.9853 0.9853 1.6301 1.6301 4.7891 4.7891 4.7967 4.7967 5.8399 5.8399 5.8907 5.8907 6.2775 6.2775 7.3226 7.3226 7.5639 7.5639 7.9210 7.9210 7.9223 7.9223 8.2981 8.2981 8.5183 8.5183 8.5347 8.5347 8.9330 8.9330 8.9537 8.9537 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 0.9999 0.9999 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 0.2779 ( 21440 PWs) bands (ev): -37.4535 -37.4535 -37.4398 -37.4398 -37.4398 -37.4398 -34.6532 -34.6532 -34.6242 -34.6242 -34.6242 -34.6242 -15.6868 -15.6868 -15.6796 -15.6789 -15.5842 -15.5842 -14.3320 -14.3320 -14.3209 -14.3209 -14.2174 -14.2165 -14.1683 -14.1683 -14.1341 -14.1341 -14.0643 -14.0642 -0.0729 -0.0729 1.0692 1.0692 1.5010 1.5010 5.0817 5.0825 5.0825 5.0961 5.8550 5.8688 5.9036 5.9036 6.1233 6.1233 6.3517 6.3517 7.1413 7.1413 7.4543 7.4543 7.4552 7.4592 8.5172 8.5172 8.5365 8.5536 8.8250 8.8250 9.2069 9.2181 9.2578 9.2578 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 0.5558 ( 21464 PWs) bands (ev): -37.4534 -37.4534 -37.4398 -37.4398 -37.4398 -37.4398 -34.6518 -34.6518 -34.6228 -34.6228 -34.6228 -34.6228 -15.6911 -15.6911 -15.6855 -15.6848 -15.5957 -15.5957 -14.3296 -14.3296 -14.3236 -14.3236 -14.2380 -14.2370 -14.1881 -14.1881 -14.1555 -14.1555 -14.0653 -14.0652 0.4923 0.4923 1.2204 1.2204 1.2629 1.2629 4.8946 4.8946 5.6284 5.6561 5.6561 5.6705 5.9511 5.9511 6.0927 6.1214 6.1214 6.1446 6.4893 6.4893 6.8577 6.8684 6.8747 6.8747 8.4694 8.4694 8.4947 8.5038 9.4000 9.4253 9.4338 9.4339 9.8052 9.8452 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 0.0000-0.8337 ( 21494 PWs) bands (ev): -37.4533 -37.4533 -37.4397 -37.4397 -37.4397 -37.4397 -34.6511 -34.6511 -34.6222 -34.6222 -34.6222 -34.6222 -15.6934 -15.6934 -15.6882 -15.6882 -15.6016 -15.6016 -14.3290 -14.3290 -14.3257 -14.3257 -14.2480 -14.2480 -14.1972 -14.1972 -14.1651 -14.1651 -14.0654 -14.0654 0.9936 0.9936 1.1510 1.1510 1.1586 1.1586 4.3480 4.3480 5.4460 5.4460 5.7382 5.7382 5.7406 5.7406 6.5412 6.5412 6.6053 6.6053 6.6529 6.6529 6.7207 6.7207 6.7375 6.7375 8.1192 8.1192 8.1423 8.1423 9.3318 9.3318 9.3591 9.3591 9.6808 9.6811 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 ( 21425 PWs) bands (ev): -37.4536 -37.4536 -37.4399 -37.4399 -37.4398 -37.4398 -34.6502 -34.6502 -34.6285 -34.6285 -34.6249 -34.6249 -15.6809 -15.6789 -15.6666 -15.6642 -15.5908 -15.5905 -14.3283 -14.3199 -14.3056 -14.2932 -14.2083 -14.2047 -14.1682 -14.1679 -14.1301 -14.1261 -14.0870 -14.0831 -0.0876 -0.0869 0.9318 0.9377 1.3166 1.3227 4.6044 4.6120 4.9751 4.9797 6.1631 6.1905 6.3012 6.3333 6.4049 6.4051 6.9600 6.9833 7.4335 7.4363 7.4580 7.4593 7.6667 7.6824 7.6871 7.6948 8.5658 8.5752 8.6368 8.6556 9.2339 9.2360 9.7799 9.7829 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 0.8783 0.6945 0.6163 0.4777 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2779 ( 21420 PWs) bands (ev): -37.4535 -37.4535 -37.4398 -37.4398 -37.4398 -37.4398 -34.6495 -34.6495 -34.6279 -34.6279 -34.6242 -34.6242 -15.6833 -15.6813 -15.6696 -15.6672 -15.5960 -15.5956 -14.3281 -14.3181 -14.3066 -14.2923 -14.2168 -14.2132 -14.1799 -14.1798 -14.1412 -14.1367 -14.0892 -14.0854 0.1179 0.1189 1.0208 1.0270 1.2844 1.2909 4.8290 4.8423 5.0816 5.0943 6.1243 6.1336 6.1772 6.1918 6.3858 6.4068 6.4742 6.4876 6.5693 6.5786 7.2081 7.2135 7.3209 7.3362 8.4895 8.4944 8.7447 8.7634 8.8353 8.8641 9.0332 9.0447 9.5343 9.5469 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 0.5558 ( 21438 PWs) bands (ev): -37.4534 -37.4534 -37.4398 -37.4398 -37.4398 -37.4398 -34.6481 -34.6481 -34.6265 -34.6265 -34.6229 -34.6229 -15.6882 -15.6862 -15.6757 -15.6733 -15.6066 -15.6062 -14.3288 -14.3156 -14.3101 -14.2916 -14.2347 -14.2314 -14.2023 -14.2021 -14.1614 -14.1557 -14.0917 -14.0882 0.6339 0.6351 1.1746 1.1850 1.2155 1.2261 4.8866 4.8907 5.2787 5.2872 5.5261 5.5322 5.7535 5.7620 6.2229 6.2480 6.4807 6.4945 6.5908 6.6028 6.7390 6.7434 6.8579 6.8718 8.5455 8.5610 8.8683 8.8906 9.0524 9.0691 9.3425 9.3717 9.5074 9.5437 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 0.2887-0.8337 ( 21490 PWs) bands (ev): -37.4533 -37.4533 -37.4397 -37.4397 -37.4397 -37.4397 -34.6474 -34.6474 -34.6259 -34.6259 -34.6222 -34.6222 -15.6908 -15.6888 -15.6788 -15.6765 -15.6120 -15.6117 -14.3300 -14.3156 -14.3121 -14.2921 -14.2438 -14.2409 -14.2127 -14.2124 -14.1703 -14.1639 -14.0922 -14.0889 1.0975 1.0975 1.1494 1.1496 1.1578 1.1579 4.4100 4.4112 5.0892 5.0893 5.8397 5.8434 5.9482 5.9637 6.1253 6.1283 6.3376 6.3430 6.3779 6.3876 6.7849 6.7902 6.8351 6.8381 8.5006 8.5153 8.7800 8.8017 9.0962 9.0966 9.2675 9.2687 9.5180 9.5783 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 ( 21412 PWs) bands (ev): -37.4535 -37.4535 -37.4399 -37.4399 -37.4399 -37.4399 -34.6442 -34.6442 -34.6345 -34.6345 -34.6249 -34.6249 -15.6779 -15.6779 -15.6425 -15.6425 -15.6116 -15.6116 -14.3188 -14.3188 -14.2551 -14.2551 -14.2239 -14.2239 -14.1698 -14.1698 -14.1485 -14.1485 -14.1024 -14.1024 0.3477 0.3477 0.5984 0.5984 1.0847 1.0847 4.4762 4.4762 5.4983 5.4983 5.7594 5.7594 6.6354 6.6354 6.7831 6.7831 6.9529 6.9529 7.1563 7.1563 7.1793 7.1793 7.3789 7.3789 7.9912 7.9912 8.2323 8.2323 8.5832 8.5832 9.8684 9.8684 10.1397 10.1398 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 0.2779 ( 21424 PWs) bands (ev): -37.4535 -37.4535 -37.4399 -37.4399 -37.4398 -37.4398 -34.6435 -34.6435 -34.6339 -34.6339 -34.6242 -34.6242 -15.6806 -15.6803 -15.6466 -15.6455 -15.6165 -15.6157 -14.3185 -14.3169 -14.2574 -14.2544 -14.2301 -14.2279 -14.1823 -14.1821 -14.1582 -14.1579 -14.1081 -14.1078 0.5180 0.5212 0.7089 0.7117 1.1302 1.1378 4.6695 4.6793 5.4154 5.4187 5.6450 5.6535 6.3026 6.3191 6.3837 6.3894 6.7444 6.7492 6.8924 6.8971 6.9653 6.9657 7.2622 7.2684 8.4197 8.4281 8.5314 8.5348 8.8239 8.8258 9.4986 9.5009 9.6458 9.6481 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 0.5558 ( 21426 PWs) bands (ev): -37.4534 -37.4534 -37.4398 -37.4398 -37.4397 -37.4397 -34.6421 -34.6421 -34.6325 -34.6325 -34.6229 -34.6229 -15.6858 -15.6855 -15.6538 -15.6527 -15.6258 -15.6250 -14.3177 -14.3160 -14.2634 -14.2591 -14.2409 -14.2379 -14.2065 -14.2058 -14.1743 -14.1742 -14.1162 -14.1160 0.9122 0.9166 0.9678 0.9731 1.2074 1.2166 4.8484 4.8485 5.0887 5.0937 5.3294 5.3420 5.8224 5.8467 6.0683 6.0780 6.5817 6.5986 6.6562 6.6630 6.8571 6.8572 6.9661 6.9688 8.4185 8.4254 9.0147 9.0367 9.0672 9.0926 9.4492 9.4679 9.7179 9.7527 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 = 0.0000-0.5774-0.8337 ( 21416 PWs) bands (ev): -37.4533 -37.4533 -37.4397 -37.4397 -37.4397 -37.4397 -34.6414 -34.6414 -34.6318 -34.6318 -34.6223 -34.6223 -15.6883 -15.6883 -15.6570 -15.6570 -15.6302 -15.6302 -14.3172 -14.3172 -14.2665 -14.2665 -14.2442 -14.2442 -14.2172 -14.2172 -14.1806 -14.1806 -14.1189 -14.1189 1.1482 1.1482 1.1514 1.1514 1.2168 1.2168 4.4720 4.4720 4.9098 4.9098 5.5124 5.5124 5.9118 5.9118 6.1442 6.1442 6.1813 6.1813 6.5781 6.5781 6.6561 6.6561 6.9190 6.9190 8.6599 8.6599 8.9260 8.9260 9.2468 9.2468 9.3020 9.3020 9.6545 9.6545 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 ( 21435 PWs) bands (ev): -37.4535 -37.4535 -37.4399 -37.4399 -37.4399 -37.4399 -34.6442 -34.6442 -34.6345 -34.6345 -34.6249 -34.6249 -15.6770 -15.6770 -15.6443 -15.6443 -15.6109 -15.6109 -14.3159 -14.3159 -14.2648 -14.2648 -14.2183 -14.2183 -14.1700 -14.1700 -14.1422 -14.1422 -14.1072 -14.1072 0.2807 0.2807 0.8431 0.8431 0.8915 0.8915 4.7577 4.7577 5.0886 5.0886 5.7600 5.7600 6.6415 6.6415 6.8760 6.8760 6.8904 6.8904 7.1464 7.1464 7.3792 7.3792 7.3845 7.3845 7.8686 7.8686 8.3347 8.3347 8.6211 8.6211 9.7858 9.7858 10.4400 10.4401 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 0.2779 ( 21426 PWs) bands (ev): -37.4535 -37.4535 -37.4399 -37.4399 -37.4398 -37.4398 -34.6435 -34.6435 -34.6338 -34.6338 -34.6242 -34.6242 -15.6796 -15.6794 -15.6480 -15.6474 -15.6156 -15.6152 -14.3154 -14.3136 -14.2668 -14.2667 -14.2232 -14.2229 -14.1824 -14.1824 -14.1517 -14.1513 -14.1126 -14.1126 0.4498 0.4522 0.9392 0.9415 0.9619 0.9648 4.9201 4.9226 5.0889 5.0898 5.6744 5.6745 6.3336 6.3400 6.3908 6.3935 6.6689 6.6694 6.8916 6.9009 7.0462 7.0496 7.2784 7.2853 8.4371 8.4400 8.5265 8.5272 8.8683 8.8718 9.4915 9.4927 9.9825 9.9885 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 0.5558 ( 21436 PWs) bands (ev): -37.4534 -37.4534 -37.4398 -37.4398 -37.4398 -37.4398 -34.6421 -34.6421 -34.6325 -34.6325 -34.6229 -34.6229 -15.6848 -15.6846 -15.6552 -15.6546 -15.6249 -15.6244 -14.3139 -14.3119 -14.2734 -14.2731 -14.2345 -14.2336 -14.2063 -14.2060 -14.1675 -14.1670 -14.1204 -14.1203 0.8529 0.8563 1.0907 1.0920 1.1498 1.1512 4.8768 4.8801 5.1540 5.1548 5.1925 5.1978 5.9350 5.9390 6.1672 6.1717 6.3983 6.4036 6.6020 6.6075 6.7538 6.7592 7.0911 7.0937 8.7479 8.7514 8.8608 8.8684 9.1979 9.2105 9.2519 9.2572 9.7104 9.7161 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 0.4330-0.8337 ( 21442 PWs) bands (ev): -37.4533 -37.4533 -37.4397 -37.4397 -37.4397 -37.4397 -34.6414 -34.6414 -34.6318 -34.6318 -34.6223 -34.6223 -15.6874 -15.6874 -15.6587 -15.6587 -15.6294 -15.6294 -14.3129 -14.3129 -14.2780 -14.2780 -14.2402 -14.2402 -14.2173 -14.2173 -14.1733 -14.1733 -14.1229 -14.1229 1.1481 1.1481 1.1516 1.1516 1.2150 1.2150 4.5673 4.5673 4.8998 4.8998 5.2716 5.2716 6.0743 6.0743 6.1499 6.1499 6.2857 6.2857 6.3443 6.3443 6.6571 6.6571 7.0404 7.0404 8.8493 8.8493 9.1029 9.1029 9.1206 9.1206 9.1729 9.1729 9.6361 9.6362 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 7.6936 ev ! total energy = -329.76901115 Ry Harris-Foulkes estimate = -329.76901116 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -86.44910820 Ry hartree contribution = 55.18058145 Ry xc contribution = -83.14071520 Ry ewald contribution = -215.35962269 Ry smearing contrib. (-TS) = -0.00014651 Ry convergence has been achieved in 11 iterations Writing output data file LiYSi.save init_run : 15.32s CPU 27.03s WALL ( 1 calls) electrons : 210.19s CPU 215.09s WALL ( 1 calls) Called by init_run: wfcinit : 10.72s CPU 11.47s WALL ( 1 calls) potinit : 0.62s CPU 1.76s WALL ( 1 calls) Called by electrons: c_bands : 167.92s CPU 171.03s WALL ( 12 calls) sum_band : 33.08s CPU 33.49s WALL ( 12 calls) v_of_rho : 0.64s CPU 1.37s WALL ( 12 calls) v_h : 0.08s CPU 0.09s WALL ( 12 calls) v_xc : 0.55s CPU 0.93s WALL ( 12 calls) newd : 8.76s CPU 8.79s WALL ( 12 calls) mix_rho : 0.72s CPU 1.34s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.75s CPU 0.84s WALL ( 400 calls) cegterg : 155.19s CPU 158.04s WALL ( 192 calls) Called by sum_band: sum_band:bec : 1.55s CPU 1.60s WALL ( 192 calls) addusdens : 3.55s CPU 3.56s WALL ( 12 calls) Called by *egterg: h_psi : 115.18s CPU 116.24s WALL ( 790 calls) s_psi : 11.75s CPU 11.79s WALL ( 790 calls) g_psi : 0.24s CPU 0.27s WALL ( 582 calls) cdiaghg : 15.36s CPU 15.86s WALL ( 758 calls) cegterg:over : 8.69s CPU 8.50s WALL ( 582 calls) cegterg:upda : 3.70s CPU 3.91s WALL ( 582 calls) cegterg:last : 1.92s CPU 2.00s WALL ( 192 calls) Called by h_psi: h_psi:vloc : 91.17s CPU 91.74s WALL ( 790 calls) h_psi:vnl : 23.66s CPU 24.10s WALL ( 790 calls) add_vuspsi : 10.16s CPU 10.51s WALL ( 790 calls) General routines calbec : 18.34s CPU 18.38s WALL ( 982 calls) fft : 1.08s CPU 1.93s WALL ( 230 calls) fftw : 101.65s CPU 102.01s WALL ( 149828 calls) Parallel routines fft_scatter : 37.89s CPU 39.12s WALL ( 150058 calls) PWSCF : 3m57.19s CPU 4m43.21s WALL This run was terminated on: 13:22: 1 11Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=