Program PWSCF v.5.1.1 starts on 11Nov2015 at 14:10: 2 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 105 105 29 3617 3617 521 Max 106 106 30 3621 3621 525 Sum 5041 5041 1393 173667 173667 25119 bravais-lattice index = 14 lattice parameter (alat) = 13.3509 a.u. unit-cell volume = 1234.8089 (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)= 13.350914 celldm(2)= 1.000000 celldm(3)= 0.599151 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 0.599151 ) 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 1.669029 ) PseudoPot. # 1 for Ge read from file: /home/autes/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: /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. # 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 Ge 4.00 72.64000 Ge( 1.00) Li 3.00 6.94100 Li( 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 0.2781715), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5563430), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8345145), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2781715), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5563430), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8345145), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2781715), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5563430), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8345145), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2781715), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5563430), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8345145), 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: 173667 G-vectors FFT dimensions: ( 90, 90, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 916, 64) NL pseudopotentials 1.30 Mb ( 458, 186) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3619) G-vector shells 0.01 Mb ( 1652) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.58 Mb ( 916, 256) Each subspace H/S matrix 1.00 Mb ( 256, 256) Each matrix 0.36 Mb ( 186, 2, 64) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 53.97186, renormalised to 54.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 49.8 secs per-process dynamical memory: 75.9 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.76E-04, avg # of iterations = 1.8 total cpu time spent up to now is 80.6 secs total energy = -330.92144906 Ry Harris-Foulkes estimate = -331.03244951 Ry estimated scf accuracy < 0.30860381 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.71E-04, avg # of iterations = 2.2 total cpu time spent up to now is 96.3 secs total energy = -330.94450730 Ry Harris-Foulkes estimate = -330.95410333 Ry estimated scf accuracy < 0.03918598 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.26E-05, avg # of iterations = 3.6 total cpu time spent up to now is 114.5 secs total energy = -330.94939307 Ry Harris-Foulkes estimate = -330.95001434 Ry estimated scf accuracy < 0.00787136 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 3.0 total cpu time spent up to now is 129.2 secs total energy = -330.94950091 Ry Harris-Foulkes estimate = -330.94964772 Ry estimated scf accuracy < 0.00262641 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.86E-06, avg # of iterations = 3.0 total cpu time spent up to now is 145.4 secs total energy = -330.94964200 Ry Harris-Foulkes estimate = -330.94967723 Ry estimated scf accuracy < 0.00014835 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.75E-07, avg # of iterations = 4.9 total cpu time spent up to now is 164.3 secs total energy = -330.94966597 Ry Harris-Foulkes estimate = -330.94968542 Ry estimated scf accuracy < 0.00003888 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.20E-08, avg # of iterations = 3.2 total cpu time spent up to now is 181.0 secs total energy = -330.94967423 Ry Harris-Foulkes estimate = -330.94967504 Ry estimated scf accuracy < 0.00000204 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.78E-09, avg # of iterations = 3.3 total cpu time spent up to now is 198.9 secs total energy = -330.94967463 Ry Harris-Foulkes estimate = -330.94967522 Ry estimated scf accuracy < 0.00000136 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-09, avg # of iterations = 2.6 total cpu time spent up to now is 214.8 secs total energy = -330.94967486 Ry Harris-Foulkes estimate = -330.94967490 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 3.8 total cpu time spent up to now is 232.4 secs total energy = -330.94967488 Ry Harris-Foulkes estimate = -330.94967489 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.47E-11, avg # of iterations = 2.6 total cpu time spent up to now is 247.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21733 PWs) bands (ev): -37.6307 -37.6307 -37.6075 -37.6075 -37.6075 -37.6075 -34.7946 -34.7946 -34.7679 -34.7679 -34.7679 -34.7679 -15.8208 -15.8208 -15.8118 -15.8118 -15.7208 -15.7208 -14.4661 -14.4661 -14.4514 -14.4514 -14.3437 -14.3437 -14.2981 -14.2981 -14.2655 -14.2655 -14.2098 -14.2098 -0.9776 -0.9776 0.0919 0.0919 0.7091 0.7091 4.7644 4.7644 4.8181 4.8181 5.7925 5.7925 5.7928 5.7928 6.2916 6.2916 7.4016 7.4016 7.4201 7.4201 7.8774 7.8774 7.9686 7.9686 8.2809 8.2809 8.5687 8.5687 8.5913 8.5913 9.0554 9.0554 9.0764 9.0765 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 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 0.2782 ( 21770 PWs) bands (ev): -37.6307 -37.6307 -37.6075 -37.6075 -37.6074 -37.6074 -34.7940 -34.7940 -34.7673 -34.7673 -34.7673 -34.7673 -15.8227 -15.8227 -15.8149 -15.8139 -15.7262 -15.7262 -14.4642 -14.4642 -14.4518 -14.4518 -14.3538 -14.3526 -14.3084 -14.3084 -14.2770 -14.2770 -14.2108 -14.2107 -0.7743 -0.7743 0.1643 0.1643 0.6020 0.6020 5.0602 5.0602 5.1070 5.1214 5.8109 5.8109 5.8141 5.8280 6.0803 6.0803 6.3451 6.3451 6.9628 6.9628 7.4527 7.4527 7.5122 7.5173 8.5572 8.5572 8.5904 8.6075 8.8529 8.8529 9.2429 9.2504 9.2856 9.2856 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 0.5563 ( 21806 PWs) bands (ev): -37.6306 -37.6306 -37.6074 -37.6074 -37.6074 -37.6074 -34.7926 -34.7926 -34.7660 -34.7660 -34.7660 -34.7660 -15.8267 -15.8267 -15.8203 -15.8193 -15.7374 -15.7374 -14.4613 -14.4613 -14.4540 -14.4540 -14.3734 -14.3722 -14.3277 -14.3277 -14.2978 -14.2978 -14.2116 -14.2115 -0.2757 -0.2757 0.3017 0.3017 0.3997 0.3997 4.8080 4.8080 5.6214 5.6214 5.6422 5.6838 5.7699 5.7699 6.0749 6.0749 6.0952 6.1489 6.4476 6.4476 6.8422 6.8422 6.8795 6.8943 8.5019 8.5019 8.5486 8.5580 9.3928 9.4121 9.4121 9.4225 9.8800 9.8804 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 0.0000-0.8345 ( 21842 PWs) bands (ev): -37.6305 -37.6305 -37.6073 -37.6073 -37.6073 -37.6073 -34.7920 -34.7920 -34.7653 -34.7653 -34.7653 -34.7653 -15.8289 -15.8289 -15.8226 -15.8226 -15.7431 -15.7431 -14.4603 -14.4603 -14.4560 -14.4560 -14.3828 -14.3828 -14.3366 -14.3366 -14.3070 -14.3070 -14.2115 -14.2115 0.1014 0.1014 0.3034 0.3034 0.3060 0.3060 4.2472 4.2472 5.2928 5.2928 5.7037 5.7037 5.7548 5.7548 6.4973 6.4973 6.5758 6.5758 6.5942 6.5942 6.6960 6.6960 6.7763 6.7763 8.1663 8.1663 8.2037 8.2037 9.3451 9.3451 9.4041 9.4041 9.7052 9.7057 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 ( 21781 PWs) bands (ev): -37.6307 -37.6307 -37.6075 -37.6075 -37.6075 -37.6075 -34.7912 -34.7912 -34.7713 -34.7713 -34.7679 -34.7679 -15.8166 -15.8151 -15.8029 -15.8011 -15.7323 -15.7320 -14.4602 -14.4528 -14.4379 -14.4269 -14.3452 -14.3418 -14.3077 -14.3075 -14.2724 -14.2687 -14.2322 -14.2286 -0.7870 -0.7862 0.0507 0.0551 0.4580 0.4621 4.5615 4.5746 4.8895 4.9027 6.1318 6.1415 6.2850 6.2993 6.4238 6.4276 6.9097 6.9254 7.3031 7.3032 7.4822 7.5000 7.6724 7.6767 7.7282 7.7433 8.5725 8.5836 8.6478 8.6761 9.3447 9.3474 9.8206 9.8243 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 0.9823 0.9758 0.4772 0.2314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2782 ( 21780 PWs) bands (ev): -37.6307 -37.6307 -37.6075 -37.6075 -37.6074 -37.6074 -34.7905 -34.7905 -34.7707 -34.7707 -34.7673 -34.7673 -15.8188 -15.8172 -15.8057 -15.8038 -15.7373 -15.7370 -14.4596 -14.4508 -14.4387 -14.4258 -14.3533 -14.3499 -14.3191 -14.3190 -14.2832 -14.2791 -14.2342 -14.2307 -0.6015 -0.6005 0.1270 0.1314 0.4243 0.4286 4.7845 4.8074 5.0138 5.0326 6.0736 6.0773 6.1533 6.1878 6.3299 6.3507 6.4486 6.4824 6.4909 6.5065 7.1397 7.1497 7.3441 7.3676 8.5179 8.5201 8.7522 8.7720 8.8499 8.8835 9.0942 9.1098 9.5483 9.5685 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 0.5563 ( 21845 PWs) bands (ev): -37.6306 -37.6306 -37.6074 -37.6074 -37.6074 -37.6074 -34.7892 -34.7892 -34.7694 -34.7694 -34.7660 -34.7660 -15.8233 -15.8218 -15.8114 -15.8095 -15.7476 -15.7473 -14.4597 -14.4479 -14.4416 -14.4248 -14.3704 -14.3673 -14.3408 -14.3407 -14.3027 -14.2975 -14.2364 -14.2332 -0.1551 -0.1538 0.2773 0.2820 0.3464 0.3513 4.8060 4.8083 5.2120 5.2207 5.4611 5.4697 5.6741 5.6874 6.1916 6.2060 6.4678 6.4853 6.5579 6.5915 6.7067 6.7465 6.8466 6.8882 8.5463 8.5655 8.8886 8.9178 9.0872 9.1102 9.3505 9.3896 9.5256 9.5545 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 0.2887-0.8345 ( 21818 PWs) bands (ev): -37.6305 -37.6305 -37.6074 -37.6074 -37.6073 -37.6073 -34.7886 -34.7886 -34.7687 -34.7687 -34.7654 -34.7654 -15.8257 -15.8242 -15.8143 -15.8126 -15.7529 -15.7526 -14.4607 -14.4478 -14.4433 -14.4252 -14.3790 -14.3764 -14.3509 -14.3507 -14.3112 -14.3054 -14.2368 -14.2338 0.1764 0.1764 0.3015 0.3015 0.3048 0.3048 4.3265 4.3281 4.9812 4.9830 5.8064 5.8396 5.8994 5.9279 6.0652 6.1034 6.2773 6.3173 6.3327 6.3491 6.7710 6.8097 6.8522 6.8741 8.5176 8.5392 8.8206 8.8574 9.1311 9.1358 9.2959 9.3048 9.5083 9.5698 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 ( 21756 PWs) bands (ev): -37.6307 -37.6307 -37.6075 -37.6075 -37.6075 -37.6075 -34.7857 -34.7857 -34.7768 -34.7768 -34.7679 -34.7679 -15.8138 -15.8138 -15.7809 -15.7809 -15.7520 -15.7520 -14.4510 -14.4510 -14.3907 -14.3907 -14.3612 -14.3612 -14.3089 -14.3089 -14.2888 -14.2888 -14.2467 -14.2467 -0.3816 -0.3816 -0.2082 -0.2082 0.2247 0.2247 4.4163 4.4163 5.3744 5.3744 5.6349 5.6349 6.6494 6.6494 6.8034 6.8034 6.9694 6.9694 7.1686 7.1686 7.2179 7.2179 7.2382 7.2382 8.0338 8.0338 8.2482 8.2482 8.5806 8.5806 9.9039 9.9039 10.2711 10.2711 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 0.2782 ( 21788 PWs) bands (ev): -37.6306 -37.6306 -37.6075 -37.6075 -37.6075 -37.6075 -34.7850 -34.7850 -34.7762 -34.7762 -34.7673 -34.7673 -15.8163 -15.8159 -15.7848 -15.7835 -15.7567 -15.7559 -14.4504 -14.4490 -14.3929 -14.3898 -14.3672 -14.3648 -14.3210 -14.3209 -14.2981 -14.2979 -14.2522 -14.2519 -0.2320 -0.2287 -0.1166 -0.1138 0.2588 0.2656 4.6080 4.6280 5.2941 5.2961 5.5337 5.5443 6.2841 6.3338 6.3471 6.3522 6.6680 6.7276 6.8258 6.8803 6.9957 7.0007 7.2679 7.3108 8.4241 8.4378 8.5653 8.5795 8.8189 8.8205 9.5488 9.5523 9.7194 9.7292 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 0.5563 ( 21800 PWs) bands (ev): -37.6306 -37.6306 -37.6074 -37.6074 -37.6074 -37.6074 -34.7837 -34.7837 -34.7749 -34.7749 -34.7660 -34.7660 -15.8211 -15.8206 -15.7917 -15.7904 -15.7657 -15.7648 -14.4492 -14.4476 -14.3986 -14.3940 -14.3775 -14.3741 -14.3443 -14.3438 -14.3136 -14.3135 -14.2599 -14.2597 0.0943 0.0949 0.1117 0.1131 0.3127 0.3212 4.7667 4.7729 5.0118 5.0233 5.2328 5.2533 5.7777 5.7914 6.0267 6.0518 6.5596 6.5625 6.6117 6.6309 6.8794 6.8887 6.9837 7.0009 8.4265 8.4342 9.0308 9.0387 9.0632 9.0892 9.4918 9.5217 9.7381 9.7944 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 = 0.0000-0.5774-0.8345 ( 21816 PWs) bands (ev): -37.6305 -37.6305 -37.6073 -37.6073 -37.6073 -37.6073 -34.7830 -34.7830 -34.7742 -34.7742 -34.7654 -34.7654 -15.8234 -15.8234 -15.7946 -15.7946 -15.7698 -15.7698 -14.4485 -14.4485 -14.4016 -14.4016 -14.3801 -14.3801 -14.3548 -14.3548 -14.3195 -14.3195 -14.2623 -14.2623 0.2542 0.2542 0.2999 0.2999 0.3049 0.3049 4.4232 4.4232 4.8088 4.8088 5.4573 5.4573 5.8826 5.8826 6.0958 6.0958 6.1485 6.1485 6.5369 6.5369 6.6777 6.6777 6.9486 6.9486 8.6445 8.6445 8.9892 8.9892 9.2377 9.2377 9.2798 9.2798 9.7003 9.7003 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 ( 21796 PWs) bands (ev): -37.6307 -37.6307 -37.6075 -37.6075 -37.6075 -37.6075 -34.7857 -34.7857 -34.7768 -34.7768 -34.7680 -34.7680 -15.8129 -15.8129 -15.7825 -15.7825 -15.7513 -15.7513 -14.4482 -14.4482 -14.4001 -14.4001 -14.3558 -14.3558 -14.3090 -14.3090 -14.2833 -14.2833 -14.2510 -14.2510 -0.4509 -0.4509 -0.0226 -0.0226 0.1006 0.1006 4.6884 4.6884 4.9645 4.9645 5.6485 5.6485 6.6565 6.6565 6.8887 6.8887 6.9077 6.9077 7.1616 7.1616 7.2349 7.2349 7.4225 7.4225 7.9130 7.9130 8.3517 8.3517 8.6251 8.6251 9.8676 9.8676 10.4358 10.4359 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 0.2782 ( 21790 PWs) bands (ev): -37.6306 -37.6306 -37.6075 -37.6075 -37.6075 -37.6075 -34.7850 -34.7850 -34.7762 -34.7762 -34.7673 -34.7673 -15.8153 -15.8151 -15.7862 -15.7855 -15.7558 -15.7554 -14.4474 -14.4457 -14.4018 -14.4018 -14.3604 -14.3599 -14.3210 -14.3208 -14.2926 -14.2922 -14.2562 -14.2562 -0.3041 -0.3018 0.0589 0.0603 0.1546 0.1565 4.8460 4.8513 4.9861 4.9949 5.5554 5.5629 6.2922 6.3267 6.3841 6.3844 6.5826 6.6078 6.9054 6.9294 7.0196 7.0311 7.3050 7.3210 8.4768 8.4774 8.5442 8.5468 8.8675 8.8709 9.5587 9.5596 10.0081 10.0169 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 0.5563 ( 21788 PWs) bands (ev): -37.6306 -37.6306 -37.6074 -37.6074 -37.6074 -37.6074 -34.7837 -34.7837 -34.7749 -34.7749 -34.7661 -34.7661 -15.8201 -15.8198 -15.7930 -15.7923 -15.7647 -15.7643 -14.4455 -14.4435 -14.4081 -14.4076 -14.3710 -14.3701 -14.3440 -14.3439 -14.3078 -14.3073 -14.2635 -14.2634 0.0315 0.0350 0.2324 0.2352 0.2554 0.2579 4.8023 4.8067 5.0828 5.0832 5.0942 5.1037 5.8764 5.8861 6.1270 6.1370 6.3620 6.3673 6.5932 6.6078 6.7503 6.7520 7.1242 7.1343 8.7490 8.7540 8.8809 8.8883 9.1958 9.2097 9.2754 9.2863 9.7460 9.7543 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 0.4330-0.8345 ( 21798 PWs) bands (ev): -37.6305 -37.6305 -37.6073 -37.6073 -37.6073 -37.6073 -34.7831 -34.7831 -34.7742 -34.7742 -34.7654 -34.7654 -15.8225 -15.8225 -15.7962 -15.7962 -15.7691 -15.7691 -14.4443 -14.4443 -14.4124 -14.4124 -14.3764 -14.3764 -14.3547 -14.3547 -14.3133 -14.3133 -14.2657 -14.2657 0.2535 0.2535 0.3005 0.3005 0.3043 0.3043 4.5105 4.5105 4.7985 4.7985 5.2257 5.2257 6.0564 6.0564 6.1101 6.1101 6.2603 6.2603 6.2997 6.2997 6.6437 6.6437 7.0816 7.0816 8.8339 8.8339 9.1103 9.1103 9.1493 9.1493 9.1864 9.1864 9.6720 9.6722 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 7.7270 ev ! total energy = -330.94967489 Ry Harris-Foulkes estimate = -330.94967489 Ry estimated scf accuracy < 5.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -87.22561797 Ry hartree contribution = 55.43403301 Ry xc contribution = -84.74828904 Ry ewald contribution = -214.40971110 Ry smearing contrib. (-TS) = -0.00008978 Ry convergence has been achieved in 11 iterations Writing output data file LiYGe.save init_run : 12.74s CPU 26.58s WALL ( 1 calls) electrons : 193.67s CPU 198.00s WALL ( 1 calls) Called by init_run: wfcinit : 9.61s CPU 10.59s WALL ( 1 calls) potinit : 0.44s CPU 1.85s WALL ( 1 calls) Called by electrons: c_bands : 156.93s CPU 159.44s WALL ( 12 calls) sum_band : 30.79s CPU 31.17s WALL ( 12 calls) v_of_rho : 0.41s CPU 1.29s WALL ( 12 calls) v_h : 0.03s CPU 0.03s WALL ( 12 calls) v_xc : 0.37s CPU 0.89s WALL ( 12 calls) newd : 5.44s CPU 5.50s WALL ( 12 calls) mix_rho : 0.51s CPU 1.43s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.67s WALL ( 400 calls) cegterg : 148.42s CPU 150.65s WALL ( 192 calls) Called by sum_band: sum_band:bec : 0.95s CPU 1.01s WALL ( 192 calls) addusdens : 2.22s CPU 2.22s WALL ( 12 calls) Called by *egterg: h_psi : 110.22s CPU 111.63s WALL ( 788 calls) s_psi : 8.43s CPU 8.50s WALL ( 788 calls) g_psi : 0.22s CPU 0.23s WALL ( 580 calls) cdiaghg : 15.52s CPU 15.41s WALL ( 756 calls) cegterg:over : 8.70s CPU 8.56s WALL ( 580 calls) cegterg:upda : 3.70s CPU 3.90s WALL ( 580 calls) cegterg:last : 1.93s CPU 2.00s WALL ( 192 calls) Called by h_psi: h_psi:vloc : 92.21s CPU 92.75s WALL ( 788 calls) h_psi:vnl : 17.52s CPU 18.36s WALL ( 788 calls) add_vuspsi : 7.38s CPU 7.67s WALL ( 788 calls) General routines calbec : 13.93s CPU 14.40s WALL ( 980 calls) fft : 0.77s CPU 1.89s WALL ( 230 calls) fftw : 103.33s CPU 103.75s WALL ( 149536 calls) Parallel routines fft_scatter : 38.99s CPU 40.16s WALL ( 149766 calls) PWSCF : 3m37.82s CPU 4m24.69s WALL This run was terminated on: 14:14:26 11Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=