Program PWSCF v.5.1.1 starts on 7Oct2015 at 18:50:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 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 40 40 11 1312 1312 197 Max 41 41 13 1315 1315 200 Sum 1945 1945 559 63049 63049 9523 bravais-lattice index = 14 lattice parameter (alat) = 8.2751 a.u. unit-cell volume = 447.2587 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 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)= 8.275110 celldm(2)= 1.000000 celldm(3)= 0.911395 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 0.911395 ) 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 1.097219 ) 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 Sr read from file: /home/autes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) Sr 10.00 87.62000 Sr( 1.00) P 5.00 30.97380 P( 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 [1,0,0] 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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 [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 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 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1828698), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3657396), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5486094), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1828698), wk = 0.0555556 k( 7) = ( 0.0000000 0.1924501 0.3657396), wk = 0.0555556 k( 8) = ( 0.0000000 0.1924501 -0.5486094), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3849002 0.1828698), wk = 0.0555556 k( 11) = ( 0.0000000 0.3849002 0.3657396), wk = 0.0555556 k( 12) = ( 0.0000000 0.3849002 -0.5486094), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5773503 0.1828698), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5773503 0.3657396), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5773503 -0.5486094), wk = 0.0138889 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.2886751 0.1828698), wk = 0.0555556 k( 19) = ( 0.1666667 0.2886751 0.3657396), wk = 0.0555556 k( 20) = ( 0.1666667 0.2886751 -0.5486094), wk = 0.0277778 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.4811252 0.1828698), wk = 0.1111111 k( 23) = ( 0.1666667 0.4811252 0.3657396), wk = 0.1111111 k( 24) = ( 0.1666667 0.4811252 -0.5486094), wk = 0.0555556 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.5773503 0.1828698), wk = 0.0185185 k( 27) = ( 0.3333333 0.5773503 0.3657396), wk = 0.0185185 k( 28) = ( 0.3333333 0.5773503 -0.5486094), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0555556 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0555556 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.1111111 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 27) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 Dense grid: 63049 G-vectors FFT dimensions: ( 54, 54, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 348, 26) NL pseudopotentials 0.22 Mb ( 174, 82) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1314) G-vector shells 0.00 Mb ( 610) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.55 Mb ( 348, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.07 Mb ( 82, 2, 26) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 17.98763, renormalised to 18.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 62.1 secs per-process dynamical memory: 43.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.16E-04, avg # of iterations = 1.5 total cpu time spent up to now is 76.3 secs total energy = -99.29072845 Ry Harris-Foulkes estimate = -99.35054857 Ry estimated scf accuracy < 0.16699360 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.28E-04, avg # of iterations = 2.1 total cpu time spent up to now is 81.4 secs total energy = -99.30418745 Ry Harris-Foulkes estimate = -99.30810100 Ry estimated scf accuracy < 0.01966502 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-04, avg # of iterations = 4.2 total cpu time spent up to now is 86.7 secs total energy = -99.30626388 Ry Harris-Foulkes estimate = -99.30628458 Ry estimated scf accuracy < 0.00418686 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-05, avg # of iterations = 1.9 total cpu time spent up to now is 90.8 secs total energy = -99.30647217 Ry Harris-Foulkes estimate = -99.30643386 Ry estimated scf accuracy < 0.00016869 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 9.37E-07, avg # of iterations = 5.7 total cpu time spent up to now is 97.0 secs total energy = -99.30648540 Ry Harris-Foulkes estimate = -99.30649557 Ry estimated scf accuracy < 0.00002554 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 3.0 total cpu time spent up to now is 101.7 secs total energy = -99.30648635 Ry Harris-Foulkes estimate = -99.30649782 Ry estimated scf accuracy < 0.00002253 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.1 total cpu time spent up to now is 106.1 secs total energy = -99.30649107 Ry Harris-Foulkes estimate = -99.30649098 Ry estimated scf accuracy < 0.00000031 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 3.2 total cpu time spent up to now is 111.0 secs total energy = -99.30649116 Ry Harris-Foulkes estimate = -99.30649117 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-10, avg # of iterations = 2.1 total cpu time spent up to now is 115.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7903 PWs) bands (ev): -39.1931 -39.1931 -28.3859 -28.3859 -11.1658 -11.1658 -10.0455 -10.0455 -9.9910 -9.9910 -2.7266 -2.7266 5.5400 5.5400 5.5654 5.5654 6.7272 6.7272 7.6826 7.6826 8.5583 8.5583 10.6071 10.6071 10.6520 10.6520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1829 ( 7933 PWs) bands (ev): -39.1930 -39.1930 -28.3827 -28.3827 -11.1809 -11.1809 -10.0405 -10.0405 -10.0381 -10.0381 -2.5449 -2.5449 5.2760 5.2760 5.6632 5.6632 5.6874 5.6896 8.9806 8.9806 9.0841 9.0841 9.7681 9.7681 9.7782 9.8002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3657 ( 7938 PWs) bands (ev): -39.1929 -39.1929 -28.3763 -28.3763 -11.2160 -11.2160 -10.1294 -10.1294 -10.0234 -10.0234 -2.1398 -2.1398 3.8341 3.8341 5.9251 5.9251 5.9539 5.9571 9.1387 9.1463 9.1463 9.1622 9.9243 9.9243 10.5143 10.5143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5486 ( 7908 PWs) bands (ev): -39.1928 -39.1928 -28.3731 -28.3731 -11.2361 -11.2361 -10.1689 -10.1689 -10.0160 -10.0160 -1.9056 -1.9056 3.2468 3.2468 6.0630 6.0630 6.0957 6.0957 9.2459 9.2459 9.2568 9.2568 9.6672 9.6672 9.7010 9.7010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 7893 PWs) bands (ev): -39.1930 -39.1930 -28.3840 -28.3840 -11.1807 -11.1807 -10.0760 -10.0760 -9.9943 -9.9943 -2.5844 -2.5844 4.8066 4.8066 5.5235 5.5235 6.6430 6.6430 7.9398 7.9398 9.1211 9.1211 10.5517 10.5517 10.8033 10.8033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1829 ( 7895 PWs) bands (ev): -39.1930 -39.1930 -28.3808 -28.3808 -11.1943 -11.1933 -10.0714 -10.0703 -10.0393 -10.0388 -2.4334 -2.4311 4.8404 4.8448 5.5626 5.5671 5.6024 5.6046 8.4975 8.5073 9.5889 9.5990 9.9991 10.0080 10.5832 10.5938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3657 ( 7903 PWs) bands (ev): -39.1928 -39.1928 -28.3744 -28.3744 -11.2254 -11.2243 -10.1331 -10.1313 -10.0475 -10.0473 -2.1020 -2.0994 4.0522 4.0542 5.3745 5.3829 5.6606 5.6621 8.4607 8.4747 9.5973 9.6068 10.0965 10.1047 10.9356 10.9399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.5486 ( 7922 PWs) bands (ev): -39.1928 -39.1928 -28.3712 -28.3712 -11.2428 -11.2428 -10.1703 -10.1703 -10.0395 -10.0395 -1.9155 -1.9155 3.5561 3.5561 5.5148 5.5148 5.6899 5.6899 8.3761 8.3761 9.6977 9.6977 10.0467 10.0467 10.0836 10.0836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 7889 PWs) bands (ev): -39.1929 -39.1929 -28.3801 -28.3801 -11.2118 -11.2118 -10.1370 -10.1370 -9.9971 -9.9971 -2.2801 -2.2801 3.8206 3.8206 5.4566 5.4566 6.5052 6.5052 7.8055 7.8055 10.1286 10.1286 11.2786 11.2786 11.3624 11.3630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1829 ( 7886 PWs) bands (ev): -39.1928 -39.1928 -28.3770 -28.3770 -11.2227 -11.2196 -10.1321 -10.1289 -10.0389 -10.0374 -2.2007 -2.1929 3.9639 3.9817 5.3856 5.3871 5.8035 5.8098 7.9325 7.9522 10.0831 10.0836 10.6940 10.7020 11.0537 11.0608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3657 ( 7905 PWs) bands (ev): -39.1927 -39.1927 -28.3706 -28.3706 -11.2457 -11.2426 -10.1514 -10.1446 -10.0827 -10.0806 -2.0297 -2.0216 4.2527 4.2652 4.9159 4.9329 5.2363 5.2367 7.6940 7.7185 9.9266 9.9277 10.6827 10.6905 12.1397 12.1733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5486 ( 7888 PWs) bands (ev): -39.1927 -39.1927 -28.3675 -28.3675 -11.2580 -11.2580 -10.1773 -10.1773 -10.0786 -10.0786 -1.9370 -1.9370 4.2607 4.2607 4.7500 4.7500 5.1559 5.1559 7.4105 7.4105 10.0809 10.0809 11.0908 11.0908 11.8182 11.8182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7894 PWs) bands (ev): -39.1929 -39.1929 -28.3782 -28.3782 -11.2281 -11.2281 -10.1663 -10.1663 -9.9977 -9.9977 -2.1147 -2.1147 3.4165 3.4165 5.4202 5.4202 6.4491 6.4491 7.6153 7.6153 11.0324 11.0324 11.2381 11.2381 11.2659 11.2659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1829 ( 7888 PWs) bands (ev): -39.1928 -39.1928 -28.3750 -28.3750 -11.2376 -11.2335 -10.1609 -10.1567 -10.0384 -10.0364 -2.0783 -2.0670 3.5979 3.6218 5.2968 5.2980 5.9069 5.9165 7.7643 7.7934 9.8863 9.8931 11.3713 11.3851 11.7673 11.7870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3657 ( 7882 PWs) bands (ev): -39.1927 -39.1927 -28.3687 -28.3687 -11.2567 -11.2525 -10.1678 -10.1592 -10.0906 -10.0882 -1.9952 -1.9841 4.0540 4.0738 5.0551 5.0618 5.1134 5.1301 7.4841 7.5221 9.7170 9.7206 11.8350 11.8546 12.4462 12.4615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5486 ( 7888 PWs) bands (ev): -39.1926 -39.1926 -28.3656 -28.3656 -11.2664 -11.2664 -10.1847 -10.1847 -10.0925 -10.0925 -1.9486 -1.9486 4.4529 4.4529 4.6693 4.6693 4.9501 4.9501 7.1249 7.1249 10.1861 10.1861 12.3467 12.3467 12.3965 12.3965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 7893 PWs) bands (ev): -39.1929 -39.1929 -28.3811 -28.3811 -11.2065 -11.2006 -10.1265 -10.1149 -10.0000 -9.9969 -2.3639 -2.3538 4.1239 4.1247 5.2564 5.2818 6.5463 6.5468 8.1983 8.2032 9.8794 9.8999 10.2172 10.2291 10.8571 10.8715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1829 ( 7896 PWs) bands (ev): -39.1929 -39.1929 -28.3779 -28.3779 -11.2163 -11.2114 -10.1180 -10.1090 -10.0436 -10.0393 -2.2618 -2.2522 4.2579 4.2706 5.2133 5.2299 5.7681 5.7765 8.3962 8.4147 9.4086 9.4250 10.8757 10.8827 11.1944 11.2103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3657 ( 7901 PWs) bands (ev): -39.1928 -39.1928 -28.3716 -28.3716 -11.2403 -11.2375 -10.1399 -10.1383 -10.0807 -10.0769 -2.0470 -2.0408 4.3404 4.3466 4.8542 4.8874 5.2758 5.2983 7.9072 7.9226 9.9983 10.0122 10.5960 10.6032 11.4670 11.4723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.5486 ( 7918 PWs) bands (ev): -39.1927 -39.1927 -28.3684 -28.3684 -11.2543 -11.2533 -10.1733 -10.1725 -10.0733 -10.0712 -1.9312 -1.9311 4.0655 4.0751 4.8983 4.9143 5.2585 5.2780 7.6272 7.6377 10.2387 10.2495 10.6808 10.6928 11.0686 11.0717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 7906 PWs) bands (ev): -39.1929 -39.1929 -28.3782 -28.3782 -11.2327 -11.2209 -10.1748 -10.1518 -10.0059 -10.0000 -2.1248 -2.1032 3.5856 3.5966 4.9343 4.9665 6.4885 6.4903 8.3655 8.3780 10.1061 10.1187 10.2749 10.2765 11.4473 11.4583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1829 ( 7890 PWs) bands (ev): -39.1928 -39.1928 -28.3750 -28.3750 -11.2391 -11.2296 -10.1624 -10.1446 -10.0472 -10.0421 -2.0816 -2.0632 3.7864 3.8099 4.8892 4.9110 5.9033 5.9137 8.1701 8.1892 9.9497 9.9661 10.9879 11.0004 11.5506 11.5721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3657 ( 7894 PWs) bands (ev): -39.1927 -39.1927 -28.3687 -28.3687 -11.2562 -11.2512 -10.1551 -10.1493 -10.1044 -10.1000 -1.9940 -1.9844 4.2082 4.2276 4.8022 4.8143 5.1027 5.1251 7.5969 7.6323 10.4002 10.4086 11.1195 11.1357 12.1279 12.1554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.5486 ( 7876 PWs) bands (ev): -39.1926 -39.1926 -28.3656 -28.3656 -11.2666 -11.2647 -10.1767 -10.1758 -10.1041 -10.1005 -1.9476 -1.9474 4.4064 4.4206 4.6343 4.6618 4.9550 4.9743 7.2820 7.3153 10.5444 10.5562 11.2782 11.2940 12.4394 12.4473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 7866 PWs) bands (ev): -39.1928 -39.1928 -28.3772 -28.3772 -11.2423 -11.2245 -10.1924 -10.1572 -10.0136 -10.0039 -2.0431 -2.0099 3.6215 3.6380 4.4597 4.5014 6.5164 6.5194 9.2287 9.2559 9.5890 9.6030 10.1276 10.1332 10.6540 10.6799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1829 ( 7872 PWs) bands (ev): -39.1928 -39.1928 -28.3741 -28.3741 -11.2472 -11.2334 -10.1762 -10.1480 -10.0560 -10.0478 -2.0209 -1.9953 3.8999 3.9168 4.4123 4.4391 5.9361 5.9517 8.3400 8.3531 10.5045 10.5070 10.7169 10.7282 11.4963 11.5311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3657 ( 7878 PWs) bands (ev): -39.1926 -39.1926 -28.3678 -28.3678 -11.2612 -11.2549 -10.1435 -10.1332 -10.1296 -10.1286 -1.9756 -1.9664 4.3020 4.3027 4.5196 4.5417 5.1211 5.1574 7.6898 7.7363 10.9148 10.9151 11.3000 11.3265 12.0375 12.0913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.5486 ( 7902 PWs) bands (ev): -39.1926 -39.1926 -28.3646 -28.3646 -11.2706 -11.2676 -10.1680 -10.1656 -10.1269 -10.1204 -1.9523 -1.9520 4.2280 4.2448 4.7914 4.8454 4.8866 4.9016 7.4829 7.5444 10.4100 10.4102 10.9817 10.9999 13.1140 13.1209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9187 ev ! total energy = -99.30649116 Ry Harris-Foulkes estimate = -99.30649116 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -21.96687055 Ry hartree contribution = 15.44303888 Ry xc contribution = -26.47424996 Ry ewald contribution = -66.30840953 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SrLiP.save init_run : 7.47s CPU 27.45s WALL ( 1 calls) electrons : 50.89s CPU 54.22s WALL ( 1 calls) Called by init_run: wfcinit : 2.05s CPU 3.72s WALL ( 1 calls) potinit : 0.40s CPU 2.40s WALL ( 1 calls) Called by electrons: c_bands : 40.30s CPU 40.78s WALL ( 10 calls) sum_band : 7.61s CPU 8.33s WALL ( 10 calls) v_of_rho : 0.26s CPU 1.24s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.24s CPU 0.77s WALL ( 10 calls) newd : 1.68s CPU 2.37s WALL ( 10 calls) mix_rho : 0.57s CPU 1.60s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.26s WALL ( 588 calls) cegterg : 37.56s CPU 37.85s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.20s CPU 0.33s WALL ( 280 calls) addusdens : 0.69s CPU 0.77s WALL ( 10 calls) Called by *egterg: h_psi : 29.62s CPU 30.86s WALL ( 1175 calls) s_psi : 1.41s CPU 1.44s WALL ( 1175 calls) g_psi : 0.04s CPU 0.07s WALL ( 867 calls) cdiaghg : 3.51s CPU 4.03s WALL ( 1119 calls) cegterg:over : 1.83s CPU 1.58s WALL ( 867 calls) cegterg:upda : 0.23s CPU 0.53s WALL ( 867 calls) cegterg:last : 0.09s CPU 0.21s WALL ( 280 calls) Called by h_psi: h_psi:vloc : 26.74s CPU 27.01s WALL ( 1175 calls) h_psi:vnl : 2.85s CPU 3.77s WALL ( 1175 calls) add_vuspsi : 0.72s CPU 1.21s WALL ( 1175 calls) General routines calbec : 2.82s CPU 3.12s WALL ( 1455 calls) fft : 0.76s CPU 2.18s WALL ( 192 calls) fftw : 30.56s CPU 30.79s WALL ( 89980 calls) Parallel routines fft_scatter : 18.15s CPU 18.10s WALL ( 90172 calls) PWSCF : 1m 6.14s CPU 2m 0.09s WALL This run was terminated on: 18:52:13 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=