Program PWSCF v.5.1.1 starts on 22Jul2015 at 3:59:55 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 93 56 15 4647 2194 311 Max 94 57 16 4650 2215 316 Sum 5995 3643 1003 297549 141305 20029 bravais-lattice index = 14 lattice parameter (alat) = 18.1981 a.u. unit-cell volume = 4135.2736 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 130.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 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)= 18.198061 celldm(2)= 1.000000 celldm(3)= 0.792316 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 0.792316 ) 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 1.262123 ) PseudoPot. # 1 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 atomic species valence mass pseudopotential Bi 5.00 208.98040 Bi( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inversion 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class: E 1 3C2' 2 -6 -5 2C3 3 4 3C2' 5 6 -2 i 7 3s_v 8 -12 -11 2S6 9 10 3s_v 11 12 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 Cartesian axes number of k points= 7 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4207077), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4207077), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4207077), wk = 0.0740741 k( 7) = ( -0.3333333 -0.5773503 0.4207077), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741 Dense grid: 297549 G-vectors FFT dimensions: ( 96, 96, 75) Smooth grid: 141305 G-vectors FFT dimensions: ( 75, 75, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.37 Mb ( 574, 156) NL pseudopotentials 1.91 Mb ( 287, 436) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.04 Mb ( 4650) G-vector shells 0.02 Mb ( 2225) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.47 Mb ( 574, 624) Each subspace H/S matrix 5.94 Mb ( 624, 624) Each matrix 2.08 Mb ( 436, 2, 156) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 129.91885, renormalised to 130.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 81.1 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 10.7 total cpu time spent up to now is 43.3 secs total energy = -769.90456520 Ry Harris-Foulkes estimate = -769.95304900 Ry estimated scf accuracy < 0.21123307 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 2.6 total cpu time spent up to now is 51.6 secs total energy = -769.92638580 Ry Harris-Foulkes estimate = -769.92923884 Ry estimated scf accuracy < 0.05421001 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.17E-05, avg # of iterations = 5.3 total cpu time spent up to now is 61.4 secs total energy = -769.93167081 Ry Harris-Foulkes estimate = -769.92949632 Ry estimated scf accuracy < 0.01971139 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 8.7 total cpu time spent up to now is 73.5 secs total energy = -769.93326737 Ry Harris-Foulkes estimate = -769.93292046 Ry estimated scf accuracy < 0.00243400 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 10.0 total cpu time spent up to now is 90.8 secs total energy = -769.93354666 Ry Harris-Foulkes estimate = -769.93364069 Ry estimated scf accuracy < 0.00030217 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 3.1 total cpu time spent up to now is 99.8 secs total energy = -769.93361574 Ry Harris-Foulkes estimate = -769.93362915 Ry estimated scf accuracy < 0.00005677 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.37E-08, avg # of iterations = 2.6 total cpu time spent up to now is 108.2 secs total energy = -769.93362292 Ry Harris-Foulkes estimate = -769.93362394 Ry estimated scf accuracy < 0.00000734 Ry iteration # 8 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.65E-09, avg # of iterations = 3.1 total cpu time spent up to now is 116.7 secs total energy = -769.93362369 Ry Harris-Foulkes estimate = -769.93362386 Ry estimated scf accuracy < 0.00000109 Ry iteration # 9 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.39E-10, avg # of iterations = 4.0 total cpu time spent up to now is 127.1 secs total energy = -769.93362402 Ry Harris-Foulkes estimate = -769.93362403 Ry estimated scf accuracy < 0.00000029 Ry iteration # 10 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 3.0 total cpu time spent up to now is 135.8 secs total energy = -769.93362408 Ry Harris-Foulkes estimate = -769.93362408 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.88E-11, avg # of iterations = 2.1 total cpu time spent up to now is 143.9 secs total energy = -769.93362409 Ry Harris-Foulkes estimate = -769.93362408 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-11, avg # of iterations = 4.0 total cpu time spent up to now is 154.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17669 PWs) bands (ev): -29.2783 -29.2783 -29.2701 -29.2701 -29.2685 -29.2685 -29.2685 -29.2685 -29.2664 -29.2664 -29.2663 -29.2663 -29.2542 -29.2542 -29.2507 -29.2507 -29.2331 -29.2331 -29.2328 -29.2328 -12.1191 -12.1191 -12.1189 -12.1189 -12.1005 -12.1005 -12.0944 -12.0944 -12.0943 -12.0943 -12.0879 -12.0879 -12.0829 -12.0829 -12.0815 -12.0815 -12.0487 -12.0487 -11.9999 -11.9999 -11.0605 -11.0605 -11.0561 -11.0561 -11.0097 -11.0097 -10.9970 -10.9970 -10.9920 -10.9920 -10.9694 -10.9694 -10.9694 -10.9694 -10.9671 -10.9671 -10.9591 -10.9591 -10.9590 -10.9590 -10.9297 -10.9297 -10.9184 -10.9184 -10.9157 -10.9157 -10.9065 -10.9065 -10.8980 -10.8980 -10.8754 -10.8754 -10.8570 -10.8570 -10.8506 -10.8506 -10.8190 -10.8190 -10.8173 -10.8173 -3.6504 -3.6504 -3.2343 -3.2343 -3.2340 -3.2340 -3.0919 -3.0919 -3.0458 -3.0458 -3.0383 -3.0383 3.1545 3.1545 3.4467 3.4467 3.5846 3.5846 3.6603 3.6603 3.8420 3.8420 4.2421 4.2421 4.7635 4.7635 4.8075 4.8075 4.8895 4.8895 4.9068 4.9068 4.9209 4.9209 5.0975 5.0975 5.3051 5.3051 5.6087 5.6087 5.6655 5.6655 5.9506 5.9506 5.9825 5.9825 6.1048 6.1048 7.0412 7.0412 7.2112 7.2112 7.2428 7.2428 7.2781 7.2781 7.5904 7.5904 7.6622 7.6622 7.6760 7.6760 8.0572 8.0572 8.1193 8.1193 8.1276 8.1276 8.4873 8.4873 8.5162 8.5162 8.5434 8.5434 8.9762 8.9763 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.4207 ( 17669 PWs) bands (ev): -29.2760 -29.2760 -29.2719 -29.2719 -29.2680 -29.2680 -29.2680 -29.2680 -29.2669 -29.2669 -29.2669 -29.2669 -29.2489 -29.2489 -29.2467 -29.2467 -29.2382 -29.2382 -29.2378 -29.2378 -12.1062 -12.1062 -12.0993 -12.0993 -12.0976 -12.0976 -12.0963 -12.0963 -12.0927 -12.0927 -12.0922 -12.0922 -12.0861 -12.0861 -12.0625 -12.0625 -12.0602 -12.0602 -12.0188 -12.0188 -11.0356 -11.0356 -11.0220 -11.0220 -11.0060 -11.0060 -11.0027 -11.0027 -10.9950 -10.9950 -10.9735 -10.9735 -10.9606 -10.9606 -10.9558 -10.9558 -10.9543 -10.9543 -10.9445 -10.9445 -10.9315 -10.9315 -10.9293 -10.9293 -10.9283 -10.9283 -10.8983 -10.8983 -10.8941 -10.8941 -10.8725 -10.8725 -10.8712 -10.8712 -10.8640 -10.8640 -10.8615 -10.8615 -10.8553 -10.8553 -3.5162 -3.5162 -3.2376 -3.2376 -3.1837 -3.1837 -3.1817 -3.1817 -3.0890 -3.0890 -3.0834 -3.0834 3.4158 3.4158 3.4781 3.4781 3.6242 3.6242 3.7158 3.7158 3.7718 3.7718 4.2177 4.2177 4.3707 4.3707 4.5967 4.5967 4.8890 4.8890 4.9155 4.9155 5.1496 5.1496 5.2526 5.2526 5.3302 5.3302 5.3796 5.3796 5.6405 5.6405 5.9180 5.9180 5.9252 5.9252 6.0925 6.0925 6.6087 6.6087 6.7490 6.7490 7.6870 7.6870 7.7097 7.7097 7.7199 7.7199 7.8241 7.8241 7.8529 7.8529 8.0489 8.0489 8.3202 8.3202 8.5676 8.5676 8.5897 8.5897 8.6549 8.6549 8.8099 8.8099 8.8102 8.8102 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 17692 PWs) bands (ev): -29.2763 -29.2763 -29.2706 -29.2706 -29.2701 -29.2701 -29.2685 -29.2685 -29.2674 -29.2674 -29.2663 -29.2663 -29.2530 -29.2530 -29.2508 -29.2508 -29.2331 -29.2331 -29.2329 -29.2329 -12.1201 -12.1201 -12.1188 -12.1188 -12.1018 -12.1018 -12.1007 -12.1007 -12.0965 -12.0965 -12.0862 -12.0862 -12.0837 -12.0837 -12.0683 -12.0683 -12.0395 -12.0395 -12.0124 -12.0124 -11.0604 -11.0604 -11.0562 -11.0562 -11.0158 -11.0158 -11.0063 -11.0063 -10.9812 -10.9812 -10.9723 -10.9723 -10.9676 -10.9676 -10.9577 -10.9577 -10.9554 -10.9554 -10.9460 -10.9460 -10.9394 -10.9394 -10.9241 -10.9241 -10.9040 -10.9040 -10.9003 -10.9003 -10.8978 -10.8978 -10.8779 -10.8779 -10.8707 -10.8707 -10.8590 -10.8590 -10.8209 -10.8209 -10.8153 -10.8153 -3.5373 -3.5373 -3.3147 -3.3147 -3.2855 -3.2855 -3.0856 -3.0856 -3.0569 -3.0569 -3.0229 -3.0229 3.2156 3.2156 3.4539 3.4539 3.6078 3.6078 3.7643 3.7643 3.8352 3.8352 4.1265 4.1265 4.5037 4.5037 4.7388 4.7388 4.8336 4.8336 4.9591 4.9591 5.1159 5.1159 5.1809 5.1809 5.2157 5.2157 5.4410 5.4410 5.4794 5.4794 5.8495 5.8495 6.0208 6.0208 6.4343 6.4343 6.6503 6.6503 7.2741 7.2741 7.4770 7.4770 7.7592 7.7592 7.8198 7.8198 7.8238 7.8238 7.9617 7.9617 8.1570 8.1570 8.1682 8.1682 8.2754 8.2754 8.4342 8.4342 8.5501 8.5501 8.6706 8.6706 8.6824 8.6824 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3849 0.4207 ( 17648 PWs) bands (ev): -29.2745 -29.2745 -29.2715 -29.2715 -29.2694 -29.2694 -29.2681 -29.2681 -29.2674 -29.2674 -29.2672 -29.2672 -29.2482 -29.2482 -29.2468 -29.2468 -29.2381 -29.2381 -29.2379 -29.2379 -12.1092 -12.1092 -12.1036 -12.1036 -12.1020 -12.1020 -12.0976 -12.0976 -12.0876 -12.0876 -12.0851 -12.0851 -12.0747 -12.0747 -12.0684 -12.0684 -12.0535 -12.0535 -12.0300 -12.0300 -11.0328 -11.0328 -11.0217 -11.0217 -11.0094 -11.0094 -10.9924 -10.9924 -10.9853 -10.9853 -10.9760 -10.9760 -10.9662 -10.9662 -10.9619 -10.9619 -10.9506 -10.9506 -10.9471 -10.9471 -10.9411 -10.9411 -10.9321 -10.9321 -10.9213 -10.9213 -10.8994 -10.8994 -10.8883 -10.8883 -10.8821 -10.8821 -10.8722 -10.8722 -10.8661 -10.8661 -10.8583 -10.8583 -10.8529 -10.8529 -3.4211 -3.4211 -3.2520 -3.2520 -3.2447 -3.2447 -3.1504 -3.1504 -3.1244 -3.1244 -3.1020 -3.1020 3.3388 3.3388 3.4699 3.4699 3.5803 3.5803 3.6182 3.6182 3.8380 3.8380 4.0438 4.0438 4.5803 4.5803 4.6673 4.6673 4.9036 4.9036 4.9804 4.9804 5.1156 5.1156 5.2217 5.2217 5.4202 5.4202 5.4587 5.4587 5.5282 5.5282 5.8809 5.8809 5.9516 5.9516 6.0629 6.0629 6.7973 6.7973 6.9140 6.9140 7.6661 7.6661 7.8023 7.8023 7.9295 7.9295 7.9949 7.9949 8.2446 8.2446 8.3048 8.3048 8.3434 8.3434 8.4125 8.4125 8.4978 8.4978 8.5995 8.5995 8.6804 8.6804 8.7262 8.7263 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9772 0.9772 0.0080 0.0080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 17628 PWs) bands (ev): -29.2746 -29.2746 -29.2709 -29.2709 -29.2709 -29.2709 -29.2702 -29.2702 -29.2667 -29.2667 -29.2667 -29.2667 -29.2516 -29.2516 -29.2516 -29.2516 -29.2330 -29.2330 -29.2330 -29.2330 -12.1202 -12.1202 -12.1190 -12.1190 -12.1032 -12.1032 -12.1013 -12.1013 -12.0939 -12.0939 -12.0916 -12.0916 -12.0852 -12.0852 -12.0570 -12.0570 -12.0291 -12.0291 -12.0273 -12.0273 -11.0604 -11.0604 -11.0558 -11.0558 -11.0165 -11.0165 -11.0130 -11.0130 -10.9827 -10.9827 -10.9647 -10.9647 -10.9638 -10.9638 -10.9592 -10.9592 -10.9493 -10.9493 -10.9459 -10.9459 -10.9372 -10.9372 -10.9182 -10.9182 -10.9075 -10.9075 -10.8979 -10.8979 -10.8976 -10.8976 -10.8876 -10.8876 -10.8715 -10.8715 -10.8656 -10.8656 -10.8190 -10.8190 -10.8156 -10.8156 -3.4027 -3.4027 -3.4008 -3.4008 -3.3220 -3.3220 -3.1407 -3.1407 -3.0210 -3.0210 -3.0197 -3.0197 3.4691 3.4691 3.5010 3.5010 3.5465 3.5465 3.6334 3.6334 3.7601 3.7601 3.9894 3.9894 4.4659 4.4659 4.5994 4.5994 4.7860 4.7860 5.0761 5.0761 5.2209 5.2209 5.2244 5.2244 5.2692 5.2692 5.3655 5.3655 5.5028 5.5028 5.9348 5.9348 6.1525 6.1525 6.2200 6.2200 6.7673 6.7673 7.3175 7.3175 7.3603 7.3603 7.4498 7.4498 7.9935 7.9935 8.0565 8.0565 8.1270 8.1270 8.1894 8.1894 8.3253 8.3253 8.4774 8.4774 8.4841 8.4841 8.4995 8.4995 8.5691 8.5691 8.6459 8.6459 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 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 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 = 0.3333 0.5774 0.4207 ( 17667 PWs) bands (ev): -29.2735 -29.2735 -29.2713 -29.2713 -29.2695 -29.2695 -29.2694 -29.2694 -29.2674 -29.2674 -29.2674 -29.2674 -29.2474 -29.2474 -29.2474 -29.2474 -29.2380 -29.2380 -29.2380 -29.2380 -12.1091 -12.1091 -12.1066 -12.1066 -12.1023 -12.1023 -12.0994 -12.0994 -12.0832 -12.0832 -12.0820 -12.0820 -12.0763 -12.0763 -12.0643 -12.0643 -12.0451 -12.0451 -12.0434 -12.0434 -11.0318 -11.0318 -11.0184 -11.0184 -11.0145 -11.0145 -10.9895 -10.9895 -10.9796 -10.9796 -10.9746 -10.9746 -10.9630 -10.9630 -10.9595 -10.9595 -10.9513 -10.9513 -10.9512 -10.9512 -10.9432 -10.9432 -10.9355 -10.9355 -10.9302 -10.9302 -10.8961 -10.8961 -10.8884 -10.8884 -10.8809 -10.8809 -10.8733 -10.8733 -10.8681 -10.8681 -10.8543 -10.8543 -10.8542 -10.8542 -3.3067 -3.3067 -3.3057 -3.3057 -3.2723 -3.2723 -3.1812 -3.1812 -3.1155 -3.1155 -3.1150 -3.1150 3.4794 3.4794 3.4969 3.4969 3.5616 3.5616 3.5846 3.5846 3.6095 3.6095 3.8874 3.8874 4.6285 4.6285 4.7683 4.7683 4.9105 4.9105 5.1048 5.1048 5.1160 5.1160 5.1953 5.1953 5.4513 5.4513 5.5298 5.5298 5.5875 5.5875 5.8897 5.8897 5.9035 5.9035 6.1072 6.1072 6.8300 6.8300 7.1385 7.1385 7.5281 7.5281 7.5574 7.5574 8.1072 8.1072 8.1104 8.1104 8.2954 8.2954 8.3310 8.3310 8.3405 8.3405 8.3620 8.3620 8.4335 8.4335 8.5474 8.5474 8.5813 8.5813 8.7190 8.7190 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7958 0.7958 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 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 =-0.3333-0.5774 0.4207 ( 17667 PWs) bands (ev): -29.2735 -29.2735 -29.2713 -29.2713 -29.2695 -29.2695 -29.2694 -29.2694 -29.2674 -29.2674 -29.2674 -29.2674 -29.2474 -29.2474 -29.2474 -29.2474 -29.2380 -29.2380 -29.2380 -29.2380 -12.1091 -12.1091 -12.1066 -12.1066 -12.1023 -12.1023 -12.0994 -12.0994 -12.0832 -12.0832 -12.0820 -12.0820 -12.0763 -12.0763 -12.0643 -12.0643 -12.0451 -12.0451 -12.0434 -12.0434 -11.0318 -11.0318 -11.0184 -11.0184 -11.0145 -11.0145 -10.9895 -10.9895 -10.9796 -10.9796 -10.9746 -10.9746 -10.9630 -10.9630 -10.9595 -10.9595 -10.9513 -10.9513 -10.9512 -10.9512 -10.9432 -10.9432 -10.9355 -10.9355 -10.9302 -10.9302 -10.8961 -10.8961 -10.8884 -10.8884 -10.8809 -10.8809 -10.8733 -10.8733 -10.8681 -10.8681 -10.8543 -10.8543 -10.8542 -10.8542 -3.3067 -3.3067 -3.3057 -3.3057 -3.2723 -3.2723 -3.1812 -3.1812 -3.1155 -3.1155 -3.1150 -3.1150 3.4794 3.4794 3.4969 3.4969 3.5616 3.5616 3.5846 3.5846 3.6095 3.6095 3.8874 3.8874 4.6285 4.6285 4.7683 4.7683 4.9105 4.9105 5.1048 5.1048 5.1160 5.1160 5.1953 5.1953 5.4513 5.4513 5.5298 5.5298 5.5875 5.5875 5.8897 5.8897 5.9035 5.9035 6.1072 6.1072 6.8300 6.8300 7.1385 7.1385 7.5281 7.5281 7.5574 7.5574 8.1072 8.1072 8.1104 8.1104 8.2954 8.2954 8.3310 8.3310 8.3405 8.3405 8.3620 8.3620 8.4335 8.4335 8.5474 8.5474 8.5813 8.5813 8.7190 8.7190 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7958 0.7958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8485 ev ! total energy = -769.93362410 Ry Harris-Foulkes estimate = -769.93362409 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -204.39097326 Ry hartree contribution = 133.24519002 Ry xc contribution = -200.35966867 Ry ewald contribution = -498.42788074 Ry smearing contrib. (-TS) = -0.00029145 Ry convergence has been achieved in 12 iterations Writing output data file Sr5Bi3.save init_run : 4.71s CPU 5.61s WALL ( 1 calls) electrons : 143.29s CPU 147.44s WALL ( 1 calls) Called by init_run: wfcinit : 3.11s CPU 3.39s WALL ( 1 calls) potinit : 0.17s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 121.24s CPU 124.43s WALL ( 13 calls) sum_band : 14.83s CPU 15.33s WALL ( 13 calls) v_of_rho : 0.30s CPU 0.31s WALL ( 13 calls) v_h : 0.03s CPU 0.03s WALL ( 13 calls) v_xc : 0.26s CPU 0.28s WALL ( 13 calls) newd : 6.90s CPU 6.92s WALL ( 13 calls) mix_rho : 0.22s CPU 0.23s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.13s WALL ( 189 calls) cegterg : 117.74s CPU 120.92s WALL ( 91 calls) Called by sum_band: sum_band:bec : 1.25s CPU 1.29s WALL ( 91 calls) addusdens : 2.70s CPU 2.71s WALL ( 13 calls) Called by *egterg: h_psi : 52.41s CPU 55.59s WALL ( 563 calls) s_psi : 7.64s CPU 7.64s WALL ( 563 calls) g_psi : 0.08s CPU 0.09s WALL ( 465 calls) cdiaghg : 45.59s CPU 45.57s WALL ( 549 calls) cegterg:over : 5.49s CPU 5.41s WALL ( 465 calls) cegterg:upda : 2.79s CPU 2.87s WALL ( 465 calls) cegterg:last : 1.29s CPU 1.31s WALL ( 91 calls) Called by h_psi: h_psi:vloc : 41.23s CPU 44.02s WALL ( 563 calls) h_psi:vnl : 11.10s CPU 11.46s WALL ( 563 calls) add_vuspsi : 6.01s CPU 6.21s WALL ( 563 calls) General routines calbec : 6.98s CPU 7.14s WALL ( 654 calls) fft : 0.84s CPU 0.88s WALL ( 397 calls) ffts : 0.07s CPU 0.07s WALL ( 104 calls) fftw : 49.23s CPU 49.93s WALL ( 176428 calls) interpolate : 0.26s CPU 0.26s WALL ( 104 calls) Parallel routines fft_scatter : 48.07s CPU 34.63s WALL ( 176929 calls) PWSCF : 2m33.41s CPU 2m41.99s WALL This run was terminated on: 4: 2:37 22Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=