Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:32:49 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 49 13 3911 1847 261 Max 82 50 14 3914 1867 266 Sum 5851 3559 955 281671 133563 18899 bravais-lattice index = 14 lattice parameter (alat) = 17.9594 a.u. unit-cell volume = 3911.1230 (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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 17.959389 celldm(2)= 1.000000 celldm(3)= 0.779644 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 0.779644 ) 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 1.282637 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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. # 2 for Sr read from file: /users/gautes/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 Sb 5.00 121.76000 Sb( 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 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v 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 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] 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 0.4275457), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4275457), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4275457), wk = 0.0740741 k( 7) = ( -0.3333333 -0.5773503 0.4275457), 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: 281671 G-vectors FFT dimensions: ( 96, 96, 75) Smooth grid: 133563 G-vectors FFT dimensions: ( 75, 75, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.17 Mb ( 490, 156) NL pseudopotentials 2.03 Mb ( 245, 544) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 3914) G-vector shells 0.01 Mb ( 1884) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.67 Mb ( 490, 624) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 2.59 Mb ( 544, 2, 156) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 129.92050, renormalised to 130.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 54.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 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 = 2.96E-04, avg # of iterations = 10.9 total cpu time spent up to now is 31.8 secs total energy = -822.56262248 Ry Harris-Foulkes estimate = -822.76560956 Ry estimated scf accuracy < 0.38141564 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-04, avg # of iterations = 5.9 total cpu time spent up to now is 43.2 secs total energy = -822.52188829 Ry Harris-Foulkes estimate = -822.82461938 Ry estimated scf accuracy < 0.69217356 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-04, avg # of iterations = 5.9 total cpu time spent up to now is 53.8 secs total energy = -822.67911184 Ry Harris-Foulkes estimate = -822.72265143 Ry estimated scf accuracy < 0.12398603 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-05, avg # of iterations = 4.0 total cpu time spent up to now is 62.5 secs total energy = -822.70157534 Ry Harris-Foulkes estimate = -822.70321761 Ry estimated scf accuracy < 0.00652202 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-06, avg # of iterations = 7.0 total cpu time spent up to now is 74.1 secs total energy = -822.70288723 Ry Harris-Foulkes estimate = -822.70299522 Ry estimated scf accuracy < 0.00043078 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-07, avg # of iterations = 3.3 total cpu time spent up to now is 82.5 secs total energy = -822.70294072 Ry Harris-Foulkes estimate = -822.70295444 Ry estimated scf accuracy < 0.00004556 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-08, avg # of iterations = 4.0 total cpu time spent up to now is 92.1 secs total energy = -822.70294512 Ry Harris-Foulkes estimate = -822.70296475 Ry estimated scf accuracy < 0.00010734 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-08, avg # of iterations = 2.0 total cpu time spent up to now is 99.4 secs total energy = -822.70295459 Ry Harris-Foulkes estimate = -822.70295504 Ry estimated scf accuracy < 0.00000148 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 109.5 secs total energy = -822.70295493 Ry Harris-Foulkes estimate = -822.70295509 Ry estimated scf accuracy < 0.00000036 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-10, avg # of iterations = 3.4 total cpu time spent up to now is 118.1 secs total energy = -822.70295500 Ry Harris-Foulkes estimate = -822.70295503 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-11, avg # of iterations = 3.1 total cpu time spent up to now is 126.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16637 PWs) bands (ev): -28.8463 -28.8463 -28.8436 -28.8436 -28.8134 -28.8134 -28.8131 -28.8131 -28.7870 -28.7870 -28.7832 -28.7832 -28.7824 -28.7824 -28.7824 -28.7824 -28.7794 -28.7794 -28.7794 -28.7794 -11.7314 -11.7314 -11.7300 -11.7300 -11.6526 -11.6526 -11.6337 -11.6337 -11.6264 -11.6264 -11.6220 -11.6220 -11.6189 -11.6189 -11.6080 -11.6080 -11.6064 -11.6064 -11.5359 -11.5359 -10.6779 -10.6779 -10.6739 -10.6739 -10.5828 -10.5828 -10.5739 -10.5739 -10.5298 -10.5298 -10.5185 -10.5185 -10.4990 -10.4990 -10.4968 -10.4968 -10.4927 -10.4927 -10.4890 -10.4890 -10.4890 -10.4890 -10.4599 -10.4599 -10.4530 -10.4530 -10.4375 -10.4375 -10.4353 -10.4353 -10.4188 -10.4188 -10.3925 -10.3925 -10.3790 -10.3790 -10.3728 -10.3728 -10.3698 -10.3698 -2.0811 -2.0811 -1.4866 -1.4866 -1.4863 -1.4863 -1.2919 -1.2919 -1.2461 -1.2461 -1.2381 -1.2381 3.5887 3.5887 3.9750 3.9750 4.2430 4.2430 4.4277 4.4277 4.4841 4.4841 4.5978 4.5978 4.7795 4.7795 4.8878 4.8878 4.9451 4.9451 5.2311 5.2311 5.4911 5.4911 5.5049 5.5049 5.5960 5.5960 5.6605 5.6605 5.8677 5.8677 5.9476 5.9476 6.0231 6.0231 6.5025 6.5025 7.2137 7.2137 7.3981 7.3981 7.5440 7.5440 7.5709 7.5709 7.9383 7.9383 7.9520 7.9520 8.1230 8.1230 8.4121 8.4121 8.4131 8.4131 8.7254 8.7254 8.7799 8.7799 8.8917 8.8917 8.9428 8.9428 9.4168 9.4168 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 0.2403 0.2403 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 0.4275 ( 16714 PWs) bands (ev): -28.8384 -28.8384 -28.8360 -28.8360 -28.8220 -28.8220 -28.8207 -28.8207 -28.7858 -28.7858 -28.7838 -28.7838 -28.7817 -28.7817 -28.7817 -28.7817 -28.7801 -28.7801 -28.7801 -28.7801 -11.7006 -11.7006 -11.6991 -11.6991 -11.6632 -11.6632 -11.6505 -11.6505 -11.6252 -11.6252 -11.6213 -11.6213 -11.6188 -11.6188 -11.6109 -11.6109 -11.5926 -11.5926 -11.5555 -11.5555 -10.6362 -10.6362 -10.6256 -10.6256 -10.5754 -10.5754 -10.5580 -10.5580 -10.5548 -10.5548 -10.5323 -10.5323 -10.5228 -10.5228 -10.5015 -10.5015 -10.4950 -10.4950 -10.4886 -10.4886 -10.4820 -10.4820 -10.4649 -10.4649 -10.4588 -10.4588 -10.4373 -10.4373 -10.4226 -10.4226 -10.4179 -10.4179 -10.4174 -10.4174 -10.4109 -10.4109 -10.4000 -10.4000 -10.3862 -10.3862 -1.8973 -1.8973 -1.5052 -1.5052 -1.4182 -1.4182 -1.4161 -1.4161 -1.2964 -1.2964 -1.2905 -1.2905 3.9328 3.9328 4.0836 4.0836 4.1879 4.1879 4.3142 4.3142 4.3744 4.3744 4.4868 4.4868 4.7246 4.7246 4.9644 4.9644 5.2162 5.2162 5.2738 5.2738 5.2977 5.2977 5.4238 5.4238 5.5463 5.5463 5.5478 5.5478 5.8462 5.8462 5.9770 5.9770 5.9866 5.9866 6.0371 6.0371 6.9773 6.9773 7.0414 7.0414 8.0023 8.0023 8.0170 8.0170 8.1396 8.1396 8.1527 8.1527 8.1605 8.1605 8.3680 8.3680 8.8137 8.8137 8.9887 8.9887 8.9942 8.9943 9.0030 9.0030 9.2777 9.2777 9.2797 9.2797 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 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 k = 0.0000 0.3849-0.0000 ( 16673 PWs) bands (ev): -28.8456 -28.8456 -28.8441 -28.8441 -28.8133 -28.8133 -28.8132 -28.8132 -28.7887 -28.7887 -28.7833 -28.7833 -28.7824 -28.7824 -28.7812 -28.7812 -28.7793 -28.7793 -28.7790 -28.7790 -11.7315 -11.7315 -11.7303 -11.7303 -11.6570 -11.6570 -11.6466 -11.6466 -11.6244 -11.6244 -11.6145 -11.6145 -11.6112 -11.6112 -11.6090 -11.6090 -11.5886 -11.5886 -11.5521 -11.5521 -10.6770 -10.6770 -10.6745 -10.6745 -10.5867 -10.5867 -10.5801 -10.5801 -10.5240 -10.5240 -10.5146 -10.5146 -10.5021 -10.5021 -10.4970 -10.4970 -10.4905 -10.4905 -10.4839 -10.4839 -10.4744 -10.4744 -10.4627 -10.4627 -10.4502 -10.4502 -10.4381 -10.4381 -10.4241 -10.4241 -10.4203 -10.4203 -10.4066 -10.4066 -10.3952 -10.3952 -10.3753 -10.3753 -10.3656 -10.3656 -1.9279 -1.9279 -1.6087 -1.6087 -1.5555 -1.5555 -1.3032 -1.3032 -1.2584 -1.2584 -1.2008 -1.2008 3.6623 3.6623 4.0710 4.0710 4.1387 4.1387 4.4428 4.4428 4.5461 4.5461 4.6992 4.6992 4.8645 4.8645 4.9199 4.9199 4.9841 4.9841 5.1027 5.1027 5.2216 5.2216 5.4124 5.4124 5.4628 5.4628 5.5700 5.5700 5.7347 5.7347 5.9296 5.9296 6.0741 6.0741 6.6376 6.6376 6.8382 6.8382 7.6251 7.6251 7.7351 7.7351 8.0494 8.0494 8.0945 8.0945 8.1619 8.1619 8.4572 8.4572 8.4618 8.4618 8.6461 8.6461 8.7432 8.7432 8.8287 8.8287 9.0453 9.0453 9.0825 9.0825 9.1546 9.1813 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 0.4275 ( 16716 PWs) bands (ev): -28.8378 -28.8378 -28.8364 -28.8364 -28.8217 -28.8217 -28.8210 -28.8210 -28.7873 -28.7873 -28.7845 -28.7845 -28.7815 -28.7815 -28.7806 -28.7806 -28.7798 -28.7798 -28.7797 -28.7797 -11.7006 -11.7006 -11.6993 -11.6993 -11.6653 -11.6653 -11.6556 -11.6556 -11.6193 -11.6193 -11.6168 -11.6168 -11.6133 -11.6133 -11.5996 -11.5996 -11.5987 -11.5987 -11.5690 -11.5690 -10.6333 -10.6333 -10.6264 -10.6264 -10.5767 -10.5767 -10.5573 -10.5573 -10.5447 -10.5447 -10.5342 -10.5342 -10.5221 -10.5221 -10.5075 -10.5075 -10.4918 -10.4918 -10.4890 -10.4890 -10.4801 -10.4801 -10.4729 -10.4729 -10.4613 -10.4613 -10.4428 -10.4428 -10.4297 -10.4297 -10.4166 -10.4166 -10.4110 -10.4110 -10.4058 -10.4058 -10.3975 -10.3975 -10.3888 -10.3888 -1.7665 -1.7665 -1.5144 -1.5144 -1.5114 -1.5114 -1.3826 -1.3826 -1.3462 -1.3462 -1.3158 -1.3158 3.8110 3.8110 4.0065 4.0065 4.0582 4.0582 4.2186 4.2186 4.4263 4.4263 4.6898 4.6898 4.9243 4.9243 5.0618 5.0618 5.1319 5.1319 5.2392 5.2392 5.3316 5.3316 5.3693 5.3693 5.5498 5.5498 5.6629 5.6629 5.7013 5.7013 5.9430 5.9430 6.0186 6.0186 6.0954 6.0954 7.1339 7.1339 7.2732 7.2732 7.9945 7.9945 8.1015 8.1015 8.2391 8.2391 8.3160 8.3160 8.5681 8.5681 8.6355 8.6355 8.6660 8.6660 8.8605 8.8605 8.9345 8.9345 9.0122 9.0122 9.0882 9.0882 9.1908 9.1909 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 0.9911 0.9911 0.0040 0.0040 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 ( 16716 PWs) bands (ev): -28.8448 -28.8448 -28.8448 -28.8448 -28.8132 -28.8132 -28.8132 -28.8132 -28.7895 -28.7895 -28.7833 -28.7833 -28.7817 -28.7817 -28.7817 -28.7817 -28.7790 -28.7790 -28.7790 -28.7790 -11.7311 -11.7311 -11.7309 -11.7309 -11.6552 -11.6552 -11.6535 -11.6535 -11.6232 -11.6232 -11.6214 -11.6214 -11.6135 -11.6135 -11.5828 -11.5828 -11.5785 -11.5785 -11.5751 -11.5751 -10.6767 -10.6767 -10.6746 -10.6746 -10.5871 -10.5871 -10.5848 -10.5848 -10.5246 -10.5246 -10.5125 -10.5125 -10.5051 -10.5051 -10.4952 -10.4952 -10.4825 -10.4825 -10.4799 -10.4799 -10.4682 -10.4682 -10.4566 -10.4566 -10.4454 -10.4454 -10.4417 -10.4417 -10.4305 -10.4305 -10.4214 -10.4214 -10.4193 -10.4193 -10.3990 -10.3990 -10.3731 -10.3731 -10.3654 -10.3654 -1.7368 -1.7368 -1.7346 -1.7346 -1.6112 -1.6112 -1.3861 -1.3861 -1.1999 -1.1999 -1.1991 -1.1991 4.0534 4.0534 4.0640 4.0640 4.0674 4.0674 4.2634 4.2634 4.2906 4.2906 4.6755 4.6755 4.7793 4.7793 4.8436 4.8436 4.8924 4.8924 5.2538 5.2538 5.3720 5.3720 5.5070 5.5070 5.5284 5.5284 5.5381 5.5381 5.6646 5.6646 5.9895 5.9895 6.2530 6.2530 6.2670 6.2670 7.0758 7.0758 7.5805 7.5805 7.6017 7.6017 7.7998 7.7998 8.4240 8.4240 8.5035 8.5035 8.5360 8.5360 8.5408 8.5408 8.7860 8.7860 8.7861 8.7861 8.8329 8.8329 9.0171 9.0171 9.0537 9.0537 9.2255 9.2255 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 0.9999 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 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 0.4275 ( 16749 PWs) bands (ev): -28.8371 -28.8371 -28.8371 -28.8371 -28.8213 -28.8213 -28.8213 -28.8213 -28.7879 -28.7879 -28.7848 -28.7848 -28.7809 -28.7809 -28.7809 -28.7809 -28.7795 -28.7795 -28.7795 -28.7795 -11.7001 -11.7001 -11.6998 -11.6998 -11.6628 -11.6628 -11.6617 -11.6617 -11.6184 -11.6184 -11.6158 -11.6158 -11.6036 -11.6036 -11.5972 -11.5972 -11.5934 -11.5934 -11.5844 -11.5844 -10.6318 -10.6318 -10.6266 -10.6266 -10.5795 -10.5795 -10.5554 -10.5554 -10.5411 -10.5411 -10.5313 -10.5313 -10.5208 -10.5208 -10.5062 -10.5062 -10.4939 -10.4939 -10.4855 -10.4855 -10.4821 -10.4821 -10.4760 -10.4760 -10.4674 -10.4674 -10.4544 -10.4544 -10.4241 -10.4241 -10.4115 -10.4115 -10.4089 -10.4089 -10.4053 -10.4053 -10.3955 -10.3955 -10.3927 -10.3927 -1.6027 -1.6027 -1.6011 -1.6011 -1.5444 -1.5444 -1.4302 -1.4302 -1.3330 -1.3330 -1.3329 -1.3329 3.9615 3.9615 4.0471 4.0471 4.0711 4.0711 4.1228 4.1228 4.1694 4.1694 4.3533 4.3533 5.1158 5.1158 5.1492 5.1492 5.2367 5.2367 5.3484 5.3484 5.3848 5.3848 5.5135 5.5135 5.5808 5.5808 5.6303 5.6303 5.6325 5.6325 5.9658 5.9658 5.9701 5.9701 6.1389 6.1389 7.1862 7.1862 7.5064 7.5064 7.8284 7.8284 7.8372 7.8372 8.4625 8.4625 8.4666 8.4666 8.6100 8.6100 8.6893 8.6893 8.7428 8.7428 8.7552 8.7552 8.8536 8.8536 8.8976 8.8977 8.9239 8.9239 9.1757 9.1757 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 0.7047 0.7047 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 0.4275 ( 16749 PWs) bands (ev): -28.8371 -28.8371 -28.8371 -28.8371 -28.8213 -28.8213 -28.8213 -28.8213 -28.7879 -28.7879 -28.7848 -28.7848 -28.7809 -28.7809 -28.7809 -28.7809 -28.7795 -28.7795 -28.7795 -28.7795 -11.7001 -11.7001 -11.6998 -11.6998 -11.6628 -11.6628 -11.6617 -11.6617 -11.6184 -11.6184 -11.6158 -11.6158 -11.6036 -11.6036 -11.5972 -11.5972 -11.5934 -11.5934 -11.5844 -11.5844 -10.6318 -10.6318 -10.6266 -10.6266 -10.5795 -10.5795 -10.5555 -10.5555 -10.5411 -10.5411 -10.5313 -10.5313 -10.5208 -10.5208 -10.5062 -10.5062 -10.4939 -10.4939 -10.4855 -10.4855 -10.4821 -10.4821 -10.4761 -10.4761 -10.4674 -10.4674 -10.4544 -10.4544 -10.4241 -10.4241 -10.4115 -10.4115 -10.4089 -10.4089 -10.4053 -10.4053 -10.3954 -10.3954 -10.3927 -10.3927 -1.6027 -1.6027 -1.6011 -1.6011 -1.5444 -1.5444 -1.4302 -1.4302 -1.3330 -1.3330 -1.3329 -1.3329 3.9615 3.9615 4.0471 4.0471 4.0711 4.0711 4.1228 4.1228 4.1694 4.1694 4.3533 4.3533 5.1158 5.1158 5.1492 5.1492 5.2367 5.2367 5.3484 5.3484 5.3848 5.3848 5.5135 5.5135 5.5808 5.5808 5.6303 5.6303 5.6325 5.6325 5.9658 5.9658 5.9701 5.9701 6.1389 6.1389 7.1863 7.1863 7.5064 7.5064 7.8284 7.8284 7.8372 7.8372 8.4625 8.4625 8.4665 8.4665 8.6101 8.6101 8.6893 8.6893 8.7428 8.7428 8.7552 8.7552 8.8536 8.8536 8.8976 8.8977 8.9239 8.9239 9.1758 9.1758 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 0.7045 0.7045 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 7.1981 ev ! total energy = -822.70295502 Ry Harris-Foulkes estimate = -822.70295502 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -186.53264706 Ry hartree contribution = 129.17063566 Ry xc contribution = -257.54810012 Ry ewald contribution = -507.79255436 Ry smearing contrib. (-TS) = -0.00028913 Ry convergence has been achieved in 11 iterations Writing output data file Sr5Sb3.save init_run : 4.10s CPU 4.37s WALL ( 1 calls) electrons : 117.84s CPU 120.16s WALL ( 1 calls) Called by init_run: wfcinit : 2.93s CPU 3.05s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 101.00s CPU 101.67s WALL ( 12 calls) sum_band : 13.78s CPU 14.65s WALL ( 12 calls) v_of_rho : 0.21s CPU 0.22s WALL ( 12 calls) v_h : 0.03s CPU 0.02s WALL ( 12 calls) v_xc : 0.18s CPU 0.20s WALL ( 12 calls) newd : 2.75s CPU 3.60s WALL ( 12 calls) mix_rho : 0.16s CPU 0.16s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.21s WALL ( 175 calls) cegterg : 97.08s CPU 97.69s WALL ( 84 calls) Called by sum_band: sum_band:bec : 1.64s CPU 1.66s WALL ( 84 calls) addusdens : 0.94s CPU 1.70s WALL ( 12 calls) Called by *egterg: h_psi : 54.91s CPU 55.43s WALL ( 515 calls) s_psi : 7.68s CPU 7.65s WALL ( 515 calls) g_psi : 0.08s CPU 0.07s WALL ( 424 calls) cdiaghg : 27.87s CPU 27.94s WALL ( 501 calls) cegterg:over : 3.63s CPU 3.63s WALL ( 424 calls) cegterg:upda : 2.81s CPU 2.85s WALL ( 424 calls) cegterg:last : 0.94s CPU 0.96s WALL ( 84 calls) cdiaghg:chol : 1.16s CPU 1.17s WALL ( 501 calls) cdiaghg:inve : 0.89s CPU 0.92s WALL ( 501 calls) cdiaghg:para : 2.01s CPU 2.05s WALL ( 1002 calls) Called by h_psi: h_psi:vloc : 42.81s CPU 43.34s WALL ( 515 calls) h_psi:vnl : 12.01s CPU 11.98s WALL ( 515 calls) add_vuspsi : 6.07s CPU 6.03s WALL ( 515 calls) General routines calbec : 8.09s CPU 8.08s WALL ( 599 calls) fft : 0.65s CPU 0.64s WALL ( 366 calls) ffts : 0.08s CPU 0.07s WALL ( 96 calls) fftw : 48.48s CPU 49.03s WALL ( 168696 calls) interpolate : 0.22s CPU 0.22s WALL ( 96 calls) Parallel routines fft_scatter : 31.44s CPU 31.96s WALL ( 169158 calls) PWSCF : 2m 8.29s CPU 2m12.72s WALL This run was terminated on: 9:35: 2 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=