Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:41:32 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 35 10 3592 1707 258 Max 59 36 11 3602 1736 265 Sum 2095 1285 367 129471 61945 9345 bravais-lattice index = 14 lattice parameter (alat) = 8.8817 a.u. unit-cell volume = 1010.8451 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 8.881712 celldm(2)= 1.000000 celldm(3)= 1.665957 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 1.665957 ) 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 0.600255 ) 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 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 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) Mg 10.00 24.30500 Mg( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with 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 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 [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. 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 [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_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 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -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 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2000851), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2000851), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2000851), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2000851), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2000851), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2000851), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2000851), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.2000851), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.2000851), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.2000851), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 129471 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 61945 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 472, 48) NL pseudopotentials 0.47 Mb ( 236, 130) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3597) G-vector shells 0.01 Mb ( 1776) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.38 Mb ( 472, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.19 Mb ( 130, 2, 48) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 39.98939, renormalised to 40.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 40.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.16E-04, avg # of iterations = 3.4 total cpu time spent up to now is 10.0 secs total energy = -363.69605998 Ry Harris-Foulkes estimate = -363.76672235 Ry estimated scf accuracy < 0.13356108 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-04, avg # of iterations = 3.9 total cpu time spent up to now is 13.2 secs total energy = -363.70000247 Ry Harris-Foulkes estimate = -363.76751968 Ry estimated scf accuracy < 0.13591548 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-04, avg # of iterations = 3.2 total cpu time spent up to now is 16.1 secs total energy = -363.73184537 Ry Harris-Foulkes estimate = -363.74615720 Ry estimated scf accuracy < 0.03706698 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.27E-05, avg # of iterations = 2.7 total cpu time spent up to now is 19.2 secs total energy = -363.73890285 Ry Harris-Foulkes estimate = -363.73888590 Ry estimated scf accuracy < 0.00059070 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 6.9 total cpu time spent up to now is 23.2 secs total energy = -363.73903088 Ry Harris-Foulkes estimate = -363.73905812 Ry estimated scf accuracy < 0.00005829 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 2.6 total cpu time spent up to now is 26.0 secs total energy = -363.73904116 Ry Harris-Foulkes estimate = -363.73904121 Ry estimated scf accuracy < 0.00000107 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-09, avg # of iterations = 4.0 total cpu time spent up to now is 29.5 secs total energy = -363.73904184 Ry Harris-Foulkes estimate = -363.73904184 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 3.0 total cpu time spent up to now is 32.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7693 PWs) bands (ev): -70.2813 -70.2813 -70.2807 -70.2807 -37.2232 -37.2232 -37.2198 -37.2198 -36.9359 -36.9359 -36.9348 -36.9348 -36.9322 -36.9322 -36.9313 -36.9313 -29.7531 -29.7531 -12.5581 -12.5581 -11.4378 -11.4378 -11.3929 -11.3929 -3.8440 -3.8440 -2.8948 -2.8948 1.7428 1.7428 4.4276 4.4276 4.7580 4.7580 5.1285 5.1285 5.7927 5.7927 5.7929 5.7929 7.1871 7.1871 7.3310 7.3310 8.0399 8.0399 8.4824 8.4833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2001 ( 7752 PWs) bands (ev): -70.2813 -70.2813 -70.2807 -70.2807 -37.2233 -37.2233 -37.2198 -37.2198 -36.9359 -36.9359 -36.9348 -36.9348 -36.9323 -36.9323 -36.9313 -36.9313 -29.7531 -29.7531 -12.5582 -12.5582 -11.4381 -11.4381 -11.3929 -11.3929 -3.6729 -3.6729 -3.1551 -3.1551 2.3829 2.3829 4.0899 4.0899 4.6120 4.6120 4.9438 4.9438 5.0974 5.0974 5.4519 5.4519 7.2273 7.2273 7.9239 7.9239 8.3224 8.3224 8.3298 8.3298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 7721 PWs) bands (ev): -70.2813 -70.2813 -70.2807 -70.2807 -37.2231 -37.2231 -37.2200 -37.2200 -36.9359 -36.9359 -36.9349 -36.9349 -36.9322 -36.9322 -36.9314 -36.9314 -29.7523 -29.7523 -12.5631 -12.5631 -11.4392 -11.4392 -11.4056 -11.4056 -3.6737 -3.6737 -2.8379 -2.8379 1.9740 1.9740 3.6539 3.6539 4.2186 4.2186 4.4930 4.4930 5.1005 5.1005 5.4352 5.4352 7.5165 7.5165 7.8396 7.8396 8.6271 8.6271 8.8311 8.8313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2001 ( 7733 PWs) bands (ev): -70.2813 -70.2813 -70.2807 -70.2807 -37.2231 -37.2231 -37.2201 -37.2201 -36.9359 -36.9359 -36.9349 -36.9349 -36.9322 -36.9322 -36.9314 -36.9314 -29.7523 -29.7523 -12.5632 -12.5632 -11.4394 -11.4394 -11.4056 -11.4056 -3.5239 -3.5239 -3.0542 -3.0542 2.4470 2.4470 3.6426 3.6426 3.9374 3.9374 4.6252 4.6252 4.8200 4.8200 4.9707 4.9707 7.4251 7.4251 8.1117 8.1117 8.8778 8.8779 8.9813 9.0219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 7751 PWs) bands (ev): -70.2812 -70.2812 -70.2808 -70.2808 -37.2227 -37.2227 -37.2207 -37.2207 -36.9359 -36.9359 -36.9349 -36.9349 -36.9325 -36.9325 -36.9314 -36.9314 -29.7509 -29.7509 -12.5736 -12.5736 -11.4518 -11.4518 -11.4203 -11.4203 -3.2525 -3.2525 -2.7406 -2.7406 2.3085 2.3085 2.4939 2.4939 3.2153 3.2153 4.2171 4.2171 4.5001 4.5001 4.8418 4.8418 6.8199 6.8199 8.2435 8.2435 8.8226 8.8226 9.2790 9.2800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2001 ( 7729 PWs) bands (ev): -70.2812 -70.2812 -70.2808 -70.2808 -37.2227 -37.2227 -37.2207 -37.2207 -36.9359 -36.9359 -36.9349 -36.9349 -36.9324 -36.9324 -36.9314 -36.9314 -29.7509 -29.7509 -12.5737 -12.5737 -11.4518 -11.4518 -11.4203 -11.4203 -3.1586 -3.1586 -2.8560 -2.8560 2.2072 2.2072 2.5094 2.5094 3.5754 3.5754 4.1619 4.1619 4.4610 4.4610 4.8051 4.8051 6.8568 6.8568 7.9401 7.9401 8.4315 8.4315 9.0950 9.0950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7752 PWs) bands (ev): -70.2811 -70.2811 -70.2809 -70.2809 -37.2223 -37.2223 -37.2211 -37.2211 -36.9360 -36.9360 -36.9348 -36.9348 -36.9327 -36.9327 -36.9314 -36.9314 -29.7501 -29.7501 -12.5791 -12.5791 -11.4632 -11.4632 -11.4220 -11.4220 -2.9161 -2.9161 -2.7728 -2.7728 1.7470 1.7470 2.3994 2.3994 3.5042 3.5042 3.9246 3.9246 4.1258 4.1258 4.5950 4.5950 6.5401 6.5401 8.2926 8.2926 8.4292 8.4292 9.8349 9.8351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2001 ( 7740 PWs) bands (ev): -70.2811 -70.2811 -70.2809 -70.2809 -37.2223 -37.2223 -37.2211 -37.2211 -36.9360 -36.9360 -36.9348 -36.9348 -36.9327 -36.9327 -36.9314 -36.9314 -29.7501 -29.7501 -12.5791 -12.5791 -11.4632 -11.4632 -11.4220 -11.4220 -2.9739 -2.9739 -2.7001 -2.7001 1.7409 1.7409 2.0249 2.0249 3.7082 3.7082 4.0346 4.0346 4.4679 4.4679 4.8520 4.8520 6.7318 6.7318 7.5403 7.5403 8.0316 8.0316 8.6316 8.6316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 7737 PWs) bands (ev): -70.2812 -70.2812 -70.2808 -70.2808 -37.2228 -37.2228 -37.2205 -37.2205 -36.9359 -36.9359 -36.9349 -36.9349 -36.9324 -36.9324 -36.9314 -36.9314 -29.7512 -29.7512 -12.5709 -12.5709 -11.4449 -11.4449 -11.4206 -11.4206 -3.3762 -3.3762 -2.7562 -2.7562 2.3403 2.3403 2.9053 2.9053 3.2216 3.2216 4.0339 4.0339 4.4957 4.4957 5.0509 5.0509 7.8021 7.8021 8.0791 8.0791 8.6757 8.6757 8.9800 8.9800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2001 ( 7721 PWs) bands (ev): -70.2812 -70.2812 -70.2808 -70.2808 -37.2228 -37.2228 -37.2205 -37.2205 -36.9359 -36.9359 -36.9349 -36.9349 -36.9324 -36.9324 -36.9314 -36.9314 -29.7512 -29.7512 -12.5709 -12.5709 -11.4450 -11.4450 -11.4206 -11.4206 -3.2826 -3.2826 -2.8775 -2.8775 2.3600 2.3600 2.7243 2.7243 3.6874 3.6874 4.1037 4.1037 4.4653 4.4653 4.7995 4.7995 7.6749 7.6749 8.1177 8.1177 8.5270 8.5270 8.9967 8.9967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 7734 PWs) bands (ev): -70.2811 -70.2811 -70.2809 -70.2809 -37.2223 -37.2223 -37.2211 -37.2211 -36.9361 -36.9361 -36.9346 -36.9346 -36.9328 -36.9328 -36.9313 -36.9313 -29.7501 -29.7501 -12.5788 -12.5788 -11.4567 -11.4567 -11.4289 -11.4289 -2.9710 -2.9710 -2.7180 -2.7180 2.0425 2.0425 2.4091 2.4091 3.2001 3.2001 3.5980 3.5980 4.0902 4.0902 4.4479 4.4479 7.6377 7.6377 8.3478 8.3478 8.6561 8.6561 9.1498 9.1498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2001 ( 7739 PWs) bands (ev): -70.2811 -70.2811 -70.2809 -70.2809 -37.2223 -37.2223 -37.2211 -37.2211 -36.9361 -36.9361 -36.9346 -36.9346 -36.9328 -36.9328 -36.9313 -36.9313 -29.7501 -29.7501 -12.5788 -12.5788 -11.4567 -11.4567 -11.4289 -11.4289 -2.9463 -2.9463 -2.7425 -2.7425 2.0220 2.0220 2.1616 2.1616 3.3991 3.3991 3.7786 3.7786 4.2050 4.2050 4.5115 4.5115 7.4618 7.4618 7.9768 7.9768 8.6454 8.6454 8.9270 8.9270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 7743 PWs) bands (ev): -70.2810 -70.2810 -70.2810 -70.2810 -37.2217 -37.2217 -37.2217 -37.2217 -36.9362 -36.9362 -36.9341 -36.9341 -36.9333 -36.9333 -36.9312 -36.9312 -29.7498 -29.7498 -12.5813 -12.5813 -11.4534 -11.4534 -11.4392 -11.4392 -2.7635 -2.7635 -2.7571 -2.7571 2.1832 2.1832 2.3452 2.3452 2.5411 2.5411 3.8470 3.8470 3.9263 3.9263 4.0570 4.0570 7.7649 7.7649 8.9764 8.9764 9.0119 9.0119 9.1907 9.1907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2001 ( 7749 PWs) bands (ev): -70.2810 -70.2810 -70.2810 -70.2810 -37.2218 -37.2218 -37.2217 -37.2217 -36.9362 -36.9362 -36.9341 -36.9341 -36.9333 -36.9333 -36.9313 -36.9313 -29.7498 -29.7498 -12.5813 -12.5813 -11.4533 -11.4533 -11.4393 -11.4393 -2.7629 -2.7629 -2.7571 -2.7571 2.0768 2.0768 2.2128 2.2128 2.7744 2.7744 3.5189 3.5189 4.2390 4.2390 4.3055 4.3055 7.9325 7.9325 7.9393 7.9393 8.5483 8.5483 9.6071 9.6071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2001 ( 7733 PWs) bands (ev): -70.2813 -70.2813 -70.2807 -70.2807 -37.2231 -37.2231 -37.2201 -37.2201 -36.9359 -36.9359 -36.9349 -36.9349 -36.9322 -36.9322 -36.9314 -36.9314 -29.7523 -29.7523 -12.5632 -12.5632 -11.4394 -11.4394 -11.4056 -11.4056 -3.5337 -3.5337 -3.0403 -3.0403 2.4143 2.4143 3.4929 3.4929 4.1004 4.1004 4.5117 4.5117 4.7783 4.7783 5.2874 5.2874 7.8313 7.8313 8.1676 8.1676 8.4013 8.4013 8.7649 8.7649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2001 ( 7729 PWs) bands (ev): -70.2812 -70.2812 -70.2808 -70.2808 -37.2227 -37.2227 -37.2206 -37.2206 -36.9359 -36.9359 -36.9349 -36.9349 -36.9324 -36.9324 -36.9314 -36.9314 -29.7509 -29.7509 -12.5737 -12.5737 -11.4518 -11.4518 -11.4203 -11.4203 -3.2153 -3.2153 -2.7807 -2.7807 2.1221 2.1221 2.3171 2.3171 3.7137 3.7137 4.1419 4.1419 4.7038 4.7038 5.0789 5.0789 7.1659 7.1659 7.6854 7.6854 7.7378 7.7378 8.7078 8.7078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.2001 ( 7739 PWs) bands (ev): -70.2811 -70.2811 -70.2809 -70.2809 -37.2223 -37.2223 -37.2211 -37.2211 -36.9361 -36.9361 -36.9346 -36.9346 -36.9328 -36.9328 -36.9313 -36.9313 -29.7501 -29.7501 -12.5788 -12.5788 -11.4567 -11.4567 -11.4289 -11.4289 -2.9831 -2.9831 -2.6977 -2.6977 1.9455 1.9455 2.1499 2.1499 3.4139 3.4139 3.8899 3.8899 4.1060 4.1060 4.6854 4.6854 7.3495 7.3495 8.0041 8.0041 8.4770 8.4770 8.9163 8.9163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.1043 ev ! total energy = -363.73904186 Ry Harris-Foulkes estimate = -363.73904186 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -255.67083684 Ry hartree contribution = 130.43348490 Ry xc contribution = -78.15525066 Ry ewald contribution = -160.34643926 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SrxMgSbx2.save init_run : 1.26s CPU 1.36s WALL ( 1 calls) electrons : 27.48s CPU 28.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.76s CPU 0.79s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 22.17s CPU 22.47s WALL ( 9 calls) sum_band : 4.31s CPU 4.82s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.06s WALL ( 9 calls) newd : 0.95s CPU 1.46s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.09s WALL ( 323 calls) cegterg : 21.02s CPU 21.24s WALL ( 153 calls) Called by sum_band: sum_band:bec : 0.57s CPU 0.56s WALL ( 153 calls) addusdens : 0.65s CPU 1.12s WALL ( 9 calls) Called by *egterg: h_psi : 15.08s CPU 15.14s WALL ( 788 calls) s_psi : 0.55s CPU 0.63s WALL ( 788 calls) g_psi : 0.02s CPU 0.04s WALL ( 618 calls) cdiaghg : 3.89s CPU 3.98s WALL ( 754 calls) cegterg:over : 0.63s CPU 0.63s WALL ( 618 calls) cegterg:upda : 0.63s CPU 0.67s WALL ( 618 calls) cegterg:last : 0.20s CPU 0.18s WALL ( 153 calls) cdiaghg:chol : 0.22s CPU 0.24s WALL ( 754 calls) cdiaghg:inve : 0.09s CPU 0.14s WALL ( 754 calls) cdiaghg:para : 0.22s CPU 0.23s WALL ( 1508 calls) Called by h_psi: h_psi:vloc : 13.57s CPU 13.64s WALL ( 788 calls) h_psi:vnl : 1.48s CPU 1.45s WALL ( 788 calls) add_vuspsi : 0.67s CPU 0.70s WALL ( 788 calls) General routines calbec : 1.03s CPU 0.98s WALL ( 941 calls) fft : 0.12s CPU 0.14s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 15.18s CPU 15.23s WALL ( 96580 calls) interpolate : 0.06s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 4.99s CPU 4.98s WALL ( 96925 calls) PWSCF : 31.86s CPU 34.51s WALL This run was terminated on: 20:42: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=