Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 3:53 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized 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 60 37 10 3832 1817 272 Max 61 38 11 3839 1845 279 Sum 2161 1333 367 138011 65943 9861 bravais-lattice index = 14 lattice parameter (alat) = 9.0140 a.u. unit-cell volume = 1077.0824 (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)= 9.013993 celldm(2)= 1.000000 celldm(3)= 1.698113 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 1.698113 ) 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 0.588889 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Sb 5.00 121.76000 Sb( 1.00) Mg 10.00 24.30500 Mg( 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 0.1962963), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1962963), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1962963), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1962963), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1962963), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1962963), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1962963), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1962963), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1962963), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1962963), 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: 138011 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 65943 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 460, 48) NL pseudopotentials 0.46 Mb ( 230, 131) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3834) G-vector shells 0.01 Mb ( 1722) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.35 Mb ( 460, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.19 Mb ( 131, 2, 48) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 39.97995, renormalised to 40.00000 Starting wfc are 46 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.9 secs per-process dynamical memory: 45.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.84E-04, avg # of iterations = 3.4 total cpu time spent up to now is 10.0 secs total energy = -356.27330951 Ry Harris-Foulkes estimate = -356.36715134 Ry estimated scf accuracy < 0.16094396 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 4.3 total cpu time spent up to now is 13.4 secs total energy = -356.26762541 Ry Harris-Foulkes estimate = -356.38616080 Ry estimated scf accuracy < 0.26594136 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 3.5 total cpu time spent up to now is 16.5 secs total energy = -356.32511077 Ry Harris-Foulkes estimate = -356.33897307 Ry estimated scf accuracy < 0.03596322 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-05, avg # of iterations = 2.9 total cpu time spent up to now is 19.4 secs total energy = -356.33214855 Ry Harris-Foulkes estimate = -356.33225326 Ry estimated scf accuracy < 0.00095904 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 6.6 total cpu time spent up to now is 23.1 secs total energy = -356.33232660 Ry Harris-Foulkes estimate = -356.33234127 Ry estimated scf accuracy < 0.00003601 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-08, avg # of iterations = 3.1 total cpu time spent up to now is 26.2 secs total energy = -356.33233629 Ry Harris-Foulkes estimate = -356.33233607 Ry estimated scf accuracy < 0.00000065 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 3.9 total cpu time spent up to now is 29.7 secs total energy = -356.33233666 Ry Harris-Foulkes estimate = -356.33233663 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-11, avg # of iterations = 2.5 total cpu time spent up to now is 32.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8161 PWs) bands (ev): -70.1333 -70.1333 -70.1328 -70.1328 -37.0750 -37.0750 -37.0719 -37.0719 -36.7879 -36.7879 -36.7862 -36.7862 -36.7846 -36.7846 -36.7830 -36.7830 -21.9818 -21.9818 -8.6327 -8.6327 -6.7235 -6.7235 -6.5377 -6.5377 -3.5300 -3.5300 -2.4887 -2.4887 2.1807 2.1807 4.5283 4.5283 4.8412 4.8412 5.2113 5.2113 5.8647 5.8647 5.8860 5.8860 7.2232 7.2232 7.2454 7.2454 7.8294 7.8296 8.3388 8.3471 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 0.1963 ( 8174 PWs) bands (ev): -70.1333 -70.1333 -70.1328 -70.1328 -37.0750 -37.0750 -37.0719 -37.0719 -36.7879 -36.7879 -36.7862 -36.7862 -36.7847 -36.7847 -36.7830 -36.7830 -21.9818 -21.9818 -8.6334 -8.6334 -6.7294 -6.7294 -6.5377 -6.5377 -3.3208 -3.3208 -2.7713 -2.7713 2.7194 2.7194 4.3280 4.3280 4.7126 4.7126 5.0251 5.0251 5.1947 5.1947 5.5297 5.5297 7.1274 7.1274 7.9783 7.9783 8.1824 8.1824 8.1884 8.1884 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 ( 8213 PWs) bands (ev): -70.1333 -70.1333 -70.1328 -70.1328 -37.0749 -37.0749 -37.0722 -37.0722 -36.7878 -36.7878 -36.7864 -36.7864 -36.7846 -36.7846 -36.7832 -36.7832 -21.9783 -21.9783 -8.6460 -8.6460 -6.7236 -6.7236 -6.5893 -6.5893 -3.3493 -3.3493 -2.4856 -2.4856 2.4138 2.4138 3.8623 3.8623 4.3749 4.3749 4.6300 4.6300 5.1624 5.1624 5.4876 5.4876 7.3722 7.3722 7.7138 7.7138 8.5658 8.5658 8.6517 8.6517 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 0.1963 ( 8229 PWs) bands (ev): -70.1333 -70.1333 -70.1328 -70.1328 -37.0749 -37.0749 -37.0722 -37.0722 -36.7879 -36.7879 -36.7864 -36.7864 -36.7846 -36.7846 -36.7832 -36.7832 -21.9783 -21.9783 -8.6465 -8.6465 -6.7278 -6.7278 -6.5890 -6.5890 -3.1807 -3.1807 -2.7008 -2.7008 2.7488 2.7488 3.8495 3.8495 4.1826 4.1826 4.7372 4.7372 4.9813 4.9813 5.0818 5.0818 7.3208 7.3208 7.9561 7.9561 8.7606 8.7606 8.8553 8.8556 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 ( 8235 PWs) bands (ev): -70.1332 -70.1332 -70.1329 -70.1329 -37.0745 -37.0745 -37.0727 -37.0727 -36.7877 -36.7877 -36.7867 -36.7867 -36.7845 -36.7845 -36.7833 -36.7833 -21.9713 -21.9713 -8.6752 -8.6752 -6.7649 -6.7649 -6.6351 -6.6351 -2.9342 -2.9342 -2.4926 -2.4926 2.5488 2.5488 2.8013 2.8013 3.6973 3.6973 4.4278 4.4278 4.5935 4.5935 4.9173 4.9173 6.7499 6.7499 8.2897 8.2897 9.0568 9.0568 9.1297 9.1300 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 0.1963 ( 8253 PWs) bands (ev): -70.1332 -70.1332 -70.1329 -70.1329 -37.0745 -37.0745 -37.0727 -37.0727 -36.7878 -36.7878 -36.7867 -36.7867 -36.7845 -36.7845 -36.7833 -36.7833 -21.9713 -21.9713 -8.6753 -8.6753 -6.7651 -6.7651 -6.6357 -6.6357 -2.8720 -2.8720 -2.5641 -2.5641 2.5538 2.5538 2.7970 2.7970 3.8490 3.8490 4.2818 4.2818 4.5564 4.5564 5.0396 5.0396 6.8144 6.8144 8.0551 8.0551 8.6220 8.6220 9.1192 9.1192 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 ( 8260 PWs) bands (ev): -70.1331 -70.1331 -70.1330 -70.1330 -37.0741 -37.0741 -37.0731 -37.0731 -36.7877 -36.7877 -36.7867 -36.7867 -36.7845 -36.7845 -36.7834 -36.7834 -21.9679 -21.9679 -8.6910 -8.6910 -6.8042 -6.8042 -6.6322 -6.6322 -2.6021 -2.6021 -2.5877 -2.5877 1.9956 1.9956 2.6879 2.6879 4.0695 4.0695 4.1024 4.1024 4.3904 4.3904 4.6665 4.6665 6.4944 6.4944 8.4091 8.4091 8.7051 8.7051 9.5680 9.5680 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 0.1963 ( 8254 PWs) bands (ev): -70.1331 -70.1331 -70.1330 -70.1330 -37.0741 -37.0741 -37.0731 -37.0731 -36.7877 -36.7877 -36.7867 -36.7867 -36.7845 -36.7845 -36.7834 -36.7834 -21.9678 -21.9678 -8.6909 -8.6909 -6.8033 -6.8033 -6.6326 -6.6326 -2.7916 -2.7916 -2.3791 -2.3791 2.0972 2.0972 2.3689 2.3689 3.8667 3.8667 4.1481 4.1481 4.7166 4.7166 5.1349 5.1349 6.6430 6.6430 7.7300 7.7300 8.2830 8.2830 8.8954 8.8954 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 ( 8265 PWs) bands (ev): -70.1332 -70.1332 -70.1329 -70.1329 -37.0746 -37.0746 -37.0726 -37.0726 -36.7878 -36.7878 -36.7866 -36.7866 -36.7845 -36.7845 -36.7833 -36.7833 -21.9731 -21.9731 -8.6672 -8.6672 -6.7392 -6.7392 -6.6424 -6.6424 -3.0505 -3.0505 -2.4829 -2.4829 2.6784 2.6784 3.1621 3.1621 3.5506 3.5506 4.2521 4.2521 4.5636 4.5636 5.2307 5.2307 7.6179 7.6179 7.8481 7.8481 8.6238 8.6238 9.0099 9.0099 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 0.1963 ( 8232 PWs) bands (ev): -70.1332 -70.1332 -70.1329 -70.1329 -37.0746 -37.0746 -37.0725 -37.0725 -36.7878 -36.7878 -36.7866 -36.7866 -36.7845 -36.7845 -36.7833 -36.7833 -21.9731 -21.9731 -8.6674 -8.6674 -6.7401 -6.7401 -6.6428 -6.6428 -2.9885 -2.9885 -2.5516 -2.5516 2.6288 2.6288 2.9358 2.9358 4.0110 4.0110 4.2987 4.2987 4.6963 4.6963 4.9759 4.9759 7.5501 7.5501 7.9433 7.9433 8.5586 8.5586 8.9633 8.9633 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 ( 8248 PWs) bands (ev): -70.1331 -70.1331 -70.1330 -70.1330 -37.0741 -37.0741 -37.0731 -37.0731 -36.7878 -36.7878 -36.7866 -36.7866 -36.7846 -36.7846 -36.7833 -36.7833 -21.9679 -21.9679 -8.6895 -8.6895 -6.7815 -6.7815 -6.6605 -6.6605 -2.6776 -2.6776 -2.5039 -2.5039 2.2657 2.2657 2.6140 2.6140 3.5227 3.5227 4.0737 4.0737 4.3242 4.3242 4.7188 4.7188 7.4852 7.4852 8.5089 8.5089 8.7810 8.7810 9.1543 9.1543 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 0.1963 ( 8253 PWs) bands (ev): -70.1331 -70.1331 -70.1330 -70.1330 -37.0741 -37.0741 -37.0731 -37.0731 -36.7878 -36.7878 -36.7866 -36.7866 -36.7846 -36.7846 -36.7833 -36.7833 -21.9679 -21.9679 -8.6895 -8.6895 -6.7808 -6.7808 -6.6609 -6.6609 -2.7218 -2.7218 -2.4618 -2.4618 2.3602 2.3602 2.4891 2.4891 3.6740 3.6740 3.9477 3.9477 4.4462 4.4462 4.7173 4.7173 7.3434 7.3434 8.0731 8.0731 8.6873 8.6873 8.9564 8.9564 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 ( 8253 PWs) bands (ev): -70.1331 -70.1331 -70.1331 -70.1331 -37.0737 -37.0737 -37.0736 -37.0736 -36.7879 -36.7879 -36.7864 -36.7864 -36.7848 -36.7848 -36.7833 -36.7833 -21.9661 -21.9661 -8.6958 -8.6958 -6.7740 -6.7740 -6.6917 -6.6917 -2.5370 -2.5370 -2.5028 -2.5028 2.3275 2.3275 2.4715 2.4715 2.8913 2.8913 4.3037 4.3037 4.3801 4.3801 4.4506 4.4506 8.3578 8.3578 8.7123 8.7123 8.7425 8.7426 8.9374 8.9375 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 0.1963 ( 8271 PWs) bands (ev): -70.1331 -70.1331 -70.1331 -70.1331 -37.0737 -37.0737 -37.0736 -37.0736 -36.7879 -36.7879 -36.7864 -36.7864 -36.7848 -36.7848 -36.7833 -36.7833 -21.9661 -21.9661 -8.6958 -8.6958 -6.7731 -6.7731 -6.6918 -6.6918 -2.5437 -2.5437 -2.5130 -2.5130 2.3961 2.3961 2.5095 2.5095 3.1340 3.1340 3.9477 3.9477 4.3645 4.3645 4.4109 4.4109 7.8970 7.8970 7.8971 7.8971 8.9616 8.9616 9.5034 9.5034 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 0.1925-0.1963 ( 8229 PWs) bands (ev): -70.1333 -70.1333 -70.1328 -70.1328 -37.0749 -37.0749 -37.0722 -37.0722 -36.7879 -36.7879 -36.7864 -36.7864 -36.7846 -36.7846 -36.7832 -36.7832 -21.9783 -21.9783 -8.6465 -8.6465 -6.7277 -6.7277 -6.5890 -6.5890 -3.2017 -3.2017 -2.6722 -2.6722 2.6857 2.6857 3.6788 3.6788 4.3589 4.3589 4.6324 4.6324 4.9629 4.9629 5.4603 5.4603 7.6433 7.6433 8.1259 8.1259 8.2602 8.2602 8.6523 8.6523 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 0.3849-0.1963 ( 8253 PWs) bands (ev): -70.1332 -70.1332 -70.1329 -70.1329 -37.0745 -37.0745 -37.0727 -37.0727 -36.7878 -36.7878 -36.7866 -36.7866 -36.7845 -36.7845 -36.7833 -36.7833 -21.9713 -21.9713 -8.6752 -8.6752 -6.7646 -6.7646 -6.6359 -6.6359 -2.9705 -2.9705 -2.4340 -2.4340 2.4190 2.4190 2.5100 2.5100 4.0579 4.0579 4.2906 4.2906 4.9409 4.9409 5.3448 5.3448 6.9578 6.9578 7.7897 7.7897 8.0765 8.0765 8.6317 8.6317 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 0.4811-0.1963 ( 8253 PWs) bands (ev): -70.1331 -70.1331 -70.1330 -70.1330 -37.0741 -37.0741 -37.0731 -37.0731 -36.7878 -36.7878 -36.7866 -36.7866 -36.7846 -36.7846 -36.7834 -36.7834 -21.9679 -21.9679 -8.6895 -8.6895 -6.7806 -6.7806 -6.6610 -6.6610 -2.7736 -2.7736 -2.3973 -2.3973 2.2669 2.2669 2.4429 2.4429 3.6639 3.6639 4.1497 4.1497 4.3569 4.3569 4.9005 4.9005 7.2166 7.2166 8.1004 8.1004 8.5270 8.5270 9.0382 9.0382 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 6.1682 ev ! total energy = -356.33233667 Ry Harris-Foulkes estimate = -356.33233666 Ry estimated scf accuracy < 8.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -248.46804399 Ry hartree contribution = 127.92087140 Ry xc contribution = -80.07488955 Ry ewald contribution = -155.71027452 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file BaxMgSbx2.save init_run : 1.24s CPU 1.38s WALL ( 1 calls) electrons : 27.20s CPU 29.65s WALL ( 1 calls) Called by init_run: wfcinit : 0.68s CPU 0.72s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 21.98s CPU 22.25s WALL ( 9 calls) sum_band : 4.16s CPU 4.73s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.06s WALL ( 9 calls) newd : 1.02s CPU 1.63s WALL ( 9 calls) mix_rho : 0.05s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.09s WALL ( 323 calls) cegterg : 20.80s CPU 21.03s WALL ( 153 calls) Called by sum_band: sum_band:bec : 0.53s CPU 0.53s WALL ( 153 calls) addusdens : 0.70s CPU 1.25s WALL ( 9 calls) Called by *egterg: h_psi : 14.84s CPU 14.94s WALL ( 780 calls) s_psi : 0.62s CPU 0.67s WALL ( 780 calls) g_psi : 0.04s CPU 0.04s WALL ( 610 calls) cdiaghg : 3.85s CPU 3.90s WALL ( 746 calls) cegterg:over : 0.65s CPU 0.65s WALL ( 610 calls) cegterg:upda : 0.66s CPU 0.69s WALL ( 610 calls) cegterg:last : 0.19s CPU 0.18s WALL ( 153 calls) cdiaghg:chol : 0.22s CPU 0.23s WALL ( 746 calls) cdiaghg:inve : 0.13s CPU 0.14s WALL ( 746 calls) cdiaghg:para : 0.19s CPU 0.22s WALL ( 1492 calls) Called by h_psi: h_psi:vloc : 13.26s CPU 13.42s WALL ( 780 calls) h_psi:vnl : 1.48s CPU 1.46s WALL ( 780 calls) add_vuspsi : 0.70s CPU 0.70s WALL ( 780 calls) General routines calbec : 1.01s CPU 0.99s WALL ( 933 calls) fft : 0.16s CPU 0.17s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 14.72s CPU 14.82s WALL ( 95788 calls) interpolate : 0.06s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 4.97s CPU 4.99s WALL ( 96133 calls) PWSCF : 31.76s CPU 35.21s WALL This run was terminated on: 14: 4:28 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=