Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:47:46 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 57 35 10 3421 1627 246 Max 58 36 11 3432 1652 251 Sum 2065 1261 361 123257 58919 8929 bravais-lattice index = 14 lattice parameter (alat) = 8.8061 a.u. unit-cell volume = 961.9847 (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)= 8.806123 celldm(2)= 1.000000 celldm(3)= 1.626609 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 1.626609 ) 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 0.614776 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 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 Ca 10.00 40.07800 Ca( 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 0.2049252), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2049252), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2049252), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2049252), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2049252), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2049252), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2049252), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.2049252), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.2049252), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.2049252), 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: 123257 G-vectors FFT dimensions: ( 60, 60, 90) Smooth grid: 58919 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 424, 48) NL pseudopotentials 0.42 Mb ( 212, 130) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3425) G-vector shells 0.01 Mb ( 1655) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.24 Mb ( 424, 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 39.99213, renormalised to 40.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 65.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.22E-04, avg # of iterations = 5.9 total cpu time spent up to now is 10.2 secs total energy = -368.54968455 Ry Harris-Foulkes estimate = -368.61872482 Ry estimated scf accuracy < 0.12812253 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-04, avg # of iterations = 4.9 total cpu time spent up to now is 13.2 secs total energy = -368.54725054 Ry Harris-Foulkes estimate = -368.63091251 Ry estimated scf accuracy < 0.18157049 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-04, avg # of iterations = 5.3 total cpu time spent up to now is 16.1 secs total energy = -368.58875151 Ry Harris-Foulkes estimate = -368.59864281 Ry estimated scf accuracy < 0.02563335 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-05, avg # of iterations = 3.9 total cpu time spent up to now is 18.6 secs total energy = -368.59380328 Ry Harris-Foulkes estimate = -368.59382560 Ry estimated scf accuracy < 0.00055050 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 9.1 total cpu time spent up to now is 22.5 secs total energy = -368.59393912 Ry Harris-Foulkes estimate = -368.59394706 Ry estimated scf accuracy < 0.00002120 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-08, avg # of iterations = 4.3 total cpu time spent up to now is 25.2 secs total energy = -368.59394582 Ry Harris-Foulkes estimate = -368.59394578 Ry estimated scf accuracy < 0.00000034 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-10, avg # of iterations = 4.6 total cpu time spent up to now is 28.5 secs total energy = -368.59394614 Ry Harris-Foulkes estimate = -368.59394614 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-11, avg # of iterations = 3.9 total cpu time spent up to now is 31.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7463 PWs) bands (ev): -70.4500 -70.4500 -70.4493 -70.4493 -37.3923 -37.3923 -37.3884 -37.3884 -37.1047 -37.1047 -37.1042 -37.1042 -37.1007 -37.1007 -37.1001 -37.1001 -35.7792 -35.7792 -17.0334 -17.0334 -16.6626 -16.6626 -16.6467 -16.6467 -4.1050 -4.1050 -3.1237 -3.1237 1.4392 1.4392 4.2761 4.2761 4.6086 4.6086 5.0531 5.0531 5.6828 5.6828 5.7744 5.7744 7.0721 7.0721 7.3587 7.3587 7.8674 7.8674 8.0681 8.0692 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 0.2049 ( 7337 PWs) bands (ev): -70.4500 -70.4500 -70.4493 -70.4493 -37.3922 -37.3922 -37.3883 -37.3883 -37.1046 -37.1046 -37.1041 -37.1041 -37.1007 -37.1007 -37.1000 -37.1000 -35.7792 -35.7792 -17.0334 -17.0334 -16.6626 -16.6626 -16.6467 -16.6467 -3.9206 -3.9206 -3.4158 -3.4158 2.1624 2.1624 3.9641 3.9641 4.4649 4.4649 4.7935 4.7935 4.9838 4.9838 5.3433 5.3433 7.1667 7.1667 7.7860 7.7860 7.9614 7.9614 7.9688 7.9688 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 ( 7375 PWs) bands (ev): -70.4500 -70.4500 -70.4493 -70.4493 -37.3920 -37.3920 -37.3887 -37.3887 -37.1046 -37.1046 -37.1041 -37.1041 -37.1008 -37.1008 -37.1001 -37.1001 -35.7790 -35.7790 -17.0350 -17.0350 -16.6631 -16.6631 -16.6499 -16.6499 -3.9349 -3.9349 -3.0462 -3.0462 1.6639 1.6639 3.4484 3.4484 4.0852 4.0852 4.3196 4.3196 5.0300 5.0300 5.3867 5.3867 7.3632 7.3632 7.7568 7.7568 8.4022 8.4022 8.4405 8.4405 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 0.2049 ( 7352 PWs) bands (ev): -70.4500 -70.4500 -70.4493 -70.4493 -37.3920 -37.3920 -37.3886 -37.3886 -37.1046 -37.1046 -37.1040 -37.1040 -37.1007 -37.1007 -37.1000 -37.1000 -35.7790 -35.7790 -17.0350 -17.0350 -16.6631 -16.6631 -16.6499 -16.6499 -3.7644 -3.7644 -3.3030 -3.3030 2.2231 2.2231 3.4920 3.4920 3.7393 3.7393 4.5125 4.5125 4.6360 4.6360 4.8562 4.8562 7.2688 7.2688 7.9295 7.9295 8.4885 8.4885 8.5815 8.5815 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 ( 7356 PWs) bands (ev): -70.4499 -70.4499 -70.4494 -70.4494 -37.3915 -37.3915 -37.3893 -37.3893 -37.1048 -37.1048 -37.1038 -37.1038 -37.1011 -37.1011 -37.1000 -37.1000 -35.7785 -35.7785 -17.0382 -17.0382 -16.6653 -16.6653 -16.6551 -16.6551 -3.5050 -3.5050 -2.9104 -2.9104 2.0826 2.0826 2.2572 2.2572 2.9089 2.9089 3.9891 3.9891 4.3966 4.3966 4.7427 4.7427 6.6845 6.6845 8.0185 8.0185 8.5773 8.5773 8.7453 9.0165 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 0.2049 ( 7364 PWs) bands (ev): -70.4499 -70.4499 -70.4494 -70.4494 -37.3915 -37.3915 -37.3893 -37.3893 -37.1048 -37.1048 -37.1039 -37.1039 -37.1011 -37.1011 -37.1000 -37.1000 -35.7785 -35.7785 -17.0382 -17.0382 -16.6653 -16.6653 -16.6551 -16.6551 -3.3754 -3.3754 -3.0728 -3.0728 1.9038 1.9038 2.2941 2.2941 3.3750 3.3750 4.0477 4.0477 4.3643 4.3643 4.5887 4.5887 6.7193 6.7193 7.7040 7.7040 8.1503 8.1503 9.0076 9.0080 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 ( 7356 PWs) bands (ev): -70.4498 -70.4498 -70.4495 -70.4495 -37.3911 -37.3911 -37.3898 -37.3898 -37.1050 -37.1050 -37.1037 -37.1037 -37.1013 -37.1013 -37.0999 -37.0999 -35.7783 -35.7783 -17.0398 -17.0398 -16.6674 -16.6674 -16.6566 -16.6566 -3.1635 -3.1635 -2.9215 -2.9215 1.5444 1.5444 2.1921 2.1921 3.0770 3.0770 3.7629 3.7629 3.8727 3.8727 4.5017 4.5017 6.4061 6.4061 8.0322 8.0322 8.1890 8.1890 9.4060 9.4062 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 0.2049 ( 7382 PWs) bands (ev): -70.4498 -70.4498 -70.4495 -70.4495 -37.3911 -37.3911 -37.3898 -37.3898 -37.1050 -37.1050 -37.1037 -37.1037 -37.1014 -37.1014 -37.0999 -37.0999 -35.7783 -35.7783 -17.0398 -17.0398 -16.6674 -16.6674 -16.6566 -16.6566 -3.1391 -3.1391 -2.9330 -2.9330 1.4511 1.4511 1.7478 1.7478 3.5644 3.5644 3.9044 3.9044 4.2837 4.2837 4.6086 4.6086 6.6305 6.6305 7.2400 7.2400 7.9242 7.9242 8.3794 8.3794 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 ( 7357 PWs) bands (ev): -70.4499 -70.4499 -70.4494 -70.4494 -37.3917 -37.3917 -37.3891 -37.3891 -37.1048 -37.1048 -37.1038 -37.1038 -37.1011 -37.1011 -37.1000 -37.1000 -35.7786 -35.7786 -17.0373 -17.0373 -16.6642 -16.6642 -16.6544 -16.6544 -3.6324 -3.6324 -2.9355 -2.9355 2.0572 2.0572 2.6797 2.6797 3.0048 3.0048 3.8337 3.8337 4.4066 4.4066 4.8994 4.8994 7.6148 7.6148 7.9693 7.9693 8.3446 8.3446 8.6133 8.6133 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 0.2049 ( 7366 PWs) bands (ev): -70.4499 -70.4499 -70.4494 -70.4494 -37.3917 -37.3917 -37.3891 -37.3891 -37.1048 -37.1048 -37.1038 -37.1038 -37.1011 -37.1011 -37.1000 -37.1000 -35.7786 -35.7786 -17.0373 -17.0373 -16.6642 -16.6642 -16.6544 -16.6544 -3.5000 -3.5000 -3.1134 -3.1134 2.1117 2.1117 2.5690 2.5690 3.4531 3.4531 3.8885 3.8885 4.2631 4.2631 4.7005 4.7005 7.5416 7.5416 7.9233 7.9233 8.1583 8.1583 8.6691 8.6691 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 ( 7370 PWs) bands (ev): -70.4498 -70.4498 -70.4495 -70.4495 -37.3911 -37.3911 -37.3898 -37.3898 -37.1051 -37.1051 -37.1034 -37.1034 -37.1015 -37.1015 -37.0999 -37.0999 -35.7783 -35.7783 -17.0398 -17.0398 -16.6659 -16.6659 -16.6582 -16.6582 -3.2059 -3.2059 -2.8810 -2.8810 1.8460 1.8460 2.2502 2.2502 2.8990 2.8990 3.2689 3.2689 3.8992 3.8992 4.2258 4.2258 7.4857 7.4857 7.9296 7.9296 8.3676 8.3676 8.8094 8.8094 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 0.2049 ( 7368 PWs) bands (ev): -70.4498 -70.4498 -70.4495 -70.4495 -37.3911 -37.3911 -37.3898 -37.3898 -37.1051 -37.1051 -37.1034 -37.1034 -37.1015 -37.1015 -37.0999 -37.0999 -35.7783 -35.7783 -17.0398 -17.0398 -16.6659 -16.6659 -16.6582 -16.6582 -3.1344 -3.1344 -2.9513 -2.9513 1.7181 1.7181 1.9165 1.9165 3.1557 3.1557 3.6399 3.6399 3.9359 3.9359 4.4421 4.4421 7.3237 7.3237 7.7774 7.7774 8.2853 8.2853 8.7416 8.7416 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 ( 7395 PWs) bands (ev): -70.4497 -70.4497 -70.4497 -70.4497 -37.3906 -37.3906 -37.3905 -37.3905 -37.1053 -37.1053 -37.1029 -37.1029 -37.1021 -37.1021 -37.0998 -37.0998 -35.7782 -35.7782 -17.0405 -17.0405 -16.6641 -16.6641 -16.6618 -16.6618 -2.9537 -2.9537 -2.9536 -2.9536 2.0604 2.0604 2.2141 2.2141 2.2745 2.2745 3.5038 3.5038 3.5797 3.5797 3.7513 3.7513 7.3230 7.3230 8.6235 8.6235 8.6662 8.6662 8.8505 8.8505 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 0.2049 ( 7377 PWs) bands (ev): -70.4496 -70.4496 -70.4496 -70.4496 -37.3905 -37.3905 -37.3905 -37.3905 -37.1053 -37.1053 -37.1029 -37.1029 -37.1021 -37.1021 -37.0998 -37.0998 -35.7782 -35.7782 -17.0405 -17.0405 -16.6641 -16.6641 -16.6618 -16.6618 -2.9472 -2.9472 -2.9469 -2.9469 1.8065 1.8065 1.9488 1.9488 2.4872 2.4872 3.1959 3.1959 4.1471 4.1471 4.2237 4.2237 7.7731 7.7731 7.7886 7.7886 8.1458 8.1458 8.9825 8.9825 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 0.1925-0.2049 ( 7352 PWs) bands (ev): -70.4500 -70.4500 -70.4493 -70.4493 -37.3920 -37.3920 -37.3886 -37.3886 -37.1046 -37.1046 -37.1040 -37.1040 -37.1008 -37.1008 -37.1000 -37.1000 -35.7790 -35.7790 -17.0350 -17.0350 -16.6631 -16.6631 -16.6499 -16.6499 -3.7699 -3.7699 -3.2952 -3.2952 2.2073 2.2073 3.3658 3.3658 3.8618 3.8618 4.3683 4.3683 4.6587 4.6587 5.1104 5.1104 7.6330 7.6330 7.9854 7.9854 8.3130 8.3130 8.4028 8.4029 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 0.3849-0.2049 ( 7364 PWs) bands (ev): -70.4499 -70.4499 -70.4494 -70.4494 -37.3915 -37.3915 -37.3893 -37.3893 -37.1049 -37.1049 -37.1039 -37.1039 -37.1011 -37.1011 -37.1000 -37.1000 -35.7785 -35.7785 -17.0382 -17.0382 -16.6653 -16.6653 -16.6551 -16.6551 -3.4103 -3.4103 -3.0269 -3.0269 1.8640 1.8640 2.1579 2.1579 3.4414 3.4414 4.0074 4.0074 4.5157 4.5157 4.8659 4.8659 7.0478 7.0478 7.4371 7.4372 7.6382 7.6382 8.4249 8.4249 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 0.4811-0.2049 ( 7368 PWs) bands (ev): -70.4498 -70.4498 -70.4495 -70.4495 -37.3911 -37.3911 -37.3898 -37.3898 -37.1051 -37.1051 -37.1034 -37.1034 -37.1016 -37.1016 -37.0999 -37.0999 -35.7783 -35.7783 -17.0398 -17.0398 -16.6659 -16.6659 -16.6582 -16.6582 -3.1599 -3.1599 -2.9209 -2.9209 1.6766 1.6766 1.9030 1.9030 3.1799 3.1799 3.6547 3.6547 3.9193 3.9193 4.5624 4.5624 7.2495 7.2495 7.7743 7.7743 8.2836 8.2836 8.5660 8.5660 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 6.0778 ev ! total energy = -368.59394615 Ry Harris-Foulkes estimate = -368.59394615 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -268.50577179 Ry hartree contribution = 135.80261217 Ry xc contribution = -71.89367219 Ry ewald contribution = -163.99711434 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CaxMgSbx2.save init_run : 1.14s CPU 1.48s WALL ( 1 calls) electrons : 26.30s CPU 27.65s WALL ( 1 calls) Called by init_run: wfcinit : 0.63s CPU 0.75s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 21.64s CPU 22.57s WALL ( 9 calls) sum_band : 3.67s CPU 3.70s 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 : 0.93s CPU 0.98s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.09s WALL ( 323 calls) cegterg : 20.60s CPU 20.86s WALL ( 153 calls) Called by sum_band: sum_band:bec : 0.52s CPU 0.52s WALL ( 153 calls) addusdens : 0.94s CPU 0.94s WALL ( 9 calls) Called by *egterg: h_psi : 12.10s CPU 12.26s WALL ( 1023 calls) s_psi : 0.60s CPU 0.66s WALL ( 1023 calls) g_psi : 0.03s CPU 0.04s WALL ( 853 calls) cdiaghg : 5.88s CPU 5.90s WALL ( 989 calls) cegterg:over : 0.76s CPU 0.78s WALL ( 853 calls) cegterg:upda : 0.94s CPU 0.92s WALL ( 853 calls) cegterg:last : 0.16s CPU 0.19s WALL ( 153 calls) cdiaghg:chol : 0.28s CPU 0.35s WALL ( 989 calls) cdiaghg:inve : 0.28s CPU 0.22s WALL ( 989 calls) cdiaghg:para : 0.31s CPU 0.33s WALL ( 1978 calls) Called by h_psi: h_psi:vloc : 10.52s CPU 10.65s WALL ( 1023 calls) h_psi:vnl : 1.51s CPU 1.55s WALL ( 1023 calls) add_vuspsi : 0.75s CPU 0.74s WALL ( 1023 calls) General routines calbec : 0.96s CPU 1.02s WALL ( 1176 calls) fft : 0.14s CPU 0.13s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 11.26s CPU 11.41s WALL ( 105080 calls) interpolate : 0.04s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 3.91s CPU 4.02s WALL ( 105425 calls) PWSCF : 30.50s CPU 34.51s WALL This run was terminated on: 16:48:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=