Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:42:40 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 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 53 32 9 3223 1538 228 Max 54 33 11 3231 1551 235 Sum 1915 1159 337 116173 55541 8355 bravais-lattice index = 14 lattice parameter (alat) = 8.4660 a.u. unit-cell volume = 906.9326 (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)= 8.465972 celldm(2)= 1.000000 celldm(3)= 1.725893 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 1.725893 ) 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 0.579410 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 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) As 5.00 74.92160 As( 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 0.1931367), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1931367), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1931367), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1931367), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1931367), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1931367), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1931367), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1931367), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1931367), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1931367), 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: 116173 G-vectors FFT dimensions: ( 54, 54, 96) Smooth grid: 55541 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 404, 48) NL pseudopotentials 0.28 Mb ( 202, 91) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3225) G-vector shells 0.01 Mb ( 1519) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.18 Mb ( 404, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.13 Mb ( 91, 2, 48) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 39.98066, renormalised to 40.00000 Starting wfc are 46 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.9 secs per-process dynamical memory: 40.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.08E-04, avg # of iterations = 1.8 total cpu time spent up to now is 6.8 secs total energy = -357.40488644 Ry Harris-Foulkes estimate = -357.55572330 Ry estimated scf accuracy < 0.24858275 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-04, avg # of iterations = 3.6 total cpu time spent up to now is 9.0 secs total energy = -357.43117745 Ry Harris-Foulkes estimate = -357.53749120 Ry estimated scf accuracy < 0.20642152 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-04, avg # of iterations = 2.9 total cpu time spent up to now is 10.9 secs total energy = -357.47554714 Ry Harris-Foulkes estimate = -357.50307019 Ry estimated scf accuracy < 0.07124333 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 2.4 total cpu time spent up to now is 12.8 secs total energy = -357.48925006 Ry Harris-Foulkes estimate = -357.48948405 Ry estimated scf accuracy < 0.00161941 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-06, avg # of iterations = 5.0 total cpu time spent up to now is 15.2 secs total energy = -357.48947044 Ry Harris-Foulkes estimate = -357.48948752 Ry estimated scf accuracy < 0.00004688 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 2.9 total cpu time spent up to now is 17.2 secs total energy = -357.48948310 Ry Harris-Foulkes estimate = -357.48948289 Ry estimated scf accuracy < 0.00000048 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.8 total cpu time spent up to now is 19.6 secs total energy = -357.48948342 Ry Harris-Foulkes estimate = -357.48948339 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-11, avg # of iterations = 2.5 total cpu time spent up to now is 21.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6989 PWs) bands (ev): -69.2122 -69.2122 -69.2109 -69.2109 -36.1558 -36.1558 -36.1497 -36.1497 -35.8706 -35.8706 -35.8653 -35.8653 -35.8641 -35.8641 -35.8591 -35.8591 -21.1498 -21.1498 -7.8047 -7.8047 -5.9993 -5.9993 -5.6501 -5.6501 -4.0711 -4.0711 -2.9650 -2.9650 2.6513 2.6513 5.1074 5.1074 5.2440 5.2440 5.8422 5.8422 6.1307 6.1307 6.1551 6.1551 7.5052 7.5052 8.2748 8.2748 8.5416 8.5416 9.3272 9.3383 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 0.1931 ( 6930 PWs) bands (ev): -69.2121 -69.2121 -69.2108 -69.2108 -36.1557 -36.1557 -36.1497 -36.1497 -35.8705 -35.8705 -35.8652 -35.8652 -35.8641 -35.8641 -35.8591 -35.8591 -21.1497 -21.1497 -7.8077 -7.8077 -6.0223 -6.0223 -5.6501 -5.6501 -3.8073 -3.8073 -3.2616 -3.2616 3.1313 3.1313 4.7875 4.7875 5.2727 5.2727 5.4129 5.4129 5.7015 5.7015 5.8653 5.8653 8.0348 8.0348 8.6198 8.6198 9.1402 9.1457 9.1457 9.2681 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 ( 6948 PWs) bands (ev): -69.2121 -69.2121 -69.2109 -69.2109 -36.1554 -36.1554 -36.1501 -36.1501 -35.8704 -35.8704 -35.8661 -35.8661 -35.8633 -35.8633 -35.8593 -35.8593 -21.1420 -21.1420 -7.8257 -7.8257 -5.9997 -5.9997 -5.7501 -5.7501 -3.8665 -3.8665 -3.0075 -3.0075 2.9042 2.9042 4.4368 4.4368 4.8497 4.8497 5.1071 5.1071 5.6321 5.6321 5.8114 5.8114 8.0926 8.0926 8.3466 8.3466 9.4347 9.4347 9.6099 9.6099 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 0.1931 ( 6965 PWs) bands (ev): -69.2121 -69.2121 -69.2109 -69.2109 -36.1554 -36.1554 -36.1501 -36.1501 -35.8704 -35.8704 -35.8661 -35.8661 -35.8633 -35.8633 -35.8593 -35.8593 -21.1420 -21.1420 -7.8275 -7.8275 -6.0158 -6.0158 -5.7480 -5.7480 -3.6519 -3.6519 -3.2390 -3.2390 3.1630 3.1630 4.3614 4.3614 4.7199 4.7199 5.2546 5.2546 5.4281 5.4281 5.4948 5.4948 8.1310 8.1310 8.6845 8.6845 9.5408 9.5408 9.7227 9.7227 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 ( 6930 PWs) bands (ev): -69.2119 -69.2119 -69.2111 -69.2111 -36.1546 -36.1546 -36.1511 -36.1511 -35.8699 -35.8699 -35.8672 -35.8672 -35.8624 -35.8624 -35.8598 -35.8598 -21.1266 -21.1266 -7.8778 -7.8778 -6.0620 -6.0620 -5.8185 -5.8185 -3.4697 -3.4697 -3.0951 -3.0951 2.9806 2.9806 3.3665 3.3665 4.3089 4.3089 4.9477 4.9477 5.0915 5.0915 5.3130 5.3130 7.4247 7.4247 9.1114 9.1114 10.1142 10.1143 10.2188 10.2190 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 0.1931 ( 6934 PWs) bands (ev): -69.2119 -69.2119 -69.2111 -69.2111 -36.1546 -36.1546 -36.1511 -36.1511 -35.8699 -35.8699 -35.8672 -35.8672 -35.8624 -35.8624 -35.8597 -35.8597 -21.1266 -21.1266 -7.8780 -7.8780 -6.0628 -6.0628 -5.8210 -5.8210 -3.4024 -3.4024 -3.1634 -3.1634 3.0081 3.0081 3.3753 3.3753 4.3662 4.3662 4.7812 4.7812 5.0163 5.0163 5.5136 5.5136 7.4897 7.4897 8.8852 8.8852 9.7926 9.7926 10.1461 10.1461 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 ( 6936 PWs) bands (ev): -69.2117 -69.2117 -69.2113 -69.2113 -36.1539 -36.1539 -36.1519 -36.1519 -35.8697 -35.8697 -35.8676 -35.8676 -35.8621 -35.8621 -35.8600 -35.8600 -21.1188 -21.1188 -7.9086 -7.9086 -6.1188 -6.1188 -5.8013 -5.8013 -3.2833 -3.2833 -3.1192 -3.1192 2.4603 2.4603 3.2447 3.2447 4.5975 4.5975 4.7347 4.7347 4.8914 4.8914 5.1039 5.1039 7.1206 7.1206 9.4569 9.4569 9.6484 9.6484 10.5234 10.5235 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 0.1931 ( 6940 PWs) bands (ev): -69.2117 -69.2117 -69.2113 -69.2113 -36.1539 -36.1539 -36.1519 -36.1519 -35.8697 -35.8697 -35.8676 -35.8676 -35.8621 -35.8621 -35.8600 -35.8600 -21.1188 -21.1188 -7.9082 -7.9082 -6.1155 -6.1155 -5.8022 -5.8022 -3.4355 -3.4355 -2.9552 -2.9552 2.6120 2.6120 2.9249 2.9249 4.3856 4.3856 4.5804 4.5804 5.3053 5.3053 5.5703 5.5703 7.2816 7.2816 8.5584 8.5584 9.3571 9.3571 10.0812 10.0812 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 ( 6931 PWs) bands (ev): -69.2119 -69.2119 -69.2111 -69.2111 -36.1548 -36.1548 -36.1508 -36.1508 -35.8701 -35.8701 -35.8669 -35.8669 -35.8626 -35.8626 -35.8596 -35.8596 -21.1304 -21.1304 -7.8623 -7.8623 -6.0219 -6.0219 -5.8389 -5.8389 -3.5659 -3.5659 -3.0718 -3.0718 3.1314 3.1314 3.7739 3.7739 4.0549 4.0549 4.7849 4.7849 5.0068 5.0068 5.6820 5.6820 8.3890 8.3890 8.5012 8.5012 9.4079 9.4079 10.0980 10.0980 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 0.1931 ( 6938 PWs) bands (ev): -69.2119 -69.2119 -69.2111 -69.2111 -36.1548 -36.1548 -36.1508 -36.1508 -35.8701 -35.8701 -35.8669 -35.8669 -35.8626 -35.8626 -35.8596 -35.8596 -21.1304 -21.1304 -7.8628 -7.8628 -6.0249 -6.0249 -5.8408 -5.8408 -3.5008 -3.5008 -3.1310 -3.1310 3.0546 3.0546 3.4775 3.4775 4.5839 4.5839 4.7959 4.7959 5.2334 5.2334 5.3872 5.3872 8.2567 8.2567 8.7256 8.7256 9.6416 9.6416 9.8074 9.8075 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 ( 6935 PWs) bands (ev): -69.2117 -69.2117 -69.2113 -69.2113 -36.1539 -36.1539 -36.1519 -36.1519 -35.8698 -35.8698 -35.8674 -35.8674 -35.8622 -35.8622 -35.8599 -35.8599 -21.1188 -21.1188 -7.9033 -7.9033 -6.0863 -6.0863 -5.8555 -5.8555 -3.2609 -3.2609 -3.1233 -3.1233 2.7360 2.7360 3.1518 3.1518 4.0659 4.0659 4.6684 4.6684 4.8359 4.8359 5.2196 5.2196 8.1081 8.1081 9.3894 9.3894 9.8069 9.8069 10.0925 10.0925 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 0.1931 ( 6931 PWs) bands (ev): -69.2117 -69.2117 -69.2113 -69.2113 -36.1539 -36.1539 -36.1519 -36.1519 -35.8698 -35.8698 -35.8674 -35.8674 -35.8622 -35.8622 -35.8599 -35.8599 -21.1188 -21.1188 -7.9031 -7.9031 -6.0838 -6.0838 -5.8568 -5.8568 -3.3283 -3.3283 -3.0605 -3.0605 2.8603 2.8603 3.0906 3.0906 4.2375 4.2375 4.3769 4.3769 4.9445 4.9445 5.2046 5.2046 7.9958 7.9958 8.9790 8.9790 9.6958 9.6958 9.9607 9.9607 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 ( 6876 PWs) bands (ev): -69.2115 -69.2115 -69.2115 -69.2115 -36.1529 -36.1529 -36.1528 -36.1528 -35.8698 -35.8698 -35.8673 -35.8673 -35.8622 -35.8622 -35.8599 -35.8599 -21.1149 -21.1149 -7.9130 -7.9130 -6.0818 -6.0818 -5.9002 -5.9002 -3.1675 -3.1675 -3.1089 -3.1089 2.8973 2.8973 2.9538 2.9538 3.3575 3.3575 4.9059 4.9059 4.9641 4.9641 4.9837 4.9837 9.3841 9.3841 9.4438 9.4438 9.4758 9.4758 9.8431 9.8431 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 0.1931 ( 6912 PWs) bands (ev): -69.2115 -69.2115 -69.2115 -69.2115 -36.1529 -36.1529 -36.1528 -36.1528 -35.8698 -35.8698 -35.8673 -35.8673 -35.8623 -35.8623 -35.8599 -35.8599 -21.1149 -21.1149 -7.9127 -7.9127 -6.0793 -6.0793 -5.9001 -5.9001 -3.1758 -3.1758 -3.1213 -3.1213 3.0258 3.0258 3.0473 3.0473 3.6376 3.6376 4.4857 4.4857 4.8382 4.8382 4.8468 4.8468 8.7229 8.7229 8.7409 8.7409 9.8986 9.8986 10.5747 10.5748 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 0.1925-0.1931 ( 6965 PWs) bands (ev): -69.2121 -69.2121 -69.2109 -69.2109 -36.1555 -36.1555 -36.1501 -36.1501 -35.8704 -35.8704 -35.8661 -35.8661 -35.8633 -35.8633 -35.8593 -35.8593 -21.1420 -21.1420 -7.8275 -7.8275 -6.0148 -6.0148 -5.7483 -5.7483 -3.6860 -3.6860 -3.1981 -3.1981 3.0875 3.0875 4.1673 4.1673 4.9586 4.9586 5.0748 5.0748 5.4791 5.4791 5.8586 5.8586 8.4266 8.4266 8.7163 8.7163 9.1757 9.1758 9.4793 9.4797 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 0.3849-0.1931 ( 6934 PWs) bands (ev): -69.2119 -69.2119 -69.2111 -69.2111 -36.1546 -36.1546 -36.1511 -36.1511 -35.8699 -35.8699 -35.8672 -35.8672 -35.8624 -35.8624 -35.8598 -35.8598 -21.1266 -21.1266 -7.8779 -7.8779 -6.0601 -6.0601 -5.8218 -5.8218 -3.5384 -3.5384 -3.0011 -3.0011 2.8822 2.8822 3.0076 3.0076 4.6562 4.6562 4.7454 4.7454 5.5297 5.5297 5.7410 5.7410 7.6266 7.6266 8.6471 8.6471 9.1060 9.1060 9.6085 9.6085 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 0.4811-0.1931 ( 6931 PWs) bands (ev): -69.2117 -69.2117 -69.2113 -69.2113 -36.1539 -36.1539 -36.1519 -36.1519 -35.8698 -35.8698 -35.8674 -35.8674 -35.8622 -35.8622 -35.8599 -35.8599 -21.1188 -21.1188 -7.9030 -7.9030 -6.0830 -6.0830 -5.8570 -5.8570 -3.3862 -3.3862 -2.9927 -2.9927 2.8138 2.8138 2.9661 2.9661 4.2008 4.2008 4.6232 4.6232 4.8896 4.8896 5.3754 5.3754 7.9147 7.9147 8.8737 8.8737 9.7295 9.7295 10.0502 10.0503 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 6.5475 ev ! total energy = -357.48948343 Ry Harris-Foulkes estimate = -357.48948343 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -239.11222710 Ry hartree contribution = 124.53489648 Ry xc contribution = -78.63945331 Ry ewald contribution = -164.27269951 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file BaxMgAsx2.save init_run : 0.84s CPU 0.95s WALL ( 1 calls) electrons : 18.31s CPU 18.68s WALL ( 1 calls) Called by init_run: wfcinit : 0.49s CPU 0.52s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 14.98s CPU 15.26s WALL ( 9 calls) sum_band : 2.75s CPU 2.80s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.05s WALL ( 9 calls) newd : 0.52s CPU 0.55s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 323 calls) cegterg : 14.42s CPU 14.65s WALL ( 153 calls) Called by sum_band: sum_band:bec : 0.22s CPU 0.22s WALL ( 153 calls) addusdens : 0.50s CPU 0.52s WALL ( 9 calls) Called by *egterg: h_psi : 9.75s CPU 9.93s WALL ( 680 calls) s_psi : 0.30s CPU 0.32s WALL ( 680 calls) g_psi : 0.04s CPU 0.03s WALL ( 510 calls) cdiaghg : 3.11s CPU 3.18s WALL ( 646 calls) cegterg:over : 0.45s CPU 0.47s WALL ( 510 calls) cegterg:upda : 0.47s CPU 0.47s WALL ( 510 calls) cegterg:last : 0.14s CPU 0.16s WALL ( 153 calls) cdiaghg:chol : 0.18s CPU 0.19s WALL ( 646 calls) cdiaghg:inve : 0.09s CPU 0.11s WALL ( 646 calls) cdiaghg:para : 0.20s CPU 0.17s WALL ( 1292 calls) Called by h_psi: h_psi:vloc : 8.85s CPU 9.04s WALL ( 680 calls) h_psi:vnl : 0.85s CPU 0.84s WALL ( 680 calls) add_vuspsi : 0.39s CPU 0.37s WALL ( 680 calls) General routines calbec : 0.61s CPU 0.61s WALL ( 833 calls) fft : 0.11s CPU 0.11s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 9.84s CPU 10.00s WALL ( 92912 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 3.39s CPU 3.49s WALL ( 93257 calls) PWSCF : 21.79s CPU 23.30s WALL This run was terminated on: 19:43: 4 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=