Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 3:57 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 50 30 8 3007 1421 214 Max 52 31 9 3012 1445 223 Sum 1813 1111 313 108377 51701 7897 bravais-lattice index = 14 lattice parameter (alat) = 8.2524 a.u. unit-cell volume = 844.8172 (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)= 8.252433 celldm(2)= 1.000000 celldm(3)= 1.735745 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 1.735745 ) 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 0.576121 ) 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 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Ba 10.00 137.32700 Ba( 1.00) Mg 10.00 24.30500 Mg( 1.00) P 5.00 30.97380 P( 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 0.1920405), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1920405), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1920405), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1920405), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1920405), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1920405), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1920405), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1920405), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1920405), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1920405), 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: 108377 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 51701 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 362, 48) NL pseudopotentials 0.36 Mb ( 181, 131) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3012) G-vector shells 0.01 Mb ( 1412) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.06 Mb ( 362, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.19 Mb ( 131, 2, 48) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 39.98080, renormalised to 40.00000 Starting wfc are 46 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.5 secs per-process dynamical memory: 63.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.08E-04, avg # of iterations = 1.2 total cpu time spent up to now is 7.7 secs total energy = -344.54827141 Ry Harris-Foulkes estimate = -344.75611390 Ry estimated scf accuracy < 0.32979086 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-04, avg # of iterations = 3.5 total cpu time spent up to now is 10.0 secs total energy = -344.61448144 Ry Harris-Foulkes estimate = -344.71926350 Ry estimated scf accuracy < 0.20141598 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-04, avg # of iterations = 2.8 total cpu time spent up to now is 12.1 secs total energy = -344.65462083 Ry Harris-Foulkes estimate = -344.67404291 Ry estimated scf accuracy < 0.04660203 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 3.2 total cpu time spent up to now is 14.2 secs total energy = -344.66480077 Ry Harris-Foulkes estimate = -344.66531209 Ry estimated scf accuracy < 0.00272007 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-06, avg # of iterations = 4.3 total cpu time spent up to now is 16.6 secs total energy = -344.66514663 Ry Harris-Foulkes estimate = -344.66517087 Ry estimated scf accuracy < 0.00007108 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-07, avg # of iterations = 3.8 total cpu time spent up to now is 18.9 secs total energy = -344.66517064 Ry Harris-Foulkes estimate = -344.66517072 Ry estimated scf accuracy < 0.00000135 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-09, avg # of iterations = 4.1 total cpu time spent up to now is 21.5 secs total energy = -344.66517141 Ry Harris-Foulkes estimate = -344.66517139 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 3.2 total cpu time spent up to now is 23.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6449 PWs) bands (ev): -68.7478 -68.7478 -68.7460 -68.7460 -35.6925 -35.6925 -35.6845 -35.6845 -35.4086 -35.4086 -35.4007 -35.4007 -35.4002 -35.4002 -35.3927 -35.3927 -20.7742 -20.7742 -7.4154 -7.4154 -5.6091 -5.6091 -5.2384 -5.2384 -3.3789 -3.3789 -2.0975 -2.0975 2.9340 2.9340 5.3406 5.3406 5.3644 5.3644 6.1052 6.1052 6.1883 6.1883 6.1984 6.1984 8.1041 8.1041 8.8631 8.8631 8.9122 8.9123 9.6469 9.6611 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 0.1920 ( 6449 PWs) bands (ev): -68.7478 -68.7478 -68.7460 -68.7460 -35.6926 -35.6926 -35.6845 -35.6845 -35.4087 -35.4087 -35.4007 -35.4007 -35.4001 -35.4001 -35.3926 -35.3926 -20.7742 -20.7742 -7.4188 -7.4188 -5.6317 -5.6317 -5.2383 -5.2383 -3.0855 -3.0855 -2.4484 -2.4484 3.4586 3.4586 5.0534 5.0534 5.4983 5.4983 5.5241 5.5241 5.8985 5.8985 5.9366 5.9366 8.4682 8.4682 9.2231 9.2232 9.4512 9.4694 9.4703 9.6094 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 ( 6453 PWs) bands (ev): -68.7477 -68.7477 -68.7461 -68.7461 -35.6921 -35.6921 -35.6851 -35.6851 -35.4084 -35.4084 -35.4024 -35.4024 -35.3986 -35.3986 -35.3930 -35.3930 -20.7638 -20.7638 -7.4418 -7.4418 -5.6172 -5.6172 -5.3517 -5.3517 -3.1547 -3.1547 -2.1388 -2.1388 3.2077 3.2077 4.6736 4.6736 5.0996 5.0996 5.2818 5.2818 5.8276 5.8276 5.9028 5.9028 8.3934 8.3934 8.7788 8.7788 9.8452 9.8452 9.9550 9.9550 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 0.1920 ( 6447 PWs) bands (ev): -68.7477 -68.7477 -68.7461 -68.7461 -35.6921 -35.6921 -35.6850 -35.6850 -35.4084 -35.4084 -35.4023 -35.4023 -35.3986 -35.3986 -35.3930 -35.3930 -20.7637 -20.7637 -7.4439 -7.4439 -5.6331 -5.6331 -5.3501 -5.3501 -2.9193 -2.9193 -2.4049 -2.4049 3.4912 3.4912 4.6282 4.6282 4.9437 4.9437 5.4394 5.4394 5.5791 5.5791 5.6585 5.6585 8.4318 8.4318 9.0200 9.0200 9.9655 9.9655 10.0654 10.0654 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 ( 6470 PWs) bands (ev): -68.7474 -68.7474 -68.7463 -68.7463 -35.6911 -35.6911 -35.6864 -35.6864 -35.4078 -35.4078 -35.4040 -35.4040 -35.3973 -35.3973 -35.3936 -35.3936 -20.7427 -20.7427 -7.5090 -7.5090 -5.7020 -5.7020 -5.4323 -5.4323 -2.6966 -2.6966 -2.2323 -2.2323 3.2485 3.2485 3.6465 3.6465 4.5710 4.5710 5.1352 5.1352 5.2969 5.2969 5.4617 5.4617 7.6486 7.6486 9.5732 9.5732 10.4633 10.4634 10.6301 10.6301 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 0.1920 ( 6458 PWs) bands (ev): -68.7474 -68.7474 -68.7463 -68.7463 -35.6911 -35.6911 -35.6864 -35.6864 -35.4078 -35.4078 -35.4039 -35.4039 -35.3973 -35.3973 -35.3936 -35.3936 -20.7427 -20.7427 -7.5093 -7.5093 -5.7029 -5.7029 -5.4352 -5.4352 -2.6212 -2.6212 -2.3099 -2.3099 3.3244 3.3244 3.6323 3.6323 4.5772 4.5772 4.9599 4.9599 5.2204 5.2204 5.6829 5.6829 7.7255 7.7255 9.2734 9.2734 10.2014 10.2014 10.6418 10.6418 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 ( 6476 PWs) bands (ev): -68.7472 -68.7472 -68.7466 -68.7466 -35.6902 -35.6902 -35.6875 -35.6875 -35.4074 -35.4074 -35.4046 -35.4046 -35.3968 -35.3968 -35.3940 -35.3940 -20.7322 -20.7322 -7.5493 -7.5493 -5.7696 -5.7696 -5.4180 -5.4180 -2.4305 -2.4305 -2.2968 -2.2968 2.6706 2.6706 3.5477 3.5477 4.7983 4.7983 5.0131 5.0131 5.0824 5.0824 5.2758 5.2758 7.3267 7.3267 9.8159 9.8159 10.0879 10.0879 10.9190 10.9190 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 0.1920 ( 6468 PWs) bands (ev): -68.7472 -68.7472 -68.7466 -68.7466 -35.6902 -35.6902 -35.6875 -35.6875 -35.4074 -35.4074 -35.4046 -35.4046 -35.3968 -35.3968 -35.3940 -35.3940 -20.7322 -20.7322 -7.5489 -7.5489 -5.7667 -5.7667 -5.4192 -5.4192 -2.6224 -2.6224 -2.0858 -2.0858 2.8628 2.8628 3.1841 3.1841 4.5976 4.5976 4.7534 4.7534 5.5503 5.5503 5.7172 5.7172 7.4941 7.4941 8.9137 8.9137 9.8907 9.8907 10.5397 10.5398 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 ( 6462 PWs) bands (ev): -68.7475 -68.7475 -68.7463 -68.7463 -35.6914 -35.6914 -35.6860 -35.6860 -35.4080 -35.4080 -35.4035 -35.4035 -35.3976 -35.3976 -35.3934 -35.3934 -20.7480 -20.7480 -7.4887 -7.4887 -5.6537 -5.6537 -5.4543 -5.4543 -2.8144 -2.8144 -2.2026 -2.2026 3.4565 3.4565 4.0215 4.0215 4.2900 4.2900 4.9897 4.9897 5.1791 5.1791 5.8468 5.8468 8.6930 8.6930 8.7186 8.7186 9.8831 9.8831 10.4579 10.4579 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 0.1920 ( 6454 PWs) bands (ev): -68.7475 -68.7475 -68.7463 -68.7463 -35.6914 -35.6914 -35.6860 -35.6860 -35.4080 -35.4080 -35.4035 -35.4035 -35.3976 -35.3976 -35.3935 -35.3935 -20.7480 -20.7480 -7.4893 -7.4893 -5.6569 -5.6569 -5.4567 -5.4567 -2.7396 -2.7396 -2.2705 -2.2705 3.3667 3.3667 3.7224 3.7224 4.8064 4.8064 4.9883 4.9883 5.4548 5.4548 5.5446 5.5446 8.5315 8.5315 8.9584 8.9584 10.0865 10.0865 10.2204 10.2204 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 ( 6476 PWs) bands (ev): -68.7472 -68.7472 -68.7466 -68.7466 -35.6902 -35.6902 -35.6875 -35.6875 -35.4076 -35.4076 -35.4044 -35.4044 -35.3970 -35.3970 -35.3939 -35.3939 -20.7322 -20.7322 -7.5418 -7.5418 -5.7358 -5.7358 -5.4779 -5.4779 -2.4359 -2.4359 -2.2701 -2.2701 2.9686 2.9686 3.4208 3.4208 4.2728 4.2728 4.9176 4.9176 5.0496 5.0496 5.4248 5.4248 8.2932 8.2932 9.7803 9.7803 10.1106 10.1106 10.5135 10.5135 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 0.1920 ( 6476 PWs) bands (ev): -68.7472 -68.7472 -68.7466 -68.7466 -35.6902 -35.6902 -35.6875 -35.6875 -35.4076 -35.4076 -35.4044 -35.4044 -35.3970 -35.3970 -35.3940 -35.3940 -20.7322 -20.7322 -7.5415 -7.5415 -5.7335 -5.7335 -5.4795 -5.4795 -2.5115 -2.5115 -2.1999 -2.1999 3.1435 3.1435 3.3472 3.3472 4.4576 4.4576 4.5624 4.5624 5.1326 5.1326 5.4127 5.4127 8.2186 8.2186 9.3492 9.3492 10.0711 10.0711 10.3618 10.3618 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 ( 6474 PWs) bands (ev): -68.7469 -68.7469 -68.7469 -68.7469 -35.6889 -35.6889 -35.6888 -35.6888 -35.4076 -35.4076 -35.4044 -35.4044 -35.3970 -35.3970 -35.3940 -35.3940 -20.7269 -20.7269 -7.5537 -7.5537 -5.7380 -5.7380 -5.5272 -5.5272 -2.3122 -2.3122 -2.2579 -2.2579 3.1602 3.1602 3.1652 3.1652 3.5487 3.5487 5.0992 5.0992 5.2234 5.2234 5.2437 5.2437 9.6666 9.6666 9.6720 9.6720 9.7043 9.7043 10.2894 10.2910 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 0.1920 ( 6489 PWs) bands (ev): -68.7469 -68.7469 -68.7469 -68.7469 -35.6889 -35.6889 -35.6888 -35.6888 -35.4076 -35.4076 -35.4044 -35.4044 -35.3970 -35.3970 -35.3941 -35.3941 -20.7269 -20.7269 -7.5534 -7.5534 -5.7355 -5.7355 -5.5274 -5.5274 -2.3243 -2.3243 -2.2749 -2.2749 3.2921 3.2921 3.3289 3.3289 3.8392 3.8392 4.6988 4.6988 5.0186 5.0186 5.0491 5.0491 9.0458 9.0458 9.0760 9.0760 10.1689 10.1689 10.9568 10.9569 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 0.1925-0.1920 ( 6447 PWs) bands (ev): -68.7477 -68.7477 -68.7461 -68.7461 -35.6921 -35.6921 -35.6850 -35.6850 -35.4084 -35.4084 -35.4023 -35.4023 -35.3986 -35.3986 -35.3929 -35.3929 -20.7637 -20.7637 -7.4439 -7.4439 -5.6323 -5.6323 -5.3503 -5.3503 -2.9531 -2.9531 -2.3612 -2.3612 3.4070 3.4070 4.4112 4.4112 5.2115 5.2115 5.2258 5.2258 5.6783 5.6783 5.9858 5.9858 8.6681 8.6682 9.1908 9.1908 9.5855 9.5856 9.8683 9.8686 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 0.3849-0.1920 ( 6458 PWs) bands (ev): -68.7474 -68.7474 -68.7463 -68.7463 -35.6911 -35.6911 -35.6864 -35.6864 -35.4078 -35.4078 -35.4039 -35.4039 -35.3973 -35.3973 -35.3936 -35.3936 -20.7427 -20.7427 -7.5091 -7.5091 -5.7009 -5.7009 -5.4358 -5.4358 -2.7636 -2.7636 -2.1279 -2.1279 3.1551 3.1551 3.2479 3.2479 4.8764 4.8764 4.9390 4.9390 5.7739 5.7739 5.8585 5.8585 7.8539 7.8539 9.0057 9.0057 9.6800 9.6800 10.0259 10.0259 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 0.4811-0.1920 ( 6476 PWs) bands (ev): -68.7472 -68.7472 -68.7466 -68.7466 -35.6902 -35.6902 -35.6875 -35.6875 -35.4076 -35.4076 -35.4044 -35.4044 -35.3970 -35.3970 -35.3940 -35.3940 -20.7322 -20.7322 -7.5415 -7.5415 -5.7328 -5.7328 -5.4796 -5.4796 -2.5772 -2.5772 -2.1190 -2.1190 3.0475 3.0475 3.2531 3.2531 4.4057 4.4057 4.8174 4.8174 5.1079 5.1079 5.5646 5.5646 8.1670 8.1670 9.1962 9.1962 10.1187 10.1187 10.5231 10.5231 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 6.6223 ev ! total energy = -344.66517142 Ry Harris-Foulkes estimate = -344.66517142 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -235.94485212 Ry hartree contribution = 123.42573314 Ry xc contribution = -64.33488984 Ry ewald contribution = -167.81116259 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file BaxMgPx2.save init_run : 0.94s CPU 1.05s WALL ( 1 calls) electrons : 19.96s CPU 20.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.49s CPU 0.53s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 15.65s CPU 15.89s WALL ( 9 calls) sum_band : 3.37s CPU 3.41s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.05s WALL ( 9 calls) newd : 0.90s CPU 0.94s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 323 calls) cegterg : 14.70s CPU 14.89s WALL ( 153 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.51s WALL ( 153 calls) addusdens : 0.83s CPU 0.83s WALL ( 9 calls) Called by *egterg: h_psi : 9.60s CPU 9.82s WALL ( 701 calls) s_psi : 0.57s CPU 0.57s WALL ( 701 calls) g_psi : 0.02s CPU 0.03s WALL ( 531 calls) cdiaghg : 3.18s CPU 3.30s WALL ( 667 calls) cegterg:over : 0.49s CPU 0.46s WALL ( 531 calls) cegterg:upda : 0.53s CPU 0.48s WALL ( 531 calls) cegterg:last : 0.15s CPU 0.15s WALL ( 153 calls) cdiaghg:chol : 0.21s CPU 0.20s WALL ( 667 calls) cdiaghg:inve : 0.08s CPU 0.12s WALL ( 667 calls) cdiaghg:para : 0.21s CPU 0.18s WALL ( 1334 calls) Called by h_psi: h_psi:vloc : 8.31s CPU 8.52s WALL ( 701 calls) h_psi:vnl : 1.26s CPU 1.26s WALL ( 701 calls) add_vuspsi : 0.64s CPU 0.61s WALL ( 701 calls) General routines calbec : 0.80s CPU 0.85s WALL ( 854 calls) fft : 0.13s CPU 0.11s WALL ( 273 calls) ffts : 0.01s CPU 0.02s WALL ( 72 calls) fftw : 9.23s CPU 9.41s WALL ( 92680 calls) interpolate : 0.06s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 3.25s CPU 3.11s WALL ( 93025 calls) PWSCF : 24.02s CPU 25.43s WALL This run was terminated on: 14: 4:23 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=