Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:12 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 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 49 38 10 4841 3380 492 Max 50 39 11 4851 3405 511 Sum 1765 1393 379 174473 122063 18039 bravais-lattice index = 14 lattice parameter (alat) = 11.5124 a.u. unit-cell volume = 3851.7247 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 110.00 number of Kohn-Sham states= 132 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 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)= 11.512400 celldm(2)= 1.000000 celldm(3)= 2.914923 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 2.914923 ) 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 0.343062 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Al 3.00 26.98150 Al( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4574613 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4574613 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4574613 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4574613 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4574613 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4574613 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4574613 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4574613 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4574613 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4574613 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4574613 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4574613 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.1143541), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.1143541), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.1143541), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 174473 G-vectors FFT dimensions: ( 54, 54, 150) Smooth grid: 122063 G-vectors FFT dimensions: ( 45, 45, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.74 Mb ( 864, 132) NL pseudopotentials 4.09 Mb ( 432, 620) Each V/rho on FFT grid 0.22 Mb ( 14580) Each G-vector array 0.04 Mb ( 4845) G-vector shells 0.02 Mb ( 2315) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.96 Mb ( 864, 528) Each subspace H/S matrix 0.27 Mb ( 132, 132) Each matrix 2.50 Mb ( 620, 2, 132) Arrays for rho mixing 1.78 Mb ( 14580, 8) Initial potential from superposition of free atoms starting charge 109.84105, renormalised to 110.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 48.8 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 13.2 secs total energy = -552.29676647 Ry Harris-Foulkes estimate = -553.14727874 Ry estimated scf accuracy < 1.12068748 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 6.0 total cpu time spent up to now is 23.5 secs total energy = -550.47649778 Ry Harris-Foulkes estimate = -555.51937213 Ry estimated scf accuracy < 24.12768250 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.3 total cpu time spent up to now is 32.1 secs total energy = -553.03319170 Ry Harris-Foulkes estimate = -553.07764681 Ry estimated scf accuracy < 0.16633732 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 2.5 total cpu time spent up to now is 38.3 secs total energy = -553.04699864 Ry Harris-Foulkes estimate = -553.05281064 Ry estimated scf accuracy < 0.02738799 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-05, avg # of iterations = 5.8 total cpu time spent up to now is 45.5 secs total energy = -553.05008381 Ry Harris-Foulkes estimate = -553.05092141 Ry estimated scf accuracy < 0.00227809 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-06, avg # of iterations = 7.7 total cpu time spent up to now is 53.7 secs total energy = -553.05059583 Ry Harris-Foulkes estimate = -553.05072441 Ry estimated scf accuracy < 0.00033868 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-07, avg # of iterations = 2.5 total cpu time spent up to now is 59.6 secs total energy = -553.05067303 Ry Harris-Foulkes estimate = -553.05068638 Ry estimated scf accuracy < 0.00005062 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-08, avg # of iterations = 3.5 total cpu time spent up to now is 65.9 secs total energy = -553.05068421 Ry Harris-Foulkes estimate = -553.05068526 Ry estimated scf accuracy < 0.00000318 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 3.3 total cpu time spent up to now is 72.9 secs total energy = -553.05068494 Ry Harris-Foulkes estimate = -553.05068525 Ry estimated scf accuracy < 0.00000116 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 3.0 total cpu time spent up to now is 79.0 secs total energy = -553.05068510 Ry Harris-Foulkes estimate = -553.05068512 Ry estimated scf accuracy < 0.00000012 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 3.3 total cpu time spent up to now is 85.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15269 PWs) bands (ev): -21.0149 -21.0149 -21.0132 -21.0132 -20.9814 -20.9814 -20.9795 -20.9795 -20.6121 -20.6121 -20.6106 -20.6106 -20.5708 -20.5708 -20.5694 -20.5694 -7.7883 -7.7883 -7.7849 -7.7849 -7.7170 -7.7170 -7.7092 -7.7092 -7.3571 -7.3571 -7.3102 -7.3102 -7.2590 -7.2590 -7.2192 -7.2192 -5.9508 -5.9508 -5.9329 -5.9329 -5.8695 -5.8695 -5.8440 -5.8440 -5.7191 -5.7191 -5.6925 -5.6925 -5.6472 -5.6472 -5.5805 -5.5805 -5.4984 -5.4984 -5.4129 -5.4129 -5.2366 -5.2366 -5.1914 -5.1914 -5.1687 -5.1687 -5.1680 -5.1680 -5.1325 -5.1325 -5.1078 -5.1078 -0.2452 -0.2452 -0.1492 -0.1492 2.1859 2.1859 2.4848 2.4848 3.3719 3.3719 3.5449 3.5449 3.9597 3.9597 3.9745 3.9745 4.0061 4.0061 4.0241 4.0241 4.7494 4.7494 5.4544 5.4544 5.8731 5.8731 5.8967 5.8967 5.9780 5.9780 6.0022 6.0022 6.0487 6.0487 6.0922 6.0922 6.1506 6.1506 6.1979 6.1979 6.3671 6.3671 6.4299 6.4299 7.3455 7.3455 7.5945 7.5945 7.6462 7.6462 7.8345 7.8345 7.8880 7.8880 8.1267 8.1267 8.1901 8.1901 8.1909 8.1909 8.3470 8.3470 8.4150 8.4150 8.4526 8.4526 9.2286 9.2286 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1144 ( 15270 PWs) bands (ev): -21.0145 -21.0145 -21.0136 -21.0136 -20.9809 -20.9809 -20.9799 -20.9799 -20.6117 -20.6117 -20.6110 -20.6110 -20.5704 -20.5704 -20.5697 -20.5697 -7.7875 -7.7875 -7.7858 -7.7858 -7.7151 -7.7151 -7.7111 -7.7111 -7.3483 -7.3483 -7.3263 -7.3263 -7.2446 -7.2446 -7.2262 -7.2262 -5.9471 -5.9471 -5.9385 -5.9385 -5.8621 -5.8621 -5.8496 -5.8496 -5.7145 -5.7145 -5.7023 -5.7023 -5.6306 -5.6306 -5.6000 -5.6000 -5.4740 -5.4740 -5.4334 -5.4334 -5.2269 -5.2269 -5.2013 -5.2013 -5.1743 -5.1743 -5.1453 -5.1453 -5.1373 -5.1373 -5.1156 -5.1156 -0.2224 -0.2224 -0.1744 -0.1744 2.2567 2.2567 2.4054 2.4054 3.4111 3.4111 3.4972 3.4972 3.9707 3.9707 3.9864 3.9864 3.9939 3.9939 4.0111 4.0111 4.8966 4.8966 5.2339 5.2339 5.9174 5.9174 5.9508 5.9508 5.9697 5.9697 6.0164 6.0164 6.0343 6.0343 6.0891 6.0891 6.0960 6.0960 6.1402 6.1402 6.4584 6.4584 6.5106 6.5106 7.4433 7.4433 7.6559 7.6559 7.7115 7.7115 7.7686 7.7686 7.7916 7.7916 7.8290 7.8290 8.1968 8.1968 8.2562 8.2562 8.3142 8.3142 8.3735 8.3735 8.6253 8.6253 8.9492 8.9492 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1827 0.1827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 15230 PWs) bands (ev): -20.9964 -20.9964 -20.9957 -20.9957 -20.9768 -20.9768 -20.9760 -20.9760 -20.6240 -20.6240 -20.6229 -20.6229 -20.5818 -20.5818 -20.5806 -20.5806 -7.7507 -7.7507 -7.7480 -7.7480 -7.7033 -7.7033 -7.6995 -7.6995 -7.4161 -7.4161 -7.3878 -7.3878 -7.3288 -7.3288 -7.3054 -7.3054 -5.9205 -5.9205 -5.8971 -5.8971 -5.8582 -5.8582 -5.8244 -5.8244 -5.7133 -5.7133 -5.6880 -5.6880 -5.6714 -5.6714 -5.6347 -5.6347 -5.4042 -5.4042 -5.3846 -5.3846 -5.2733 -5.2733 -5.2290 -5.2290 -5.1837 -5.1837 -5.1507 -5.1507 -5.1064 -5.1064 -5.0934 -5.0934 0.2295 0.2295 0.2811 0.2811 1.9451 1.9451 2.0096 2.0096 2.6110 2.6110 2.7528 2.7528 3.9051 3.9051 3.9228 3.9228 4.5457 4.5457 4.6937 4.6937 5.3814 5.3814 5.4451 5.4451 5.5461 5.5461 5.6431 5.6431 6.3373 6.3373 6.4989 6.4989 6.5696 6.5696 6.6058 6.6058 6.6486 6.6486 6.7422 6.7422 6.7603 6.7603 6.8376 6.8376 7.4126 7.4126 7.4340 7.4340 7.8696 7.8696 7.8820 7.8820 8.0168 8.0168 8.0980 8.0980 8.2686 8.2686 8.4423 8.4423 8.7501 8.7501 8.7867 8.7867 8.8136 8.8136 9.0812 9.0812 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6812 0.6812 0.3079 0.3079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1144 ( 15234 PWs) bands (ev): -20.9962 -20.9962 -20.9959 -20.9959 -20.9766 -20.9766 -20.9762 -20.9762 -20.6238 -20.6238 -20.6232 -20.6232 -20.5815 -20.5815 -20.5809 -20.5809 -7.7500 -7.7500 -7.7487 -7.7487 -7.7023 -7.7023 -7.7004 -7.7004 -7.4102 -7.4102 -7.3965 -7.3965 -7.3213 -7.3213 -7.3100 -7.3100 -5.9161 -5.9161 -5.9051 -5.9051 -5.8484 -5.8484 -5.8323 -5.8323 -5.7062 -5.7062 -5.6932 -5.6932 -5.6632 -5.6632 -5.6445 -5.6445 -5.3984 -5.3984 -5.3886 -5.3886 -5.2652 -5.2652 -5.2445 -5.2445 -5.1707 -5.1707 -5.1557 -5.1557 -5.1036 -5.1036 -5.0971 -5.0971 0.2421 0.2421 0.2678 0.2678 1.9586 1.9586 1.9907 1.9907 2.6515 2.6515 2.7228 2.7228 3.9094 3.9094 3.9183 3.9183 4.5573 4.5573 4.6300 4.6300 5.3868 5.3868 5.4269 5.4269 5.6333 5.6333 5.7009 5.7009 6.3797 6.3797 6.4666 6.4666 6.4875 6.4875 6.5220 6.5220 6.6783 6.6783 6.7317 6.7317 6.7631 6.7631 6.8017 6.8017 7.4054 7.4054 7.4217 7.4217 8.0212 8.0212 8.0374 8.0374 8.0714 8.0714 8.1464 8.1464 8.3121 8.3121 8.3418 8.3418 8.5254 8.5254 8.6320 8.6321 8.8946 8.8946 9.1189 9.1189 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7840 0.7840 0.5232 0.5232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 15249 PWs) bands (ev): -20.9805 -20.9805 -20.9805 -20.9805 -20.9804 -20.9804 -20.9804 -20.9804 -20.6305 -20.6305 -20.6291 -20.6291 -20.5877 -20.5877 -20.5863 -20.5863 -7.7271 -7.7271 -7.7264 -7.7264 -7.6937 -7.6937 -7.6924 -7.6924 -7.4595 -7.4595 -7.4151 -7.4151 -7.3865 -7.3865 -7.3327 -7.3327 -5.9430 -5.9430 -5.8613 -5.8613 -5.8487 -5.8487 -5.8415 -5.8415 -5.7431 -5.7431 -5.7402 -5.7402 -5.5533 -5.5533 -5.5243 -5.5243 -5.4746 -5.4746 -5.3628 -5.3628 -5.3409 -5.3409 -5.2537 -5.2537 -5.1764 -5.1764 -5.1464 -5.1464 -5.1186 -5.1186 -5.0393 -5.0393 0.5654 0.5654 0.6142 0.6142 1.5409 1.5409 1.5838 1.5838 2.8033 2.8033 2.8319 2.8319 3.3896 3.3896 3.4155 3.4155 4.7758 4.7758 4.7970 4.7970 5.8000 5.8000 5.8666 5.8666 5.9839 5.9839 6.1379 6.1379 6.3939 6.3939 6.4468 6.4468 6.8189 6.8189 6.8531 6.8531 6.8918 6.8918 7.0468 7.0468 7.0483 7.0483 7.1969 7.1969 7.2158 7.2158 7.3034 7.3034 7.6507 7.6507 7.7212 7.7212 7.7410 7.7410 8.0670 8.0670 8.6614 8.6614 8.6953 8.6953 8.7218 8.7218 8.8947 8.8948 8.9452 8.9592 8.9592 8.9651 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1144 ( 15219 PWs) bands (ev): -20.9805 -20.9805 -20.9805 -20.9805 -20.9804 -20.9804 -20.9804 -20.9804 -20.6302 -20.6302 -20.6295 -20.6295 -20.5873 -20.5873 -20.5866 -20.5866 -7.7270 -7.7270 -7.7265 -7.7265 -7.6937 -7.6937 -7.6925 -7.6925 -7.4588 -7.4588 -7.4170 -7.4170 -7.3851 -7.3851 -7.3328 -7.3328 -5.9430 -5.9430 -5.8613 -5.8613 -5.8488 -5.8488 -5.8415 -5.8415 -5.7442 -5.7442 -5.7389 -5.7389 -5.5484 -5.5484 -5.5330 -5.5330 -5.4701 -5.4701 -5.3626 -5.3626 -5.3410 -5.3410 -5.2570 -5.2570 -5.1727 -5.1727 -5.1464 -5.1464 -5.1186 -5.1186 -5.0403 -5.0403 0.5658 0.5658 0.6146 0.6146 1.5386 1.5386 1.5813 1.5813 2.8106 2.8106 2.8395 2.8395 3.3905 3.3905 3.4145 3.4145 4.7350 4.7350 4.7531 4.7531 5.9333 5.9333 6.0040 6.0040 6.0128 6.0128 6.1031 6.1031 6.3980 6.3980 6.4493 6.4493 6.7147 6.7147 6.7156 6.7156 6.8361 6.8361 6.8806 6.8806 6.9034 6.9034 7.1162 7.1162 7.5010 7.5010 7.5177 7.5177 7.7172 7.7172 7.7397 7.7397 7.8439 7.8439 8.0192 8.0192 8.6344 8.6344 8.6624 8.6625 8.8082 8.8082 8.8445 8.8445 8.8534 8.8534 8.9896 8.9897 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0032 0.0032 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4230 ev ! total energy = -553.05068512 Ry Harris-Foulkes estimate = -553.05068512 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -49.25205827 Ry hartree contribution = 63.67606753 Ry xc contribution = -187.81074585 Ry ewald contribution = -379.66223593 Ry smearing contrib. (-TS) = -0.00171260 Ry convergence has been achieved in 11 iterations Writing output data file Ba4Al5.save init_run : 2.41s CPU 2.62s WALL ( 1 calls) electrons : 77.48s CPU 80.32s WALL ( 1 calls) Called by init_run: wfcinit : 1.82s CPU 1.92s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 64.99s CPU 65.73s WALL ( 11 calls) sum_band : 9.01s CPU 10.07s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.11s WALL ( 12 calls) newd : 3.44s CPU 4.50s WALL ( 12 calls) mix_rho : 0.11s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.36s WALL ( 138 calls) cegterg : 59.12s CPU 59.81s WALL ( 66 calls) Called by sum_band: sum_band:bec : 1.48s CPU 1.46s WALL ( 66 calls) addusdens : 1.21s CPU 2.23s WALL ( 11 calls) Called by *egterg: h_psi : 34.31s CPU 34.63s WALL ( 362 calls) s_psi : 5.99s CPU 6.01s WALL ( 362 calls) g_psi : 0.07s CPU 0.09s WALL ( 290 calls) cdiaghg : 11.84s CPU 12.12s WALL ( 356 calls) cegterg:over : 3.10s CPU 3.04s WALL ( 290 calls) cegterg:upda : 2.86s CPU 2.82s WALL ( 290 calls) cegterg:last : 0.88s CPU 0.88s WALL ( 66 calls) cdiaghg:chol : 0.72s CPU 0.78s WALL ( 356 calls) cdiaghg:inve : 0.57s CPU 0.59s WALL ( 356 calls) cdiaghg:para : 1.01s CPU 1.07s WALL ( 712 calls) Called by h_psi: h_psi:vloc : 22.56s CPU 22.76s WALL ( 362 calls) h_psi:vnl : 11.62s CPU 11.68s WALL ( 362 calls) add_vuspsi : 6.20s CPU 6.22s WALL ( 362 calls) General routines calbec : 7.21s CPU 7.26s WALL ( 428 calls) fft : 0.23s CPU 0.22s WALL ( 356 calls) ffts : 0.04s CPU 0.03s WALL ( 92 calls) fftw : 24.60s CPU 24.93s WALL ( 118532 calls) interpolate : 0.10s CPU 0.10s WALL ( 92 calls) Parallel routines fft_scatter : 7.58s CPU 7.66s WALL ( 118980 calls) PWSCF : 1m23.44s CPU 1m27.74s WALL This run was terminated on: 19:16:39 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=