Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:25:37 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 39 11 1381 954 146 Max 50 40 12 1386 978 149 Sum 1789 1405 409 49805 34717 5329 bravais-lattice index = 14 lattice parameter (alat) = 11.5879 a.u. unit-cell volume = 1100.2575 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 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)= 11.587856 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 49805 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 34717 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 260, 40) NL pseudopotentials 0.41 Mb ( 130, 206) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1385) G-vector shells 0.00 Mb ( 378) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 260, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.25 Mb ( 206, 2, 40) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 31.95687, renormalised to 32.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 38.8 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.57E-05, avg # of iterations = 6.7 total cpu time spent up to now is 8.7 secs total energy = -145.82811370 Ry Harris-Foulkes estimate = -145.83331339 Ry estimated scf accuracy < 0.02804670 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.76E-05, avg # of iterations = 1.2 total cpu time spent up to now is 10.4 secs total energy = -145.82960322 Ry Harris-Foulkes estimate = -145.82959026 Ry estimated scf accuracy < 0.00211471 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-06, avg # of iterations = 6.7 total cpu time spent up to now is 12.8 secs total energy = -145.82982742 Ry Harris-Foulkes estimate = -145.82987686 Ry estimated scf accuracy < 0.00012721 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-07, avg # of iterations = 5.2 total cpu time spent up to now is 15.4 secs total energy = -145.82986644 Ry Harris-Foulkes estimate = -145.82988314 Ry estimated scf accuracy < 0.00003649 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 3.1 total cpu time spent up to now is 17.4 secs total energy = -145.82987584 Ry Harris-Foulkes estimate = -145.82987714 Ry estimated scf accuracy < 0.00000251 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-09, avg # of iterations = 3.1 total cpu time spent up to now is 19.6 secs total energy = -145.82987673 Ry Harris-Foulkes estimate = -145.82987674 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-11, avg # of iterations = 4.1 total cpu time spent up to now is 22.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4285 PWs) bands (ev): -20.3087 -20.3087 -20.0902 -20.0902 -7.1665 -7.1665 -6.7375 -6.7375 -5.2549 -5.2549 -5.2549 -5.2549 -4.7126 -4.7126 -4.7126 -4.7126 -0.0335 -0.0335 4.6924 4.6924 4.8178 4.8178 4.8373 4.8373 4.8373 4.8373 6.0205 6.0205 6.0205 6.0205 6.0256 6.0256 6.2068 6.2068 6.2068 6.2068 9.5459 9.5459 10.8609 10.8610 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 4363 PWs) bands (ev): -20.2937 -20.2937 -20.1056 -20.1056 -7.1488 -7.1488 -6.7897 -6.7897 -5.2924 -5.2924 -5.1988 -5.1988 -4.7633 -4.7633 -4.6726 -4.6726 0.2540 0.2540 3.4283 3.4283 4.4788 4.4788 4.4915 4.4915 5.4338 5.4338 6.2071 6.2071 6.3045 6.3045 6.7589 6.7589 6.7684 6.7684 6.7923 6.7923 10.0824 10.0824 10.5193 10.5195 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 4356 PWs) bands (ev): -20.2618 -20.2618 -20.1381 -20.1381 -7.1066 -7.1066 -6.8858 -6.8858 -5.3441 -5.3441 -5.1005 -5.1005 -4.8452 -4.8452 -4.6171 -4.6171 0.9111 0.9111 2.2967 2.2967 4.1792 4.1792 4.2009 4.2009 5.3194 5.3194 6.4762 6.4762 6.5445 6.5445 7.9390 7.9390 8.0291 8.0291 8.5517 8.5517 9.1348 9.1348 9.5775 9.5775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 4363 PWs) bands (ev): -20.2937 -20.2937 -20.1056 -20.1056 -7.1488 -7.1488 -6.7897 -6.7897 -5.2924 -5.2924 -5.1988 -5.1988 -4.7633 -4.7633 -4.6726 -4.6726 0.2540 0.2540 3.4283 3.4283 4.4788 4.4788 4.4915 4.4915 5.4338 5.4338 6.2071 6.2071 6.3046 6.3046 6.7589 6.7589 6.7683 6.7683 6.7923 6.7923 10.0824 10.0824 10.5195 10.5206 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 4376 PWs) bands (ev): -20.2881 -20.2881 -20.1114 -20.1114 -7.1421 -7.1421 -6.8068 -6.8068 -5.2594 -5.2594 -5.2371 -5.2371 -4.7307 -4.7307 -4.6976 -4.6976 0.3426 0.3426 3.1124 3.1124 4.6480 4.6480 4.6814 4.6814 5.5527 5.5527 5.6862 5.6862 6.3141 6.3141 6.7140 6.7140 6.7649 6.7649 7.4385 7.4385 10.4223 10.4223 10.4287 10.4287 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 4354 PWs) bands (ev): -20.2586 -20.2586 -20.1414 -20.1414 -7.1044 -7.1044 -6.8900 -6.8900 -5.3333 -5.3333 -5.1296 -5.1296 -4.8136 -4.8136 -4.6312 -4.6312 0.8538 0.8538 2.3798 2.3798 4.0653 4.0653 4.3966 4.3966 5.6791 5.6791 6.2793 6.2793 6.7135 6.7135 7.3908 7.3908 7.6296 7.6296 8.3130 8.3130 9.4519 9.4519 9.7163 9.7163 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 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 4373 PWs) bands (ev): -20.2422 -20.2422 -20.1580 -20.1580 -7.0822 -7.0822 -6.9297 -6.9297 -5.3703 -5.3703 -5.0260 -5.0260 -4.9041 -4.9041 -4.5982 -4.5982 1.1907 1.1907 2.0318 2.0318 3.8030 3.8030 4.1745 4.1745 6.0768 6.0768 6.5791 6.5791 6.7033 6.7033 7.5574 7.5574 8.3072 8.3072 8.5971 8.5971 9.0228 9.0228 9.5288 9.5288 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 0.4146 0.4146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 4349 PWs) bands (ev): -20.2713 -20.2713 -20.1284 -20.1284 -7.1214 -7.1214 -6.8566 -6.8566 -5.3357 -5.3357 -5.1205 -5.1205 -4.8260 -4.8260 -4.6316 -4.6316 0.6528 0.6528 2.7324 2.7324 4.0909 4.0909 4.1946 4.1946 5.9858 5.9858 6.3754 6.3754 6.5419 6.5419 6.6606 6.6606 7.7089 7.7089 8.1374 8.1374 9.2598 9.2598 9.8185 9.8185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 4356 PWs) bands (ev): -20.2618 -20.2618 -20.1381 -20.1381 -7.1066 -7.1066 -6.8858 -6.8858 -5.3441 -5.3441 -5.1005 -5.1005 -4.8452 -4.8452 -4.6171 -4.6171 0.9111 0.9111 2.2966 2.2966 4.1793 4.1793 4.2009 4.2009 5.3195 5.3195 6.4763 6.4763 6.5446 6.5446 7.9390 7.9390 8.0291 8.0291 8.5517 8.5517 9.1348 9.1348 9.5775 9.5775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 4354 PWs) bands (ev): -20.2586 -20.2586 -20.1414 -20.1414 -7.1044 -7.1044 -6.8900 -6.8900 -5.3334 -5.3334 -5.1296 -5.1296 -4.8136 -4.8136 -4.6312 -4.6312 0.8538 0.8538 2.3798 2.3798 4.0654 4.0654 4.3966 4.3966 5.6791 5.6791 6.2793 6.2793 6.7136 6.7136 7.3908 7.3908 7.6296 7.6296 8.3130 8.3130 9.4518 9.4518 9.7163 9.7163 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 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 4332 PWs) bands (ev): -20.2338 -20.2338 -20.1664 -20.1664 -7.0685 -7.0685 -6.9469 -6.9469 -5.2603 -5.2603 -5.2424 -5.2424 -4.7130 -4.7130 -4.6847 -4.6847 1.1388 1.1388 1.9529 1.9529 4.4806 4.4806 4.5047 4.5047 5.2981 5.2981 6.0038 6.0038 7.1900 7.1900 8.0434 8.0434 8.0737 8.0737 8.0862 8.0862 8.6318 8.6318 9.6314 9.7203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 4346 PWs) bands (ev): -20.2106 -20.2106 -20.1898 -20.1898 -7.0399 -7.0399 -6.9861 -6.9861 -5.3531 -5.3531 -5.1035 -5.1035 -4.8239 -4.8239 -4.6130 -4.6130 1.4743 1.4743 1.6718 1.6718 3.9933 3.9933 4.3479 4.3479 5.8462 5.8462 6.3684 6.3684 7.2962 7.2962 7.5297 7.5297 8.0809 8.0809 8.6622 8.6622 9.1841 9.1841 9.3207 9.3207 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 0.8448 0.8448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 4373 PWs) bands (ev): -20.2422 -20.2422 -20.1580 -20.1580 -7.0822 -7.0822 -6.9297 -6.9297 -5.3703 -5.3703 -5.0260 -5.0260 -4.9041 -4.9041 -4.5982 -4.5982 1.1907 1.1907 2.0317 2.0317 3.8030 3.8030 4.1745 4.1745 6.0768 6.0768 6.5792 6.5792 6.7034 6.7034 7.5574 7.5574 8.3072 8.3072 8.5970 8.5970 9.0228 9.0228 9.5288 9.5288 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 0.4144 0.4144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 4354 PWs) bands (ev): -20.2586 -20.2586 -20.1414 -20.1414 -7.1044 -7.1044 -6.8900 -6.8900 -5.3333 -5.3333 -5.1296 -5.1296 -4.8136 -4.8136 -4.6312 -4.6312 0.8538 0.8538 2.3798 2.3798 4.0653 4.0653 4.3967 4.3967 5.6792 5.6792 6.2792 6.2792 6.7135 6.7135 7.3908 7.3908 7.6296 7.6296 8.3130 8.3130 9.4518 9.4518 9.7163 9.7163 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 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 4349 PWs) bands (ev): -20.2713 -20.2713 -20.1284 -20.1284 -7.1214 -7.1214 -6.8566 -6.8566 -5.3357 -5.3357 -5.1205 -5.1205 -4.8260 -4.8260 -4.6316 -4.6316 0.6528 0.6528 2.7323 2.7323 4.0909 4.0909 4.1946 4.1946 5.9858 5.9858 6.3753 6.3753 6.5420 6.5420 6.6606 6.6606 7.7089 7.7089 8.1373 8.1373 9.2597 9.2597 9.8185 9.8185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 4338 PWs) bands (ev): -20.2274 -20.2274 -20.1729 -20.1729 -7.0640 -7.0640 -6.9566 -6.9566 -5.3702 -5.3702 -5.0437 -5.0437 -4.8815 -4.8815 -4.5999 -4.5999 1.2846 1.2846 1.9150 1.9150 3.9004 3.9004 4.1772 4.1772 6.2886 6.2886 6.5487 6.5487 6.7102 6.7102 7.4859 7.4859 7.9855 7.9855 8.8062 8.8062 9.1374 9.1374 9.1603 9.1603 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 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 4373 PWs) bands (ev): -20.2422 -20.2422 -20.1580 -20.1580 -7.0822 -7.0822 -6.9297 -6.9297 -5.3703 -5.3703 -5.0260 -5.0260 -4.9041 -4.9041 -4.5982 -4.5982 1.1907 1.1907 2.0317 2.0317 3.8030 3.8030 4.1746 4.1746 6.0768 6.0768 6.5792 6.5792 6.7033 6.7033 7.5574 7.5574 8.3072 8.3072 8.5971 8.5971 9.0228 9.0229 9.5288 9.5288 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 0.4149 0.4149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 4338 PWs) bands (ev): -20.2274 -20.2274 -20.1729 -20.1729 -7.0640 -7.0640 -6.9566 -6.9566 -5.3702 -5.3702 -5.0437 -5.0437 -4.8815 -4.8815 -4.5999 -4.5999 1.2846 1.2846 1.9149 1.9149 3.9004 3.9004 4.1772 4.1772 6.2886 6.2886 6.5487 6.5487 6.7102 6.7102 7.4858 7.4858 7.9855 7.9855 8.8062 8.8062 9.1374 9.1374 9.1603 9.1603 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 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 4346 PWs) bands (ev): -20.2106 -20.2106 -20.1898 -20.1898 -7.0399 -7.0399 -6.9861 -6.9861 -5.3531 -5.3531 -5.1035 -5.1035 -4.8239 -4.8239 -4.6130 -4.6130 1.4743 1.4743 1.6717 1.6717 3.9933 3.9933 4.3480 4.3480 5.8463 5.8463 6.3684 6.3684 7.2962 7.2962 7.5296 7.5296 8.0809 8.0809 8.6622 8.6622 9.1840 9.1841 9.3207 9.3207 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 0.8451 0.8451 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5527 ev ! total energy = -145.82987675 Ry Harris-Foulkes estimate = -145.82987676 Ry estimated scf accuracy < 8.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -6.92341031 Ry hartree contribution = 15.85958270 Ry xc contribution = -50.68848911 Ry ewald contribution = -104.07719088 Ry smearing contrib. (-TS) = -0.00036916 Ry convergence has been achieved in 7 iterations Writing output data file BaAl2.save init_run : 0.90s CPU 0.96s WALL ( 1 calls) electrons : 19.09s CPU 19.39s WALL ( 1 calls) Called by init_run: wfcinit : 0.64s CPU 0.67s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 15.53s CPU 15.75s WALL ( 8 calls) sum_band : 2.87s CPU 2.90s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.70s CPU 0.72s WALL ( 8 calls) mix_rho : 0.01s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 323 calls) cegterg : 14.45s CPU 14.60s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.95s CPU 0.94s WALL ( 152 calls) addusdens : 0.27s CPU 0.27s WALL ( 8 calls) Called by *egterg: h_psi : 9.74s CPU 9.74s WALL ( 837 calls) s_psi : 0.74s CPU 0.77s WALL ( 837 calls) g_psi : 0.03s CPU 0.02s WALL ( 666 calls) cdiaghg : 3.66s CPU 3.66s WALL ( 799 calls) cegterg:over : 0.29s CPU 0.33s WALL ( 666 calls) cegterg:upda : 0.28s CPU 0.34s WALL ( 666 calls) cegterg:last : 0.08s CPU 0.09s WALL ( 152 calls) cdiaghg:chol : 0.20s CPU 0.22s WALL ( 799 calls) cdiaghg:inve : 0.10s CPU 0.12s WALL ( 799 calls) cdiaghg:para : 0.23s CPU 0.22s WALL ( 1598 calls) Called by h_psi: h_psi:vloc : 8.10s CPU 8.15s WALL ( 837 calls) h_psi:vnl : 1.63s CPU 1.57s WALL ( 837 calls) add_vuspsi : 0.92s CPU 0.87s WALL ( 837 calls) General routines calbec : 0.90s CPU 0.90s WALL ( 989 calls) fft : 0.07s CPU 0.07s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 8.82s CPU 8.97s WALL ( 84364 calls) interpolate : 0.04s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 3.09s CPU 2.95s WALL ( 84670 calls) PWSCF : 22.41s CPU 23.62s WALL This run was terminated on: 18:26: 1 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=