Program PWSCF v.5.1.1 starts on 23Nov2015 at 14:59:21 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 134 48 13 7500 1613 237 Max 135 49 14 7507 1645 242 Sum 6469 2347 649 360143 78261 11535 bravais-lattice index = 14 lattice parameter (alat) = 12.7708 a.u. unit-cell volume = 1542.2013 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 52.0000 Ry charge density cutoff = 576.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.770768 celldm(2)= 1.000000 celldm(3)= 0.854987 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 0.854987 ) 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 1.169609 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ba read from file: /home/autes/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. # 3 for Ti read from file: /home/autes/Pseudo/Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ed6a930860ac2325f16e0d84c006faf2 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1177 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 S 6.00 32.06500 S( 1.00) Ba 10.00 137.32700 Ba( 1.00) Ti 12.00 47.86700 Ti( 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 ) ( -0.4274933 ) 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 ) ( 0.4274933 ) 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 ) ( -0.4274933 ) 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 ) ( -0.4274933 ) 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 ) ( 0.4274933 ) 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 ) ( 0.4274933 ) 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 ) ( 0.4274933 ) 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 ) ( -0.4274933 ) 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 ) ( 0.4274933 ) 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 ) ( 0.4274933 ) 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 ) ( -0.4274933 ) 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 ) ( -0.4274933 ) 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 C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' i -i s_h -C2 -3C2' -3C2' -s_h G_7+ 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 2.00 -2.00 0.00 G_8+ 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 2.00 -2.00 0.00 G_9+ 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 -2.00 2.00 0.00 G_8- 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 -2.00 2.00 0.00 G_9- 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 -2.00 2.00 0.00 2S6 -2S6 2S3 -2S3 3s_v 3s_d -3s_v -3s_d G_7+ 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8+ 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9+ -2.00 2.00 0.00 0.00 0.00 0.00 G_7- -1.00 1.00 -1.73 1.73 0.00 0.00 G_8- -1.00 1.00 1.73 -1.73 0.00 0.00 G_9- 2.00 -2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 i 13 s_h -s_h 14 -14 3s_v-3s_v 15 -15 21 22 -22 -21 3s_d-3s_d 16 -16 24 -23 23 -24 2S3 17 18 2S6 19 20 -E -1 -2C6 -5 -6 -2C3 -7 -8 -i -13 -2S3 -17 -18 -2S6 -19 -20 Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2924022), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5848044), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2924022), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5848044), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2924022), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5848044), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2924022), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5848044), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 360143 G-vectors FFT dimensions: ( 100, 100, 90) Smooth grid: 78261 G-vectors FFT dimensions: ( 60, 60, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 416, 96) NL pseudopotentials 1.09 Mb ( 208, 342) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.06 Mb ( 7505) G-vector shells 0.03 Mb ( 3625) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.44 Mb ( 416, 384) Each subspace H/S matrix 2.25 Mb ( 384, 384) Each matrix 1.00 Mb ( 342, 2, 96) Arrays for rho mixing 2.44 Mb ( 20000, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 79.96276, renormalised to 80.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 45.8 secs per-process dynamical memory: 83.5 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.73E-04, avg # of iterations = 1.8 total cpu time spent up to now is 79.0 secs total energy = -491.73597477 Ry Harris-Foulkes estimate = -492.05999979 Ry estimated scf accuracy < 0.78562936 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.82E-04, avg # of iterations = 3.1 total cpu time spent up to now is 99.6 secs total energy = -491.74325767 Ry Harris-Foulkes estimate = -491.96498907 Ry estimated scf accuracy < 0.90928390 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.82E-04, avg # of iterations = 2.4 total cpu time spent up to now is 115.4 secs total energy = -491.86575179 Ry Harris-Foulkes estimate = -491.89712264 Ry estimated scf accuracy < 0.15352978 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 2.5 total cpu time spent up to now is 131.7 secs total energy = -491.87999618 Ry Harris-Foulkes estimate = -491.87976021 Ry estimated scf accuracy < 0.00911728 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 4.1 total cpu time spent up to now is 154.0 secs total energy = -491.88110125 Ry Harris-Foulkes estimate = -491.88579414 Ry estimated scf accuracy < 0.02449017 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 2.8 total cpu time spent up to now is 174.5 secs total energy = -491.88335844 Ry Harris-Foulkes estimate = -491.88340148 Ry estimated scf accuracy < 0.00024190 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 3.9 total cpu time spent up to now is 193.9 secs total energy = -491.88337072 Ry Harris-Foulkes estimate = -491.88353017 Ry estimated scf accuracy < 0.00114954 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-07, avg # of iterations = 2.9 total cpu time spent up to now is 210.2 secs total energy = -491.88341600 Ry Harris-Foulkes estimate = -491.88342791 Ry estimated scf accuracy < 0.00006759 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.45E-08, avg # of iterations = 2.3 total cpu time spent up to now is 225.7 secs total energy = -491.88342361 Ry Harris-Foulkes estimate = -491.88342320 Ry estimated scf accuracy < 0.00000115 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 4.2 total cpu time spent up to now is 252.0 secs total energy = -491.88342462 Ry Harris-Foulkes estimate = -491.88342452 Ry estimated scf accuracy < 0.00000053 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.60E-10, avg # of iterations = 2.2 total cpu time spent up to now is 267.4 secs total energy = -491.88342480 Ry Harris-Foulkes estimate = -491.88342471 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 2.2 total cpu time spent up to now is 282.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9811 PWs) bands (ev): -49.3155 -49.3155 -49.2704 -49.2704 -26.0488 -26.0488 -25.9581 -25.9581 -25.4349 -25.4349 -25.3644 -25.3644 -25.3075 -25.3075 -25.1822 -25.1822 -19.0733 -19.0733 -19.0559 -19.0559 -5.7704 -5.7704 -5.6894 -5.6894 -4.8591 -4.8591 -3.9421 -3.9421 -3.9200 -3.9200 -3.8489 -3.8489 -3.7707 -3.7707 -3.6434 -3.6434 -3.3286 -3.3286 -3.2784 -3.2784 -3.1940 -3.1940 -3.1920 -3.1920 3.0310 3.0310 3.8268 3.8268 4.3145 4.3145 4.4525 4.4525 4.5167 4.5167 5.3788 5.3788 5.3915 5.3915 5.4830 5.4830 5.4859 5.4859 5.6937 5.6937 5.7101 5.7101 6.3540 6.3540 6.3998 6.3998 7.0680 7.0680 7.6256 7.6256 7.6633 7.6633 7.9869 7.9869 8.0635 8.0635 8.2403 8.2403 9.2219 9.2219 9.2230 9.2230 9.3406 9.3406 9.3528 9.3528 10.3857 10.3857 10.3996 10.3996 10.9339 10.9339 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 0.9725 0.9725 0.1131 0.1131 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 0.2924 ( 9775 PWs) bands (ev): -49.3089 -49.3089 -49.2770 -49.2770 -26.0272 -26.0272 -25.9642 -25.9642 -25.4075 -25.4075 -25.3560 -25.3560 -25.3158 -25.3158 -25.2277 -25.2277 -19.0703 -19.0703 -19.0581 -19.0581 -5.7743 -5.7743 -5.7285 -5.7285 -4.7505 -4.7505 -4.1695 -4.1695 -3.8594 -3.8594 -3.8415 -3.8415 -3.6582 -3.6582 -3.4640 -3.4640 -3.3656 -3.3656 -3.2967 -3.2967 -3.2923 -3.2923 -3.2888 -3.2888 3.2972 3.2972 3.7662 3.7662 4.4798 4.4798 4.5738 4.5738 4.6631 4.6631 4.9965 4.9965 5.0437 5.0437 5.3240 5.3240 5.3343 5.3343 5.8914 5.8914 5.9086 5.9086 6.5129 6.5129 6.9103 6.9103 6.9527 6.9527 7.2111 7.2111 7.9652 7.9652 8.0321 8.0321 8.0470 8.0470 8.3088 8.3088 9.2870 9.2870 9.2889 9.2889 9.4196 9.4196 9.4247 9.4247 10.3788 10.3788 10.8503 10.8503 10.8580 10.8580 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 0.9943 0.9943 0.5602 0.5602 0.2997 0.2997 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 0.0000-0.5848 ( 9794 PWs) bands (ev): -49.2930 -49.2930 -49.2930 -49.2930 -25.9879 -25.9879 -25.9879 -25.9879 -25.3360 -25.3360 -25.3360 -25.3360 -25.3267 -25.3267 -25.3267 -25.3267 -19.0638 -19.0638 -19.0638 -19.0638 -5.7712 -5.7712 -5.7712 -5.7712 -4.5030 -4.5030 -4.5030 -4.5030 -3.7240 -3.7240 -3.7240 -3.7240 -3.4415 -3.4415 -3.4415 -3.4415 -3.4340 -3.4340 -3.4340 -3.4340 -3.3999 -3.3999 -3.3999 -3.3999 3.7555 3.7555 3.7555 3.7555 4.6394 4.6394 4.6394 4.6394 4.7188 4.7188 4.7188 4.7188 5.2337 5.2337 5.2337 5.2337 5.5694 5.5694 5.5694 5.5694 5.5771 5.5771 5.5771 5.5771 7.5873 7.5873 7.5873 7.5873 7.7850 7.7850 7.7850 7.7850 7.8359 7.8359 7.8359 7.8359 9.2656 9.2656 9.2656 9.2656 9.3723 9.3723 9.3723 9.3723 9.3800 9.3800 9.3800 9.3800 11.5338 11.5342 11.5387 11.5396 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 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 0.2887-0.0000 ( 9763 PWs) bands (ev): -49.3154 -49.3154 -49.2704 -49.2704 -26.0488 -26.0488 -25.9580 -25.9580 -25.4349 -25.4349 -25.3643 -25.3643 -25.3074 -25.3074 -25.1821 -25.1821 -19.0708 -19.0708 -19.0580 -19.0580 -5.7908 -5.7908 -5.7587 -5.7587 -4.8219 -4.8219 -4.1920 -4.1920 -4.0198 -4.0198 -3.6811 -3.6811 -3.6625 -3.6625 -3.5515 -3.5515 -3.3702 -3.3702 -3.3328 -3.3328 -3.1267 -3.1267 -3.0098 -3.0098 3.3897 3.3897 3.7762 3.7762 4.0872 4.0872 4.5856 4.5856 4.7213 4.7213 5.2546 5.2546 5.2772 5.2772 5.3173 5.3173 5.5897 5.5897 5.6063 5.6063 5.7499 5.7499 6.2149 6.2149 6.2838 6.2838 6.5468 6.5468 6.8980 6.8980 7.7185 7.7185 7.7745 7.7745 7.8999 7.8999 8.0352 8.0352 9.3537 9.3537 9.3887 9.3887 9.4039 9.4039 9.7765 9.7765 10.5785 10.5785 10.5912 10.5912 10.9340 10.9340 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 0.5041 0.5041 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 0.2887 0.2924 ( 9771 PWs) bands (ev): -49.3089 -49.3089 -49.2770 -49.2770 -26.0272 -26.0272 -25.9642 -25.9642 -25.4075 -25.4075 -25.3560 -25.3560 -25.3158 -25.3158 -25.2276 -25.2276 -19.0685 -19.0685 -19.0595 -19.0595 -5.7969 -5.7969 -5.7763 -5.7763 -4.7281 -4.7281 -4.2693 -4.2693 -4.0457 -4.0457 -3.7900 -3.7900 -3.5965 -3.5965 -3.4859 -3.4859 -3.3803 -3.3803 -3.2907 -3.2907 -3.1375 -3.1375 -3.0621 -3.0621 3.5960 3.5960 3.8769 3.8769 4.3882 4.3882 4.6120 4.6120 4.6683 4.6683 4.8057 4.8057 5.0664 5.0664 5.3187 5.3187 5.3568 5.3568 5.6577 5.6577 5.9169 5.9169 6.5366 6.5366 6.6400 6.6400 6.6781 6.6781 6.8350 6.8350 7.2712 7.2712 7.5897 7.5897 7.8663 7.8663 8.6377 8.6377 9.3594 9.3594 9.4303 9.4303 9.4677 9.4677 9.7507 9.7507 10.4400 10.4400 10.7051 10.7051 11.0060 11.0060 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 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 0.2887-0.5848 ( 9736 PWs) bands (ev): -49.2930 -49.2930 -49.2930 -49.2930 -25.9879 -25.9879 -25.9879 -25.9879 -25.3359 -25.3359 -25.3359 -25.3359 -25.3266 -25.3266 -25.3266 -25.3266 -19.0636 -19.0636 -19.0636 -19.0636 -5.7995 -5.7995 -5.7995 -5.7995 -4.5028 -4.5028 -4.5028 -4.5028 -3.9066 -3.9066 -3.9066 -3.9066 -3.5974 -3.5974 -3.5974 -3.5974 -3.2805 -3.2805 -3.2805 -3.2805 -3.1136 -3.1136 -3.1136 -3.1136 3.9986 3.9986 3.9986 3.9986 4.4040 4.4040 4.4040 4.4040 4.7627 4.7627 4.7627 4.7627 5.3056 5.3056 5.3056 5.3056 5.5454 5.5454 5.5454 5.5454 5.5586 5.5586 5.5586 5.5586 7.0341 7.0341 7.0341 7.0341 7.2296 7.2296 7.2296 7.2296 7.7369 7.7369 7.7369 7.7369 9.2944 9.2944 9.2944 9.2944 9.5203 9.5203 9.5203 9.5203 9.5736 9.5736 9.5736 9.5736 11.2048 11.2048 11.2048 11.2048 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 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 = 0.0000-0.5774 0.0000 ( 9784 PWs) bands (ev): -49.3154 -49.3154 -49.2704 -49.2704 -26.0488 -26.0488 -25.9580 -25.9580 -25.4349 -25.4349 -25.3643 -25.3643 -25.3074 -25.3074 -25.1821 -25.1821 -19.0670 -19.0670 -19.0614 -19.0614 -5.8343 -5.8343 -5.7962 -5.7962 -4.7848 -4.7848 -4.3289 -4.3289 -4.0359 -4.0359 -3.7317 -3.7317 -3.6700 -3.6700 -3.4387 -3.4387 -3.3298 -3.3298 -3.1859 -3.1859 -3.1739 -3.1739 -2.8822 -2.8822 3.5842 3.5842 3.7213 3.7213 4.5159 4.5159 4.7155 4.7155 4.7630 4.7630 4.9125 4.9125 5.1879 5.1879 5.2501 5.2501 5.6291 5.6291 5.6596 5.6596 5.6691 5.6691 5.9553 5.9553 5.9800 5.9800 6.1063 6.1063 6.5066 6.5066 7.4460 7.4460 7.6695 7.6695 7.8371 7.8371 8.0727 8.0727 9.4250 9.4250 9.4324 9.4324 9.4719 9.4719 10.0554 10.0554 10.7399 10.7399 10.9114 10.9114 10.9604 10.9604 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 0.0606 0.0606 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 = 0.0000-0.5774 0.2924 ( 9758 PWs) bands (ev): -49.3089 -49.3089 -49.2770 -49.2770 -26.0272 -26.0272 -25.9641 -25.9641 -25.4074 -25.4074 -25.3560 -25.3560 -25.3158 -25.3158 -25.2276 -25.2276 -19.0658 -19.0658 -19.0618 -19.0618 -5.8330 -5.8330 -5.8058 -5.8058 -4.7088 -4.7088 -4.3398 -4.3398 -4.1487 -4.1487 -3.8097 -3.8097 -3.6094 -3.6094 -3.5091 -3.5091 -3.2968 -3.2968 -3.1513 -3.1513 -3.0897 -3.0897 -2.9212 -2.9212 3.6934 3.6934 4.1592 4.1592 4.5666 4.5666 4.5789 4.5789 4.7535 4.7535 4.7732 4.7732 4.9973 4.9973 5.1852 5.1852 5.2670 5.2670 5.7315 5.7315 5.7775 5.7775 5.8482 5.8482 6.5101 6.5101 6.5515 6.5515 6.7251 6.7251 6.8427 6.8427 7.2574 7.2574 7.7598 7.7598 8.8371 8.8371 9.3870 9.3870 9.4943 9.4943 9.5115 9.5115 9.9615 9.9615 10.3721 10.3721 10.5842 10.5842 11.2495 11.2495 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 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 = 0.0000-0.5774-0.5848 ( 9768 PWs) bands (ev): -49.2930 -49.2930 -49.2930 -49.2930 -25.9879 -25.9879 -25.9879 -25.9879 -25.3360 -25.3360 -25.3360 -25.3360 -25.3267 -25.3267 -25.3267 -25.3267 -19.0634 -19.0634 -19.0634 -19.0634 -5.8263 -5.8263 -5.8263 -5.8263 -4.5034 -4.5034 -4.5034 -4.5034 -4.0271 -4.0271 -4.0271 -4.0271 -3.6352 -3.6352 -3.6352 -3.6352 -3.1770 -3.1770 -3.1770 -3.1770 -2.9552 -2.9552 -2.9552 -2.9552 4.0034 4.0034 4.0034 4.0034 4.5842 4.5842 4.5842 4.5842 4.8766 4.8766 4.8766 4.8766 5.1905 5.1905 5.1905 5.1905 5.5131 5.5131 5.5131 5.5131 5.5866 5.5866 5.5866 5.5866 6.5942 6.5942 6.5942 6.5942 6.6426 6.6426 6.6426 6.6426 7.6690 7.6690 7.6690 7.6690 9.2642 9.2642 9.2642 9.2642 9.6607 9.6607 9.6607 9.6607 9.8243 9.8243 9.8243 9.8243 10.7319 10.7319 10.7319 10.7319 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 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 = 0.2500 0.4330-0.0000 ( 9777 PWs) bands (ev): -49.3155 -49.3155 -49.2704 -49.2704 -26.0488 -26.0488 -25.9581 -25.9581 -25.4349 -25.4349 -25.3644 -25.3644 -25.3074 -25.3074 -25.1821 -25.1821 -19.0671 -19.0671 -19.0614 -19.0614 -5.8375 -5.8375 -5.7905 -5.7905 -4.7850 -4.7850 -4.3571 -4.3571 -4.0582 -4.0582 -3.7353 -3.7353 -3.5288 -3.5288 -3.4706 -3.4706 -3.3635 -3.3635 -3.2143 -3.2143 -3.0868 -3.0868 -2.9697 -2.9697 3.7193 3.7193 3.8791 3.8791 4.0145 4.0145 4.6341 4.6341 4.8825 4.8825 5.0217 5.0217 5.2019 5.2019 5.2351 5.2351 5.6470 5.6470 5.6587 5.6587 5.6734 5.6734 5.8409 5.8409 6.2383 6.2383 6.3221 6.3221 6.4689 6.4689 7.1126 7.1126 7.4898 7.4898 7.8311 7.8311 8.2229 8.2229 9.4265 9.4265 9.4337 9.4337 9.6086 9.6086 9.9068 9.9068 10.7398 10.7398 10.8361 10.8361 10.9379 10.9379 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 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 = 0.2500 0.4330 0.2924 ( 9775 PWs) bands (ev): -49.3089 -49.3089 -49.2770 -49.2770 -26.0272 -26.0272 -25.9642 -25.9642 -25.4074 -25.4074 -25.3561 -25.3561 -25.3158 -25.3158 -25.2276 -25.2276 -19.0658 -19.0658 -19.0618 -19.0618 -5.8299 -5.8299 -5.8061 -5.8061 -4.7154 -4.7154 -4.3634 -4.3634 -4.1524 -4.1524 -3.8210 -3.8210 -3.5451 -3.5451 -3.4469 -3.4469 -3.3017 -3.3017 -3.1650 -3.1650 -3.1252 -3.1252 -2.9563 -2.9563 4.0079 4.0079 4.0201 4.0201 4.2627 4.2627 4.6155 4.6155 4.6480 4.6480 4.7376 4.7376 5.1621 5.1621 5.2035 5.2035 5.3604 5.3604 5.4471 5.4471 6.0071 6.0071 6.1477 6.1477 6.1789 6.1789 6.5779 6.5779 6.8461 6.8461 7.0139 7.0139 7.2260 7.2260 7.3603 7.3603 8.9604 8.9604 9.4121 9.4121 9.4754 9.4754 9.5796 9.5796 9.8438 9.8438 10.5055 10.5055 10.6337 10.6337 10.9212 10.9212 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 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 = 0.2500 0.4330-0.5848 ( 9752 PWs) bands (ev): -49.2930 -49.2930 -49.2930 -49.2930 -25.9879 -25.9879 -25.9879 -25.9879 -25.3359 -25.3359 -25.3359 -25.3359 -25.3267 -25.3267 -25.3267 -25.3267 -19.0634 -19.0634 -19.0634 -19.0634 -5.8253 -5.8253 -5.8239 -5.8239 -4.5495 -4.5495 -4.4603 -4.4603 -4.1694 -4.1694 -3.9444 -3.9444 -3.5714 -3.5714 -3.4845 -3.4845 -3.3326 -3.3326 -3.1503 -3.1503 -3.0370 -3.0370 -2.9046 -2.9046 4.2019 4.2019 4.2029 4.2029 4.3494 4.3494 4.3559 4.3559 4.8682 4.8682 4.8865 4.8865 5.0601 5.0601 5.0630 5.0630 5.5747 5.5747 5.5873 5.5873 5.6759 5.6759 5.6876 5.6876 6.5375 6.5375 6.5392 6.5392 6.9062 6.9062 6.9297 6.9297 7.3559 7.3559 7.3725 7.3725 9.3439 9.3439 9.3711 9.3711 9.6107 9.6107 9.6221 9.6221 9.7822 9.7822 9.7894 9.7894 10.9485 10.9485 10.9547 10.9547 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 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 8.0354 ev ! total energy = -491.88342492 Ry Harris-Foulkes estimate = -491.88342481 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -179.05133661 Ry hartree contribution = 120.74274856 Ry xc contribution = -108.52080741 Ry ewald contribution = -325.05377977 Ry smearing contrib. (-TS) = -0.00024970 Ry convergence has been achieved in 12 iterations Writing output data file BaTiS3.save init_run : 10.68s CPU 17.60s WALL ( 1 calls) electrons : 231.92s CPU 237.36s WALL ( 1 calls) Called by init_run: wfcinit : 4.39s CPU 5.51s WALL ( 1 calls) potinit : 0.69s CPU 1.92s WALL ( 1 calls) Called by electrons: c_bands : 161.83s CPU 165.03s WALL ( 13 calls) sum_band : 44.13s CPU 44.77s WALL ( 13 calls) v_of_rho : 0.62s CPU 1.30s WALL ( 13 calls) v_h : 0.04s CPU 0.04s WALL ( 13 calls) v_xc : 0.58s CPU 0.99s WALL ( 13 calls) newd : 26.52s CPU 26.72s WALL ( 13 calls) mix_rho : 0.64s CPU 1.42s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.45s WALL ( 324 calls) cegterg : 153.83s CPU 156.77s WALL ( 156 calls) Called by sum_band: sum_band:bec : 2.95s CPU 3.01s WALL ( 156 calls) addusdens : 12.59s CPU 12.61s WALL ( 13 calls) Called by *egterg: h_psi : 90.45s CPU 91.87s WALL ( 620 calls) s_psi : 13.30s CPU 13.40s WALL ( 620 calls) g_psi : 0.12s CPU 0.13s WALL ( 452 calls) cdiaghg : 30.71s CPU 31.80s WALL ( 596 calls) cegterg:over : 9.72s CPU 9.63s WALL ( 452 calls) cegterg:upda : 2.96s CPU 3.05s WALL ( 452 calls) cegterg:last : 1.68s CPU 1.70s WALL ( 156 calls) Called by h_psi: h_psi:vloc : 66.08s CPU 66.48s WALL ( 620 calls) h_psi:vnl : 24.08s CPU 25.05s WALL ( 620 calls) add_vuspsi : 10.31s CPU 10.67s WALL ( 620 calls) General routines calbec : 20.34s CPU 20.87s WALL ( 776 calls) fft : 2.87s CPU 3.92s WALL ( 397 calls) ffts : 0.55s CPU 0.55s WALL ( 104 calls) fftw : 73.99s CPU 74.11s WALL ( 176168 calls) interpolate : 1.98s CPU 2.00s WALL ( 104 calls) Parallel routines fft_scatter : 46.03s CPU 45.44s WALL ( 176669 calls) PWSCF : 4m13.44s CPU 4m53.50s WALL This run was terminated on: 15: 4:13 23Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=