Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:40:21 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 30 8 1606 970 142 Max 43 31 9 1611 989 149 Sum 3067 2221 613 115767 70573 10417 bravais-lattice index = 14 lattice parameter (alat) = 12.9087 a.u. unit-cell volume = 1571.8811 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 12.908718 celldm(2)= 1.000000 celldm(3)= 0.843800 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 0.843800 ) 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 1.185115 ) PseudoPot. # 1 for S read from file: /users/gautes/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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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. # 3 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Nb 13.00 92.90640 Nb( 1.00) Ba 10.00 137.32700 Ba( 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 ) ( -0.4219002 ) 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 ) ( -0.4219002 ) 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 ) ( -0.4219002 ) 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 ) ( -0.4219002 ) 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 ) ( -0.4219002 ) 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 ) ( -0.4219002 ) 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 ) ( -0.4219002 ) 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 ) ( -0.4219002 ) 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 ) ( -0.4219002 ) 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 ) ( -0.4219002 ) 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 ) ( -0.4219002 ) 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 ) ( -0.4219002 ) 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= 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 0.2962786), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5925573), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2962786), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5925573), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2962786), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5925573), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2962786), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5925573), 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: 115767 G-vectors FFT dimensions: ( 72, 72, 60) Smooth grid: 70573 G-vectors FFT dimensions: ( 60, 60, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 264, 98) NL pseudopotentials 0.69 Mb ( 132, 342) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1609) G-vector shells 0.01 Mb ( 804) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.58 Mb ( 264, 392) Each subspace H/S matrix 0.06 Mb ( 65, 65) Each matrix 1.02 Mb ( 342, 2, 98) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 81.96308, renormalised to 82.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 15.1 secs per-process dynamical memory: 63.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.96E-04, avg # of iterations = 2.3 total cpu time spent up to now is 24.7 secs total energy = -488.20276990 Ry Harris-Foulkes estimate = -488.52312327 Ry estimated scf accuracy < 0.49142450 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-04, avg # of iterations = 3.3 total cpu time spent up to now is 30.4 secs total energy = -488.25463246 Ry Harris-Foulkes estimate = -488.46832819 Ry estimated scf accuracy < 0.40113296 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-04, avg # of iterations = 3.7 total cpu time spent up to now is 35.7 secs total energy = -488.33505022 Ry Harris-Foulkes estimate = -488.43821486 Ry estimated scf accuracy < 0.34196716 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-04, avg # of iterations = 2.9 total cpu time spent up to now is 40.2 secs total energy = -488.37901325 Ry Harris-Foulkes estimate = -488.37950847 Ry estimated scf accuracy < 0.00277664 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-06, avg # of iterations = 7.6 total cpu time spent up to now is 48.8 secs total energy = -488.38113014 Ry Harris-Foulkes estimate = -488.38141780 Ry estimated scf accuracy < 0.00116841 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 2.2 total cpu time spent up to now is 52.9 secs total energy = -488.38117324 Ry Harris-Foulkes estimate = -488.38121493 Ry estimated scf accuracy < 0.00012853 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 3.5 total cpu time spent up to now is 57.9 secs total energy = -488.38120463 Ry Harris-Foulkes estimate = -488.38120865 Ry estimated scf accuracy < 0.00001183 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 2.8 total cpu time spent up to now is 62.5 secs total energy = -488.38120708 Ry Harris-Foulkes estimate = -488.38120713 Ry estimated scf accuracy < 0.00000026 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-10, avg # of iterations = 4.0 total cpu time spent up to now is 68.3 secs total energy = -488.38120719 Ry Harris-Foulkes estimate = -488.38120719 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-11, avg # of iterations = 2.7 total cpu time spent up to now is 72.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8827 PWs) bands (ev): -46.3326 -46.3326 -46.2333 -46.2333 -23.9813 -23.9813 -23.8114 -23.8114 -22.0168 -22.0168 -21.8950 -21.8950 -21.7501 -21.7501 -21.3927 -21.3927 -18.4615 -18.4615 -18.4458 -18.4458 -5.1492 -5.1492 -5.0699 -5.0699 -4.1969 -4.1969 -3.3884 -3.3884 -3.2588 -3.2588 -3.2482 -3.2482 -3.1184 -3.1184 -2.8824 -2.8824 -2.8609 -2.8609 -2.7766 -2.7766 -2.6576 -2.6576 -2.5148 -2.5148 3.5145 3.5145 4.3577 4.3577 4.5628 4.5628 4.6218 4.6218 5.3372 5.3372 5.6078 5.6078 5.6313 5.6313 6.1408 6.1408 6.2000 6.2000 6.3920 6.3920 6.4385 6.4385 6.5326 6.5326 6.5547 6.5547 7.5447 7.5447 7.5686 7.5686 8.2249 8.2249 8.4697 8.4697 8.5453 8.5453 8.7998 8.7998 9.7646 9.7646 9.7912 9.7912 10.2248 10.2248 10.2604 10.2604 11.4490 11.4490 11.5163 11.5163 12.7796 12.7796 12.9080 12.9080 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 0.9999 0.9999 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 0.2963 ( 8796 PWs) bands (ev): -46.3180 -46.3180 -46.2479 -46.2479 -23.9453 -23.9453 -23.8262 -23.8262 -21.9437 -21.9437 -21.8740 -21.8740 -21.7716 -21.7716 -21.5019 -21.5019 -18.4588 -18.4588 -18.4477 -18.4477 -5.1513 -5.1513 -5.1059 -5.1059 -4.0743 -4.0743 -3.4824 -3.4824 -3.2845 -3.2845 -3.1901 -3.1901 -3.0090 -3.0090 -2.9753 -2.9753 -2.8311 -2.8311 -2.7312 -2.7312 -2.6627 -2.6627 -2.6438 -2.6438 3.8919 3.8919 4.4436 4.4436 4.7307 4.7307 4.8049 4.8049 5.3826 5.3826 5.4191 5.4191 5.4838 5.4838 5.6765 5.6765 5.7086 5.7086 6.2492 6.2492 6.2545 6.2545 6.8976 6.8976 7.3954 7.3954 7.4427 7.4427 7.7175 7.7175 8.4484 8.4484 8.5430 8.5430 8.5654 8.5654 8.5864 8.5864 9.8624 9.8624 9.8920 9.8920 10.2564 10.2564 10.2746 10.2746 11.7220 11.7220 11.9373 11.9373 11.9412 11.9412 12.8453 12.8454 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 0.9881 0.9881 0.9043 0.9043 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 0.0000-0.5926 ( 8784 PWs) bands (ev): -46.2831 -46.2831 -46.2831 -46.2831 -23.8750 -23.8750 -23.8750 -23.8750 -21.8232 -21.8232 -21.8232 -21.8232 -21.7409 -21.7409 -21.7409 -21.7409 -18.4528 -18.4528 -18.4528 -18.4528 -5.1459 -5.1459 -5.1459 -5.1459 -3.8088 -3.8088 -3.8088 -3.8088 -3.1035 -3.1035 -3.1035 -3.1035 -2.9049 -2.9049 -2.9049 -2.9049 -2.8820 -2.8820 -2.8820 -2.8820 -2.7383 -2.7383 -2.7383 -2.7383 4.5606 4.5606 4.5606 4.5606 5.0988 5.0988 5.0988 5.0988 5.1849 5.1849 5.1849 5.1849 5.6825 5.6825 5.6825 5.6825 5.6851 5.6851 5.6851 5.6851 5.7447 5.7447 5.7447 5.7447 8.1102 8.1102 8.1102 8.1102 8.3557 8.3557 8.3557 8.3557 8.4196 8.4196 8.4196 8.4196 9.8914 9.8914 9.8914 9.8914 10.0395 10.0395 10.0395 10.0395 10.0888 10.0888 10.0888 10.0888 12.2957 12.2957 12.2984 12.3015 12.3035 12.3035 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 0.9078 0.9078 0.9078 0.9078 0.0002 0.0002 0.0002 0.0002 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 ( 8819 PWs) bands (ev): -46.3324 -46.3324 -46.2334 -46.2334 -23.9813 -23.9813 -23.8114 -23.8114 -22.0168 -22.0168 -21.8950 -21.8950 -21.7501 -21.7501 -21.3927 -21.3927 -18.4593 -18.4593 -18.4477 -18.4477 -5.1630 -5.1630 -5.1311 -5.1311 -4.1652 -4.1652 -3.5433 -3.5433 -3.3659 -3.3659 -3.1042 -3.1042 -3.0552 -3.0552 -2.9749 -2.9749 -2.9561 -2.9561 -2.6198 -2.6198 -2.5302 -2.5302 -2.3859 -2.3859 3.8141 3.8141 4.3014 4.3014 4.3240 4.3240 4.6806 4.6806 5.3693 5.3693 5.6607 5.6607 5.6865 5.6865 5.9460 5.9460 6.0698 6.0698 6.1331 6.1331 6.2276 6.2276 6.6999 6.6999 6.8070 6.8070 7.0490 7.0490 7.1809 7.1809 8.2149 8.2149 8.2639 8.2639 8.3286 8.3286 8.4722 8.4722 9.9661 9.9661 10.2959 10.2959 10.3194 10.3194 10.5407 10.5407 11.6928 11.6928 11.7706 11.7706 12.6548 12.6548 12.7578 12.7578 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 0.0391 0.0391 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 0.2963 ( 8831 PWs) bands (ev): -46.3181 -46.3181 -46.2481 -46.2481 -23.9453 -23.9453 -23.8262 -23.8262 -21.9437 -21.9437 -21.8741 -21.8741 -21.7717 -21.7717 -21.5019 -21.5019 -18.4572 -18.4572 -18.4490 -18.4490 -5.1686 -5.1686 -5.1473 -5.1473 -4.0564 -4.0564 -3.6144 -3.6144 -3.3950 -3.3950 -3.1666 -3.1666 -3.0209 -3.0209 -2.9364 -2.9364 -2.8274 -2.8274 -2.6856 -2.6856 -2.5278 -2.5278 -2.4632 -2.4632 4.1195 4.1195 4.3849 4.3849 4.7792 4.7792 4.8750 4.8750 5.1653 5.1653 5.2936 5.2936 5.4112 5.4112 5.6271 5.6271 5.8158 5.8158 6.1561 6.1561 6.3476 6.3476 7.0219 7.0219 7.1367 7.1367 7.1512 7.1512 7.3278 7.3278 7.7786 7.7786 8.1479 8.1479 8.3692 8.3692 9.0034 9.0034 10.0150 10.0150 10.2323 10.2323 10.3263 10.3263 10.5387 10.5387 11.7564 11.7564 11.9686 11.9686 12.1869 12.1869 12.7125 12.7125 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 0.0011 0.0011 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 0.2887-0.5926 ( 8830 PWs) bands (ev): -46.2832 -46.2832 -46.2832 -46.2832 -23.8750 -23.8750 -23.8750 -23.8750 -21.8232 -21.8232 -21.8232 -21.8232 -21.7409 -21.7409 -21.7409 -21.7409 -18.4527 -18.4527 -18.4527 -18.4527 -5.1698 -5.1698 -5.1698 -5.1698 -3.8231 -3.8231 -3.8231 -3.8231 -3.2757 -3.2757 -3.2757 -3.2757 -2.9826 -2.9826 -2.9826 -2.9826 -2.7261 -2.7261 -2.7261 -2.7261 -2.5355 -2.5355 -2.5355 -2.5355 4.7001 4.7001 4.7001 4.7001 4.8623 4.8623 4.8623 4.8623 5.1975 5.1975 5.1975 5.1975 5.6308 5.6308 5.6308 5.6308 5.7006 5.7006 5.7006 5.7006 5.9605 5.9605 5.9605 5.9605 7.5534 7.5534 7.5534 7.5534 7.8356 7.8356 7.8356 7.8356 8.3184 8.3184 8.3184 8.3184 9.9378 9.9378 9.9378 9.9378 10.2516 10.2516 10.2516 10.2516 10.3611 10.3611 10.3611 10.3611 12.4614 12.4614 12.4614 12.4614 12.6826 12.6826 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 0.2458 0.2458 0.2458 0.2458 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 ( 8806 PWs) bands (ev): -46.3323 -46.3323 -46.2335 -46.2335 -23.9813 -23.9813 -23.8114 -23.8114 -22.0168 -22.0168 -21.8950 -21.8950 -21.7501 -21.7501 -21.3927 -21.3927 -18.4557 -18.4557 -18.4508 -18.4508 -5.2004 -5.2004 -5.1622 -5.1622 -4.1358 -4.1358 -3.6303 -3.6303 -3.3467 -3.3467 -3.2983 -3.2983 -3.0694 -3.0694 -2.9560 -2.9560 -2.7423 -2.7423 -2.6276 -2.6276 -2.4465 -2.4465 -2.2449 -2.2449 3.8257 3.8257 4.2614 4.2614 4.6549 4.6549 4.8092 4.8092 5.1980 5.1980 5.5725 5.5725 5.7434 5.7434 5.7755 5.7755 5.9609 5.9609 6.0444 6.0444 6.1674 6.1674 6.2824 6.2824 6.5573 6.5573 7.0466 7.0466 7.1437 7.1437 8.0166 8.0166 8.1864 8.1864 8.2023 8.2023 8.3814 8.3814 10.1495 10.1495 10.3484 10.3484 10.3574 10.3574 11.0136 11.0136 12.0892 12.0892 12.2040 12.2040 12.4933 12.4934 12.7025 12.7025 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 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 0.2963 ( 8834 PWs) bands (ev): -46.3180 -46.3180 -46.2482 -46.2482 -23.9453 -23.9453 -23.8262 -23.8262 -21.9437 -21.9437 -21.8741 -21.8741 -21.7717 -21.7717 -21.5019 -21.5019 -18.4546 -18.4546 -18.4511 -18.4511 -5.1985 -5.1985 -5.1723 -5.1723 -4.0438 -4.0438 -3.6616 -3.6616 -3.5278 -3.5278 -3.2089 -3.2089 -3.0464 -3.0464 -2.8739 -2.8739 -2.7660 -2.7660 -2.5692 -2.5692 -2.4848 -2.4848 -2.3194 -2.3194 4.0877 4.0877 4.7047 4.7047 4.9279 4.9279 4.9945 4.9945 5.0200 5.0200 5.1023 5.1023 5.4322 5.4322 5.4610 5.4610 5.5278 5.5278 6.2579 6.2579 6.5025 6.5025 6.6661 6.6661 7.0233 7.0233 7.0707 7.0707 7.2054 7.2054 7.2699 7.2699 7.8009 7.8009 8.2749 8.2749 9.2426 9.2426 10.1657 10.1657 10.2115 10.2115 10.3996 10.3996 10.8833 10.8833 11.5463 11.5463 12.0233 12.0233 12.7169 12.7169 12.7687 12.7687 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 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 = 0.0000-0.5774-0.5926 ( 8848 PWs) bands (ev): -46.2833 -46.2833 -46.2833 -46.2833 -23.8751 -23.8751 -23.8751 -23.8751 -21.8232 -21.8232 -21.8232 -21.8232 -21.7409 -21.7409 -21.7409 -21.7409 -18.4525 -18.4525 -18.4525 -18.4525 -5.1924 -5.1924 -5.1924 -5.1924 -3.8388 -3.8388 -3.8388 -3.8388 -3.3733 -3.3733 -3.3733 -3.3733 -3.0177 -3.0177 -3.0177 -3.0177 -2.6255 -2.6255 -2.6255 -2.6255 -2.3913 -2.3913 -2.3913 -2.3913 4.5813 4.5813 4.5813 4.5813 4.8835 4.8835 4.8835 4.8835 5.2610 5.2610 5.2610 5.2610 5.7250 5.7250 5.7250 5.7250 5.7516 5.7516 5.7516 5.7516 6.0604 6.0604 6.0604 6.0604 7.1019 7.1019 7.1019 7.1019 7.2670 7.2670 7.2670 7.2670 8.2642 8.2642 8.2642 8.2642 9.8972 9.8972 9.8972 9.8972 10.4875 10.4875 10.4875 10.4875 10.6682 10.6682 10.6682 10.6682 11.9779 11.9779 11.9779 11.9779 12.9064 12.9064 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 0.8652 0.8652 0.8652 0.8652 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 ( 8820 PWs) bands (ev): -46.3323 -46.3323 -46.2335 -46.2335 -23.9813 -23.9813 -23.8114 -23.8114 -22.0168 -22.0168 -21.8950 -21.8950 -21.7501 -21.7501 -21.3927 -21.3927 -18.4558 -18.4558 -18.4507 -18.4507 -5.2026 -5.2026 -5.1579 -5.1579 -4.1317 -4.1317 -3.6857 -3.6857 -3.3950 -3.3950 -3.0934 -3.0934 -3.0758 -3.0758 -3.0611 -3.0611 -2.7440 -2.7440 -2.5743 -2.5743 -2.4024 -2.4024 -2.3413 -2.3413 4.1650 4.1650 4.2049 4.2049 4.2601 4.2601 4.7303 4.7303 5.2913 5.2913 5.5122 5.5122 5.7345 5.7345 5.7651 5.7651 5.9860 5.9860 6.0456 6.0456 6.3522 6.3522 6.4700 6.4700 6.7885 6.7885 6.8939 6.8939 7.0272 7.0272 7.5893 7.5893 8.1166 8.1166 8.3729 8.3729 8.4453 8.4453 10.3184 10.3184 10.3505 10.3505 10.3724 10.3724 10.7927 10.7927 11.9204 11.9204 12.1749 12.1749 12.3548 12.3548 12.9780 12.9780 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 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 0.2963 ( 8827 PWs) bands (ev): -46.3181 -46.3181 -46.2481 -46.2481 -23.9453 -23.9453 -23.8262 -23.8262 -21.9437 -21.9437 -21.8741 -21.8741 -21.7717 -21.7717 -21.5019 -21.5019 -18.4547 -18.4547 -18.4511 -18.4511 -5.1952 -5.1952 -5.1735 -5.1735 -4.0462 -4.0462 -3.7057 -3.7057 -3.5141 -3.5141 -3.1712 -3.1712 -3.0096 -3.0096 -2.9194 -2.9194 -2.7237 -2.7237 -2.5480 -2.5480 -2.5065 -2.5065 -2.3631 -2.3631 4.3533 4.3533 4.4571 4.4571 4.7657 4.7657 4.9936 4.9936 5.0100 5.0100 5.0593 5.0593 5.4055 5.4055 5.4679 5.4679 5.9548 5.9548 6.0530 6.0530 6.6405 6.6405 6.6779 6.6779 6.7356 6.7356 7.0949 7.0949 7.2608 7.2608 7.5388 7.5388 7.8288 7.8288 7.8690 7.8690 9.3985 9.3985 10.2199 10.2199 10.3123 10.3123 10.3464 10.3464 10.7152 10.7152 11.8587 11.8587 11.8704 11.8704 12.2745 12.2745 12.8892 12.8892 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 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 0.4330-0.5926 ( 8850 PWs) bands (ev): -46.2833 -46.2833 -46.2833 -46.2833 -23.8751 -23.8751 -23.8750 -23.8750 -21.8233 -21.8233 -21.8232 -21.8232 -21.7409 -21.7409 -21.7409 -21.7409 -18.4525 -18.4525 -18.4525 -18.4525 -5.1915 -5.1915 -5.1911 -5.1911 -3.8957 -3.8957 -3.7653 -3.7653 -3.5343 -3.5343 -3.2699 -3.2699 -2.9631 -2.9631 -2.9242 -2.9242 -2.7610 -2.7610 -2.5602 -2.5602 -2.4640 -2.4640 -2.3605 -2.3605 4.6386 4.6386 4.6415 4.6415 4.8818 4.8818 4.8881 4.8881 5.2207 5.2207 5.2467 5.2467 5.5187 5.5187 5.5331 5.5331 5.8794 5.8794 5.8811 5.8811 6.0480 6.0480 6.0600 6.0600 7.1059 7.1059 7.1064 7.1064 7.5307 7.5307 7.5615 7.5615 7.9246 7.9246 7.9463 7.9463 10.0085 10.0085 10.0892 10.0892 10.3816 10.3816 10.4143 10.4143 10.6091 10.6091 10.6321 10.6321 12.2117 12.2117 12.2423 12.2423 12.8983 12.8985 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 0.0018 0.0018 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 9.9225 ev ! total energy = -488.38120719 Ry Harris-Foulkes estimate = -488.38120719 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -147.08602855 Ry hartree contribution = 107.70690508 Ry xc contribution = -108.70588297 Ry ewald contribution = -340.29583767 Ry smearing contrib. (-TS) = -0.00036308 Ry convergence has been achieved in 10 iterations Writing output data file BaNbS3.save init_run : 2.01s CPU 2.12s WALL ( 1 calls) electrons : 56.97s CPU 57.77s WALL ( 1 calls) Called by init_run: wfcinit : 1.53s CPU 1.56s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 47.39s CPU 48.01s WALL ( 11 calls) sum_band : 7.94s CPU 8.06s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.05s WALL ( 11 calls) newd : 1.68s CPU 1.70s WALL ( 11 calls) mix_rho : 0.03s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.12s WALL ( 276 calls) cegterg : 45.71s CPU 46.20s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.53s CPU 1.54s WALL ( 132 calls) addusdens : 0.74s CPU 0.75s WALL ( 11 calls) Called by *egterg: h_psi : 28.76s CPU 29.19s WALL ( 614 calls) s_psi : 2.68s CPU 2.64s WALL ( 614 calls) g_psi : 0.06s CPU 0.03s WALL ( 470 calls) cdiaghg : 11.73s CPU 11.73s WALL ( 590 calls) cegterg:over : 1.51s CPU 1.58s WALL ( 470 calls) cegterg:upda : 1.00s CPU 1.02s WALL ( 470 calls) cegterg:last : 0.38s CPU 0.37s WALL ( 132 calls) cdiaghg:chol : 0.56s CPU 0.54s WALL ( 590 calls) cdiaghg:inve : 0.40s CPU 0.38s WALL ( 590 calls) cdiaghg:para : 0.73s CPU 0.76s WALL ( 1180 calls) Called by h_psi: h_psi:vloc : 23.36s CPU 23.79s WALL ( 614 calls) h_psi:vnl : 5.34s CPU 5.34s WALL ( 614 calls) add_vuspsi : 2.88s CPU 2.90s WALL ( 614 calls) General routines calbec : 3.38s CPU 3.36s WALL ( 746 calls) fft : 0.14s CPU 0.13s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 26.81s CPU 27.37s WALL ( 165008 calls) interpolate : 0.05s CPU 0.06s WALL ( 88 calls) Parallel routines fft_scatter : 17.19s CPU 17.59s WALL ( 165431 calls) PWSCF : 1m 3.68s CPU 1m16.46s WALL This run was terminated on: 22:41:38 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=