Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:45:29 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 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 28 8 1590 852 126 Max 43 29 9 1597 877 132 Sum 3055 2053 583 114687 62097 9271 bravais-lattice index = 14 lattice parameter (alat) = 12.9371 a.u. unit-cell volume = 1573.3138 (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 = 44.0000 Ry charge density cutoff = 265.0000 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)= 12.937064 celldm(2)= 1.000000 celldm(3)= 0.839030 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 0.839030 ) 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 1.191852 ) 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 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. # 3 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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) Ta 13.00 180.94790 Ta( 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 ) ( -0.4195150 ) 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 ) ( -0.4195150 ) 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 ) ( -0.4195150 ) 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 ) ( -0.4195150 ) 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 ) ( -0.4195150 ) 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 ) ( -0.4195150 ) 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 ) ( -0.4195150 ) 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 ) ( -0.4195150 ) 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 ) ( -0.4195150 ) 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 ) ( -0.4195150 ) 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 ) ( -0.4195150 ) 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 ) ( -0.4195150 ) 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 0.2979631), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5959262), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2979631), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5959262), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2979631), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5959262), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2979631), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5959262), 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: 114687 G-vectors FFT dimensions: ( 72, 72, 60) Smooth grid: 62097 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 222, 98) NL pseudopotentials 0.58 Mb ( 111, 342) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1592) G-vector shells 0.01 Mb ( 803) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.33 Mb ( 222, 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) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 81.96407, renormalised to 82.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 62.8 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.21E-04, avg # of iterations = 2.0 total cpu time spent up to now is 17.9 secs total energy = -533.25916144 Ry Harris-Foulkes estimate = -533.66817237 Ry estimated scf accuracy < 0.59343548 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-04, avg # of iterations = 3.8 total cpu time spent up to now is 25.6 secs total energy = -533.13029932 Ry Harris-Foulkes estimate = -533.74967436 Ry estimated scf accuracy < 1.48698448 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-04, avg # of iterations = 4.9 total cpu time spent up to now is 33.2 secs total energy = -533.46163603 Ry Harris-Foulkes estimate = -533.56598171 Ry estimated scf accuracy < 0.32694426 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-04, avg # of iterations = 3.8 total cpu time spent up to now is 38.9 secs total energy = -533.50101918 Ry Harris-Foulkes estimate = -533.50385324 Ry estimated scf accuracy < 0.00831894 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 7.1 total cpu time spent up to now is 48.3 secs total energy = -533.50441685 Ry Harris-Foulkes estimate = -533.50480580 Ry estimated scf accuracy < 0.00151154 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 2.8 total cpu time spent up to now is 53.4 secs total energy = -533.50443880 Ry Harris-Foulkes estimate = -533.50452386 Ry estimated scf accuracy < 0.00023571 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-07, avg # of iterations = 3.3 total cpu time spent up to now is 59.4 secs total energy = -533.50449542 Ry Harris-Foulkes estimate = -533.50449979 Ry estimated scf accuracy < 0.00001102 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 3.7 total cpu time spent up to now is 65.7 secs total energy = -533.50449844 Ry Harris-Foulkes estimate = -533.50449852 Ry estimated scf accuracy < 0.00000036 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-10, avg # of iterations = 3.2 total cpu time spent up to now is 71.5 secs total energy = -533.50449850 Ry Harris-Foulkes estimate = -533.50449852 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-11, avg # of iterations = 2.9 total cpu time spent up to now is 77.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7757 PWs) bands (ev): -58.9811 -58.9811 -58.9323 -58.9323 -31.9187 -31.9187 -31.7992 -31.7992 -23.4448 -23.4448 -23.3028 -23.3028 -23.1620 -23.1620 -22.8266 -22.8266 -18.3664 -18.3664 -18.3506 -18.3506 -5.0562 -5.0562 -4.9784 -4.9784 -4.3896 -4.3896 -3.3193 -3.3193 -3.1872 -3.1872 -3.1728 -3.1728 -3.0764 -3.0764 -2.8454 -2.8454 -2.8217 -2.8217 -2.7050 -2.7050 -2.6544 -2.6544 -2.4437 -2.4437 3.1088 3.1088 4.0325 4.0325 4.6255 4.6255 4.7205 4.7205 5.2049 5.2049 5.7204 5.7204 5.8008 5.8008 6.0577 6.0577 6.2407 6.2407 6.3548 6.3548 6.5016 6.5016 6.6537 6.6537 6.6873 6.6873 7.6320 7.6320 7.7774 7.7774 8.2382 8.2382 8.4907 8.4907 8.5893 8.5893 8.8867 8.8867 10.0030 10.0030 10.1312 10.1312 10.8377 10.8377 10.9693 10.9693 11.8240 11.8241 12.1369 12.1369 12.9818 12.9818 13.0910 13.0911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2980 ( 7757 PWs) bands (ev): -58.9740 -58.9740 -58.9394 -58.9394 -31.9000 -31.9000 -31.8158 -31.8158 -23.3612 -23.3612 -23.2826 -23.2826 -23.1828 -23.1828 -22.9248 -22.9248 -18.3636 -18.3636 -18.3525 -18.3525 -5.0598 -5.0598 -5.0213 -5.0213 -4.2160 -4.2160 -3.4461 -3.4461 -3.2099 -3.2099 -3.1105 -3.1105 -2.9807 -2.9807 -2.9666 -2.9666 -2.7643 -2.7643 -2.7256 -2.7256 -2.6102 -2.6102 -2.5779 -2.5779 3.5016 3.5016 4.1049 4.1049 4.7731 4.7731 4.8993 4.8993 5.3815 5.3815 5.4534 5.4534 5.4966 5.4966 5.7579 5.7579 5.7874 5.7874 6.3226 6.3226 6.3770 6.3770 6.9534 6.9534 7.4287 7.4287 7.5157 7.5157 7.7832 7.7832 8.4713 8.4713 8.6005 8.6005 8.6591 8.6591 8.7987 8.7987 10.1418 10.1418 10.2746 10.2746 10.8283 10.8283 10.8824 10.8824 12.1388 12.1388 12.1564 12.1565 12.2002 12.2002 13.0732 13.0733 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 0.9671 0.9671 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 0.0000-0.5959 ( 7774 PWs) bands (ev): -58.9568 -58.9568 -58.9568 -58.9568 -31.8570 -31.8570 -31.8570 -31.8570 -23.2331 -23.2331 -23.2331 -23.2331 -23.1504 -23.1504 -23.1504 -23.1504 -18.3576 -18.3576 -18.3576 -18.3576 -5.0595 -5.0595 -5.0595 -5.0595 -3.8546 -3.8546 -3.8546 -3.8546 -3.0060 -3.0060 -3.0060 -3.0060 -2.9101 -2.9101 -2.9101 -2.9101 -2.8363 -2.8363 -2.8363 -2.8363 -2.7013 -2.7013 -2.7013 -2.7013 4.1773 4.1773 4.1773 4.1773 5.1003 5.1003 5.1003 5.1003 5.2433 5.2433 5.2433 5.2433 5.7396 5.7396 5.7396 5.7396 5.8212 5.8212 5.8212 5.8212 5.8320 5.8320 5.8320 5.8320 8.1823 8.1823 8.1823 8.1823 8.3559 8.3559 8.3559 8.3559 8.4811 8.4811 8.4811 8.4811 10.2499 10.2499 10.2499 10.2499 10.4414 10.4414 10.4414 10.4414 10.6639 10.6639 10.6639 10.6639 12.4158 12.4158 12.4158 12.4159 12.4159 12.4159 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 0.9945 0.9945 0.9945 0.9945 0.0001 0.0001 0.0001 0.0001 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 ( 7772 PWs) bands (ev): -58.9812 -58.9812 -58.9323 -58.9323 -31.9186 -31.9186 -31.7992 -31.7992 -23.4448 -23.4448 -23.3029 -23.3029 -23.1620 -23.1620 -22.8267 -22.8267 -18.3641 -18.3641 -18.3525 -18.3525 -5.0780 -5.0780 -5.0524 -5.0524 -4.3118 -4.3118 -3.4963 -3.4963 -3.3001 -3.3001 -3.0729 -3.0729 -2.9775 -2.9775 -2.9225 -2.9225 -2.8856 -2.8856 -2.6032 -2.6032 -2.4984 -2.4984 -2.3457 -2.3457 3.4576 3.4576 3.9808 3.9808 4.3487 4.3487 4.7696 4.7696 5.3570 5.3570 5.7593 5.7593 5.8516 5.8516 5.9127 5.9127 6.0212 6.0212 6.1833 6.1833 6.3094 6.3094 6.7400 6.7400 6.8488 6.8488 7.1142 7.1142 7.2809 7.2809 8.2399 8.2399 8.3713 8.3713 8.4138 8.4138 8.5401 8.5401 10.2832 10.2832 10.9053 10.9053 10.9814 10.9814 11.0763 11.0763 12.0586 12.0586 12.3099 12.3099 12.8536 12.8536 12.9705 12.9706 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 0.9400 0.9400 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 0.2980 ( 7762 PWs) bands (ev): -58.9740 -58.9740 -58.9395 -58.9395 -31.9002 -31.9002 -31.8157 -31.8157 -23.3613 -23.3613 -23.2825 -23.2825 -23.1829 -23.1829 -22.9248 -22.9248 -18.3620 -18.3620 -18.3538 -18.3538 -5.0819 -5.0819 -5.0643 -5.0643 -4.1710 -4.1710 -3.5686 -3.5686 -3.3461 -3.3461 -3.1112 -3.1112 -2.9831 -2.9831 -2.8967 -2.8967 -2.7848 -2.7848 -2.6649 -2.6649 -2.4813 -2.4813 -2.4234 -2.4234 3.7956 3.7956 4.1669 4.1669 4.6926 4.6926 4.9483 4.9483 5.2031 5.2031 5.3329 5.3330 5.4841 5.4841 5.6955 5.6955 5.8565 5.8565 6.1657 6.1657 6.4239 6.4239 7.0689 7.0689 7.1556 7.1556 7.2210 7.2210 7.3917 7.3917 7.8249 7.8249 8.2373 8.2373 8.4107 8.4107 9.2392 9.2392 10.3737 10.3737 10.8014 10.8014 10.9141 10.9141 10.9917 10.9917 12.1123 12.1123 12.4283 12.4283 12.5136 12.5136 13.0079 13.0079 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 0.0198 0.0198 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 0.2887-0.5959 ( 7730 PWs) bands (ev): -58.9567 -58.9567 -58.9567 -58.9567 -31.8569 -31.8569 -31.8569 -31.8569 -23.2330 -23.2330 -23.2330 -23.2330 -23.1503 -23.1503 -23.1503 -23.1503 -18.3575 -18.3575 -18.3575 -18.3575 -5.0830 -5.0830 -5.0830 -5.0830 -3.8455 -3.8455 -3.8455 -3.8455 -3.2317 -3.2317 -3.2317 -3.2317 -2.9742 -2.9742 -2.9742 -2.9742 -2.6795 -2.6795 -2.6795 -2.6795 -2.4916 -2.4916 -2.4916 -2.4916 4.4059 4.4059 4.4059 4.4059 4.8942 4.8942 4.8942 4.8942 5.2390 5.2390 5.2390 5.2390 5.6184 5.6184 5.6184 5.6184 5.8226 5.8226 5.8226 5.8226 6.0021 6.0021 6.0021 6.0021 7.6337 7.6337 7.6337 7.6337 7.8528 7.8528 7.8528 7.8528 8.3603 8.3603 8.3603 8.3603 10.3542 10.3542 10.3542 10.3542 10.6563 10.6563 10.6563 10.6563 10.9226 10.9226 10.9226 10.9226 12.7126 12.7126 12.7127 12.7127 12.8969 12.8969 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 0.0780 0.0780 0.0780 0.0780 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 ( 7786 PWs) bands (ev): -58.9812 -58.9812 -58.9323 -58.9323 -31.9186 -31.9186 -31.7993 -31.7993 -23.4448 -23.4448 -23.3029 -23.3029 -23.1620 -23.1620 -22.8268 -22.8268 -18.3606 -18.3606 -18.3556 -18.3556 -5.1418 -5.1418 -5.0690 -5.0690 -4.2432 -4.2432 -3.5994 -3.5994 -3.2736 -3.2736 -3.2699 -3.2699 -2.9915 -2.9915 -2.9005 -2.9005 -2.6903 -2.6903 -2.6033 -2.6033 -2.4330 -2.4330 -2.2156 -2.2156 3.6985 3.6985 3.9266 3.9266 4.4837 4.4837 4.9029 4.9029 5.2826 5.2826 5.5002 5.5002 5.8637 5.8637 5.8680 5.8680 5.9559 5.9559 6.0832 6.0832 6.2755 6.2755 6.3288 6.3288 6.6124 6.6124 6.9769 6.9769 7.1906 7.1906 8.1157 8.1157 8.1814 8.1814 8.3938 8.3938 8.4342 8.4342 10.5226 10.5226 11.0763 11.0763 11.0976 11.0976 11.5425 11.5425 12.4203 12.4203 12.6974 12.6974 12.9102 12.9102 13.1018 13.1026 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 0.2980 ( 7760 PWs) bands (ev): -58.9740 -58.9740 -58.9395 -58.9395 -31.9002 -31.9002 -31.8156 -31.8156 -23.3614 -23.3614 -23.2825 -23.2825 -23.1830 -23.1830 -22.9247 -22.9247 -18.3595 -18.3595 -18.3559 -18.3559 -5.1245 -5.1245 -5.0807 -5.0807 -4.1303 -4.1303 -3.6224 -3.6224 -3.4913 -3.4913 -3.1512 -3.1512 -2.9972 -2.9972 -2.8470 -2.8470 -2.7475 -2.7475 -2.5365 -2.5365 -2.4389 -2.4389 -2.2933 -2.2933 3.9784 3.9784 4.4015 4.4015 4.7861 4.7861 4.9962 4.9962 5.0923 5.0923 5.1776 5.1776 5.4187 5.4187 5.5336 5.5336 5.6381 5.6381 6.3056 6.3056 6.4549 6.4549 6.6204 6.6204 7.1031 7.1031 7.1353 7.1353 7.2230 7.2230 7.3701 7.3701 7.8934 7.8934 8.3165 8.3165 9.4961 9.4961 10.5647 10.5647 10.7812 10.7812 11.0162 11.0162 11.3991 11.3991 11.9943 11.9943 12.5456 12.5456 12.9286 12.9286 13.0136 13.0137 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 = 0.0000-0.5774-0.5959 ( 7736 PWs) bands (ev): -58.9568 -58.9568 -58.9568 -58.9568 -31.8569 -31.8569 -31.8569 -31.8569 -23.2330 -23.2330 -23.2330 -23.2330 -23.1503 -23.1503 -23.1503 -23.1503 -18.3573 -18.3573 -18.3573 -18.3573 -5.1050 -5.1050 -5.1050 -5.1050 -3.8385 -3.8385 -3.8385 -3.8385 -3.3493 -3.3493 -3.3493 -3.3493 -3.0230 -3.0230 -3.0230 -3.0230 -2.5706 -2.5706 -2.5706 -2.5706 -2.3542 -2.3542 -2.3542 -2.3542 4.5390 4.5390 4.5390 4.5390 4.8625 4.8625 4.8625 4.8625 5.3100 5.3100 5.3100 5.3100 5.4959 5.4959 5.4959 5.4959 5.8357 5.8357 5.8357 5.8357 6.0851 6.0851 6.0851 6.0851 7.1888 7.1888 7.1888 7.1888 7.3213 7.3213 7.3213 7.3213 8.3022 8.3022 8.3022 8.3022 10.3389 10.3389 10.3389 10.3389 10.9497 10.9497 10.9497 10.9497 11.2029 11.2029 11.2029 11.2029 12.3845 12.3845 12.3845 12.3846 13.1637 13.1638 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 0.2068 0.2068 0.2068 0.2068 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 ( 7760 PWs) bands (ev): -58.9811 -58.9811 -58.9323 -58.9323 -31.9186 -31.9186 -31.7991 -31.7991 -23.4448 -23.4448 -23.3029 -23.3029 -23.1619 -23.1619 -22.8267 -22.8267 -18.3607 -18.3607 -18.3556 -18.3556 -5.1427 -5.1427 -5.0653 -5.0653 -4.2449 -4.2449 -3.6483 -3.6483 -3.3302 -3.3302 -3.0509 -3.0509 -3.0257 -3.0257 -2.9881 -2.9881 -2.7015 -2.7015 -2.5386 -2.5386 -2.3890 -2.3890 -2.3110 -2.3110 3.9102 3.9102 3.9247 3.9247 4.2325 4.2325 4.7379 4.7379 5.3566 5.3566 5.5645 5.5645 5.8052 5.8052 5.8995 5.8995 5.9393 5.9393 6.0994 6.0994 6.4071 6.4071 6.4638 6.4638 6.8370 6.8370 6.9610 6.9610 7.0318 7.0318 7.6226 7.6226 8.1892 8.1892 8.4193 8.4193 8.5919 8.5919 10.7101 10.7101 11.0847 11.0847 11.0940 11.0940 11.3080 11.3080 12.0920 12.0920 12.6715 12.6715 12.8220 12.8220 13.2967 13.2967 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 0.2980 ( 7758 PWs) bands (ev): -58.9740 -58.9740 -58.9395 -58.9395 -31.9002 -31.9002 -31.8156 -31.8156 -23.3614 -23.3614 -23.2825 -23.2825 -23.1829 -23.1829 -22.9247 -22.9247 -18.3595 -18.3595 -18.3559 -18.3559 -5.1202 -5.1202 -5.0820 -5.0820 -4.1379 -4.1379 -3.6698 -3.6698 -3.4563 -3.4563 -3.1247 -3.1247 -2.9794 -2.9794 -2.8750 -2.8750 -2.6987 -2.6986 -2.5223 -2.5223 -2.4674 -2.4674 -2.3312 -2.3312 4.2068 4.2068 4.3091 4.3091 4.5546 4.5546 4.9572 4.9572 5.0598 5.0598 5.1226 5.1226 5.4860 5.4860 5.5689 5.5689 5.9464 5.9464 6.0556 6.0556 6.6479 6.6479 6.7242 6.7242 6.7791 6.7791 7.1398 7.1398 7.3036 7.3036 7.5900 7.5900 7.8988 7.8988 7.9338 7.9338 9.6371 9.6371 10.6875 10.6875 10.8272 10.8272 10.9763 10.9763 11.2259 11.2259 12.2515 12.2515 12.3426 12.3426 12.8153 12.8153 13.1364 13.1364 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 0.4330-0.5959 ( 7740 PWs) bands (ev): -58.9568 -58.9568 -58.9568 -58.9568 -31.8569 -31.8569 -31.8569 -31.8569 -23.2331 -23.2331 -23.2330 -23.2330 -23.1503 -23.1503 -23.1503 -23.1503 -18.3573 -18.3573 -18.3573 -18.3573 -5.1055 -5.1055 -5.1014 -5.1014 -3.8907 -3.8907 -3.7882 -3.7882 -3.4834 -3.4834 -3.2741 -3.2741 -2.9365 -2.9365 -2.9301 -2.9301 -2.7142 -2.7142 -2.5379 -2.5379 -2.4026 -2.4026 -2.3195 -2.3195 4.6616 4.6616 4.6695 4.6695 4.7564 4.7564 4.8014 4.8014 5.2743 5.2743 5.2894 5.2894 5.3385 5.3385 5.3674 5.3674 5.9403 5.9403 5.9841 5.9841 6.0766 6.0766 6.0769 6.0769 7.1740 7.1740 7.1740 7.1740 7.5304 7.5304 7.5959 7.5959 7.9759 7.9759 8.0196 8.0196 10.3965 10.3965 10.6314 10.6314 10.8257 10.8257 10.8719 10.8719 11.0903 11.0903 11.2125 11.2125 12.5546 12.5546 12.6649 12.6649 13.3341 13.3346 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 0.0038 0.0038 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 10.3206 ev ! total energy = -533.50449851 Ry Harris-Foulkes estimate = -533.50449851 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -145.39400200 Ry hartree contribution = 105.64281881 Ry xc contribution = -153.23535892 Ry ewald contribution = -340.51766330 Ry smearing contrib. (-TS) = -0.00029311 Ry convergence has been achieved in 10 iterations Writing output data file BaTaS3.save init_run : 2.28s CPU 2.44s WALL ( 1 calls) electrons : 70.51s CPU 71.07s WALL ( 1 calls) Called by init_run: wfcinit : 1.60s CPU 1.68s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 59.52s CPU 59.99s WALL ( 11 calls) sum_band : 9.28s CPU 9.37s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.07s WALL ( 11 calls) newd : 1.67s CPU 1.70s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.10s WALL ( 276 calls) cegterg : 58.00s CPU 58.39s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.54s CPU 1.54s WALL ( 132 calls) addusdens : 0.76s CPU 0.75s WALL ( 11 calls) Called by *egterg: h_psi : 35.44s CPU 35.73s WALL ( 650 calls) s_psi : 2.50s CPU 2.54s WALL ( 650 calls) g_psi : 0.04s CPU 0.03s WALL ( 506 calls) cdiaghg : 16.98s CPU 17.01s WALL ( 626 calls) cegterg:over : 1.93s CPU 1.94s WALL ( 506 calls) cegterg:upda : 0.98s CPU 1.01s WALL ( 506 calls) cegterg:last : 0.40s CPU 0.40s WALL ( 132 calls) cdiaghg:chol : 0.60s CPU 0.64s WALL ( 626 calls) cdiaghg:inve : 0.50s CPU 0.48s WALL ( 626 calls) cdiaghg:para : 1.06s CPU 1.10s WALL ( 1252 calls) Called by h_psi: h_psi:vloc : 29.98s CPU 30.30s WALL ( 650 calls) h_psi:vnl : 5.42s CPU 5.38s WALL ( 650 calls) add_vuspsi : 2.83s CPU 2.82s WALL ( 650 calls) General routines calbec : 3.60s CPU 3.51s WALL ( 782 calls) fft : 0.19s CPU 0.19s WALL ( 335 calls) ffts : 0.05s CPU 0.05s WALL ( 88 calls) fftw : 34.74s CPU 35.10s WALL ( 163444 calls) interpolate : 0.09s CPU 0.10s WALL ( 88 calls) Parallel routines fft_scatter : 25.35s CPU 25.69s WALL ( 163867 calls) PWSCF : 1m18.68s CPU 1m21.43s WALL This run was terminated on: 23:46:50 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=