Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:47: 8 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 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 99 29 8 5703 915 136 Max 100 30 9 5710 936 139 Sum 7171 2125 595 410887 66599 9883 bravais-lattice index = 14 lattice parameter (alat) = 12.6974 a.u. unit-cell volume = 1482.5381 (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 = 646.0000 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)= 12.697447 celldm(2)= 1.000000 celldm(3)= 0.836231 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 0.836231 ) 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 1.195843 ) 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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) V 13.00 50.94150 V( 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 ) ( -0.4181153 ) 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 ) ( 0.4181153 ) 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 ) ( -0.4181153 ) 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 ) ( -0.4181153 ) 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 ) ( 0.4181153 ) 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 ) ( 0.4181153 ) 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 ) ( 0.4181153 ) 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 ) ( -0.4181153 ) 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 ) ( 0.4181153 ) 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 ) ( 0.4181153 ) 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 ) ( -0.4181153 ) 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 ) ( -0.4181153 ) 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 0.2989606), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5979213), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2989606), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5979213), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2989606), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5979213), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2989606), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5979213), 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: 410887 G-vectors FFT dimensions: ( 108, 108, 90) Smooth grid: 66599 G-vectors FFT dimensions: ( 60, 60, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 236, 98) NL pseudopotentials 0.62 Mb ( 118, 342) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 5705) G-vector shells 0.02 Mb ( 2681) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.41 Mb ( 236, 392) Each subspace H/S matrix 0.06 Mb ( 65, 65) Each matrix 1.02 Mb ( 342, 2, 98) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 81.96391, renormalised to 82.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 74.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 16.4 secs total energy = -539.23900485 Ry Harris-Foulkes estimate = -540.51205089 Ry estimated scf accuracy < 1.73259030 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-03, avg # of iterations = 4.0 total cpu time spent up to now is 25.8 secs total energy = -535.87169600 Ry Harris-Foulkes estimate = -544.53854054 Ry estimated scf accuracy < 54.46188864 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-03, avg # of iterations = 5.2 total cpu time spent up to now is 34.8 secs total energy = -540.05842677 Ry Harris-Foulkes estimate = -540.21426665 Ry estimated scf accuracy < 0.94498509 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-03, avg # of iterations = 2.1 total cpu time spent up to now is 40.2 secs total energy = -540.10471917 Ry Harris-Foulkes estimate = -540.11418873 Ry estimated scf accuracy < 0.06156609 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-05, avg # of iterations = 5.8 total cpu time spent up to now is 48.9 secs total energy = -540.12331113 Ry Harris-Foulkes estimate = -540.12704122 Ry estimated scf accuracy < 0.03385160 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-05, avg # of iterations = 1.1 total cpu time spent up to now is 54.0 secs total energy = -540.12330845 Ry Harris-Foulkes estimate = -540.12450050 Ry estimated scf accuracy < 0.00825356 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 4.9 total cpu time spent up to now is 61.2 secs total energy = -540.12419269 Ry Harris-Foulkes estimate = -540.12427147 Ry estimated scf accuracy < 0.00038668 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-07, avg # of iterations = 4.1 total cpu time spent up to now is 68.7 secs total energy = -540.12429624 Ry Harris-Foulkes estimate = -540.12430641 Ry estimated scf accuracy < 0.00005291 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-08, avg # of iterations = 2.7 total cpu time spent up to now is 74.8 secs total energy = -540.12430431 Ry Harris-Foulkes estimate = -540.12430435 Ry estimated scf accuracy < 0.00000079 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-10, avg # of iterations = 4.4 total cpu time spent up to now is 83.9 secs total energy = -540.12430483 Ry Harris-Foulkes estimate = -540.12430504 Ry estimated scf accuracy < 0.00000052 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-10, avg # of iterations = 2.1 total cpu time spent up to now is 90.1 secs total energy = -540.12430493 Ry Harris-Foulkes estimate = -540.12430493 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-11, avg # of iterations = 3.8 total cpu time spent up to now is 97.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8285 PWs) bands (ev): -55.0999 -55.0999 -55.0640 -55.0640 -29.5644 -29.5644 -29.5201 -29.5201 -28.7922 -28.7922 -28.7469 -28.7469 -28.7415 -28.7415 -28.4969 -28.4969 -20.2800 -20.2800 -20.2556 -20.2556 -10.1681 -10.1681 -10.1643 -10.1643 -9.4018 -9.4018 -9.3972 -9.3972 -4.5770 -4.5770 -4.5088 -4.5088 -4.4028 -4.4028 -3.0677 -3.0677 -1.4699 -1.4699 -1.2304 -1.2304 -1.1729 -1.1729 -0.9548 -0.9548 3.7089 3.7089 3.7161 3.7161 4.0965 4.0965 4.1531 4.1531 4.1718 4.1718 4.5293 4.5293 4.5400 4.5400 4.5414 4.5414 5.0121 5.0121 5.0213 5.0213 5.9780 5.9780 6.0987 6.0987 6.7786 6.7786 6.9272 6.9272 7.1594 7.1594 8.1852 8.1852 8.2106 8.2106 8.9591 8.9591 9.1653 9.1653 9.6690 9.6690 9.6740 9.6740 9.8588 9.8588 9.8702 9.8702 10.0082 10.0082 10.0893 10.0893 10.1809 10.1809 10.4762 10.4762 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 0.0000 0.2990 ( 8255 PWs) bands (ev): -55.0947 -55.0947 -55.0693 -55.0693 -29.5544 -29.5544 -29.5236 -29.5236 -28.7856 -28.7856 -28.7536 -28.7536 -28.7100 -28.7100 -28.5366 -28.5366 -20.2762 -20.2762 -20.2590 -20.2590 -10.1669 -10.1669 -10.1642 -10.1642 -9.4002 -9.4002 -9.3969 -9.3969 -4.5807 -4.5807 -4.5437 -4.5437 -4.2207 -4.2207 -3.2976 -3.2976 -1.4365 -1.4365 -1.2655 -1.2655 -1.1430 -1.1430 -0.9877 -0.9877 3.4725 3.4725 3.4864 3.4864 4.0137 4.0137 4.0271 4.0271 4.5057 4.5057 4.6811 4.6811 4.6894 4.6894 4.7291 4.7291 5.3435 5.3435 5.3482 5.3482 5.8349 5.8349 6.2276 6.2276 6.9745 6.9745 6.9823 6.9823 7.0443 7.0443 7.1323 7.1323 8.3961 8.3961 8.5724 8.5724 9.2476 9.2476 9.7444 9.7444 9.7616 9.7616 10.0167 10.0167 10.0847 10.0847 10.3308 10.3308 10.3970 10.3970 10.4592 10.4592 10.7746 10.7746 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 0.0000-0.5979 ( 8328 PWs) bands (ev): -55.0820 -55.0820 -55.0820 -55.0820 -29.5358 -29.5358 -29.5358 -29.5358 -28.7696 -28.7696 -28.7696 -28.7696 -28.6274 -28.6274 -28.6274 -28.6274 -20.2674 -20.2674 -20.2674 -20.2674 -10.1650 -10.1650 -10.1650 -10.1650 -9.3977 -9.3977 -9.3977 -9.3977 -4.5749 -4.5749 -4.5749 -4.5749 -3.7881 -3.7881 -3.7881 -3.7881 -1.3520 -1.3520 -1.3520 -1.3520 -1.0670 -1.0670 -1.0670 -1.0670 3.5363 3.5363 3.5363 3.5363 3.5528 3.5528 3.5528 3.5528 5.0727 5.0727 5.0727 5.0727 5.2659 5.2659 5.2659 5.2659 5.2709 5.2709 5.2709 5.2709 5.8995 5.8995 5.8995 5.8995 6.5756 6.5756 6.5756 6.5756 7.5816 7.5816 7.5816 7.5816 7.7366 7.7366 7.7366 7.7366 9.8655 9.8655 9.8655 9.8655 9.8886 9.8886 9.8886 9.8886 10.1733 10.1733 10.1733 10.1734 11.2434 11.2435 11.2435 11.2435 11.3030 11.3030 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 8328 PWs) bands (ev): -55.0999 -55.0999 -55.0640 -55.0640 -29.5644 -29.5644 -29.5201 -29.5201 -28.7922 -28.7922 -28.7469 -28.7469 -28.7415 -28.7415 -28.4969 -28.4969 -20.2763 -20.2763 -20.2586 -20.2586 -10.1841 -10.1841 -10.1708 -10.1708 -9.4213 -9.4213 -9.3989 -9.3989 -4.5532 -4.5532 -4.4521 -4.4521 -4.1124 -4.1124 -3.0900 -3.0900 -1.7858 -1.7858 -1.2779 -1.2779 -1.1620 -1.1620 -0.9571 -0.9571 3.2789 3.2789 3.5008 3.5008 3.7897 3.7897 4.0573 4.0573 4.1388 4.1388 4.5536 4.5536 4.6581 4.6581 4.7405 4.7405 5.2330 5.2330 5.3763 5.3763 5.6252 5.6252 6.0837 6.0837 6.5386 6.5386 7.3900 7.3900 7.6259 7.6259 7.7723 7.7723 8.1842 8.1842 9.0986 9.0986 9.3374 9.3374 9.7379 9.7379 9.8539 9.8539 9.8696 9.8696 10.2868 10.2868 10.4946 10.4946 10.5882 10.5882 10.7207 10.7207 10.9617 10.9617 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 0.2887 0.2990 ( 8326 PWs) bands (ev): -55.0947 -55.0947 -55.0693 -55.0693 -29.5544 -29.5544 -29.5236 -29.5236 -28.7856 -28.7856 -28.7536 -28.7536 -28.7100 -28.7100 -28.5366 -28.5366 -20.2736 -20.2736 -20.2610 -20.2610 -10.1803 -10.1803 -10.1709 -10.1709 -9.4182 -9.4182 -9.4024 -9.4024 -4.5547 -4.5547 -4.4923 -4.4923 -3.9569 -3.9569 -3.2404 -3.2404 -1.7221 -1.7221 -1.3433 -1.3433 -1.1686 -1.1686 -1.0244 -1.0244 3.3968 3.3968 3.5389 3.5389 3.7221 3.7221 3.8802 3.8802 3.9432 3.9432 4.6004 4.6004 4.8337 4.8337 4.9364 4.9364 5.4727 5.4727 5.5717 5.5717 5.8016 5.8016 6.0078 6.0078 6.5090 6.5090 6.7568 6.7568 7.7384 7.7384 8.1163 8.1163 8.2807 8.2807 8.9981 8.9981 9.1117 9.1117 9.6876 9.6876 9.7445 9.7445 9.8656 9.8656 10.4607 10.4607 10.5619 10.5619 10.8540 10.8540 10.9862 10.9862 11.0928 11.0928 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 0.2887-0.5979 ( 8304 PWs) bands (ev): -55.0820 -55.0820 -55.0820 -55.0820 -29.5358 -29.5358 -29.5358 -29.5358 -28.7696 -28.7696 -28.7696 -28.7696 -28.6274 -28.6274 -28.6274 -28.6274 -20.2671 -20.2671 -20.2671 -20.2671 -10.1737 -10.1737 -10.1737 -10.1737 -9.4105 -9.4105 -9.4105 -9.4105 -4.5403 -4.5403 -4.5403 -4.5403 -3.6011 -3.6011 -3.6011 -3.6011 -1.5494 -1.5494 -1.5494 -1.5494 -1.1124 -1.1124 -1.1124 -1.1124 3.4992 3.4992 3.4992 3.4992 3.5619 3.5619 3.5619 3.5619 4.5302 4.5302 4.5302 4.5302 4.9224 4.9224 4.9224 4.9224 5.7637 5.7637 5.7637 5.7637 6.0868 6.0868 6.0868 6.0868 6.2384 6.2384 6.2384 6.2384 7.9735 7.9735 7.9735 7.9735 8.5451 8.5451 8.5451 8.5451 9.4108 9.4108 9.4108 9.4108 9.8272 9.8272 9.8272 9.8272 10.5192 10.5192 10.5192 10.5192 11.2807 11.2807 11.2807 11.2807 11.4938 11.4939 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 0.9997 0.9997 0.9997 0.9997 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 ( 8330 PWs) bands (ev): -55.1000 -55.1000 -55.0640 -55.0640 -29.5644 -29.5644 -29.5201 -29.5201 -28.7922 -28.7922 -28.7469 -28.7469 -28.7415 -28.7415 -28.4969 -28.4969 -20.2708 -20.2708 -20.2636 -20.2636 -10.2059 -10.2059 -10.1736 -10.1736 -9.4360 -9.4360 -9.4011 -9.4011 -4.5132 -4.5132 -4.4843 -4.4843 -3.4238 -3.4238 -3.3035 -3.3035 -2.3194 -2.3194 -1.2712 -1.2712 -1.0888 -1.0888 -0.9774 -0.9774 2.9578 2.9578 3.2258 3.2258 3.9175 3.9175 3.9762 3.9762 3.9997 3.9997 4.1072 4.1072 4.7485 4.7485 5.0787 5.0787 5.4774 5.4774 5.5214 5.5214 5.9604 5.9604 6.1023 6.1023 6.5608 6.5608 6.7790 6.7790 6.9680 6.9680 8.3217 8.3217 9.2101 9.2101 9.3653 9.3653 9.7126 9.7126 9.7572 9.7572 9.8299 9.8299 9.9448 9.9448 10.3961 10.3961 10.5269 10.5269 10.5556 10.5556 10.8733 10.8733 11.2753 11.2753 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 0.0000 0.0000 k = 0.0000-0.5774 0.2990 ( 8320 PWs) bands (ev): -55.0947 -55.0947 -55.0693 -55.0693 -29.5544 -29.5544 -29.5236 -29.5236 -28.7856 -28.7856 -28.7536 -28.7536 -28.7100 -28.7100 -28.5366 -28.5366 -20.2695 -20.2695 -20.2644 -20.2644 -10.1975 -10.1975 -10.1747 -10.1747 -9.4331 -9.4331 -9.4083 -9.4083 -4.5188 -4.5188 -4.4977 -4.4977 -3.3853 -3.3853 -3.3021 -3.3021 -2.2172 -2.2172 -1.4450 -1.4450 -1.0876 -1.0876 -1.0687 -1.0687 3.2642 3.2642 3.3886 3.3886 3.6264 3.6264 3.8067 3.8067 3.8119 3.8119 4.5371 4.5371 4.6093 4.6093 5.0045 5.0045 5.6251 5.6251 5.6652 5.6652 6.0193 6.0193 6.1126 6.1126 6.2742 6.2742 6.5814 6.5814 7.5644 7.5644 8.5957 8.5957 9.2647 9.2647 9.3283 9.3283 9.5063 9.5063 9.6481 9.6481 9.6809 9.6809 9.6929 9.6929 10.3031 10.3031 10.5218 10.5218 10.9661 10.9661 11.1957 11.1957 11.5156 11.5156 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 0.7659 0.7659 0.0001 0.0001 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 = 0.0000-0.5774-0.5979 ( 8332 PWs) bands (ev): -55.0820 -55.0820 -55.0820 -55.0820 -29.5358 -29.5358 -29.5358 -29.5358 -28.7696 -28.7696 -28.7696 -28.7696 -28.6274 -28.6274 -28.6274 -28.6274 -20.2668 -20.2668 -20.2668 -20.2668 -10.1824 -10.1824 -10.1824 -10.1824 -9.4229 -9.4229 -9.4229 -9.4229 -4.5177 -4.5177 -4.5177 -4.5177 -3.3234 -3.3234 -3.3234 -3.3234 -1.8930 -1.8930 -1.8930 -1.8930 -1.0890 -1.0890 -1.0890 -1.0890 3.4328 3.4328 3.4328 3.4328 3.5794 3.5794 3.5794 3.5794 4.3748 4.3748 4.3748 4.3748 4.6146 4.6146 4.6146 4.6146 5.9216 5.9216 5.9216 5.9216 6.0840 6.0840 6.0840 6.0840 6.1779 6.1779 6.1779 6.1779 8.5230 8.5230 8.5230 8.5230 9.1573 9.1573 9.1573 9.1573 9.4297 9.4297 9.4297 9.4297 9.6090 9.6090 9.6090 9.6090 10.3552 10.3552 10.3552 10.3552 11.5522 11.5522 11.5522 11.5523 11.7679 11.7679 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 0.9989 0.9989 0.9989 0.9989 0.0017 0.0017 0.0017 0.0017 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 ( 8326 PWs) bands (ev): -55.0999 -55.0999 -55.0640 -55.0640 -29.5644 -29.5644 -29.5201 -29.5201 -28.7922 -28.7922 -28.7469 -28.7469 -28.7415 -28.7415 -28.4969 -28.4969 -20.2710 -20.2710 -20.2633 -20.2633 -10.2094 -10.2094 -10.1708 -10.1708 -9.4323 -9.4323 -9.4036 -9.4036 -4.5218 -4.5218 -4.4751 -4.4751 -3.5418 -3.5418 -3.1449 -3.1449 -2.3700 -2.3700 -1.2489 -1.2489 -1.1291 -1.1291 -0.9481 -0.9481 2.9317 2.9317 3.4470 3.4470 3.5295 3.5295 3.8290 3.8290 4.1576 4.1576 4.4429 4.4429 4.6236 4.6236 5.0714 5.0714 5.4343 5.4343 5.6143 5.6143 5.7398 5.7398 6.3704 6.3704 6.4105 6.4105 6.5446 6.5446 7.1868 7.1868 8.5234 8.5234 9.1214 9.1214 9.4798 9.4798 9.5927 9.5927 9.8313 9.8313 9.8578 9.8578 10.0864 10.0864 10.4105 10.4105 10.5145 10.5145 10.6104 10.6104 10.7870 10.7870 10.8601 10.8601 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 0.9582 0.9582 0.0057 0.0057 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 0.2990 ( 8330 PWs) bands (ev): -55.0947 -55.0947 -55.0693 -55.0693 -29.5544 -29.5544 -29.5236 -29.5236 -28.7856 -28.7856 -28.7536 -28.7536 -28.7100 -28.7100 -28.5366 -28.5366 -20.2697 -20.2697 -20.2643 -20.2643 -10.2017 -10.2017 -10.1706 -10.1706 -9.4358 -9.4358 -9.4053 -9.4053 -4.5260 -4.5260 -4.4915 -4.4915 -3.4700 -3.4700 -3.1895 -3.1895 -2.2582 -2.2582 -1.4047 -1.4047 -1.2199 -1.2199 -0.9598 -0.9598 3.3406 3.3406 3.4375 3.4375 3.4640 3.4640 3.7883 3.7883 4.0863 4.0863 4.1360 4.1360 4.6858 4.6858 5.1670 5.1670 5.4473 5.4473 5.6009 5.6009 5.9507 5.9507 6.1288 6.1288 6.5377 6.5377 6.6290 6.6290 7.5866 7.5866 8.5539 8.5539 9.1615 9.1615 9.2962 9.2962 9.5090 9.5090 9.6369 9.6369 9.6660 9.6660 10.0452 10.0452 10.3675 10.3675 10.4437 10.4437 10.9298 10.9298 11.0032 11.0032 11.2393 11.2393 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 0.7280 0.7280 0.0002 0.0002 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 0.4330-0.5979 ( 8332 PWs) bands (ev): -55.0820 -55.0820 -55.0820 -55.0820 -29.5358 -29.5358 -29.5358 -29.5358 -28.7696 -28.7696 -28.7696 -28.7696 -28.6274 -28.6274 -28.6274 -28.6274 -20.2668 -20.2668 -20.2668 -20.2668 -10.1935 -10.1935 -10.1708 -10.1708 -9.4400 -9.4400 -9.4064 -9.4064 -4.5269 -4.5269 -4.5111 -4.5111 -3.3162 -3.3162 -3.3153 -3.3153 -2.0038 -2.0038 -1.7940 -1.7940 -1.2161 -1.2161 -0.9596 -0.9596 3.4419 3.4419 3.4464 3.4464 3.6719 3.6719 3.6767 3.6767 4.1599 4.1599 4.1695 4.1695 4.6833 4.6833 4.6845 4.6845 5.6771 5.6771 5.7103 5.7103 5.9902 5.9902 6.0046 6.0046 6.6837 6.6837 6.7187 6.7187 8.1619 8.1619 8.3345 8.3345 9.0975 9.0975 9.1028 9.1028 9.4423 9.4423 9.4671 9.4671 9.8094 9.8094 9.9240 9.9240 10.2857 10.2857 10.4119 10.4119 11.0833 11.0833 11.1079 11.1079 11.8851 11.9134 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 0.9972 0.9972 0.9831 0.9831 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 9.5224 ev ! total energy = -540.12430493 Ry Harris-Foulkes estimate = -540.12430493 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -301.39014002 Ry hartree contribution = 184.28710803 Ry xc contribution = -114.75045181 Ry ewald contribution = -308.27043470 Ry smearing contrib. (-TS) = -0.00038643 Ry convergence has been achieved in 12 iterations Writing output data file BaVS3.save init_run : 2.78s CPU 3.04s WALL ( 1 calls) electrons : 85.48s CPU 90.66s WALL ( 1 calls) Called by init_run: wfcinit : 1.73s CPU 1.77s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 69.51s CPU 70.26s WALL ( 12 calls) sum_band : 12.22s CPU 14.03s WALL ( 12 calls) v_of_rho : 0.31s CPU 0.31s WALL ( 13 calls) v_h : 0.02s CPU 0.03s WALL ( 13 calls) v_xc : 0.29s CPU 0.28s WALL ( 13 calls) newd : 3.31s CPU 5.44s WALL ( 13 calls) mix_rho : 0.16s CPU 0.17s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 300 calls) cegterg : 67.81s CPU 68.45s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.67s CPU 1.67s WALL ( 144 calls) addusdens : 2.07s CPU 3.79s WALL ( 12 calls) Called by *egterg: h_psi : 41.69s CPU 42.24s WALL ( 684 calls) s_psi : 2.98s CPU 2.99s WALL ( 684 calls) g_psi : 0.04s CPU 0.04s WALL ( 528 calls) cdiaghg : 19.42s CPU 19.52s WALL ( 672 calls) cegterg:over : 2.28s CPU 2.27s WALL ( 528 calls) cegterg:upda : 1.33s CPU 1.34s WALL ( 528 calls) cegterg:last : 0.47s CPU 0.45s WALL ( 144 calls) cdiaghg:chol : 0.74s CPU 0.73s WALL ( 672 calls) cdiaghg:inve : 0.45s CPU 0.53s WALL ( 672 calls) cdiaghg:para : 1.28s CPU 1.26s WALL ( 1344 calls) Called by h_psi: h_psi:vloc : 35.46s CPU 35.98s WALL ( 684 calls) h_psi:vnl : 6.17s CPU 6.19s WALL ( 684 calls) add_vuspsi : 3.24s CPU 3.26s WALL ( 684 calls) General routines calbec : 3.94s CPU 3.95s WALL ( 828 calls) fft : 0.85s CPU 0.82s WALL ( 387 calls) ffts : 0.04s CPU 0.04s WALL ( 100 calls) fftw : 39.14s CPU 39.63s WALL ( 187380 calls) interpolate : 0.24s CPU 0.24s WALL ( 100 calls) Parallel routines fft_scatter : 28.78s CPU 29.26s WALL ( 187867 calls) PWSCF : 1m34.08s CPU 1m43.23s WALL This run was terminated on: 23:48:51 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=