Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:47: 7 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 100 29 8 5728 915 136 Max 102 30 9 5732 942 139 Sum 7219 2149 595 412545 66875 9907 bravais-lattice index = 14 lattice parameter (alat) = 12.7146 a.u. unit-cell volume = 1488.5407 (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)= 12.714643 celldm(2)= 1.000000 celldm(3)= 0.836214 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 0.836214 ) 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 1.195866 ) 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 ) ( -0.4181071 ) 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 ) ( 0.4181071 ) 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 ) ( -0.4181071 ) 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 ) ( -0.4181071 ) 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 ) ( 0.4181071 ) 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 ) ( 0.4181071 ) 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 ) ( 0.4181071 ) 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 ) ( -0.4181071 ) 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 ) ( 0.4181071 ) 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 ) ( 0.4181071 ) 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 ) ( -0.4181071 ) 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 ) ( -0.4181071 ) 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 0.2989665), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5979329), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2989665), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5979329), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2989665), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5979329), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2989665), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5979329), 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: 412545 G-vectors FFT dimensions: ( 108, 108, 90) Smooth grid: 66875 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 ( 5730) G-vector shells 0.02 Mb ( 2771) 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 8.0 secs per-process dynamical memory: 74.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 14.8 secs total energy = -542.76809947 Ry Harris-Foulkes estimate = -543.39529621 Ry estimated scf accuracy < 0.83213451 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 4.0 total cpu time spent up to now is 24.0 secs total energy = -540.19628699 Ry Harris-Foulkes estimate = -546.24207509 Ry estimated scf accuracy < 46.04109271 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 4.8 total cpu time spent up to now is 33.1 secs total energy = -543.21691439 Ry Harris-Foulkes estimate = -543.38046258 Ry estimated scf accuracy < 0.97587917 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 1.9 total cpu time spent up to now is 38.7 secs total energy = -543.25715475 Ry Harris-Foulkes estimate = -543.27509265 Ry estimated scf accuracy < 0.17732858 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 4.4 total cpu time spent up to now is 45.8 secs total energy = -543.25918769 Ry Harris-Foulkes estimate = -543.26594633 Ry estimated scf accuracy < 0.04911742 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-05, avg # of iterations = 2.8 total cpu time spent up to now is 51.8 secs total energy = -543.26255119 Ry Harris-Foulkes estimate = -543.26300781 Ry estimated scf accuracy < 0.00245790 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-06, avg # of iterations = 5.3 total cpu time spent up to now is 60.8 secs total energy = -543.26313314 Ry Harris-Foulkes estimate = -543.26315088 Ry estimated scf accuracy < 0.00005979 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-08, avg # of iterations = 3.8 total cpu time spent up to now is 68.9 secs total energy = -543.26314601 Ry Harris-Foulkes estimate = -543.26315485 Ry estimated scf accuracy < 0.00002913 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-08, avg # of iterations = 1.8 total cpu time spent up to now is 74.6 secs total energy = -543.26314862 Ry Harris-Foulkes estimate = -543.26314934 Ry estimated scf accuracy < 0.00000381 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-09, avg # of iterations = 2.8 total cpu time spent up to now is 80.9 secs total energy = -543.26314897 Ry Harris-Foulkes estimate = -543.26314914 Ry estimated scf accuracy < 0.00000042 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-10, avg # of iterations = 3.8 total cpu time spent up to now is 88.1 secs total energy = -543.26314906 Ry Harris-Foulkes estimate = -543.26314908 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-11, avg # of iterations = 2.9 total cpu time spent up to now is 94.2 secs total energy = -543.26314907 Ry Harris-Foulkes estimate = -543.26314908 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-11, avg # of iterations = 1.9 total cpu time spent up to now is 99.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8285 PWs) bands (ev): -56.3814 -56.3814 -56.3480 -56.3480 -30.7691 -30.7691 -30.7255 -30.7255 -29.9836 -29.9836 -29.9437 -29.9437 -29.9357 -29.9357 -29.7113 -29.7113 -18.6787 -18.6787 -18.6576 -18.6576 -5.4008 -5.4008 -5.3109 -5.3109 -4.7438 -4.7438 -3.6833 -3.6833 -3.6352 -3.6352 -3.5074 -3.5074 -3.4941 -3.4941 -3.3752 -3.3752 -3.0200 -3.0200 -2.9445 -2.9445 -2.8576 -2.8576 -2.8348 -2.8348 3.1261 3.1261 3.9277 3.9277 4.4626 4.4626 4.6078 4.6078 4.6767 4.6767 5.5193 5.5193 5.5335 5.5335 5.6164 5.6164 5.6241 5.6241 5.9395 5.9395 5.9502 5.9502 6.4022 6.4022 6.4365 6.4365 7.3072 7.3072 7.4128 7.4128 8.1309 8.1309 8.3030 8.3030 8.3597 8.3597 8.6255 8.6255 8.9538 8.9538 8.9604 8.9604 8.9969 8.9969 9.0098 9.0098 10.0749 10.0749 10.0935 10.0935 10.4660 10.4660 12.0557 12.0566 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 0.3102 0.3102 0.2171 0.2171 0.0186 0.0186 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2990 ( 8315 PWs) bands (ev): -56.3765 -56.3765 -56.3529 -56.3529 -30.7598 -30.7598 -30.7293 -30.7293 -29.9778 -29.9778 -29.9496 -29.9496 -29.9064 -29.9064 -29.7475 -29.7475 -18.6750 -18.6750 -18.6601 -18.6601 -5.4086 -5.4086 -5.3683 -5.3683 -4.5967 -4.5967 -3.9120 -3.9120 -3.5774 -3.5774 -3.5362 -3.5362 -3.3859 -3.3859 -3.1595 -3.1594 -3.0529 -3.0529 -2.9756 -2.9756 -2.9677 -2.9677 -2.9559 -2.9559 3.4142 3.4142 3.8747 3.8747 4.6245 4.6245 4.7222 4.7222 4.8479 4.8479 5.1423 5.1423 5.1865 5.1865 5.4354 5.4354 5.4455 5.4455 6.0627 6.0627 6.0800 6.0800 6.7542 6.7542 7.0473 7.0473 7.0780 7.0780 7.4655 7.4655 8.2376 8.2376 8.3002 8.3002 8.3637 8.3637 8.3877 8.3877 9.0121 9.0121 9.0238 9.0238 9.0333 9.0333 9.0418 9.0418 10.0138 10.0138 10.6522 10.6522 10.6562 10.6562 11.8294 11.8299 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 0.0062 0.0062 0.0026 0.0026 0.0013 0.0013 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5979 ( 8364 PWs) bands (ev): -56.3647 -56.3647 -56.3647 -56.3647 -30.7419 -30.7419 -30.7419 -30.7419 -29.9637 -29.9637 -29.9637 -29.9637 -29.8304 -29.8304 -29.8304 -29.8304 -18.6670 -18.6670 -18.6670 -18.6670 -5.4157 -5.4157 -5.4157 -5.4157 -4.2950 -4.2950 -4.2950 -4.2950 -3.3585 -3.3585 -3.3585 -3.3585 -3.2038 -3.2038 -3.2038 -3.2038 -3.1928 -3.1928 -3.1928 -3.1928 -3.0312 -3.0312 -3.0312 -3.0312 3.9026 3.9026 3.9026 3.9026 4.7695 4.7695 4.7695 4.7695 4.8509 4.8509 4.8509 4.8509 5.4560 5.4560 5.4560 5.4560 5.6926 5.6926 5.6926 5.6926 5.6991 5.6991 5.6991 5.6991 7.8848 7.8848 7.8848 7.8848 8.0565 8.0565 8.0565 8.0565 8.0953 8.0953 8.0953 8.0953 9.0351 9.0351 9.0351 9.0351 9.0416 9.0416 9.0416 9.0416 9.0610 9.0610 9.0610 9.0610 11.3972 11.3972 11.3972 11.3972 11.4079 11.4079 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 0.0011 0.0011 0.0011 0.0011 0.0007 0.0007 0.0007 0.0007 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 8368 PWs) bands (ev): -56.3814 -56.3814 -56.3480 -56.3480 -30.7691 -30.7691 -30.7255 -30.7255 -29.9836 -29.9836 -29.9437 -29.9437 -29.9357 -29.9357 -29.7113 -29.7113 -18.6758 -18.6758 -18.6601 -18.6601 -5.4356 -5.4356 -5.4062 -5.4062 -4.6598 -4.6598 -3.9282 -3.9282 -3.7476 -3.7476 -3.4075 -3.4075 -3.3130 -3.3130 -3.1850 -3.1850 -3.0745 -3.0745 -3.0685 -3.0685 -2.7848 -2.7848 -2.6779 -2.6779 3.4939 3.4939 3.8572 3.8572 4.2408 4.2408 4.7255 4.7255 4.8744 4.8744 5.4014 5.4014 5.4548 5.4548 5.5146 5.5146 5.7277 5.7277 5.7380 5.7380 5.9540 5.9540 6.3161 6.3161 6.3870 6.3870 6.7710 6.7710 7.0784 7.0784 7.9225 7.9225 8.0688 8.0688 8.2066 8.2066 8.2492 8.2492 8.9735 8.9735 8.9811 8.9811 9.0685 9.0685 9.4710 9.4710 10.2924 10.2924 10.3109 10.3109 10.4661 10.4661 11.4826 11.4826 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 0.0958 0.0958 0.0572 0.0572 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 0.2990 ( 8356 PWs) bands (ev): -56.3765 -56.3765 -56.3529 -56.3529 -30.7598 -30.7598 -30.7293 -30.7293 -29.9778 -29.9778 -29.9496 -29.9496 -29.9064 -29.9064 -29.7475 -29.7475 -18.6729 -18.6729 -18.6618 -18.6618 -5.4431 -5.4431 -5.4232 -5.4232 -4.5517 -4.5517 -3.9996 -3.9996 -3.7833 -3.7833 -3.5021 -3.5021 -3.2798 -3.2798 -3.1830 -3.1830 -3.1127 -3.1127 -2.9577 -2.9577 -2.7986 -2.7986 -2.7258 -2.7258 3.7138 3.7138 3.9952 3.9952 4.5205 4.5205 4.7464 4.7464 4.8365 4.8365 4.9733 4.9733 5.2051 5.2051 5.4321 5.4321 5.4793 5.4793 5.8258 5.8258 6.0933 6.0933 6.7029 6.7029 6.8689 6.8689 6.8853 6.8853 6.9841 6.9841 7.5887 7.5887 7.9236 7.9236 8.1834 8.1834 8.5959 8.5959 8.9691 8.9691 9.0624 9.0624 9.1124 9.1124 9.4446 9.4446 10.0656 10.0656 10.4811 10.4811 10.7795 10.7795 11.3900 11.3900 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 0.1275 0.1275 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 k = 0.0000 0.2887-0.5979 ( 8340 PWs) bands (ev): -56.3647 -56.3647 -56.3647 -56.3647 -30.7419 -30.7419 -30.7419 -30.7419 -29.9637 -29.9637 -29.9637 -29.9637 -29.8304 -29.8304 -29.8304 -29.8304 -18.6668 -18.6668 -18.6668 -18.6668 -5.4479 -5.4478 -5.4478 -5.4478 -4.2768 -4.2768 -4.2768 -4.2768 -3.6235 -3.6235 -3.6235 -3.6235 -3.3304 -3.3304 -3.3304 -3.3304 -2.9806 -2.9806 -2.9806 -2.9806 -2.7576 -2.7576 -2.7576 -2.7576 4.1442 4.1442 4.1442 4.1442 4.5441 4.5441 4.5441 4.5441 4.8814 4.8814 4.8814 4.8814 5.5006 5.5006 5.5006 5.5006 5.6784 5.6784 5.6784 5.6784 5.6885 5.6885 5.6885 5.6885 7.3047 7.3047 7.3047 7.3047 7.5302 7.5302 7.5302 7.5302 8.0097 8.0097 8.0097 8.0097 8.9480 8.9480 8.9480 8.9480 9.2385 9.2385 9.2385 9.2385 9.2867 9.2867 9.2867 9.2867 10.9945 10.9945 10.9945 10.9945 11.3488 11.3488 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 0.4088 0.4088 0.4088 0.4088 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 ( 8378 PWs) bands (ev): -56.3814 -56.3814 -56.3480 -56.3480 -30.7691 -30.7691 -30.7255 -30.7255 -29.9836 -29.9836 -29.9437 -29.9437 -29.9357 -29.9357 -29.7113 -29.7113 -18.6712 -18.6712 -18.6643 -18.6643 -5.5135 -5.5135 -5.4361 -5.4361 -4.5846 -4.5846 -4.0865 -4.0865 -3.7578 -3.7578 -3.4343 -3.4343 -3.2794 -3.2794 -3.1427 -3.1427 -3.0337 -3.0337 -2.8947 -2.8947 -2.8395 -2.8395 -2.5589 -2.5589 3.7288 3.7288 3.7850 3.7850 4.5929 4.5929 4.8656 4.8656 4.8891 4.8891 5.0734 5.0734 5.3346 5.3346 5.4539 5.4539 5.7802 5.7802 5.7898 5.7898 5.8912 5.8912 6.0599 6.0599 6.1562 6.1562 6.4176 6.4176 6.7712 6.7712 7.8024 7.8024 7.8520 7.8520 7.9533 7.9533 8.2589 8.2589 8.9866 8.9866 8.9896 8.9896 9.1050 9.1050 9.6720 9.6720 10.3848 10.3848 10.5872 10.5872 10.6082 10.6082 11.0816 11.0816 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 0.0388 0.0388 0.0314 0.0314 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 ( 8368 PWs) bands (ev): -56.3765 -56.3765 -56.3529 -56.3529 -30.7598 -30.7598 -30.7293 -30.7293 -29.9778 -29.9778 -29.9496 -29.9496 -29.9065 -29.9065 -29.7475 -29.7475 -18.6696 -18.6696 -18.6647 -18.6647 -5.4985 -5.4985 -5.4481 -5.4481 -4.5126 -4.5126 -4.0740 -4.0740 -3.8883 -3.8883 -3.5116 -3.5116 -3.2881 -3.2881 -3.2553 -3.2553 -3.0006 -3.0006 -2.8157 -2.8157 -2.7361 -2.7361 -2.5895 -2.5895 3.8280 3.8280 4.2707 4.2707 4.6758 4.6758 4.7575 4.7575 4.8518 4.8518 4.9016 4.9016 5.1701 5.1701 5.3100 5.3100 5.3826 5.3826 5.8902 5.8902 5.9496 5.9496 6.0986 6.0986 6.7219 6.7219 6.7561 6.7561 7.0133 7.0133 7.0804 7.0804 7.5498 7.5498 8.0814 8.0814 8.7614 8.7614 8.9645 8.9645 9.1009 9.1009 9.1701 9.1701 9.6031 9.6031 10.0818 10.0818 10.2726 10.2726 10.9596 10.9596 11.1592 11.1592 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 0.1699 0.1699 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 ( 8364 PWs) bands (ev): -56.3647 -56.3647 -56.3647 -56.3647 -30.7419 -30.7419 -30.7419 -30.7419 -29.9637 -29.9637 -29.9637 -29.9637 -29.8304 -29.8304 -29.8304 -29.8304 -18.6665 -18.6665 -18.6665 -18.6665 -5.4777 -5.4777 -5.4777 -5.4777 -4.2578 -4.2578 -4.2578 -4.2578 -3.7806 -3.7806 -3.7806 -3.7806 -3.3680 -3.3680 -3.3680 -3.3680 -2.8610 -2.8610 -2.8610 -2.8610 -2.5882 -2.5882 -2.5882 -2.5882 4.1392 4.1392 4.1392 4.1392 4.7487 4.7487 4.7487 4.7487 4.9719 4.9719 4.9719 4.9719 5.3079 5.3079 5.3079 5.3079 5.6578 5.6578 5.6578 5.6578 5.7593 5.7593 5.7593 5.7593 6.8633 6.8633 6.8633 6.8633 6.9815 6.9815 6.9815 6.9815 7.9548 7.9548 7.9548 7.9548 8.8963 8.8963 8.8963 8.8963 9.3154 9.3154 9.3154 9.3154 9.5670 9.5670 9.5670 9.5670 10.5312 10.5312 10.5312 10.5312 11.3199 11.3199 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 0.9685 0.9685 0.9685 0.9685 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 ( 8350 PWs) bands (ev): -56.3814 -56.3814 -56.3480 -56.3480 -30.7691 -30.7691 -30.7255 -30.7255 -29.9836 -29.9836 -29.9437 -29.9437 -29.9357 -29.9357 -29.7113 -29.7113 -18.6712 -18.6712 -18.6643 -18.6643 -5.5160 -5.5160 -5.4296 -5.4296 -4.5910 -4.5910 -4.1069 -4.1069 -3.7773 -3.7773 -3.3739 -3.3739 -3.2325 -3.2325 -3.1691 -3.1691 -3.0314 -3.0314 -2.9262 -2.9262 -2.7805 -2.7805 -2.6327 -2.6327 3.7820 3.7820 3.9913 3.9913 4.1674 4.1674 4.7322 4.7322 5.0444 5.0444 5.2056 5.2056 5.3686 5.3686 5.4205 5.4205 5.7848 5.7848 5.7941 5.7941 5.8151 5.8151 6.0532 6.0532 6.4392 6.4392 6.4674 6.4674 6.7412 6.7412 7.3850 7.3850 7.8555 7.8555 8.0314 8.0314 8.2551 8.2551 8.9874 8.9874 8.9911 8.9911 9.2638 9.2638 9.5309 9.5309 10.3767 10.3767 10.5644 10.5644 10.5865 10.5865 11.3702 11.3702 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 0.0367 0.0367 0.0283 0.0283 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 ( 8365 PWs) bands (ev): -56.3765 -56.3765 -56.3529 -56.3529 -30.7598 -30.7598 -30.7293 -30.7293 -29.9778 -29.9778 -29.9496 -29.9496 -29.9065 -29.9065 -29.7475 -29.7475 -18.6696 -18.6696 -18.6647 -18.6647 -5.4931 -5.4931 -5.4492 -5.4492 -4.5279 -4.5279 -4.0965 -4.0965 -3.8773 -3.8773 -3.5094 -3.5094 -3.2813 -3.2813 -3.1709 -3.1709 -2.9915 -2.9915 -2.8194 -2.8194 -2.8024 -2.8024 -2.6050 -2.6050 4.1347 4.1347 4.1402 4.1402 4.3796 4.3796 4.7509 4.7509 4.8219 4.8219 4.8667 4.8667 5.2939 5.2939 5.3383 5.3383 5.4871 5.4871 5.6193 5.6193 6.1983 6.1983 6.3565 6.3565 6.3783 6.3783 6.7460 6.7460 7.0561 7.0561 7.3310 7.3310 7.5486 7.5486 7.6681 7.6681 8.9173 8.9173 8.9911 8.9911 9.0618 9.0618 9.2415 9.2415 9.4864 9.4864 10.1162 10.1162 10.4192 10.4192 10.6657 10.6657 11.3588 11.3588 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 0.8682 0.8682 0.0282 0.0282 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 k = 0.2500 0.4330-0.5979 ( 8356 PWs) bands (ev): -56.3647 -56.3647 -56.3647 -56.3647 -30.7419 -30.7419 -30.7419 -30.7419 -29.9637 -29.9637 -29.9637 -29.9637 -29.8304 -29.8304 -29.8304 -29.8304 -18.6666 -18.6665 -18.6665 -18.6665 -5.4770 -5.4770 -5.4731 -5.4731 -4.3073 -4.3073 -4.2386 -4.2386 -3.8907 -3.8907 -3.6893 -3.6893 -3.3005 -3.3005 -3.2404 -3.2404 -3.0331 -3.0331 -2.8313 -2.8313 -2.6605 -2.6605 -2.5301 -2.5301 4.3423 4.3423 4.3436 4.3436 4.4928 4.4928 4.4982 4.4982 4.9613 4.9613 4.9832 4.9832 5.2239 5.2239 5.2250 5.2250 5.7481 5.7481 5.7571 5.7571 5.7950 5.7950 5.8061 5.8061 6.8324 6.8324 6.8371 6.8371 7.2146 7.2146 7.2369 7.2369 7.6337 7.6337 7.6483 7.6483 8.9553 8.9553 8.9925 8.9925 9.2799 9.2799 9.2978 9.2978 9.5311 9.5311 9.5365 9.5365 10.7575 10.7575 10.7642 10.7642 11.1205 11.1212 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 0.2870 0.2870 0.0256 0.0256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.9429 ev ! total energy = -543.26314907 Ry Harris-Foulkes estimate = -543.26314907 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -242.48347421 Ry hartree contribution = 153.87161999 Ry xc contribution = -111.95333838 Ry ewald contribution = -342.69688979 Ry smearing contrib. (-TS) = -0.00106668 Ry convergence has been achieved in 13 iterations Writing output data file BaVS3.save init_run : 2.87s CPU 3.11s WALL ( 1 calls) electrons : 87.16s CPU 91.78s WALL ( 1 calls) Called by init_run: wfcinit : 1.93s CPU 1.97s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 69.01s CPU 69.67s WALL ( 13 calls) sum_band : 13.69s CPU 15.70s WALL ( 13 calls) v_of_rho : 0.37s CPU 0.36s WALL ( 14 calls) v_h : 0.04s CPU 0.03s WALL ( 14 calls) v_xc : 0.32s CPU 0.33s WALL ( 14 calls) newd : 3.83s CPU 5.87s WALL ( 14 calls) mix_rho : 0.21s CPU 0.21s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.13s WALL ( 324 calls) cegterg : 67.17s CPU 67.70s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.82s CPU 1.82s WALL ( 156 calls) addusdens : 2.23s CPU 4.14s WALL ( 13 calls) Called by *egterg: h_psi : 42.23s CPU 42.80s WALL ( 687 calls) s_psi : 3.01s CPU 2.93s WALL ( 687 calls) g_psi : 0.04s CPU 0.03s WALL ( 519 calls) cdiaghg : 18.42s CPU 18.52s WALL ( 675 calls) cegterg:over : 2.17s CPU 2.14s WALL ( 519 calls) cegterg:upda : 1.20s CPU 1.22s WALL ( 519 calls) cegterg:last : 0.52s CPU 0.48s WALL ( 156 calls) cdiaghg:chol : 0.62s CPU 0.67s WALL ( 675 calls) cdiaghg:inve : 0.45s CPU 0.48s WALL ( 675 calls) cdiaghg:para : 1.21s CPU 1.14s WALL ( 1350 calls) Called by h_psi: h_psi:vloc : 36.13s CPU 36.56s WALL ( 687 calls) h_psi:vnl : 6.05s CPU 6.17s WALL ( 687 calls) add_vuspsi : 3.18s CPU 3.23s WALL ( 687 calls) General routines calbec : 3.96s CPU 4.08s WALL ( 843 calls) fft : 0.97s CPU 0.94s WALL ( 418 calls) ffts : 0.03s CPU 0.05s WALL ( 108 calls) fftw : 40.48s CPU 41.06s WALL ( 187440 calls) interpolate : 0.26s CPU 0.26s WALL ( 108 calls) Parallel routines fft_scatter : 30.17s CPU 30.76s WALL ( 187966 calls) PWSCF : 1m36.06s CPU 1m45.46s WALL This run was terminated on: 23:48:52 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=