Program PWSCF v.5.1.1 starts on 19Jul2015 at 16:57:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 41 11 1868 1367 207 Max 51 42 12 1871 1382 212 Sum 2417 1977 561 89727 65867 10059 bravais-lattice index = 14 lattice parameter (alat) = 10.6180 a.u. unit-cell volume = 1197.0912 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 270.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.617992 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Os read from file: /home/autes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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) Os 16.00 190.23000 Os( 1.00) 24 Sym. Ops., with inversion, found (18 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) 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 =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 17 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(17) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 1 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) isym = 21 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(21) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) double point group T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6 -4S6 -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 2.00 -2.00 0.00 0.50 -0.50 G_7+ 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 2.00 -2.00 0.00 0.50 -0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 -2.00 2.00 0.00 -0.50 0.50 G_7- 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 -2.00 2.00 0.00 -0.50 0.50 4S6' -4S6' G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6 -4S6 -3C2 -3s_h G_5+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6+ 0.00 0.00 0.00 0.87 -0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6- 0.00 0.00 0.00 0.87 -0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 4S6' -4S6' G_5+ 0.00 0.00 G_6+ 0.87 -0.87 G_7+ -0.87 0.87 G_5- 0.00 0.00 G_6- -0.87 0.87 G_7- 0.87 -0.87 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 4C3' 5 7 8 6 4C3 9 12 10 11 i 13 3s_h-3s_h 14 -14 15 -15 16 -16 4S6 17 19 20 18 4S6' 21 24 22 23 -E -1 -4C3' -5 -7 -8 -6 -4C3 -9 -12 -10 -11 -i -13 -4S6 -17 -19 -20 -18 -4S6' -21 -24 -22 -23 Cartesian axes number of k points= 11 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 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), 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 = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 89727 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 65867 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 356, 134) NL pseudopotentials 1.11 Mb ( 178, 408) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1871) G-vector shells 0.00 Mb ( 460) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.91 Mb ( 356, 536) Each subspace H/S matrix 4.38 Mb ( 536, 536) Each matrix 1.67 Mb ( 408, 2, 134) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 111.99873, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 42.9 secs per-process dynamical memory: 51.8 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.08E-04, avg # of iterations = 2.1 total cpu time spent up to now is 83.2 secs total energy = -967.05671996 Ry Harris-Foulkes estimate = -967.10272892 Ry estimated scf accuracy < 0.23530612 Ry iteration # 2 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 98.1 secs total energy = -967.05325310 Ry Harris-Foulkes estimate = -967.06912213 Ry estimated scf accuracy < 0.08630118 Ry iteration # 3 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.71E-05, avg # of iterations = 1.0 total cpu time spent up to now is 112.6 secs total energy = -967.05100776 Ry Harris-Foulkes estimate = -967.05624380 Ry estimated scf accuracy < 0.02667381 Ry iteration # 4 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 2.4 total cpu time spent up to now is 129.1 secs total energy = -967.05257442 Ry Harris-Foulkes estimate = -967.05289502 Ry estimated scf accuracy < 0.00080002 Ry iteration # 5 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.14E-07, avg # of iterations = 5.5 total cpu time spent up to now is 165.0 secs total energy = -967.05279351 Ry Harris-Foulkes estimate = -967.05293986 Ry estimated scf accuracy < 0.00037263 Ry iteration # 6 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.33E-07, avg # of iterations = 2.0 total cpu time spent up to now is 182.8 secs total energy = -967.05286597 Ry Harris-Foulkes estimate = -967.05288937 Ry estimated scf accuracy < 0.00004814 Ry iteration # 7 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.30E-08, avg # of iterations = 2.9 total cpu time spent up to now is 203.2 secs total energy = -967.05287735 Ry Harris-Foulkes estimate = -967.05288395 Ry estimated scf accuracy < 0.00001573 Ry iteration # 8 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 2.0 total cpu time spent up to now is 220.4 secs total energy = -967.05288078 Ry Harris-Foulkes estimate = -967.05288104 Ry estimated scf accuracy < 0.00000082 Ry iteration # 9 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.35E-10, avg # of iterations = 2.3 total cpu time spent up to now is 239.2 secs total energy = -967.05288104 Ry Harris-Foulkes estimate = -967.05288102 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.05E-11, avg # of iterations = 1.8 total cpu time spent up to now is 254.8 secs total energy = -967.05288104 Ry Harris-Foulkes estimate = -967.05288104 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-11, avg # of iterations = 2.1 total cpu time spent up to now is 272.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8289 PWs) bands (ev): -70.6713 -70.6713 -70.6709 -70.6709 -70.6709 -70.6709 -70.6709 -70.6709 -39.1175 -39.1175 -39.1165 -39.1165 -39.1165 -39.1165 -39.1129 -39.1129 -27.1137 -27.1137 -27.1137 -27.1137 -27.0996 -27.0996 -27.0996 -27.0996 -26.9145 -26.9145 -26.9045 -26.9045 -26.8991 -26.8991 -26.8991 -26.8991 -1.7621 -1.7621 0.2121 0.2121 0.2121 0.2121 0.2142 0.2142 1.8379 1.8379 1.9824 1.9824 1.9824 1.9824 3.1369 3.1369 7.1650 7.1650 7.1650 7.1650 7.2212 7.2212 8.3624 8.3624 8.3624 8.3624 8.4643 8.4643 9.0302 9.0302 9.0302 9.0302 9.2571 9.2571 9.2571 9.2571 9.2754 9.2754 9.5796 9.5796 9.6202 9.6202 9.6202 9.6202 9.9944 9.9944 9.9944 9.9944 10.8100 10.8100 12.0247 12.0247 12.3757 12.3757 12.4295 12.4295 12.4295 12.4295 12.6188 12.6188 12.6188 12.6188 13.2072 13.2072 13.2072 13.2072 13.5571 13.5571 13.6818 13.6818 13.6818 13.6818 13.7389 13.7389 14.3326 14.3326 14.4918 14.4918 14.4918 14.4918 14.6542 14.6542 15.9066 15.9066 15.9741 15.9741 15.9741 15.9741 17.4609 17.4609 17.4609 17.4609 17.5844 17.5844 19.9639 19.9639 19.9639 19.9639 20.5223 20.5223 20.5223 20.5223 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 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 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 8265 PWs) bands (ev): -70.6712 -70.6712 -70.6710 -70.6710 -70.6709 -70.6709 -70.6709 -70.6709 -39.1172 -39.1172 -39.1166 -39.1166 -39.1161 -39.1161 -39.1134 -39.1134 -27.1124 -27.1124 -27.1123 -27.1123 -27.1009 -27.1009 -27.1008 -27.1008 -26.9126 -26.9126 -26.9048 -26.9048 -26.9004 -26.9004 -26.8997 -26.8997 -1.5119 -1.5119 -0.0930 -0.0930 0.3255 0.3255 0.3453 0.3453 1.7792 1.7792 1.9041 1.9041 1.9446 1.9446 2.7237 2.7237 7.2089 7.2089 7.3760 7.3760 7.6067 7.6067 7.9361 7.9361 8.4584 8.4584 8.5346 8.5346 8.6137 8.6137 8.6611 8.6611 9.0042 9.0042 9.1026 9.1026 9.2220 9.2220 9.6077 9.6077 9.7710 9.7710 10.2265 10.2265 10.5253 10.5253 10.7688 10.7688 10.9668 10.9668 11.3166 11.3166 11.3902 11.3902 12.2218 12.2218 12.5499 12.5499 12.9766 12.9766 13.0913 13.0913 13.3254 13.3254 13.3780 13.3780 13.5157 13.5157 13.6217 13.6217 13.7817 13.7817 14.0379 14.0379 14.2784 14.2784 14.5172 14.5172 14.6143 14.6143 14.8853 14.8853 16.0409 16.0409 16.1840 16.1840 16.3516 16.3516 17.3707 17.3707 17.4623 17.4623 17.5802 17.5802 18.8398 18.8398 19.5018 19.5018 19.5351 19.5351 19.9580 19.9580 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 8186 PWs) bands (ev): -70.6711 -70.6711 -70.6711 -70.6711 -70.6709 -70.6709 -70.6709 -70.6709 -39.1168 -39.1168 -39.1168 -39.1168 -39.1148 -39.1148 -39.1148 -39.1148 -27.1105 -27.1105 -27.1105 -27.1105 -27.1024 -27.1024 -27.1024 -27.1024 -26.9079 -26.9079 -26.9079 -26.9079 -26.9009 -26.9009 -26.9009 -26.9009 -0.8458 -0.8458 -0.8458 -0.8458 0.4790 0.4790 0.4790 0.4790 1.8078 1.8078 1.8078 1.8078 2.0999 2.0999 2.0999 2.0999 7.2550 7.2550 7.2550 7.2550 7.8771 7.8771 7.8771 7.8771 8.0248 8.0248 8.0248 8.0248 8.9435 8.9435 8.9435 8.9435 9.0976 9.0976 9.0976 9.0976 9.9910 9.9910 9.9910 9.9910 10.1087 10.1087 10.1087 10.1087 10.3857 10.3857 10.3857 10.3857 10.8649 10.8649 10.8649 10.8649 11.7947 11.7947 11.7947 11.7947 12.5177 12.5177 12.5177 12.5177 13.3305 13.3305 13.3305 13.3305 13.6195 13.6195 13.6195 13.6195 13.8148 13.8148 13.8148 13.8148 14.2719 14.2719 14.2719 14.2719 14.7129 14.7129 14.7129 14.7129 15.8631 15.8631 15.8631 15.8631 16.1624 16.1624 16.1624 16.1624 17.9777 17.9777 17.9777 17.9777 18.1397 18.1397 18.1397 18.1397 18.5159 18.5159 18.5159 18.5159 19.3914 19.3914 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8339 0.8339 0.8339 0.8339 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 8246 PWs) bands (ev): -70.6712 -70.6712 -70.6710 -70.6710 -70.6710 -70.6710 -70.6709 -70.6709 -39.1170 -39.1170 -39.1163 -39.1163 -39.1161 -39.1161 -39.1139 -39.1139 -27.1123 -27.1123 -27.1103 -27.1103 -27.1027 -27.1027 -27.1009 -27.1009 -26.9111 -26.9111 -26.9048 -26.9048 -26.9019 -26.9019 -26.8999 -26.8999 -1.2682 -1.2682 0.0693 0.0693 0.0854 0.0854 0.4258 0.4258 1.6750 1.6750 1.7411 1.7411 1.9395 1.9395 2.3919 2.3919 7.2545 7.2545 7.5521 7.5521 7.7276 7.7276 8.0540 8.0540 8.1568 8.1568 8.2358 8.2358 8.4338 8.4338 8.6898 8.6898 9.0567 9.0567 9.2066 9.2066 9.4466 9.4466 9.8562 9.8562 9.8976 9.8976 9.9587 9.9587 10.5403 10.5403 10.8440 10.8440 11.3167 11.3167 11.4088 11.4088 11.5155 11.5155 12.3843 12.3843 12.6576 12.6576 12.8124 12.8124 13.0245 13.0245 13.2004 13.2004 13.3302 13.3302 13.4203 13.4203 13.4542 13.4542 13.7868 13.7868 14.1021 14.1021 14.1975 14.1975 14.4485 14.4485 14.5637 14.5637 15.3804 15.3804 16.1863 16.1863 16.4449 16.4449 16.6038 16.6038 17.4598 17.4598 17.5333 17.5333 17.6400 17.6400 18.5528 18.5528 18.8723 18.8723 19.1472 19.1472 19.4005 19.4005 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 8236 PWs) bands (ev): -70.6711 -70.6711 -70.6711 -70.6711 -70.6710 -70.6710 -70.6710 -70.6710 -39.1165 -39.1165 -39.1165 -39.1165 -39.1151 -39.1151 -39.1151 -39.1151 -27.1102 -27.1102 -27.1102 -27.1102 -27.1029 -27.1029 -27.1029 -27.1029 -26.9076 -26.9076 -26.9076 -26.9076 -26.9014 -26.9014 -26.9014 -26.9014 -0.6228 -0.6228 -0.6228 -0.6228 0.3941 0.3941 0.3941 0.3941 1.7498 1.7498 1.7498 1.7498 1.8477 1.8477 1.8477 1.8477 7.5451 7.5451 7.5451 7.5451 7.7817 7.7817 7.7817 7.7817 7.8442 7.8442 7.8442 7.8442 8.6419 8.6419 8.6419 8.6419 9.4489 9.4489 9.4489 9.4489 9.9107 9.9107 9.9107 9.9107 10.1482 10.1482 10.1482 10.1482 10.3506 10.3506 10.3506 10.3506 11.6643 11.6643 11.6643 11.6643 11.9297 11.9297 11.9297 11.9297 12.3897 12.3897 12.3897 12.3897 12.9571 12.9571 12.9571 12.9571 13.4248 13.4248 13.4248 13.4248 13.7465 13.7465 13.7465 13.7465 14.2049 14.2049 14.2049 14.2049 14.5025 14.5025 14.5025 14.5025 16.2194 16.2194 16.2194 16.2194 16.3611 16.3611 16.3611 16.3611 17.9319 17.9319 17.9319 17.9319 18.1101 18.1101 18.1101 18.1101 18.6735 18.6735 18.6735 18.6735 19.1259 19.1259 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 8260 PWs) bands (ev): -70.6710 -70.6710 -70.6710 -70.6710 -70.6710 -70.6710 -70.6710 -70.6710 -39.1160 -39.1160 -39.1160 -39.1160 -39.1157 -39.1157 -39.1157 -39.1157 -27.1098 -27.1098 -27.1098 -27.1098 -27.1034 -27.1034 -27.1034 -27.1034 -26.9071 -26.9071 -26.9071 -26.9071 -26.9019 -26.9019 -26.9019 -26.9019 -0.0722 -0.0722 -0.0722 -0.0722 -0.0595 -0.0595 -0.0595 -0.0595 1.6659 1.6659 1.6659 1.6659 1.6904 1.6904 1.6904 1.6904 7.4956 7.4956 7.4956 7.4956 7.5000 7.5000 7.5000 7.5000 8.2418 8.2418 8.2418 8.2418 8.3170 8.3170 8.3170 8.3170 9.8800 9.8800 9.8800 9.8800 9.9550 9.9550 9.9550 9.9550 10.6959 10.6959 10.6959 10.6959 10.7411 10.7411 10.7411 10.7411 11.1948 11.1948 11.1948 11.1948 11.2085 11.2085 11.2085 11.2085 12.6871 12.6871 12.6871 12.6871 12.7850 12.7850 12.7850 12.7850 13.6792 13.6792 13.6792 13.6792 13.8100 13.8100 13.8100 13.8100 14.1300 14.1300 14.1300 14.1300 14.2626 14.2626 14.2626 14.2626 16.4052 16.4052 16.4052 16.4052 16.5294 16.5294 16.5294 16.5294 18.0389 18.0389 18.0389 18.0389 18.1076 18.1076 18.1076 18.1076 18.5997 18.5997 18.5997 18.5997 18.7031 18.7031 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 8261 PWs) bands (ev): -70.6712 -70.6712 -70.6710 -70.6710 -70.6710 -70.6710 -70.6710 -70.6710 -39.1167 -39.1167 -39.1162 -39.1162 -39.1161 -39.1161 -39.1143 -39.1143 -27.1117 -27.1117 -27.1098 -27.1098 -27.1046 -27.1046 -27.1002 -27.1002 -26.9105 -26.9105 -26.9049 -26.9049 -26.9019 -26.9019 -26.9005 -26.9005 -1.0317 -1.0317 0.1852 0.1852 0.2451 0.2451 0.2606 0.2606 1.5277 1.5277 1.5651 1.5651 1.8797 1.8797 2.0982 2.0982 7.3850 7.3850 7.4702 7.4702 7.4932 7.4932 8.0964 8.0964 8.1022 8.1022 8.1767 8.1767 8.7261 8.7261 8.8003 8.8003 8.8930 8.8930 9.2164 9.2164 9.2283 9.2283 9.9864 9.9864 10.3331 10.3331 10.3826 10.3826 10.9112 10.9112 10.9345 10.9345 11.0601 11.0601 11.4258 11.4258 11.8186 11.8186 11.9997 11.9997 12.6995 12.6995 12.8108 12.8108 12.9193 12.9193 13.0245 13.0245 13.1232 13.1232 13.1270 13.1270 13.7378 13.7378 13.9150 13.9150 13.9654 13.9654 14.1397 14.1397 14.1987 14.1987 14.4706 14.4706 15.8467 15.8467 16.3830 16.3830 16.7072 16.7072 16.7812 16.7812 17.4752 17.4752 17.7512 17.7512 17.8060 17.8060 18.3862 18.3862 18.5558 18.5558 18.6315 18.6315 19.2327 19.2327 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 8238 PWs) bands (ev): -70.6711 -70.6711 -70.6711 -70.6711 -70.6710 -70.6710 -70.6710 -70.6710 -39.1164 -39.1164 -39.1162 -39.1162 -39.1154 -39.1154 -39.1152 -39.1152 -27.1111 -27.1111 -27.1087 -27.1087 -27.1068 -27.1068 -27.0999 -27.0999 -26.9099 -26.9099 -26.9045 -26.9045 -26.9027 -26.9027 -26.9007 -26.9007 -0.4152 -0.4152 -0.4083 -0.4083 0.4188 0.4188 0.4480 0.4480 1.4063 1.4063 1.4464 1.4464 1.7423 1.7423 1.7932 1.7932 7.2420 7.2420 7.2975 7.2975 7.7251 7.7251 7.7353 7.7353 8.0514 8.0514 8.1277 8.1277 8.6849 8.6849 8.7614 8.7614 9.4302 9.4302 9.4964 9.4964 9.9893 9.9893 10.0250 10.0250 10.2427 10.2427 10.2776 10.2776 10.8736 10.8736 10.9530 10.9530 11.3868 11.3868 11.4111 11.4111 11.8259 11.8259 11.8838 11.8838 12.6259 12.6259 12.6489 12.6489 12.9052 12.9052 12.9426 12.9426 13.0546 13.0546 13.2389 13.2389 13.4010 13.4010 13.7305 13.7305 13.9214 13.9214 13.9708 13.9708 14.3176 14.3176 14.3668 14.3668 16.4346 16.4346 16.5140 16.5140 16.8892 16.8892 17.0376 17.0376 17.6862 17.6862 17.7515 17.7515 18.0668 18.0668 18.1311 18.1311 18.4490 18.4490 18.5901 18.5901 18.8966 18.8966 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 8240 PWs) bands (ev): -70.6710 -70.6710 -70.6710 -70.6710 -70.6710 -70.6710 -70.6710 -70.6710 -39.1161 -39.1161 -39.1158 -39.1158 -39.1157 -39.1157 -39.1157 -39.1157 -27.1099 -27.1099 -27.1099 -27.1099 -27.1081 -27.1081 -27.0988 -27.0988 -26.9108 -26.9108 -26.9033 -26.9033 -26.9018 -26.9018 -26.9018 -26.9018 0.0886 0.0886 0.1167 0.1167 0.1184 0.1184 0.1197 0.1197 1.4093 1.4093 1.4213 1.4213 1.4311 1.4311 1.4321 1.4321 7.3349 7.3349 7.3410 7.3410 7.3469 7.3469 7.3941 7.3941 8.3652 8.3652 8.4449 8.4449 8.4754 8.4754 8.4811 8.4811 9.8403 9.8403 9.9121 9.9121 9.9240 9.9240 9.9320 9.9320 10.9410 10.9410 11.0137 11.0137 11.0729 11.0729 11.1034 11.1034 11.3686 11.3686 11.3764 11.3764 11.5196 11.5196 11.5244 11.5244 12.5767 12.5767 12.6355 12.6355 12.6511 12.6511 12.7276 12.7276 13.2255 13.2255 13.2301 13.2301 13.3070 13.3070 13.3714 13.3714 13.6879 13.6879 13.9699 13.9699 13.9774 13.9774 14.0337 14.0337 16.9013 16.9013 16.9284 16.9284 16.9461 16.9461 17.1768 17.1768 17.7201 17.7201 17.8499 17.8499 17.8570 17.8570 17.9207 17.9207 18.7477 18.7477 18.9030 18.9030 18.9450 18.9450 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 8240 PWs) bands (ev): -70.6710 -70.6710 -70.6710 -70.6710 -70.6710 -70.6710 -70.6710 -70.6710 -39.1162 -39.1162 -39.1157 -39.1157 -39.1157 -39.1157 -39.1157 -39.1157 -27.1101 -27.1101 -27.1101 -27.1101 -27.1101 -27.1101 -27.0970 -27.0970 -26.9124 -26.9124 -26.9017 -26.9017 -26.9017 -26.9017 -26.9017 -26.9017 0.3534 0.3534 0.4090 0.4090 0.4090 0.4090 0.4090 0.4090 1.0637 1.0637 1.0637 1.0637 1.0637 1.0637 1.0656 1.0656 7.2191 7.2191 7.2191 7.2191 7.2191 7.2191 7.2736 7.2736 8.5669 8.5669 8.6865 8.6865 8.6865 8.6865 8.6865 8.6865 9.6390 9.6390 9.6888 9.6888 9.6888 9.6888 9.6888 9.6888 11.7246 11.7246 11.7246 11.7246 11.7246 11.7246 11.8927 11.8927 11.8927 11.8927 11.8927 11.8927 12.0796 12.0796 12.1046 12.1046 12.2944 12.2944 12.3926 12.3926 12.3926 12.3926 12.3926 12.3926 12.4994 12.4994 12.4994 12.4994 12.4994 12.4994 12.5699 12.5699 13.3347 13.3347 13.6576 13.6576 13.6576 13.6576 13.6576 13.6576 17.1419 17.1419 17.1419 17.1419 17.1419 17.1419 17.3893 17.3893 17.8574 17.8574 17.8574 17.8574 17.8574 17.8574 18.0386 18.0386 19.1368 19.1368 19.4377 19.4377 19.4377 19.4377 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 8236 PWs) bands (ev): -70.6711 -70.6711 -70.6711 -70.6711 -70.6710 -70.6710 -70.6710 -70.6710 -39.1166 -39.1166 -39.1164 -39.1164 -39.1152 -39.1152 -39.1150 -39.1150 -27.1117 -27.1117 -27.1071 -27.1071 -27.1059 -27.1059 -27.1015 -27.1015 -26.9088 -26.9088 -26.9052 -26.9052 -26.9038 -26.9038 -26.9001 -26.9001 -0.6281 -0.6281 -0.6228 -0.6228 0.3994 0.3994 0.4271 0.4271 1.5671 1.5671 1.6159 1.6159 1.9644 1.9644 2.0348 2.0348 7.1864 7.1864 7.2193 7.2193 7.8438 7.8438 7.8459 7.8459 8.2176 8.2176 8.2389 8.2389 8.5772 8.5772 8.7449 8.7449 9.5470 9.5470 9.5495 9.5495 9.7184 9.7184 9.7637 9.7637 10.0994 10.0994 10.1732 10.1732 10.4253 10.4253 10.4304 10.4304 11.1228 11.1228 11.1663 11.1663 11.8745 11.8745 11.9147 11.9147 12.8806 12.8806 12.8909 12.8909 13.0435 13.0435 13.1569 13.1569 13.3629 13.3629 13.3744 13.3744 13.5753 13.5753 13.8168 13.8168 14.1027 14.1027 14.2335 14.2335 14.4404 14.4404 14.4906 14.4906 16.0050 16.0050 16.1288 16.1288 16.5868 16.5868 16.7443 16.7443 17.8551 17.8551 17.9073 17.9073 18.0454 18.0454 18.0959 18.0959 18.5389 18.5389 18.5666 18.5666 18.8275 18.8275 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.7349 ev ! total energy = -967.05288106 Ry Harris-Foulkes estimate = -967.05288105 Ry estimated scf accuracy < 3.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -227.60421455 Ry hartree contribution = 172.35917747 Ry xc contribution = -194.64006865 Ry ewald contribution = -717.16769013 Ry smearing contrib. (-TS) = -0.00008520 Ry convergence has been achieved in 11 iterations Writing output data file OsS2.save init_run : 9.00s CPU 19.40s WALL ( 1 calls) electrons : 224.39s CPU 229.46s WALL ( 1 calls) Called by init_run: wfcinit : 5.40s CPU 5.97s WALL ( 1 calls) potinit : 0.30s CPU 1.41s WALL ( 1 calls) Called by electrons: c_bands : 187.70s CPU 190.80s WALL ( 12 calls) sum_band : 27.16s CPU 27.77s WALL ( 12 calls) v_of_rho : 0.17s CPU 0.85s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.16s CPU 0.56s WALL ( 12 calls) newd : 9.77s CPU 9.97s WALL ( 12 calls) mix_rho : 0.25s CPU 1.13s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.34s WALL ( 275 calls) cegterg : 180.53s CPU 183.49s WALL ( 132 calls) Called by sum_band: sum_band:bec : 4.14s CPU 4.21s WALL ( 132 calls) addusdens : 2.76s CPU 2.78s WALL ( 12 calls) Called by *egterg: h_psi : 88.09s CPU 89.03s WALL ( 450 calls) s_psi : 16.84s CPU 16.87s WALL ( 450 calls) g_psi : 0.11s CPU 0.12s WALL ( 307 calls) cdiaghg : 50.07s CPU 50.14s WALL ( 428 calls) cegterg:over : 12.78s CPU 12.77s WALL ( 307 calls) cegterg:upda : 3.77s CPU 3.78s WALL ( 307 calls) cegterg:last : 2.34s CPU 2.35s WALL ( 132 calls) Called by h_psi: h_psi:vloc : 57.98s CPU 58.41s WALL ( 450 calls) h_psi:vnl : 29.93s CPU 30.42s WALL ( 450 calls) add_vuspsi : 12.91s CPU 13.24s WALL ( 450 calls) General routines calbec : 23.74s CPU 23.79s WALL ( 582 calls) fft : 0.52s CPU 1.52s WALL ( 366 calls) ffts : 0.08s CPU 0.07s WALL ( 96 calls) fftw : 66.55s CPU 66.91s WALL ( 207308 calls) interpolate : 0.24s CPU 0.25s WALL ( 96 calls) Parallel routines fft_scatter : 37.02s CPU 37.27s WALL ( 207770 calls) PWSCF : 4m 3.30s CPU 4m41.29s WALL This run was terminated on: 17: 2:29 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=