Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54: 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 35 10 1817 1363 210 Max 44 36 11 1823 1376 217 Sum 1555 1285 367 65541 49305 7633 bravais-lattice index = 14 lattice parameter (alat) = 8.3656 a.u. unit-cell volume = 666.0031 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 8.365628 celldm(2)= 1.000000 celldm(3)= 1.313560 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 1.313560 ) 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 0.761290 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Na 9.00 22.98980 Na( 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 ) ( -0.6567801 ) 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 ) ( 0.6567801 ) 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 ) ( -0.6567801 ) 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 ) ( -0.6567801 ) 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 ) ( 0.6567801 ) 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 ) ( 0.6567801 ) 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 ) ( 0.6567801 ) 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 ) ( -0.6567801 ) 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 ) ( 0.6567801 ) 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 ) ( 0.6567801 ) 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 ) ( -0.6567801 ) 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 ) ( -0.6567801 ) 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= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1903224), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3806449), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1903224), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.3806449), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1903224), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.3806449), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1903224), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3806449), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1903224), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3806449), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1903224), wk = 0.1666667 k( 18) = ( 0.1666667 0.4811252 -0.3806449), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1903224), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3806449), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1666667 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 Dense grid: 65541 G-vectors FFT dimensions: ( 48, 48, 64) Smooth grid: 49305 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 354, 58) NL pseudopotentials 0.33 Mb ( 177, 124) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1819) G-vector shells 0.01 Mb ( 895) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.25 Mb ( 354, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.22 Mb ( 124, 2, 58) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 47.97477, renormalised to 48.00000 Starting wfc are 56 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.3 secs per-process dynamical memory: 27.8 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.21E-04, avg # of iterations = 1.2 total cpu time spent up to now is 7.5 secs total energy = -431.43703482 Ry Harris-Foulkes estimate = -431.64079765 Ry estimated scf accuracy < 0.29705118 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-04, avg # of iterations = 2.4 total cpu time spent up to now is 10.3 secs total energy = -431.51934898 Ry Harris-Foulkes estimate = -431.57387438 Ry estimated scf accuracy < 0.10527576 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 2.3 total cpu time spent up to now is 12.9 secs total energy = -431.54037851 Ry Harris-Foulkes estimate = -431.54037022 Ry estimated scf accuracy < 0.00125042 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-06, avg # of iterations = 5.6 total cpu time spent up to now is 16.4 secs total energy = -431.54049013 Ry Harris-Foulkes estimate = -431.54048927 Ry estimated scf accuracy < 0.00000586 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 3.8 total cpu time spent up to now is 20.1 secs total energy = -431.54049401 Ry Harris-Foulkes estimate = -431.54049337 Ry estimated scf accuracy < 0.00000071 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-09, avg # of iterations = 2.0 total cpu time spent up to now is 22.8 secs total energy = -431.54049421 Ry Harris-Foulkes estimate = -431.54049420 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 2.0 total cpu time spent up to now is 25.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6137 PWs) bands (ev): -46.1530 -46.1530 -46.1359 -46.1359 -45.2876 -45.2876 -45.2868 -45.2868 -18.2837 -18.2837 -18.1887 -18.1887 -18.0672 -18.0672 -18.0216 -18.0216 -17.9953 -17.9953 -17.9875 -17.9875 -17.3853 -17.3853 -17.3652 -17.3652 -17.2176 -17.2176 -17.2004 -17.2004 -17.1963 -17.1963 -17.1686 -17.1686 -6.1296 -6.1296 -5.2463 -5.2463 2.4903 2.4903 3.9315 3.9315 3.9795 3.9795 4.5619 4.5619 4.6165 4.6165 5.5825 5.5825 8.0616 8.0616 9.6262 9.6262 11.9465 11.9465 11.9645 11.9645 12.7720 12.7744 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 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 0.1903 ( 6107 PWs) bands (ev): -46.1505 -46.1505 -46.1384 -46.1384 -45.2875 -45.2875 -45.2869 -45.2869 -18.2617 -18.2617 -18.1936 -18.1936 -18.0650 -18.0650 -18.0165 -18.0165 -18.0149 -18.0149 -17.9925 -17.9925 -17.3823 -17.3823 -17.3682 -17.3682 -17.2149 -17.2149 -17.2028 -17.2028 -17.1926 -17.1926 -17.1731 -17.1731 -6.0089 -6.0089 -5.3856 -5.3856 2.7940 2.7940 4.0173 4.0173 4.0657 4.0657 4.4604 4.4604 4.5160 4.5160 4.8157 4.8157 8.7497 8.7497 9.7321 9.7321 11.6155 11.6155 11.6282 11.6282 12.2329 12.2372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3806 ( 6184 PWs) bands (ev): -46.1445 -46.1445 -46.1445 -46.1445 -45.2873 -45.2873 -45.2873 -45.2873 -18.2187 -18.2187 -18.2187 -18.2187 -18.0499 -18.0499 -18.0499 -18.0499 -18.0047 -18.0047 -18.0047 -18.0047 -17.3755 -17.3755 -17.3755 -17.3755 -17.2089 -17.2089 -17.2089 -17.2089 -17.1837 -17.1837 -17.1837 -17.1837 -5.7064 -5.7064 -5.7064 -5.7064 3.6397 3.6397 3.6397 3.6397 4.2347 4.2347 4.2347 4.2347 4.2837 4.2837 4.2837 4.2837 9.5896 9.5896 9.5896 9.5896 11.6531 11.6531 11.6532 11.6533 11.6640 11.6640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 6151 PWs) bands (ev): -46.1529 -46.1529 -46.1359 -46.1359 -45.2877 -45.2877 -45.2868 -45.2868 -18.2852 -18.2852 -18.1896 -18.1896 -18.0693 -18.0693 -18.0235 -18.0235 -17.9954 -17.9954 -17.9895 -17.9895 -17.3822 -17.3822 -17.3692 -17.3692 -17.2162 -17.2162 -17.2052 -17.2052 -17.1927 -17.1927 -17.1712 -17.1712 -6.0184 -6.0184 -5.2429 -5.2429 2.6630 2.6630 3.5351 3.5351 3.8268 3.8268 4.0765 4.0765 4.6191 4.6191 5.3611 5.3611 8.9189 8.9189 10.1873 10.1873 11.3135 11.3135 12.3613 12.3615 12.3884 12.5366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1903 ( 6154 PWs) bands (ev): -46.1504 -46.1504 -46.1384 -46.1384 -45.2876 -45.2876 -45.2870 -45.2870 -18.2632 -18.2632 -18.1945 -18.1945 -18.0671 -18.0671 -18.0188 -18.0188 -18.0154 -18.0154 -17.9946 -17.9946 -17.3805 -17.3805 -17.3713 -17.3713 -17.2152 -17.2152 -17.2073 -17.2073 -17.1893 -17.1893 -17.1742 -17.1742 -5.9090 -5.9090 -5.3607 -5.3607 2.7733 2.7733 3.6549 3.6549 3.9098 3.9098 3.9545 3.9545 4.4858 4.4858 5.0630 5.0630 9.2226 9.2226 10.2465 10.2465 11.5400 11.5401 11.8144 11.8144 11.9310 11.9310 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3806 ( 6158 PWs) bands (ev): -46.1444 -46.1444 -46.1444 -46.1444 -45.2873 -45.2873 -45.2873 -45.2873 -18.2195 -18.2195 -18.2195 -18.2195 -18.0512 -18.0512 -18.0512 -18.0512 -18.0066 -18.0066 -18.0066 -18.0066 -17.3760 -17.3760 -17.3760 -17.3760 -17.2116 -17.2116 -17.2116 -17.2116 -17.1816 -17.1816 -17.1816 -17.1816 -5.6391 -5.6391 -5.6391 -5.6391 3.1711 3.1711 3.1711 3.1711 4.1898 4.1898 4.1898 4.1898 4.4501 4.4501 4.4501 4.4501 9.8413 9.8413 9.8413 9.8413 11.7637 11.7637 11.7638 11.7638 12.0911 12.0911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 6181 PWs) bands (ev): -46.1526 -46.1526 -46.1358 -46.1358 -45.2877 -45.2877 -45.2870 -45.2870 -18.2881 -18.2881 -18.1914 -18.1914 -18.0738 -18.0738 -18.0276 -18.0276 -17.9955 -17.9955 -17.9934 -17.9934 -17.3803 -17.3803 -17.3733 -17.3733 -17.2172 -17.2172 -17.2112 -17.2112 -17.1857 -17.1857 -17.1760 -17.1760 -5.7555 -5.7555 -5.2677 -5.2677 2.7051 2.7051 3.1277 3.1277 3.5438 3.5438 3.6309 3.6309 4.6251 4.6251 4.8138 4.8138 9.6211 9.6211 10.4297 10.4297 11.5376 11.5376 12.2287 12.2288 12.3694 12.3695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1903 ( 6173 PWs) bands (ev): -46.1501 -46.1501 -46.1383 -46.1383 -45.2876 -45.2876 -45.2871 -45.2871 -18.2656 -18.2656 -18.1964 -18.1964 -18.0712 -18.0712 -18.0228 -18.0228 -18.0166 -18.0166 -17.9986 -17.9986 -17.3793 -17.3793 -17.3744 -17.3744 -17.2169 -17.2169 -17.2128 -17.2128 -17.1836 -17.1836 -17.1768 -17.1768 -5.6787 -5.6787 -5.3322 -5.3322 2.4758 2.4758 2.9843 2.9843 3.7434 3.7434 3.8583 3.8583 4.4461 4.4461 4.9178 4.9178 9.5803 9.5803 10.2625 10.2625 11.9493 11.9493 12.2086 12.2087 12.3773 12.7360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3806 ( 6166 PWs) bands (ev): -46.1442 -46.1442 -46.1442 -46.1442 -45.2873 -45.2873 -45.2873 -45.2873 -18.2214 -18.2214 -18.2214 -18.2214 -18.0541 -18.0541 -18.0541 -18.0541 -18.0108 -18.0108 -18.0108 -18.0108 -17.3769 -17.3769 -17.3769 -17.3769 -17.2154 -17.2154 -17.2154 -17.2154 -17.1795 -17.1795 -17.1795 -17.1795 -5.4994 -5.4994 -5.4994 -5.4994 2.5390 2.5390 2.5390 2.5390 4.0665 4.0665 4.0665 4.0665 4.5826 4.5826 4.5826 4.5826 9.8839 9.8839 9.8839 9.8839 12.3048 12.3048 12.3048 12.3048 13.2336 13.2338 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 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 ( 6156 PWs) bands (ev): -46.1525 -46.1525 -46.1358 -46.1358 -45.2876 -45.2876 -45.2871 -45.2871 -18.2893 -18.2893 -18.1923 -18.1923 -18.0760 -18.0760 -18.0297 -18.0297 -17.9960 -17.9960 -17.9947 -17.9947 -17.3836 -17.3836 -17.3709 -17.3709 -17.2211 -17.2211 -17.2104 -17.2104 -17.1811 -17.1811 -17.1793 -17.1793 -5.5653 -5.5653 -5.3339 -5.3339 2.3365 2.3365 3.3570 3.3570 3.5300 3.5300 3.5643 3.5643 4.3515 4.3515 4.6217 4.6217 9.4156 9.4156 10.5097 10.5097 11.1278 11.1278 11.8589 11.8589 12.9910 12.9910 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 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 0.1903 ( 6184 PWs) bands (ev): -46.1500 -46.1500 -46.1383 -46.1383 -45.2875 -45.2875 -45.2872 -45.2872 -18.2669 -18.2669 -18.1973 -18.1973 -18.0734 -18.0734 -18.0247 -18.0247 -18.0172 -18.0172 -18.0006 -18.0006 -17.3816 -17.3816 -17.3728 -17.3728 -17.2199 -17.2199 -17.2126 -17.2126 -17.1803 -17.1803 -17.1792 -17.1792 -5.5206 -5.5206 -5.3557 -5.3557 2.2048 2.2048 2.8052 2.8052 3.6672 3.6672 3.9581 3.9581 4.4185 4.4185 4.7472 4.7472 9.6879 9.6879 9.7770 9.7770 12.2233 12.2233 12.3894 12.3894 12.4485 12.4485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3806 ( 6172 PWs) bands (ev): -46.1441 -46.1441 -46.1441 -46.1441 -45.2873 -45.2873 -45.2873 -45.2873 -18.2223 -18.2223 -18.2223 -18.2223 -18.0557 -18.0557 -18.0557 -18.0557 -18.0129 -18.0129 -18.0129 -18.0129 -17.3771 -17.3771 -17.3771 -17.3771 -17.2167 -17.2167 -17.2167 -17.2167 -17.1792 -17.1792 -17.1792 -17.1792 -5.4266 -5.4266 -5.4266 -5.4266 2.2775 2.2775 2.2775 2.2775 4.0086 4.0086 4.0086 4.0086 4.6138 4.6138 4.6138 4.6138 9.8604 9.8604 9.8604 9.8604 11.9622 11.9622 11.9622 11.9622 13.6859 13.6859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 6177 PWs) bands (ev): -46.1527 -46.1527 -46.1358 -46.1358 -45.2877 -45.2877 -45.2869 -45.2869 -18.2873 -18.2873 -18.1909 -18.1909 -18.0726 -18.0726 -18.0267 -18.0267 -17.9955 -17.9955 -17.9926 -17.9926 -17.3782 -17.3782 -17.3748 -17.3748 -17.2149 -17.2149 -17.2117 -17.2117 -17.1876 -17.1876 -17.1748 -17.1748 -5.8307 -5.8307 -5.2532 -5.2532 2.9831 2.9831 3.0529 3.0529 3.3049 3.3049 3.9485 3.9485 4.4969 4.4969 4.9828 4.9828 9.8623 9.8623 10.9506 10.9506 11.0279 11.0279 11.3804 11.3804 11.9324 11.9324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1903 ( 6169 PWs) bands (ev): -46.1502 -46.1502 -46.1383 -46.1383 -45.2876 -45.2876 -45.2870 -45.2870 -18.2649 -18.2649 -18.1960 -18.1960 -18.0700 -18.0700 -18.0221 -18.0221 -18.0163 -18.0163 -17.9975 -17.9975 -17.3778 -17.3778 -17.3754 -17.3754 -17.2152 -17.2152 -17.2127 -17.2127 -17.1850 -17.1850 -17.1761 -17.1761 -5.7434 -5.7434 -5.3338 -5.3338 2.6971 2.6971 3.0036 3.0036 3.7633 3.7633 3.9152 3.9152 4.3054 4.3054 5.0264 5.0264 9.8046 9.8046 10.7864 10.7864 11.3336 11.3336 11.4071 11.4071 12.5539 12.5539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.3806 ( 6178 PWs) bands (ev): -46.1443 -46.1443 -46.1443 -46.1443 -45.2873 -45.2873 -45.2873 -45.2873 -18.2218 -18.2218 -18.2200 -18.2200 -18.0551 -18.0551 -18.0517 -18.0517 -18.0129 -18.0129 -18.0067 -18.0067 -17.3768 -17.3768 -17.3766 -17.3766 -17.2151 -17.2151 -17.2141 -17.2141 -17.1801 -17.1801 -17.1799 -17.1799 -5.5354 -5.5354 -5.5351 -5.5351 2.7367 2.7367 2.7403 2.7403 3.9073 3.9073 3.9270 3.9270 4.6555 4.6555 4.6760 4.6760 10.0778 10.0778 10.0882 10.0882 12.0581 12.0581 12.0629 12.0629 12.5941 12.5946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 6175 PWs) bands (ev): -46.1525 -46.1525 -46.1358 -46.1358 -45.2876 -45.2876 -45.2871 -45.2871 -18.2893 -18.2893 -18.1925 -18.1925 -18.0756 -18.0756 -18.0300 -18.0300 -17.9960 -17.9960 -17.9951 -17.9951 -17.3807 -17.3807 -17.3737 -17.3737 -17.2188 -17.2188 -17.2126 -17.2126 -17.1820 -17.1820 -17.1786 -17.1786 -5.5824 -5.5824 -5.3168 -5.3168 2.4703 2.4703 3.2649 3.2649 3.5028 3.5028 3.5786 3.5786 4.3735 4.3735 4.4356 4.4356 10.0112 10.0112 10.5546 10.5546 11.1404 11.1404 12.2348 12.2348 12.5893 12.5893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1903 ( 6169 PWs) bands (ev): -46.1500 -46.1500 -46.1382 -46.1382 -45.2875 -45.2875 -45.2872 -45.2872 -18.2667 -18.2667 -18.1974 -18.1974 -18.0730 -18.0730 -18.0258 -18.0258 -18.0172 -18.0172 -18.0000 -18.0000 -17.3795 -17.3795 -17.3746 -17.3746 -17.2185 -17.2185 -17.2136 -17.2136 -17.1811 -17.1811 -17.1787 -17.1787 -5.5333 -5.5333 -5.3443 -5.3443 2.4105 2.4105 2.8189 2.8189 3.3267 3.3267 4.0881 4.0881 4.1981 4.1981 4.8233 4.8233 10.1195 10.1195 10.4295 10.4295 11.5802 11.5802 12.1450 12.1450 12.4979 12.4979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.3806 ( 6168 PWs) bands (ev): -46.1441 -46.1441 -46.1441 -46.1441 -45.2873 -45.2873 -45.2873 -45.2873 -18.2242 -18.2242 -18.2205 -18.2205 -18.0588 -18.0588 -18.0523 -18.0523 -18.0191 -18.0191 -18.0070 -18.0070 -17.3772 -17.3772 -17.3766 -17.3766 -17.2179 -17.2179 -17.2149 -17.2149 -17.1797 -17.1797 -17.1794 -17.1794 -5.4282 -5.4282 -5.4276 -5.4276 2.4353 2.4353 2.4407 2.4407 3.5794 3.5794 3.5982 3.5982 4.8162 4.8162 4.8366 4.8366 10.2909 10.2909 10.3023 10.3023 12.0163 12.0163 12.0169 12.0169 13.0225 13.0260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 6177 PWs) bands (ev): -46.1524 -46.1524 -46.1358 -46.1358 -45.2874 -45.2874 -45.2874 -45.2874 -18.2897 -18.2897 -18.1932 -18.1932 -18.0762 -18.0762 -18.0315 -18.0315 -17.9966 -17.9966 -17.9958 -17.9958 -17.3775 -17.3775 -17.3772 -17.3772 -17.2180 -17.2180 -17.2149 -17.2149 -17.1802 -17.1802 -17.1798 -17.1798 -5.4184 -5.4184 -5.4174 -5.4174 2.4065 2.4065 3.3266 3.3266 3.3650 3.3650 3.9716 3.9716 3.9768 3.9768 4.1256 4.1256 10.0784 10.0784 10.5845 10.5845 12.2114 12.2114 12.2278 12.2278 12.5324 12.5324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1903 ( 6153 PWs) bands (ev): -46.1500 -46.1500 -46.1382 -46.1382 -45.2873 -45.2873 -45.2873 -45.2873 -18.2672 -18.2672 -18.1980 -18.1980 -18.0736 -18.0736 -18.0280 -18.0280 -18.0174 -18.0174 -18.0002 -18.0002 -17.3771 -17.3771 -17.3768 -17.3768 -17.2185 -17.2185 -17.2143 -17.2143 -17.1802 -17.1802 -17.1797 -17.1797 -5.4057 -5.4057 -5.4047 -5.4047 2.5945 2.5945 2.8483 2.8483 2.8709 2.8709 3.7741 3.7741 4.5643 4.5643 4.5804 4.5804 10.6754 10.6754 10.7453 10.7453 11.8292 11.8292 11.8328 11.8328 12.4290 12.4290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.3806 ( 6156 PWs) bands (ev): -46.1441 -46.1441 -46.1441 -46.1441 -45.2873 -45.2873 -45.2873 -45.2873 -18.2256 -18.2256 -18.2200 -18.2200 -18.0609 -18.0609 -18.0513 -18.0513 -18.0234 -18.0234 -18.0052 -18.0052 -17.3772 -17.3772 -17.3761 -17.3761 -17.2190 -17.2190 -17.2140 -17.2140 -17.1804 -17.1804 -17.1796 -17.1796 -5.3929 -5.3929 -5.3919 -5.3919 2.5804 2.5804 2.5993 2.5993 3.0978 3.0978 3.1287 3.1287 4.9514 4.9514 4.9729 4.9729 11.0650 11.0650 11.0901 11.0901 11.4154 11.4154 11.4197 11.4197 13.3729 13.9575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.4641 ev ! total energy = -431.54049422 Ry Harris-Foulkes estimate = -431.54049422 Ry estimated scf accuracy < 7.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -287.59601484 Ry hartree contribution = 160.27356280 Ry xc contribution = -69.96938596 Ry ewald contribution = -234.24865621 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file Na2S.save init_run : 0.97s CPU 1.03s WALL ( 1 calls) electrons : 22.86s CPU 23.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.74s CPU 0.77s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 19.28s CPU 19.58s WALL ( 8 calls) sum_band : 3.20s CPU 3.24s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.34s CPU 0.36s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.06s WALL ( 357 calls) cegterg : 18.45s CPU 18.68s WALL ( 168 calls) Called by sum_band: sum_band:bec : 0.44s CPU 0.43s WALL ( 168 calls) addusdens : 0.23s CPU 0.23s WALL ( 8 calls) Called by *egterg: h_psi : 12.42s CPU 12.67s WALL ( 683 calls) s_psi : 0.58s CPU 0.57s WALL ( 683 calls) g_psi : 0.05s CPU 0.03s WALL ( 494 calls) cdiaghg : 3.86s CPU 3.92s WALL ( 641 calls) cegterg:over : 0.57s CPU 0.64s WALL ( 494 calls) cegterg:upda : 0.57s CPU 0.56s WALL ( 494 calls) cegterg:last : 0.20s CPU 0.21s WALL ( 168 calls) cdiaghg:chol : 0.24s CPU 0.23s WALL ( 641 calls) cdiaghg:inve : 0.12s CPU 0.14s WALL ( 641 calls) cdiaghg:para : 0.24s CPU 0.23s WALL ( 1282 calls) Called by h_psi: h_psi:vloc : 11.01s CPU 11.20s WALL ( 683 calls) h_psi:vnl : 1.38s CPU 1.42s WALL ( 683 calls) add_vuspsi : 0.63s CPU 0.67s WALL ( 683 calls) General routines calbec : 0.97s CPU 0.99s WALL ( 851 calls) fft : 0.04s CPU 0.06s WALL ( 242 calls) ffts : 0.02s CPU 0.01s WALL ( 64 calls) fftw : 12.44s CPU 12.67s WALL ( 120588 calls) interpolate : 0.03s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 4.11s CPU 4.25s WALL ( 120894 calls) PWSCF : 26.25s CPU 29.94s WALL This run was terminated on: 20:54:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=