Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:33 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 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 14 4 1554 940 148 Max 21 15 5 1567 965 163 Sum 721 511 151 56037 34221 5569 bravais-lattice index = 14 lattice parameter (alat) = 6.2550 a.u. unit-cell volume = 761.3160 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 6.254993 celldm(2)= 1.000000 celldm(3)= 3.592145 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 3.592145 ) 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 0.278385 ) 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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) Nb 13.00 92.90640 Nb( 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 ) ( -1.7960725 ) 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 ) ( 1.7960725 ) 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 ) ( -1.7960725 ) 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 ) ( -1.7960725 ) 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 ) ( 1.7960725 ) 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 ) ( 1.7960725 ) 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 ) ( 1.7960725 ) 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 ) ( -1.7960725 ) 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 ) ( 1.7960725 ) 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 ) ( 1.7960725 ) 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 ) ( -1.7960725 ) 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 ) ( -1.7960725 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0927951), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0927951), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0927951), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0927951), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0927951), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0927951), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0927951), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0927951), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0927951), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0927951), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 56037 G-vectors FFT dimensions: ( 36, 36, 120) Smooth grid: 34221 G-vectors FFT dimensions: ( 27, 27, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 274, 60) NL pseudopotentials 0.43 Mb ( 137, 204) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1560) G-vector shells 0.01 Mb ( 731) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.00 Mb ( 274, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.37 Mb ( 204, 2, 60) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 49.99722, renormalised to 50.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 33.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.97E-04, avg # of iterations = 1.6 total cpu time spent up to now is 8.4 secs total energy = -320.20457174 Ry Harris-Foulkes estimate = -320.36457053 Ry estimated scf accuracy < 0.24996567 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-04, avg # of iterations = 3.0 total cpu time spent up to now is 11.2 secs total energy = -320.26770577 Ry Harris-Foulkes estimate = -320.31424012 Ry estimated scf accuracy < 0.08197338 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 3.1 total cpu time spent up to now is 13.9 secs total energy = -320.28637835 Ry Harris-Foulkes estimate = -320.28648797 Ry estimated scf accuracy < 0.00111772 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 7.5 total cpu time spent up to now is 18.4 secs total energy = -320.28652041 Ry Harris-Foulkes estimate = -320.28692367 Ry estimated scf accuracy < 0.00091761 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 3.0 total cpu time spent up to now is 21.0 secs total energy = -320.28671079 Ry Harris-Foulkes estimate = -320.28683317 Ry estimated scf accuracy < 0.00039100 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-07, avg # of iterations = 2.6 total cpu time spent up to now is 23.4 secs total energy = -320.28677082 Ry Harris-Foulkes estimate = -320.28677074 Ry estimated scf accuracy < 0.00000121 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-09, avg # of iterations = 4.8 total cpu time spent up to now is 27.3 secs total energy = -320.28677309 Ry Harris-Foulkes estimate = -320.28677369 Ry estimated scf accuracy < 0.00000150 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-09, avg # of iterations = 3.0 total cpu time spent up to now is 29.9 secs total energy = -320.28677340 Ry Harris-Foulkes estimate = -320.28677342 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 2.8 total cpu time spent up to now is 32.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4201 PWs) bands (ev): -45.0263 -45.0263 -45.0262 -45.0262 -22.5416 -22.5416 -22.5415 -22.5415 -20.5137 -20.5137 -20.5135 -20.5135 -20.3520 -20.3520 -20.3520 -20.3520 -4.3245 -4.3245 -4.0441 -4.0441 -2.8655 -2.8655 -2.3671 -2.3671 3.7594 3.7594 4.9200 4.9200 6.9271 6.9271 6.9412 6.9412 6.9599 6.9599 6.9780 6.9780 7.4566 7.4566 8.0891 8.0891 8.1152 8.1152 8.1587 8.1587 8.1845 8.1845 9.8073 9.8073 10.4553 10.4553 11.5457 11.5457 12.6163 12.6163 12.6838 12.6838 12.8159 12.8159 12.8850 12.8850 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 0.0008 0.0008 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 0.0928 ( 4232 PWs) bands (ev): -45.0266 -45.0266 -45.0264 -45.0264 -22.5416 -22.5416 -22.5416 -22.5416 -20.5137 -20.5137 -20.5135 -20.5135 -20.3520 -20.3520 -20.3520 -20.3520 -4.2672 -4.2672 -4.1303 -4.1303 -2.7279 -2.7279 -2.4822 -2.4822 3.9922 3.9922 4.5481 4.5481 6.9351 6.9351 6.9512 6.9512 6.9515 6.9515 6.9690 6.9690 7.9877 7.9877 8.0958 8.0958 8.1097 8.1097 8.1654 8.1654 8.1783 8.1783 9.0224 9.0224 10.9841 10.9841 11.4111 11.4111 12.6537 12.6537 12.7190 12.7190 12.7483 12.7483 12.8120 12.8120 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 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 4248 PWs) bands (ev): -45.0207 -45.0207 -45.0205 -45.0205 -22.5586 -22.5586 -22.5586 -22.5586 -20.5222 -20.5222 -20.5220 -20.5220 -20.3931 -20.3931 -20.3930 -20.3930 -4.1162 -4.1162 -3.8414 -3.8414 -2.8030 -2.8030 -2.3411 -2.3411 3.9829 3.9829 5.1245 5.1245 6.4759 6.4759 6.5353 6.5353 6.8698 6.8698 7.1412 7.1412 7.1879 7.1879 7.6181 7.6181 7.7860 7.7860 7.8538 7.8538 8.4094 8.4094 9.7613 9.7613 10.3109 10.3109 10.8849 10.8849 12.6622 12.6622 12.7326 12.7326 12.8373 12.8373 12.8631 12.8631 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 0.0219 0.0219 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 0.1443 0.0928 ( 4241 PWs) bands (ev): -45.0205 -45.0205 -45.0205 -45.0205 -22.5586 -22.5586 -22.5586 -22.5586 -20.5221 -20.5221 -20.5220 -20.5220 -20.3930 -20.3930 -20.3930 -20.3930 -4.0607 -4.0607 -3.9270 -3.9270 -2.6730 -2.6730 -2.4459 -2.4459 4.2032 4.2032 4.7424 4.7424 6.4880 6.4880 6.5183 6.5183 7.1467 7.1467 7.1745 7.1745 7.2162 7.2162 7.5418 7.5418 7.8033 7.8033 7.8372 7.8372 8.5966 8.5966 9.2117 9.2117 10.6096 10.6096 10.8242 10.8242 12.6613 12.6613 12.6966 12.6966 12.8911 12.8911 12.9715 12.9715 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 4264 PWs) bands (ev): -45.0062 -45.0062 -45.0059 -45.0059 -22.6027 -22.6027 -22.6027 -22.6027 -20.5715 -20.5715 -20.5714 -20.5714 -20.4564 -20.4564 -20.4564 -20.4564 -3.5777 -3.5777 -3.3307 -3.3307 -2.6398 -2.6398 -2.2780 -2.2780 4.3712 4.3712 5.1953 5.1953 5.9012 5.9012 6.0017 6.0017 6.0555 6.0555 6.7156 6.7156 7.1636 7.1636 7.2647 7.2647 7.6377 7.6377 7.7351 7.7351 8.1967 8.1967 9.4185 9.4185 9.6086 9.6086 9.9102 9.9102 12.4486 12.4486 12.5515 12.5515 12.8085 12.8085 12.9868 12.9868 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 0.9994 0.9994 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 0.0928 ( 4280 PWs) bands (ev): -45.0062 -45.0062 -45.0061 -45.0061 -22.6027 -22.6027 -22.6027 -22.6027 -20.5715 -20.5715 -20.5714 -20.5714 -20.4564 -20.4564 -20.4564 -20.4564 -3.5294 -3.5294 -3.4105 -3.4105 -2.5323 -2.5323 -2.3560 -2.3560 4.5390 4.5390 4.9412 4.9412 5.8245 5.8245 5.8622 5.8622 6.4141 6.4141 6.6566 6.6566 7.1852 7.1852 7.2349 7.2349 7.6666 7.6666 7.7145 7.7145 8.4410 8.4410 9.0059 9.0059 9.7699 9.7699 9.8754 9.8754 12.5846 12.5846 12.6058 12.6058 12.7362 12.7362 12.8482 12.8482 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 0.0117 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 4296 PWs) bands (ev): -44.9918 -44.9918 -44.9915 -44.9915 -22.6512 -22.6512 -22.6512 -22.6512 -20.6581 -20.6581 -20.6580 -20.6580 -20.4732 -20.4732 -20.4731 -20.4731 -2.9594 -2.9594 -2.7875 -2.7875 -2.4493 -2.4493 -2.2212 -2.2212 4.2685 4.2685 4.5921 4.5921 5.3766 5.3766 5.8592 5.8592 5.9622 5.9622 6.0193 6.0193 6.6847 6.6847 6.7996 6.7996 7.8302 7.8302 8.1205 8.1205 8.2949 8.2949 9.1192 9.1192 9.2590 9.2590 9.5547 9.5547 12.5710 12.5710 12.7107 12.7107 12.8107 12.8107 13.4038 13.4038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0928 ( 4281 PWs) bands (ev): -44.9915 -44.9915 -44.9915 -44.9915 -22.6512 -22.6512 -22.6512 -22.6512 -20.6581 -20.6581 -20.6580 -20.6580 -20.4732 -20.4732 -20.4731 -20.4731 -2.9273 -2.9273 -2.8460 -2.8460 -2.3771 -2.3771 -2.2676 -2.2676 4.3556 4.3556 4.5207 4.5207 5.4087 5.4087 5.5958 5.5958 6.0546 6.0546 6.1120 6.1120 6.7111 6.7111 6.7683 6.7683 8.0833 8.0833 8.1812 8.1812 8.2514 8.2514 8.6812 8.6812 9.4541 9.4541 9.5383 9.5383 12.6032 12.6032 12.6754 12.6754 12.9033 12.9033 13.1507 13.1507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4302 PWs) bands (ev): -44.9858 -44.9858 -44.9853 -44.9853 -22.6726 -22.6726 -22.6725 -22.6725 -20.6966 -20.6966 -20.6966 -20.6966 -20.4748 -20.4748 -20.4748 -20.4748 -2.6539 -2.6539 -2.5648 -2.5648 -2.3522 -2.3522 -2.2088 -2.2088 4.1341 4.1341 4.3128 4.3128 5.1049 5.1049 5.6660 5.6660 5.7987 5.7987 5.9218 5.9218 6.5117 6.5117 6.6304 6.6304 7.7117 7.7117 8.2972 8.2972 8.5199 8.5199 9.0208 9.0208 9.4213 9.4213 9.7506 9.7506 12.7063 12.7063 12.7729 12.7729 13.2213 13.2213 13.2274 13.2274 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 0.0466 0.0466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0928 ( 4286 PWs) bands (ev): -44.9856 -44.9856 -44.9853 -44.9853 -22.6726 -22.6726 -22.6725 -22.6725 -20.6966 -20.6966 -20.6966 -20.6966 -20.4748 -20.4748 -20.4748 -20.4748 -2.6375 -2.6375 -2.5954 -2.5954 -2.3083 -2.3083 -2.2389 -2.2389 4.1930 4.1930 4.2832 4.2832 5.1560 5.1560 5.3758 5.3758 5.9419 5.9419 5.9510 5.9510 6.5392 6.5392 6.5983 6.5983 7.9934 7.9934 8.3580 8.3580 8.4551 8.4551 8.6153 8.6153 9.6021 9.6021 9.7217 9.7217 12.7203 12.7203 12.7532 12.7532 13.2118 13.2118 13.2210 13.2210 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 0.9996 0.9996 0.2908 0.2908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 4251 PWs) bands (ev): -45.0103 -45.0103 -45.0102 -45.0102 -22.5923 -22.5923 -22.5859 -22.5859 -20.5486 -20.5486 -20.5474 -20.5474 -20.4533 -20.4533 -20.4431 -20.4431 -3.7419 -3.7419 -3.4834 -3.4834 -2.6891 -2.6891 -2.2953 -2.2953 4.3148 4.3148 5.3320 5.3320 6.0227 6.0227 6.0275 6.0275 6.3837 6.3837 6.8740 6.8740 7.1168 7.1168 7.3445 7.3445 7.4433 7.4433 7.5109 7.5109 8.5956 8.5956 9.5640 9.5640 9.9064 9.9064 10.0657 10.0657 12.4223 12.4223 12.6694 12.6694 12.7240 12.7240 12.7404 12.7404 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 0.0000 0.0000 k = 0.1250 0.2165 0.0928 ( 4255 PWs) bands (ev): -45.0103 -45.0103 -45.0102 -45.0102 -22.5923 -22.5923 -22.5859 -22.5859 -20.5486 -20.5486 -20.5475 -20.5475 -20.4533 -20.4533 -20.4431 -20.4431 -3.6909 -3.6909 -3.5658 -3.5658 -2.5740 -2.5740 -2.3816 -2.3816 4.5051 4.5051 4.9816 4.9816 5.9774 5.9774 6.0046 6.0046 6.7188 6.7188 6.8891 6.8891 7.1191 7.1191 7.2459 7.2459 7.4587 7.4587 7.5023 7.5023 8.7720 8.7720 9.2303 9.2303 9.9956 9.9956 10.0540 10.0540 12.5196 12.5196 12.6594 12.6594 12.6835 12.6835 12.7273 12.7273 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 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 4281 PWs) bands (ev): -44.9959 -44.9959 -44.9958 -44.9958 -22.6431 -22.6431 -22.6273 -22.6273 -20.6272 -20.6272 -20.6110 -20.6110 -20.4880 -20.4880 -20.4822 -20.4822 -3.1558 -3.1558 -2.9478 -2.9478 -2.5051 -2.5051 -2.2292 -2.2292 4.4685 4.4685 4.9588 4.9588 5.6473 5.6473 5.8772 5.8772 5.9347 5.9347 6.1108 6.1108 6.5469 6.5469 7.0493 7.0493 7.6201 7.6201 7.7738 7.7738 8.3480 8.3480 9.1844 9.1844 9.3723 9.3723 9.5138 9.5138 12.3542 12.3542 12.7052 12.7052 12.8799 12.8799 13.1733 13.1733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.0928 ( 4283 PWs) bands (ev): -44.9959 -44.9959 -44.9958 -44.9958 -22.6431 -22.6431 -22.6273 -22.6273 -20.6272 -20.6272 -20.6110 -20.6110 -20.4880 -20.4880 -20.4822 -20.4822 -3.1175 -3.1175 -3.0161 -3.0161 -2.4189 -2.4189 -2.2860 -2.2860 4.5837 4.5837 4.8330 4.8330 5.6165 5.6165 5.7115 5.7115 6.0471 6.0471 6.1505 6.1505 6.7053 6.7053 6.9466 6.9466 7.6454 7.6454 7.7319 7.7319 8.5375 8.5375 8.9309 8.9309 9.4310 9.4310 9.5038 9.5038 12.4961 12.4961 12.6949 12.6949 12.8684 12.8684 12.9735 12.9735 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 4290 PWs) bands (ev): -44.9856 -44.9856 -44.9854 -44.9854 -22.6811 -22.6811 -22.6585 -22.6585 -20.6974 -20.6974 -20.6662 -20.6662 -20.4944 -20.4944 -20.4943 -20.4943 -2.6718 -2.6718 -2.5551 -2.5551 -2.3433 -2.3433 -2.1930 -2.1930 4.3742 4.3742 4.5717 4.5717 5.0098 5.0098 5.3223 5.3223 5.9386 5.9386 5.9616 5.9616 6.5583 6.5583 6.9395 6.9395 7.5837 7.5837 7.8967 7.8967 7.9211 7.9211 8.8881 8.8881 9.5046 9.5046 9.7484 9.7484 12.5736 12.5736 12.7149 12.7149 13.1386 13.1386 13.4716 13.4716 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 0.0545 0.0545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.0928 ( 4286 PWs) bands (ev): -44.9855 -44.9855 -44.9854 -44.9854 -22.6811 -22.6811 -22.6585 -22.6585 -20.6974 -20.6974 -20.6661 -20.6661 -20.4944 -20.4944 -20.4943 -20.4943 -2.6546 -2.6546 -2.5898 -2.5898 -2.2956 -2.2956 -2.2235 -2.2235 4.4362 4.4362 4.5382 4.5382 5.0476 5.0476 5.1962 5.1962 5.9467 5.9467 5.9614 5.9614 6.6671 6.6671 6.8541 6.8541 7.6499 7.6499 7.8183 7.8183 8.1496 8.1496 8.6049 8.6049 9.6069 9.6069 9.7299 9.7299 12.6124 12.6124 12.6965 12.6965 13.1865 13.1865 13.3664 13.3664 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 0.9995 0.9995 0.1832 0.1832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 4283 PWs) bands (ev): -44.9855 -44.9855 -44.9854 -44.9854 -22.6831 -22.6831 -22.6510 -22.6510 -20.6880 -20.6880 -20.6368 -20.6368 -20.5220 -20.5220 -20.5150 -20.5150 -2.6868 -2.6868 -2.5483 -2.5483 -2.3343 -2.3343 -2.1771 -2.1771 4.6256 4.6256 4.9704 4.9704 4.9922 4.9922 5.0379 5.0379 5.9748 5.9748 6.2489 6.2489 6.5400 6.5400 6.9563 6.9563 7.0341 7.0341 7.1938 7.1938 8.2209 8.2209 8.6691 8.6691 9.5795 9.5795 9.6873 9.6873 12.3762 12.3762 12.6564 12.6564 13.1414 13.1414 13.5782 13.5782 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 0.9999 0.9999 0.8370 0.8370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0928 ( 4285 PWs) bands (ev): -44.9856 -44.9856 -44.9853 -44.9853 -22.6831 -22.6831 -22.6510 -22.6510 -20.6880 -20.6880 -20.6368 -20.6368 -20.5220 -20.5220 -20.5150 -20.5150 -2.6681 -2.6681 -2.5874 -2.5874 -2.2829 -2.2829 -2.2082 -2.2082 4.7036 4.7036 4.8815 4.8815 4.9806 4.9806 5.0204 5.0204 6.0555 6.0555 6.1843 6.1843 6.7269 6.7269 6.8883 6.8883 6.9768 6.9768 7.1031 7.1031 8.3572 8.3572 8.5698 8.5698 9.5999 9.5999 9.6893 9.6893 12.4494 12.4494 12.5957 12.5957 13.1765 13.1765 13.3566 13.3566 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 0.9997 0.9997 0.8160 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 4289 PWs) bands (ev): -44.9812 -44.9812 -44.9811 -44.9811 -22.6995 -22.6995 -22.6604 -22.6604 -20.7152 -20.7152 -20.6446 -20.6446 -20.5413 -20.5413 -20.5243 -20.5243 -2.4687 -2.4687 -2.3853 -2.3853 -2.2337 -2.2337 -2.1715 -2.1715 4.6166 4.6166 4.7041 4.7041 4.9783 4.9783 5.0570 5.0570 5.8696 5.8696 6.1634 6.1634 6.3159 6.3159 6.7959 6.7959 6.8552 6.8552 7.3357 7.3357 7.9416 7.9416 8.3363 8.3363 9.9690 9.9690 10.1031 10.1031 11.9569 11.9569 11.9924 11.9924 13.7562 13.7562 13.9462 13.9462 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 0.0000 0.0000 k = 0.2500 0.5774 0.0928 ( 4280 PWs) bands (ev): -44.9811 -44.9811 -44.9810 -44.9810 -22.6995 -22.6995 -22.6604 -22.6604 -20.7152 -20.7152 -20.6446 -20.6446 -20.5413 -20.5413 -20.5243 -20.5243 -2.4660 -2.4660 -2.3927 -2.3927 -2.2156 -2.2156 -2.1850 -2.1850 4.6202 4.6202 4.6648 4.6648 5.0197 5.0197 5.0757 5.0757 5.8857 5.8857 6.0452 6.0452 6.4338 6.4338 6.7041 6.7041 6.9582 6.9582 7.2206 7.2206 8.0683 8.0683 8.2627 8.2627 9.9992 9.9992 10.1086 10.1086 11.9614 11.9614 11.9851 11.9851 13.5967 13.5967 13.7106 13.7106 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 0.0000 0.0000 the Fermi energy is 9.7096 ev ! total energy = -320.28677341 Ry Harris-Foulkes estimate = -320.28677341 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -126.53092661 Ry hartree contribution = 83.94480055 Ry xc contribution = -57.84258545 Ry ewald contribution = -219.85776864 Ry smearing contrib. (-TS) = -0.00029326 Ry convergence has been achieved in 9 iterations Writing output data file NbS2.save init_run : 1.34s CPU 1.96s WALL ( 1 calls) electrons : 27.96s CPU 28.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.86s CPU 0.88s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 23.05s CPU 23.44s WALL ( 10 calls) sum_band : 4.04s CPU 4.13s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.03s WALL ( 10 calls) newd : 0.86s CPU 0.89s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 420 calls) cegterg : 21.62s CPU 21.94s WALL ( 200 calls) Called by sum_band: sum_band:bec : 1.27s CPU 1.29s WALL ( 200 calls) addusdens : 0.43s CPU 0.43s WALL ( 10 calls) Called by *egterg: h_psi : 12.49s CPU 12.81s WALL ( 897 calls) s_psi : 1.37s CPU 1.32s WALL ( 897 calls) g_psi : 0.02s CPU 0.03s WALL ( 677 calls) cdiaghg : 6.25s CPU 6.35s WALL ( 857 calls) cegterg:over : 0.73s CPU 0.75s WALL ( 677 calls) cegterg:upda : 0.67s CPU 0.66s WALL ( 677 calls) cegterg:last : 0.22s CPU 0.21s WALL ( 201 calls) cdiaghg:chol : 0.32s CPU 0.38s WALL ( 857 calls) cdiaghg:inve : 0.25s CPU 0.23s WALL ( 857 calls) cdiaghg:para : 0.42s CPU 0.39s WALL ( 1714 calls) Called by h_psi: h_psi:vloc : 9.68s CPU 9.88s WALL ( 897 calls) h_psi:vnl : 2.76s CPU 2.89s WALL ( 897 calls) add_vuspsi : 1.48s CPU 1.57s WALL ( 897 calls) General routines calbec : 1.69s CPU 1.73s WALL ( 1097 calls) fft : 0.08s CPU 0.07s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 10.66s CPU 10.91s WALL ( 157780 calls) interpolate : 0.03s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 4.54s CPU 4.45s WALL ( 158164 calls) PWSCF : 32.05s CPU 34.00s WALL This run was terminated on: 20:55: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=