Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:12:19 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 23 7 4468 709 111 Max 81 24 8 4475 740 117 Sum 2905 859 253 160991 26091 4129 bravais-lattice index = 14 lattice parameter (alat) = 8.0691 a.u. unit-cell volume = 580.4172 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.069130 celldm(2)= 1.000000 celldm(3)= 1.275644 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 1.275644 ) 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 0.783918 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) V 13.00 50.94150 V( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6378220 ) 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 ) ( 0.6378220 ) 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 ) ( 0.6378220 ) 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 ) ( 0.6378220 ) 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 ) ( 0.6378220 ) 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 ) ( 0.6378220 ) 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 ) ( 0.6378220 ) 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 ) ( 0.6378220 ) 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 ) ( 0.6378220 ) 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 ) ( 0.6378220 ) 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 ) ( 0.6378220 ) 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 ) ( 0.6378220 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1567836), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3135671), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1567836), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3135671), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1567836), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3135671), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1567836), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3135671), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1567836), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3135671), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1567836), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3135671), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1567836), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3135671), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1567836), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3135671), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0489796 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0489796 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0489796 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0489796 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0489796 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0489796 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0979592 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0979592 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 Dense grid: 160991 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 26091 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 188, 44) NL pseudopotentials 0.20 Mb ( 94, 136) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.03 Mb ( 4470) G-vector shells 0.02 Mb ( 1975) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.50 Mb ( 188, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 35.99701, renormalised to 36.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 32.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.77E-04, avg # of iterations = 2.2 total cpu time spent up to now is 7.3 secs total energy = -330.74450174 Ry Harris-Foulkes estimate = -330.91211547 Ry estimated scf accuracy < 0.23437802 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-04, avg # of iterations = 4.4 total cpu time spent up to now is 10.4 secs total energy = -330.65683286 Ry Harris-Foulkes estimate = -331.09639755 Ry estimated scf accuracy < 1.39322996 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-04, avg # of iterations = 4.2 total cpu time spent up to now is 13.5 secs total energy = -330.86125187 Ry Harris-Foulkes estimate = -330.86959526 Ry estimated scf accuracy < 0.02368514 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-05, avg # of iterations = 3.3 total cpu time spent up to now is 15.9 secs total energy = -330.86571738 Ry Harris-Foulkes estimate = -330.86582664 Ry estimated scf accuracy < 0.00063645 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-06, avg # of iterations = 5.9 total cpu time spent up to now is 19.5 secs total energy = -330.86617556 Ry Harris-Foulkes estimate = -330.86624690 Ry estimated scf accuracy < 0.00021703 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-07, avg # of iterations = 2.8 total cpu time spent up to now is 21.8 secs total energy = -330.86620888 Ry Harris-Foulkes estimate = -330.86620987 Ry estimated scf accuracy < 0.00000271 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-09, avg # of iterations = 4.7 total cpu time spent up to now is 25.0 secs total energy = -330.86621107 Ry Harris-Foulkes estimate = -330.86621144 Ry estimated scf accuracy < 0.00000107 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-09, avg # of iterations = 3.8 total cpu time spent up to now is 27.5 secs total energy = -330.86621129 Ry Harris-Foulkes estimate = -330.86621136 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-10, avg # of iterations = 3.5 total cpu time spent up to now is 29.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3233 PWs) bands (ev): -54.3762 -54.3762 -54.3281 -54.3281 -28.8049 -28.8049 -28.7427 -28.7427 -28.0131 -28.0131 -27.9934 -27.9934 -27.9676 -27.9676 -27.7043 -27.7043 -1.3666 -1.3666 1.9563 1.9563 5.1138 5.1138 6.7962 6.7962 7.0161 7.0161 8.3511 8.3511 9.0676 9.0676 9.0699 9.0699 9.8361 9.8361 9.8735 9.8735 10.1723 10.1723 10.7159 10.7159 11.3090 11.3090 11.3377 11.3377 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 0.9999 0.9999 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1568 ( 3251 PWs) bands (ev): -54.3716 -54.3716 -54.3327 -54.3327 -28.7955 -28.7955 -28.7458 -28.7458 -28.0088 -28.0088 -27.9719 -27.9719 -27.9700 -27.9700 -27.7355 -27.7355 -1.1774 -1.1774 1.3094 1.3094 5.9571 5.9571 6.9676 6.9676 7.1738 7.1738 8.5427 8.5427 9.0390 9.0390 9.1962 9.1962 9.2025 9.2025 9.2337 9.2337 10.4578 10.4578 10.5589 10.5589 11.5727 11.5727 11.9369 11.9369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3136 ( 3256 PWs) bands (ev): -54.3596 -54.3596 -54.3448 -54.3448 -28.7749 -28.7749 -28.7563 -28.7563 -27.9974 -27.9974 -27.9833 -27.9833 -27.9040 -27.9040 -27.8141 -27.8141 -0.6224 -0.6224 0.2529 0.2529 7.2923 7.2923 7.6338 7.6338 7.6917 7.6917 8.0972 8.0972 8.3521 8.3521 8.7569 8.7569 9.5708 9.5708 9.5719 9.5719 10.0764 10.0764 10.0856 10.0856 10.6670 10.6670 10.9949 10.9949 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 3255 PWs) bands (ev): -54.3761 -54.3761 -54.3281 -54.3281 -28.8050 -28.8050 -28.7434 -28.7434 -28.0141 -28.0141 -27.9934 -27.9934 -27.9681 -27.9681 -27.7044 -27.7044 -1.1661 -1.1661 1.8671 1.8671 5.3549 5.3549 6.8090 6.8090 7.0456 7.0456 8.0377 8.0377 8.6549 8.6549 8.7616 8.7616 9.4595 9.4595 9.9412 9.9412 10.0685 10.0685 10.5218 10.5218 11.2794 11.2794 11.3264 11.3264 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 0.7488 0.7488 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1568 ( 3257 PWs) bands (ev): -54.3716 -54.3716 -54.3327 -54.3327 -28.7958 -28.7958 -28.7465 -28.7465 -28.0097 -28.0097 -27.9725 -27.9725 -27.9699 -27.9699 -27.7356 -27.7356 -0.9831 -0.9831 1.3337 1.3337 5.8281 5.8281 7.0650 7.0650 7.3398 7.3398 8.0185 8.0185 8.5836 8.5836 8.6893 8.6893 9.2421 9.2421 9.5894 9.5894 10.3037 10.3037 10.4803 10.4803 11.4113 11.4113 11.7076 11.7076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3136 ( 3245 PWs) bands (ev): -54.3596 -54.3596 -54.3447 -54.3447 -28.7753 -28.7753 -28.7568 -28.7568 -27.9983 -27.9983 -27.9840 -27.9840 -27.9040 -27.9040 -27.8141 -27.8141 -0.4494 -0.4494 0.3783 0.3783 6.5867 6.5867 7.3800 7.3800 7.5291 7.5291 8.1489 8.1489 8.3257 8.3257 8.7966 8.7966 9.5128 9.5128 9.6593 9.6593 10.0069 10.0069 10.0867 10.0867 11.2022 11.2022 11.2605 11.2605 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 0.0233 0.0233 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 3259 PWs) bands (ev): -54.3760 -54.3760 -54.3279 -54.3279 -28.8055 -28.8055 -28.7450 -28.7450 -28.0163 -28.0163 -27.9933 -27.9933 -27.9693 -27.9693 -27.7046 -27.7046 -0.6015 -0.6015 1.5928 1.5928 6.0026 6.0026 6.2668 6.2668 7.1446 7.1446 7.4831 7.4831 8.2023 8.2023 8.4711 8.4711 8.7772 8.7772 9.8534 9.8534 10.1517 10.1517 10.2416 10.2416 11.2240 11.2240 11.3215 11.3215 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1568 ( 3260 PWs) bands (ev): -54.3714 -54.3714 -54.3325 -54.3325 -28.7963 -28.7963 -28.7479 -28.7479 -28.0118 -28.0118 -27.9740 -27.9740 -27.9697 -27.9697 -27.7357 -27.7357 -0.4405 -0.4405 1.3169 1.3169 5.5869 5.5869 6.6638 6.6638 7.2415 7.2415 7.7975 7.7975 8.1659 8.1659 8.4318 8.4318 9.0029 9.0029 9.8977 9.8977 9.9629 9.9629 10.3412 10.3412 11.1176 11.1176 11.4716 11.4716 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 0.9865 0.9865 0.3768 0.3768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3136 ( 3243 PWs) bands (ev): -54.3594 -54.3594 -54.3446 -54.3446 -28.7761 -28.7761 -28.7580 -28.7580 -28.0001 -28.0001 -27.9856 -27.9856 -27.9039 -27.9039 -27.8142 -27.8142 0.0168 0.0168 0.6762 0.6762 5.6754 5.6754 6.1928 6.1928 7.5489 7.5489 7.9162 7.9162 8.5220 8.5220 8.8079 8.8079 9.4157 9.4157 9.8791 9.8791 9.9253 9.9253 10.1332 10.1332 11.0004 11.0004 11.1966 11.1966 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 0.9965 0.9965 0.9056 0.9056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3252 PWs) bands (ev): -54.3758 -54.3758 -54.3278 -54.3278 -28.8058 -28.8058 -28.7463 -28.7463 -28.0180 -28.0180 -27.9933 -27.9933 -27.9702 -27.9702 -27.7047 -27.7047 0.1720 0.1720 1.1021 1.1021 5.2719 5.2719 6.9910 6.9910 7.4187 7.4187 7.5632 7.5632 7.8504 7.8504 8.0816 8.0816 8.3008 8.3008 9.7149 9.7149 9.9416 9.9416 10.3442 10.3442 10.8775 10.8775 11.1880 11.1880 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 0.7435 0.7435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1568 ( 3268 PWs) bands (ev): -54.3713 -54.3713 -54.3325 -54.3325 -28.7967 -28.7967 -28.7491 -28.7491 -28.0135 -28.0135 -27.9751 -27.9751 -27.9695 -27.9695 -27.7358 -27.7358 0.2819 0.2819 1.0602 1.0602 5.0650 5.0650 6.3194 6.3194 7.4331 7.4331 7.6660 7.6660 7.9018 7.9018 8.5567 8.5567 8.8116 8.8116 9.8012 9.8012 9.9704 9.9704 10.3378 10.3378 10.8022 10.8022 11.0096 11.0096 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 0.2593 0.2593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3136 ( 3260 PWs) bands (ev): -54.3593 -54.3593 -54.3445 -54.3445 -28.7768 -28.7768 -28.7590 -28.7590 -28.0016 -28.0016 -27.9868 -27.9868 -27.9039 -27.9039 -27.8142 -27.8142 0.5652 0.5652 0.8794 0.8794 4.9762 4.9762 5.4328 5.4328 7.5883 7.5883 7.7174 7.7174 8.2709 8.2709 8.7680 8.7680 9.5420 9.5420 10.0235 10.0235 10.0821 10.0821 10.2476 10.2476 10.4963 10.4963 10.5822 10.5822 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 0.0070 0.0070 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3267 PWs) bands (ev): -54.3760 -54.3760 -54.3280 -54.3280 -28.8054 -28.8054 -28.7446 -28.7446 -28.0157 -28.0157 -27.9933 -27.9933 -27.9689 -27.9689 -27.7045 -27.7045 -0.7831 -0.7831 1.6934 1.6934 5.8126 5.8126 6.7660 6.7660 6.9175 6.9175 7.2878 7.2878 8.2605 8.2605 8.6676 8.6676 8.9605 8.9605 9.9235 9.9235 10.1028 10.1028 10.4196 10.4196 11.2421 11.2421 11.3170 11.3170 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 0.9163 0.9163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1568 ( 3258 PWs) bands (ev): -54.3714 -54.3714 -54.3326 -54.3326 -28.7961 -28.7961 -28.7475 -28.7475 -28.0112 -28.0112 -27.9735 -27.9735 -27.9698 -27.9698 -27.7357 -27.7357 -0.6141 -0.6141 1.3410 1.3410 5.7271 5.7271 6.9356 6.9356 7.1513 7.1513 7.5960 7.5960 8.2160 8.2160 8.5332 8.5332 9.1809 9.1809 9.8012 9.8012 10.0492 10.0492 10.4042 10.4042 11.1678 11.1678 11.4988 11.4988 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3136 ( 3242 PWs) bands (ev): -54.3595 -54.3595 -54.3446 -54.3446 -28.7759 -28.7759 -28.7577 -28.7577 -27.9996 -27.9996 -27.9852 -27.9852 -27.9039 -27.9039 -27.8142 -27.8142 -0.1288 -0.1288 0.5921 0.5921 5.9779 5.9779 6.5365 6.5365 7.4117 7.4117 7.8701 7.8701 8.6662 8.6662 8.7111 8.7111 9.5936 9.5936 9.6676 9.6676 9.9874 9.9874 10.0983 10.0983 11.2700 11.2700 11.3841 11.3841 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 0.0913 0.0913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 3254 PWs) bands (ev): -54.3759 -54.3759 -54.3279 -54.3279 -28.8058 -28.8058 -28.7460 -28.7460 -28.0176 -28.0176 -27.9933 -27.9933 -27.9700 -27.9700 -27.7047 -27.7047 -0.1054 -0.1054 1.3510 1.3510 5.6687 5.6687 6.5936 6.5936 6.8868 6.8868 7.0970 7.0970 8.1836 8.1836 8.3881 8.3881 8.7158 8.7158 9.8248 9.8248 10.1439 10.1439 10.3518 10.3518 11.2084 11.2084 11.2848 11.2848 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1568 ( 3268 PWs) bands (ev): -54.3713 -54.3713 -54.3325 -54.3325 -28.7966 -28.7966 -28.7488 -28.7488 -28.0131 -28.0131 -27.9748 -27.9748 -27.9697 -27.9697 -27.7358 -27.7358 0.0279 0.0279 1.2247 1.2247 5.4803 5.4803 6.1470 6.1470 6.9201 6.9201 7.6366 7.6366 8.1485 8.1485 8.5277 8.5277 9.0212 9.0212 9.8859 9.8859 9.9941 9.9941 10.3749 10.3749 11.0378 11.0378 11.1411 11.1411 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 0.9943 0.9943 0.0575 0.0575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3136 ( 3265 PWs) bands (ev): -54.3593 -54.3593 -54.3445 -54.3445 -28.7766 -28.7766 -28.7587 -28.7587 -28.0012 -28.0012 -27.9865 -27.9865 -27.9039 -27.9039 -27.8142 -27.8142 0.3907 0.3907 0.8581 0.8581 5.3703 5.3703 5.7035 5.7035 7.0985 7.0985 7.5291 7.5291 8.5200 8.5200 8.7611 8.7611 9.5620 9.5620 9.8950 9.8950 10.0779 10.0779 10.2345 10.2345 10.6960 10.6960 10.7728 10.7728 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 0.9889 0.9889 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 3265 PWs) bands (ev): -54.3758 -54.3758 -54.3278 -54.3278 -28.8059 -28.8059 -28.7466 -28.7466 -28.0185 -28.0185 -27.9932 -27.9932 -27.9705 -27.9705 -27.7047 -27.7047 0.4964 0.4964 0.9354 0.9354 5.1003 5.1003 6.7823 6.7823 7.0211 7.0211 7.5969 7.5969 7.6957 7.6957 8.3127 8.3127 8.7607 8.7607 9.8364 9.8364 9.9068 9.9068 10.5458 10.5458 10.6575 10.6575 11.1956 11.1956 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 0.9998 0.9998 0.9739 0.9739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1568 ( 3260 PWs) bands (ev): -54.3712 -54.3712 -54.3324 -54.3324 -28.7969 -28.7969 -28.7494 -28.7494 -28.0140 -28.0140 -27.9753 -27.9753 -27.9696 -27.9696 -27.7359 -27.7359 0.5730 0.5730 0.9451 0.9451 5.0367 5.0367 6.2678 6.2678 6.7218 6.7218 7.6016 7.6016 8.0615 8.0615 8.6441 8.6441 8.9904 8.9904 9.8857 9.8857 9.9515 9.9515 10.5092 10.5092 10.6537 10.6537 11.0161 11.0161 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 0.9944 0.9944 0.5831 0.5831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3136 ( 3265 PWs) bands (ev): -54.3593 -54.3593 -54.3444 -54.3444 -28.7770 -28.7770 -28.7592 -28.7592 -28.0020 -28.0020 -27.9872 -27.9872 -27.9039 -27.9039 -27.8142 -27.8142 0.7537 0.7537 0.9076 0.9076 5.0209 5.0209 5.4348 5.4348 6.9217 6.9217 7.3685 7.3685 8.4681 8.4681 8.6570 8.6570 9.6147 9.6147 10.0527 10.0527 10.0793 10.0793 10.3667 10.3667 10.4230 10.4230 10.5752 10.5752 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 0.0008 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 3265 PWs) bands (ev): -54.3758 -54.3758 -54.3278 -54.3278 -28.8060 -28.8060 -28.7467 -28.7467 -28.0187 -28.0187 -27.9932 -27.9932 -27.9706 -27.9706 -27.7048 -27.7048 0.5186 0.5186 1.0410 1.0410 5.0452 5.0452 6.3939 6.3939 6.7079 6.7079 7.4753 7.4753 7.9568 7.9568 8.7009 8.7009 8.9245 8.9245 9.8639 9.8639 10.0158 10.0158 10.5672 10.5672 10.9923 10.9923 11.2174 11.2174 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 0.9989 0.9989 0.0123 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1568 ( 3266 PWs) bands (ev): -54.3712 -54.3712 -54.3324 -54.3324 -28.7969 -28.7969 -28.7496 -28.7496 -28.0142 -28.0142 -27.9753 -27.9753 -27.9697 -27.9697 -27.7359 -27.7359 0.5976 0.5976 1.0319 1.0319 5.2304 5.2304 5.9211 5.9211 6.3422 6.3422 7.7728 7.7728 8.1907 8.1907 8.4171 8.4171 9.1195 9.1195 9.9228 9.9228 10.0020 10.0020 10.6071 10.6071 10.8587 10.8587 11.0441 11.0441 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 0.9205 0.9205 0.0331 0.0331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3136 ( 3277 PWs) bands (ev): -54.3593 -54.3593 -54.3444 -54.3444 -28.7771 -28.7771 -28.7593 -28.7593 -28.0022 -28.0022 -27.9873 -27.9873 -27.9039 -27.9039 -27.8142 -27.8142 0.7858 0.7858 0.9598 0.9598 5.4413 5.4413 5.5148 5.5148 6.2147 6.2147 7.0302 7.0302 8.5068 8.5068 8.6008 8.6008 9.6369 9.6369 9.9986 9.9986 10.0645 10.0645 10.3395 10.3395 10.6609 10.6609 10.7304 10.7304 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 0.0421 0.0421 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.9561 ev ! total energy = -330.86621133 Ry Harris-Foulkes estimate = -330.86621133 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -175.36921632 Ry hartree contribution = 99.22667635 Ry xc contribution = -65.14232937 Ry ewald contribution = -189.58086367 Ry smearing contrib. (-TS) = -0.00047832 Ry convergence has been achieved in 9 iterations Writing output data file VSb.save init_run : 1.03s CPU 1.18s WALL ( 1 calls) electrons : 24.81s CPU 26.70s WALL ( 1 calls) Called by init_run: wfcinit : 0.62s CPU 0.65s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 19.38s CPU 19.75s WALL ( 10 calls) sum_band : 4.17s CPU 4.88s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.09s WALL ( 10 calls) newd : 1.18s CPU 2.03s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.04s WALL ( 504 calls) cegterg : 18.49s CPU 18.77s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.99s CPU 1.00s WALL ( 240 calls) addusdens : 0.85s CPU 1.53s WALL ( 10 calls) Called by *egterg: h_psi : 11.29s CPU 11.51s WALL ( 1160 calls) s_psi : 0.69s CPU 0.74s WALL ( 1160 calls) g_psi : 0.02s CPU 0.02s WALL ( 896 calls) cdiaghg : 5.48s CPU 5.49s WALL ( 1112 calls) cegterg:over : 0.49s CPU 0.49s WALL ( 896 calls) cegterg:upda : 0.50s CPU 0.45s WALL ( 896 calls) cegterg:last : 0.15s CPU 0.13s WALL ( 243 calls) cdiaghg:chol : 0.30s CPU 0.33s WALL ( 1112 calls) cdiaghg:inve : 0.16s CPU 0.17s WALL ( 1112 calls) cdiaghg:para : 0.36s CPU 0.32s WALL ( 2224 calls) Called by h_psi: h_psi:vloc : 9.45s CPU 9.71s WALL ( 1160 calls) h_psi:vnl : 1.82s CPU 1.78s WALL ( 1160 calls) add_vuspsi : 0.88s CPU 0.90s WALL ( 1160 calls) General routines calbec : 1.18s CPU 1.12s WALL ( 1400 calls) fft : 0.23s CPU 0.23s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 9.57s CPU 9.84s WALL ( 146660 calls) interpolate : 0.07s CPU 0.06s WALL ( 80 calls) Parallel routines fft_scatter : 3.93s CPU 4.12s WALL ( 147044 calls) PWSCF : 28.44s CPU 35.49s WALL This run was terminated on: 21:12:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=