Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:16: 2 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 26 20 5 868 572 87 Max 27 21 6 875 587 96 Sum 967 745 211 31387 20861 3317 bravais-lattice index = 14 lattice parameter (alat) = 7.6723 a.u. unit-cell volume = 494.1930 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 242.0000 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)= 7.672288 celldm(2)= 1.000000 celldm(3)= 1.263547 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 1.263547 ) 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 0.791423 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 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 atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Sb 5.00 121.76000 Sb( 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 ) ( -0.6317734 ) 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 ) ( 0.6317734 ) 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 ) ( -0.6317734 ) 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 ) ( -0.6317734 ) 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 ) ( 0.6317734 ) 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 ) ( 0.6317734 ) 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 ) ( 0.6317734 ) 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 ) ( -0.6317734 ) 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 ) ( 0.6317734 ) 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 ) ( 0.6317734 ) 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 ) ( -0.6317734 ) 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 ) ( -0.6317734 ) 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 0.1582846), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3165692), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1582846), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3165692), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1582846), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3165692), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1582846), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3165692), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1582846), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3165692), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1582846), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3165692), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1582846), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3165692), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1582846), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3165692), 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: 31387 G-vectors FFT dimensions: ( 40, 40, 50) Smooth grid: 20861 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 154, 34) NL pseudopotentials 0.16 Mb ( 77, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 873) G-vector shells 0.00 Mb ( 403) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 154, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.14 Mb ( 136, 2, 34) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 25.99776, renormalised to 26.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 27.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 4.3 secs total energy = -161.87376435 Ry Harris-Foulkes estimate = -162.30791802 Ry estimated scf accuracy < 0.53295145 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-03, avg # of iterations = 4.5 total cpu time spent up to now is 6.4 secs total energy = -161.26097670 Ry Harris-Foulkes estimate = -163.58026726 Ry estimated scf accuracy < 10.86209148 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-03, avg # of iterations = 3.8 total cpu time spent up to now is 8.4 secs total energy = -162.25437806 Ry Harris-Foulkes estimate = -162.25692186 Ry estimated scf accuracy < 0.01122269 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-05, avg # of iterations = 2.8 total cpu time spent up to now is 9.9 secs total energy = -162.25742559 Ry Harris-Foulkes estimate = -162.25771801 Ry estimated scf accuracy < 0.00104012 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-06, avg # of iterations = 2.6 total cpu time spent up to now is 11.3 secs total energy = -162.25766240 Ry Harris-Foulkes estimate = -162.25767587 Ry estimated scf accuracy < 0.00004544 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 3.9 total cpu time spent up to now is 13.0 secs total energy = -162.25767825 Ry Harris-Foulkes estimate = -162.25767839 Ry estimated scf accuracy < 0.00000136 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-09, avg # of iterations = 3.3 total cpu time spent up to now is 14.6 secs total energy = -162.25767880 Ry Harris-Foulkes estimate = -162.25767876 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 3.5 total cpu time spent up to now is 16.4 secs total energy = -162.25767883 Ry Harris-Foulkes estimate = -162.25767883 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 2.6 total cpu time spent up to now is 17.8 secs total energy = -162.25767884 Ry Harris-Foulkes estimate = -162.25767884 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-11, avg # of iterations = 2.2 total cpu time spent up to now is 19.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2667 PWs) bands (ev): -2.4132 -2.4132 1.8726 1.8726 4.3506 4.3506 6.3880 6.3880 6.5767 6.5767 7.4131 7.4131 8.1567 8.1567 8.1623 8.1623 8.9059 8.9059 9.0003 9.0003 9.8221 9.8221 9.8811 9.8811 10.2266 10.2266 10.7524 10.7524 11.2743 11.2743 12.9015 12.9015 12.9794 12.9794 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 0.0718 0.0718 0.0010 0.0010 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 0.1583 ( 2601 PWs) bands (ev): -2.1910 -2.1910 0.8914 0.8914 5.5343 5.5343 6.5573 6.5573 6.7301 6.7301 7.5855 7.5855 8.2716 8.2716 8.2726 8.2726 8.5052 8.5052 8.5587 8.5587 9.4366 9.4366 9.4872 9.4872 10.8413 10.8413 10.9858 10.9858 11.4155 11.4155 12.7330 12.7330 12.9216 12.9216 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 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 0.3166 ( 2577 PWs) bands (ev): -1.5330 -1.5330 -0.4705 -0.4705 6.9355 6.9355 7.1701 7.1701 7.3661 7.3661 7.6679 7.6679 7.8305 7.8305 7.9169 7.9169 8.5874 8.5874 8.5921 8.5921 9.0172 9.0172 9.0226 9.0226 10.3010 10.3010 10.9719 10.9719 12.0562 12.0562 12.3506 12.3506 12.6647 12.6647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2625 PWs) bands (ev): -2.1806 -2.1806 1.7991 1.7991 4.6166 4.6166 6.3595 6.3595 6.5874 6.5874 7.2525 7.2525 7.8645 7.8645 7.9905 7.9905 8.7139 8.7139 9.0209 9.0209 9.5280 9.5280 9.8180 9.8180 9.8745 9.8745 10.1372 10.1372 11.1457 11.1457 12.0631 12.0631 13.3091 13.3092 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 0.0944 0.0944 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1583 ( 2611 PWs) bands (ev): -1.9628 -1.9628 0.9743 0.9743 5.3453 5.3453 6.6370 6.6370 6.8826 6.8826 7.3857 7.3857 7.8052 7.8052 8.0007 8.0007 8.4352 8.4352 8.7385 8.7385 9.3477 9.3477 9.4396 9.4396 10.3063 10.3063 10.7863 10.7863 10.8734 10.8734 11.9360 11.9360 12.9194 12.9194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3166 ( 2607 PWs) bands (ev): -1.3202 -1.3202 -0.2947 -0.2947 6.2306 6.2306 7.0184 7.0184 7.0820 7.0820 7.6500 7.6500 7.8200 7.8200 7.9205 7.9205 8.5599 8.5599 8.6866 8.6866 8.9694 8.9694 9.0355 9.0355 10.4550 10.4550 10.9782 10.9782 11.3612 11.3612 11.6912 11.6912 12.2062 12.2062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2604 PWs) bands (ev): -1.5104 -1.5104 1.4927 1.4927 5.3468 5.3468 5.6249 5.6249 6.6735 6.6735 6.9902 6.9902 7.5840 7.5840 7.6647 7.6647 8.2350 8.2350 8.9114 8.9114 9.1607 9.1607 9.4384 9.4384 9.7952 9.7952 9.8688 9.8688 10.5941 10.5941 11.2765 11.2765 12.7209 12.7209 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 0.3585 0.3585 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1583 ( 2604 PWs) bands (ev): -1.3092 -1.3092 1.0703 1.0703 4.8810 4.8810 6.1780 6.1780 6.7772 6.7772 7.3630 7.3630 7.6029 7.6029 7.6283 7.6283 8.2742 8.2742 8.9314 8.9314 9.0143 9.0143 9.3376 9.3376 9.7836 9.7836 10.2206 10.2206 10.4410 10.4410 11.0124 11.0124 12.8834 12.8834 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 0.5670 0.5670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3166 ( 2590 PWs) bands (ev): -0.7265 -0.7265 0.1512 0.1512 5.0767 5.0767 5.7140 5.7140 7.0756 7.0756 7.4147 7.4147 7.7977 7.7977 8.1298 8.1298 8.4984 8.4984 8.8578 8.8578 8.9184 8.9184 9.1016 9.1016 9.8583 9.8583 10.1329 10.1329 10.9390 10.9390 11.2871 11.2871 11.8969 11.8969 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 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2606 PWs) bands (ev): -0.5413 -0.5413 0.7882 0.7882 4.6270 4.6270 6.4820 6.4820 6.8991 6.8991 7.1214 7.1214 7.3419 7.3419 7.5188 7.5188 7.6535 7.6535 8.6894 8.6894 8.9846 8.9846 9.2824 9.2824 9.6341 9.6341 9.7842 9.7842 9.8673 9.8673 10.6336 10.6336 12.2719 12.2719 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 0.5555 0.5555 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1583 ( 2610 PWs) bands (ev): -0.3851 -0.3851 0.7539 0.7539 4.2844 4.2844 5.7431 5.7431 6.9311 6.9311 7.1432 7.1432 7.3504 7.3504 7.9204 7.9204 8.1900 8.1900 8.7544 8.7544 8.9882 8.9882 9.2963 9.2963 9.5335 9.5335 9.6852 9.6852 9.9792 9.9792 10.9278 10.9278 12.6892 12.6894 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3166 ( 2601 PWs) bands (ev): 0.0311 0.0311 0.5087 0.5087 4.1080 4.1080 4.6843 4.6843 7.0861 7.0861 7.2230 7.2230 7.6162 7.6162 8.1277 8.1277 8.5984 8.5984 8.9093 8.9093 9.0682 9.0682 9.2082 9.2082 9.2950 9.2950 9.4163 9.4163 10.4834 10.4834 11.4733 11.4733 11.7262 11.7262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2606 PWs) bands (ev): -1.7286 -1.7286 1.6218 1.6218 5.1271 5.1271 6.2172 6.2172 6.3427 6.3427 6.7898 6.7898 7.6257 7.6257 7.8035 7.8035 8.3676 8.3676 8.9985 8.9985 9.1302 9.1302 9.6901 9.6901 9.8033 9.8033 9.8728 9.8728 10.8617 10.8617 12.2033 12.2033 12.6387 12.6387 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 0.9992 0.9992 0.2350 0.2350 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1583 ( 2602 PWs) bands (ev): -1.5211 -1.5211 1.0710 1.0710 5.1231 5.1231 6.3772 6.3772 6.7222 6.7222 7.1166 7.1166 7.6307 7.6307 7.7396 7.7396 8.3878 8.3878 8.8997 8.8997 9.0901 9.0901 9.3833 9.3833 9.8539 9.8539 10.2575 10.2575 10.8084 10.8084 11.6648 11.6648 11.8661 11.8661 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 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3166 ( 2596 PWs) bands (ev): -0.9156 -0.9156 0.0195 0.0195 5.4968 5.4968 6.1201 6.1201 6.9148 6.9148 7.3493 7.3493 7.8917 7.8917 8.0702 8.0702 8.6296 8.6296 8.7160 8.7160 8.9605 8.9605 9.0684 9.0684 10.1833 10.1833 10.4497 10.4497 10.7433 10.7433 10.9518 10.9518 11.8474 11.8474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2597 PWs) bands (ev): -0.8950 -0.8950 1.1701 1.1701 4.9460 4.9460 6.0295 6.0295 6.3118 6.3118 6.6183 6.6183 7.6799 7.6799 7.8262 7.8262 7.9114 7.9114 8.8261 8.8261 9.2609 9.2609 9.2961 9.2961 9.7873 9.7873 9.8612 9.8612 10.1565 10.1565 11.3006 11.3006 12.0072 12.0072 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 0.4998 0.4998 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1583 ( 2603 PWs) bands (ev): -0.7170 -0.7170 0.9941 0.9941 4.7102 4.7102 5.5326 5.5326 6.4018 6.4018 7.0929 7.0929 7.6290 7.6290 7.9621 7.9621 8.1930 8.1930 8.8730 8.8730 9.0402 9.0402 9.3386 9.3386 9.6963 9.6963 9.9272 9.9272 9.9948 9.9948 11.1641 11.1641 11.6946 11.6946 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3166 ( 2596 PWs) bands (ev): -0.2196 -0.2196 0.4531 0.4531 4.6280 4.6280 5.0892 5.0892 6.5064 6.5064 6.9699 6.9699 7.8636 7.8636 8.1395 8.1395 8.5621 8.5621 8.8503 8.8503 9.0383 9.0383 9.1996 9.1996 9.5174 9.5174 9.6183 9.6183 10.2201 10.2201 10.6642 10.6642 12.4022 12.4022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2598 PWs) bands (ev): -0.1021 -0.1021 0.5528 0.5528 4.3520 4.3520 6.2396 6.2396 6.5219 6.5219 7.1730 7.1730 7.2279 7.2279 7.8187 7.8187 7.9155 7.9155 8.8766 8.8766 8.9748 8.9748 9.3999 9.3999 9.5014 9.5014 9.7845 9.7845 9.8607 9.8607 10.8007 10.8007 11.7095 11.7095 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 0.5500 0.5500 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1583 ( 2606 PWs) bands (ev): 0.0188 0.0188 0.5899 0.5899 4.2352 4.2352 5.6914 5.6914 6.0753 6.0753 7.0556 7.0556 7.5956 7.5956 8.0594 8.0594 8.1632 8.1632 8.8977 8.8977 8.9880 8.9880 9.3729 9.3729 9.4616 9.4616 9.6821 9.6821 9.8797 9.8797 11.2872 11.2872 11.3989 11.3989 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 0.9996 0.9996 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3166 ( 2608 PWs) bands (ev): 0.3135 0.3135 0.5635 0.5635 4.1380 4.1380 4.6468 4.6468 6.2834 6.2834 6.7920 6.7920 7.8812 7.8812 8.0487 8.0487 8.5719 8.5719 8.9697 8.9697 9.0270 9.0270 9.1324 9.1324 9.3680 9.3680 9.4203 9.4203 10.0790 10.0790 10.5398 10.5398 12.7255 12.7255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2600 PWs) bands (ev): -0.0568 -0.0568 0.7230 0.7230 4.0979 4.0979 5.8943 5.8943 6.2288 6.2288 7.0229 7.0229 7.5430 7.5430 7.9147 7.9147 8.2869 8.2869 8.9032 8.9032 9.1097 9.1097 9.3598 9.3598 9.7903 9.7903 9.8499 9.8499 9.9674 9.9674 10.8495 10.8495 11.3798 11.3798 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 0.4440 0.4440 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1583 ( 2596 PWs) bands (ev): 0.0656 0.0656 0.7270 0.7270 4.3136 4.3136 5.2776 5.2776 5.7981 5.7981 7.2264 7.2264 7.6957 7.6957 7.9503 7.9503 8.0970 8.0970 8.9375 8.9375 9.0629 9.0629 9.3747 9.3747 9.6969 9.6969 9.7677 9.7677 9.8260 9.8260 10.3821 10.3821 11.9486 11.9486 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 0.9987 0.9987 0.8084 0.8084 0.0546 0.0546 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3166 ( 2608 PWs) bands (ev): 0.3654 0.3654 0.6407 0.6407 4.6735 4.6735 4.7379 4.7379 5.4572 5.4572 6.3148 6.3148 7.9295 7.9295 8.0273 8.0273 8.5120 8.5120 8.9338 8.9338 9.0141 9.0141 9.1094 9.1094 9.5421 9.5421 9.5746 9.5746 9.8620 9.8620 10.0525 10.0525 13.5430 13.5430 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 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.7872 ev ! total energy = -162.25767884 Ry Harris-Foulkes estimate = -162.25767884 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -9.03466329 Ry hartree contribution = 30.02472400 Ry xc contribution = -86.17616607 Ry ewald contribution = -97.07116777 Ry smearing contrib. (-TS) = -0.00040571 Ry convergence has been achieved in 10 iterations Writing output data file FeSb.save init_run : 0.77s CPU 0.84s WALL ( 1 calls) electrons : 15.86s CPU 16.35s WALL ( 1 calls) Called by init_run: wfcinit : 0.50s CPU 0.54s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.70s CPU 13.09s WALL ( 10 calls) sum_band : 2.54s CPU 2.58s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.02s WALL ( 11 calls) newd : 0.60s CPU 0.61s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 504 calls) cegterg : 11.96s CPU 12.20s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.96s CPU 0.96s WALL ( 240 calls) addusdens : 0.24s CPU 0.24s WALL ( 10 calls) Called by *egterg: h_psi : 7.63s CPU 7.81s WALL ( 1020 calls) s_psi : 0.56s CPU 0.57s WALL ( 1020 calls) g_psi : 0.02s CPU 0.02s WALL ( 756 calls) cdiaghg : 3.28s CPU 3.39s WALL ( 996 calls) cegterg:over : 0.35s CPU 0.29s WALL ( 756 calls) cegterg:upda : 0.21s CPU 0.21s WALL ( 756 calls) cegterg:last : 0.08s CPU 0.09s WALL ( 244 calls) cdiaghg:chol : 0.14s CPU 0.19s WALL ( 996 calls) cdiaghg:inve : 0.06s CPU 0.08s WALL ( 996 calls) cdiaghg:para : 0.20s CPU 0.21s WALL ( 1992 calls) Called by h_psi: h_psi:vloc : 6.49s CPU 6.59s WALL ( 1020 calls) h_psi:vnl : 1.13s CPU 1.21s WALL ( 1020 calls) add_vuspsi : 0.64s CPU 0.67s WALL ( 1020 calls) General routines calbec : 0.65s CPU 0.68s WALL ( 1260 calls) fft : 0.04s CPU 0.06s WALL ( 325 calls) ffts : 0.02s CPU 0.01s WALL ( 84 calls) fftw : 7.14s CPU 7.26s WALL ( 116040 calls) interpolate : 0.02s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 2.80s CPU 2.91s WALL ( 116449 calls) PWSCF : 18.92s CPU 20.48s WALL This run was terminated on: 18:16:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=