Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:41 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 126 37 10 6398 1031 156 Max 127 38 11 6402 1050 161 Sum 4537 1353 385 230389 37385 5695 bravais-lattice index = 14 lattice parameter (alat) = 9.4014 a.u. unit-cell volume = 830.9517 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 106.00 number of Kohn-Sham states= 128 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)= 9.401387 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 Sn 14.00 118.71000 Sn( 1.00) V 13.00 50.94150 V( 1.00) 48 Sym. Ops., with inversion, found (24 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(30) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 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 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 230389 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 37385 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 262, 128) NL pseudopotentials 0.54 Mb ( 131, 272) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.05 Mb ( 6400) G-vector shells 0.01 Mb ( 1020) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.05 Mb ( 262, 512) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 1.06 Mb ( 272, 2, 128) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 105.99236, renormalised to 106.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 43.1 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 = 2.85E-04, avg # of iterations = 6.0 total cpu time spent up to now is 13.4 secs total energy = -1198.98076749 Ry Harris-Foulkes estimate = -1199.21738363 Ry estimated scf accuracy < 0.36062989 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 3.4 total cpu time spent up to now is 19.1 secs total energy = -1199.05135663 Ry Harris-Foulkes estimate = -1199.13073531 Ry estimated scf accuracy < 0.13275712 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 3.7 total cpu time spent up to now is 24.6 secs total energy = -1199.08500186 Ry Harris-Foulkes estimate = -1199.10093413 Ry estimated scf accuracy < 0.03624101 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29.2 secs total energy = -1199.09259164 Ry Harris-Foulkes estimate = -1199.09282561 Ry estimated scf accuracy < 0.00081553 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-07, avg # of iterations = 7.1 total cpu time spent up to now is 37.6 secs total energy = -1199.09300557 Ry Harris-Foulkes estimate = -1199.09301413 Ry estimated scf accuracy < 0.00002990 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-08, avg # of iterations = 3.2 total cpu time spent up to now is 42.2 secs total energy = -1199.09301123 Ry Harris-Foulkes estimate = -1199.09301069 Ry estimated scf accuracy < 0.00000025 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-10, avg # of iterations = 5.0 total cpu time spent up to now is 49.0 secs total energy = -1199.09301167 Ry Harris-Foulkes estimate = -1199.09301162 Ry estimated scf accuracy < 0.00000015 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 3.2 total cpu time spent up to now is 53.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4697 PWs) bands (ev): -47.9442 -47.9442 -47.9070 -47.9070 -47.9070 -47.9070 -47.7870 -47.7870 -47.7870 -47.7870 -47.7870 -47.7870 -22.4382 -22.4382 -22.4382 -22.4382 -22.4103 -22.4103 -22.2508 -22.2508 -22.2508 -22.2508 -22.1242 -22.1242 -21.6379 -21.6379 -21.6379 -21.6379 -21.6309 -21.6309 -21.5797 -21.5797 -21.4469 -21.4469 -21.4469 -21.4469 -21.3943 -21.3943 -21.3943 -21.3943 -21.3567 -21.3567 -21.0920 -21.0920 -21.0896 -21.0896 -21.0896 -21.0896 -5.3601 -5.3601 -5.3601 -5.3601 -5.3539 -5.3539 -5.3539 -5.3539 -4.3405 -4.3405 -4.3405 -4.3405 -4.3352 -4.3352 -4.3352 -4.3352 -4.3269 -4.3269 -4.3077 -4.3077 6.1831 6.1831 8.4865 8.4865 12.4130 12.4130 12.6668 12.6668 12.6668 12.6668 13.1438 13.1438 13.3832 13.3832 13.3832 13.3832 13.6788 13.6788 13.6788 13.6788 14.2128 14.2128 14.2235 14.2235 14.2235 14.2235 14.4088 14.4088 15.0523 15.0523 15.5557 15.5557 15.5557 15.5557 15.5644 15.5644 15.9044 15.9044 15.9044 15.9044 17.4690 17.4690 17.4901 17.4901 17.4901 17.4901 18.0569 18.0569 18.0569 18.0569 18.3104 18.3104 18.3104 18.3104 18.3335 18.3335 18.3437 18.3437 18.3675 18.3675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9777 0.9777 0.9777 0.9777 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 4685 PWs) bands (ev): -47.9384 -47.9384 -47.9097 -47.9097 -47.8980 -47.8980 -47.7995 -47.7995 -47.7869 -47.7869 -47.7869 -47.7869 -22.4368 -22.4368 -22.4255 -22.4255 -22.3844 -22.3844 -22.2534 -22.2534 -22.2421 -22.2421 -22.1349 -22.1349 -21.6365 -21.6365 -21.6339 -21.6339 -21.6113 -21.6113 -21.5645 -21.5645 -21.4651 -21.4651 -21.4396 -21.4396 -21.3928 -21.3928 -21.3902 -21.3902 -21.3619 -21.3619 -21.1610 -21.1610 -21.0916 -21.0916 -21.0901 -21.0901 -5.3604 -5.3604 -5.3598 -5.3598 -5.3550 -5.3550 -5.3545 -5.3545 -4.3413 -4.3413 -4.3393 -4.3393 -4.3368 -4.3368 -4.3350 -4.3350 -4.3262 -4.3262 -4.3108 -4.3108 6.4155 6.4155 8.3377 8.3377 12.1607 12.1607 12.5945 12.5945 12.6915 12.6915 12.7385 12.7385 13.2993 13.2993 13.4355 13.4355 13.8485 13.8485 14.1362 14.1362 14.2863 14.2863 14.2929 14.2929 14.4406 14.4406 14.5977 14.5977 15.1226 15.1226 15.5432 15.5432 15.5732 15.5732 15.5756 15.5756 15.9187 15.9187 15.9308 15.9308 17.2965 17.2965 17.4336 17.4336 17.4419 17.4419 17.8724 17.8724 17.9292 17.9292 18.1782 18.1782 18.1978 18.1978 18.2324 18.2324 18.2361 18.2361 18.3057 18.3057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9389 0.9389 0.8635 0.8635 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 4656 PWs) bands (ev): -47.9271 -47.9271 -47.9168 -47.9168 -47.8702 -47.8702 -47.8318 -47.8318 -47.7869 -47.7869 -47.7869 -47.7869 -22.4331 -22.4331 -22.4279 -22.4279 -22.3094 -22.3094 -22.2667 -22.2667 -22.2130 -22.2130 -22.1673 -22.1673 -21.6341 -21.6341 -21.6330 -21.6330 -21.5522 -21.5522 -21.5044 -21.5044 -21.4978 -21.4978 -21.4197 -21.4197 -21.4048 -21.4048 -21.3808 -21.3808 -21.3712 -21.3712 -21.3281 -21.3281 -21.0918 -21.0918 -21.0911 -21.0911 -5.3613 -5.3613 -5.3607 -5.3607 -5.3556 -5.3556 -5.3550 -5.3550 -4.3424 -4.3424 -4.3408 -4.3408 -4.3362 -4.3362 -4.3349 -4.3349 -4.3230 -4.3230 -4.3172 -4.3172 7.0423 7.0423 7.8140 7.8140 11.7849 11.7849 12.0303 12.0303 12.6808 12.6808 12.7380 12.7380 13.5161 13.5161 13.5770 13.5770 14.4462 14.4462 14.4526 14.4526 14.4821 14.4821 14.6441 14.6441 14.7437 14.7437 15.0412 15.0412 15.2942 15.2942 15.4394 15.4394 15.4476 15.4476 15.4631 15.4631 15.6359 15.6359 15.7646 15.7646 16.8345 16.8345 17.3315 17.3315 17.4276 17.4276 17.4311 17.4311 17.7074 17.7074 17.7485 17.7485 17.9862 17.9862 17.9905 17.9905 18.2231 18.2231 18.3264 18.3264 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 4669 PWs) bands (ev): -47.9324 -47.9324 -47.9056 -47.9056 -47.8958 -47.8958 -47.8006 -47.8006 -47.7984 -47.7984 -47.7869 -47.7869 -22.4316 -22.4316 -22.3952 -22.3952 -22.3792 -22.3792 -22.2508 -22.2508 -22.2398 -22.2398 -22.1449 -22.1449 -21.6376 -21.6376 -21.6119 -21.6119 -21.6047 -21.6047 -21.5534 -21.5534 -21.4671 -21.4671 -21.4464 -21.4464 -21.3929 -21.3929 -21.3885 -21.3885 -21.3646 -21.3646 -21.1638 -21.1638 -21.1590 -21.1590 -21.0909 -21.0909 -5.3606 -5.3606 -5.3597 -5.3597 -5.3559 -5.3559 -5.3553 -5.3553 -4.3420 -4.3420 -4.3394 -4.3394 -4.3367 -4.3367 -4.3353 -4.3353 -4.3259 -4.3259 -4.3134 -4.3134 6.6380 6.6380 8.2674 8.2674 11.7768 11.7768 12.3896 12.3896 12.7015 12.7015 12.8268 12.8268 13.3419 13.3419 13.4703 13.4703 13.8861 13.8861 14.2160 14.2160 14.3507 14.3507 14.5828 14.5828 14.6199 14.6199 14.7118 14.7118 15.1434 15.1434 15.5349 15.5349 15.6406 15.6406 15.6630 15.6630 15.8620 15.8620 15.9489 15.9489 17.1106 17.1106 17.3006 17.3006 17.4375 17.4375 17.6608 17.6608 17.9056 17.9056 18.0023 18.0023 18.0239 18.0239 18.0757 18.0757 18.1220 18.1220 18.1772 18.1772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.6245 0.6245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 4666 PWs) bands (ev): -47.9228 -47.9228 -47.9081 -47.9081 -47.8706 -47.8706 -47.8322 -47.8322 -47.7995 -47.7995 -47.7870 -47.7870 -22.4310 -22.4310 -22.3885 -22.3885 -22.3075 -22.3075 -22.2623 -22.2623 -22.2166 -22.2166 -22.1751 -22.1751 -21.6375 -21.6375 -21.6042 -21.6042 -21.5428 -21.5428 -21.4999 -21.4999 -21.4957 -21.4957 -21.4337 -21.4337 -21.4043 -21.4043 -21.3862 -21.3862 -21.3671 -21.3671 -21.3271 -21.3271 -21.1619 -21.1619 -21.0913 -21.0913 -5.3618 -5.3618 -5.3605 -5.3605 -5.3564 -5.3564 -5.3558 -5.3558 -4.3444 -4.3444 -4.3390 -4.3390 -4.3379 -4.3379 -4.3343 -4.3343 -4.3235 -4.3235 -4.3188 -4.3188 7.2273 7.2273 7.9018 7.9018 11.4278 11.4278 11.7173 11.7173 12.8116 12.8116 12.9110 12.9110 13.5018 13.5018 13.7700 13.7700 14.1718 14.1718 14.4967 14.4967 14.5842 14.5842 14.7221 14.7221 14.8677 14.8677 15.0351 15.0351 15.2130 15.2130 15.4518 15.4518 15.5720 15.5720 15.7188 15.7188 15.8050 15.8050 15.8634 15.8634 16.7555 16.7555 17.1345 17.1345 17.2348 17.2348 17.3497 17.3497 17.3698 17.3698 17.6417 17.6417 17.8795 17.8795 17.9456 17.9456 17.9909 17.9909 18.1033 18.1033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 4660 PWs) bands (ev): -47.9200 -47.9200 -47.8825 -47.8825 -47.8668 -47.8668 -47.8365 -47.8365 -47.8279 -47.8279 -47.7870 -47.7870 -22.4313 -22.4313 -22.3147 -22.3147 -22.2950 -22.2950 -22.2569 -22.2569 -22.2229 -22.2229 -22.1987 -22.1987 -21.6374 -21.6374 -21.5286 -21.5286 -21.5090 -21.5090 -21.4998 -21.4998 -21.4834 -21.4834 -21.4536 -21.4536 -21.4122 -21.4122 -21.3932 -21.3932 -21.3647 -21.3647 -21.3341 -21.3341 -21.3157 -21.3157 -21.0918 -21.0918 -5.3633 -5.3633 -5.3613 -5.3613 -5.3567 -5.3567 -5.3562 -5.3562 -4.3473 -4.3473 -4.3395 -4.3395 -4.3365 -4.3365 -4.3353 -4.3353 -4.3232 -4.3232 -4.3216 -4.3216 7.6677 7.6677 7.9720 7.9720 10.9099 10.9099 11.1120 11.1120 13.2122 13.2122 13.3177 13.3177 13.4749 13.4749 14.0171 14.0171 14.0590 14.0590 14.3591 14.3591 14.5465 14.5465 14.6484 14.6484 14.7492 14.7492 15.1072 15.1072 15.5957 15.5957 15.7001 15.7001 15.9309 15.9309 15.9590 15.9590 16.0129 16.0129 16.1941 16.1941 16.5049 16.5049 16.7294 16.7294 16.8764 16.8764 17.0270 17.0270 17.0743 17.0743 17.1565 17.1565 17.6281 17.6281 17.6750 17.6750 17.7374 17.7374 18.0809 18.0809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8624 0.8624 0.4422 0.4422 0.0149 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 4671 PWs) bands (ev): -47.9252 -47.9252 -47.8981 -47.8981 -47.8981 -47.8981 -47.8004 -47.8004 -47.8004 -47.8004 -47.7978 -47.7978 -22.3949 -22.3949 -22.3933 -22.3933 -22.3765 -22.3765 -22.2469 -22.2469 -22.2397 -22.2397 -22.1542 -22.1542 -21.6265 -21.6265 -21.6006 -21.6006 -21.5989 -21.5989 -21.5442 -21.5442 -21.4659 -21.4659 -21.4520 -21.4520 -21.4007 -21.4007 -21.3814 -21.3814 -21.3683 -21.3683 -21.1715 -21.1715 -21.1603 -21.1603 -21.1530 -21.1530 -5.3603 -5.3603 -5.3599 -5.3599 -5.3567 -5.3567 -5.3565 -5.3565 -4.3414 -4.3414 -4.3409 -4.3409 -4.3365 -4.3365 -4.3354 -4.3354 -4.3260 -4.3260 -4.3158 -4.3158 6.8501 6.8501 8.2386 8.2386 11.8989 11.8989 12.0351 12.0351 12.1860 12.1860 13.1770 13.1770 13.3104 13.3104 13.4928 13.4928 14.1387 14.1387 14.1607 14.1607 14.3908 14.3908 14.7791 14.7791 14.7938 14.7938 14.8040 14.8040 15.2252 15.2252 15.5857 15.5857 15.6030 15.6030 15.7480 15.7480 15.8453 15.8453 15.8504 15.8504 17.0022 17.0022 17.0173 17.0173 17.5603 17.5603 17.6064 17.6064 17.6218 17.6218 17.9211 17.9211 17.9543 17.9543 17.9871 17.9871 18.1137 18.1137 18.1232 18.1232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 4677 PWs) bands (ev): -47.9134 -47.9134 -47.9043 -47.9043 -47.8712 -47.8712 -47.8324 -47.8324 -47.7999 -47.7999 -47.7992 -47.7992 -22.3916 -22.3916 -22.3859 -22.3859 -22.3059 -22.3059 -22.2588 -22.2588 -22.2201 -22.2201 -22.1823 -22.1823 -21.6226 -21.6226 -21.5938 -21.5938 -21.5344 -21.5344 -21.4977 -21.4977 -21.4919 -21.4919 -21.4375 -21.4375 -21.4121 -21.4121 -21.3832 -21.3832 -21.3705 -21.3705 -21.3274 -21.3274 -21.1695 -21.1695 -21.1538 -21.1538 -5.3616 -5.3616 -5.3605 -5.3605 -5.3575 -5.3575 -5.3568 -5.3568 -4.3441 -4.3441 -4.3403 -4.3403 -4.3373 -4.3373 -4.3344 -4.3344 -4.3247 -4.3247 -4.3206 -4.3206 7.4002 7.4002 7.9838 7.9838 11.4438 11.4438 11.6345 11.6345 12.4201 12.4201 12.9101 12.9101 13.5521 13.5521 13.7913 13.7913 14.3684 14.3684 14.3742 14.3742 14.5849 14.5849 14.8932 14.8932 14.9109 14.9109 15.1640 15.1640 15.3033 15.3033 15.3634 15.3634 15.6765 15.6765 15.6869 15.6869 15.8851 15.8851 15.9713 15.9713 16.6255 16.6255 16.8363 16.8363 17.0994 17.0994 17.1153 17.1153 17.6050 17.6050 17.6961 17.6961 17.8126 17.8126 17.8532 17.8532 17.8660 17.8660 18.0115 18.0115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.2435 0.2435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 4645 PWs) bands (ev): -47.9076 -47.9076 -47.8806 -47.8806 -47.8681 -47.8681 -47.8359 -47.8359 -47.8290 -47.8290 -47.7997 -47.7997 -22.3890 -22.3890 -22.3114 -22.3114 -22.2962 -22.2962 -22.2551 -22.2551 -22.2271 -22.2271 -22.2041 -22.2041 -21.6135 -21.6135 -21.5254 -21.5254 -21.5063 -21.5063 -21.4942 -21.4942 -21.4851 -21.4851 -21.4459 -21.4459 -21.4194 -21.4194 -21.3897 -21.3897 -21.3728 -21.3728 -21.3390 -21.3390 -21.3142 -21.3142 -21.1611 -21.1611 -5.3626 -5.3626 -5.3611 -5.3611 -5.3582 -5.3582 -5.3577 -5.3577 -4.3454 -4.3454 -4.3404 -4.3404 -4.3366 -4.3366 -4.3356 -4.3356 -4.3254 -4.3254 -4.3234 -4.3234 7.8008 7.8008 8.0576 8.0576 11.1604 11.1604 11.2838 11.2838 12.5719 12.5719 12.9887 12.9887 13.4186 13.4186 13.8113 13.8113 14.4243 14.4243 14.4465 14.4465 14.5888 14.5888 14.8336 14.8336 14.9619 14.9619 15.1472 15.1472 15.6857 15.6857 15.7152 15.7152 15.7287 15.7287 15.9264 15.9264 16.0019 16.0019 16.1404 16.1404 16.3883 16.3883 16.4832 16.4832 16.7380 16.7380 16.8735 16.8735 17.3226 17.3226 17.4823 17.4823 17.5669 17.5669 17.7079 17.7079 17.7424 17.7424 17.9198 17.9198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8967 0.8967 0.0327 0.0327 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 4671 PWs) bands (ev): -47.8791 -47.8791 -47.8718 -47.8718 -47.8718 -47.8718 -47.8342 -47.8342 -47.8342 -47.8342 -47.8305 -47.8305 -22.3070 -22.3070 -22.3017 -22.3017 -22.2979 -22.2979 -22.2503 -22.2503 -22.2401 -22.2401 -22.2239 -22.2239 -21.5491 -21.5491 -21.5064 -21.5064 -21.4904 -21.4904 -21.4882 -21.4882 -21.4843 -21.4843 -21.4329 -21.4329 -21.4258 -21.4258 -21.3913 -21.3913 -21.3895 -21.3895 -21.3559 -21.3559 -21.3182 -21.3182 -21.3065 -21.3065 -5.3614 -5.3614 -5.3613 -5.3613 -5.3600 -5.3600 -5.3599 -5.3599 -4.3418 -4.3418 -4.3418 -4.3418 -4.3375 -4.3375 -4.3370 -4.3370 -4.3281 -4.3281 -4.3264 -4.3264 8.0767 8.0767 8.1836 8.1836 11.5522 11.5522 11.8023 11.8023 11.9289 11.9289 12.6967 12.6967 12.8244 12.8244 13.2660 13.2660 14.6845 14.6845 14.7858 14.7858 14.8072 14.8072 15.1447 15.1447 15.1668 15.1668 15.1908 15.1908 15.6816 15.6816 15.6874 15.6874 15.9142 15.9142 15.9525 15.9525 15.9936 15.9936 15.9987 15.9987 16.2707 16.2707 16.2795 16.2795 16.4740 16.4740 16.4788 16.4788 17.5555 17.5555 17.5603 17.5603 17.6162 17.6162 17.6384 17.6384 17.7561 17.7561 17.8399 17.8399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9552 0.9552 0.5609 0.5609 0.0588 0.0588 0.0412 0.0412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.9559 ev ! total energy = -1199.09301171 Ry Harris-Foulkes estimate = -1199.09301169 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -361.10055252 Ry hartree contribution = 242.01329042 Ry xc contribution = -218.52302447 Ry ewald contribution = -861.48173407 Ry smearing contrib. (-TS) = -0.00099107 Ry convergence has been achieved in 8 iterations Writing output data file V3Sn.save init_run : 1.82s CPU 1.97s WALL ( 1 calls) electrons : 46.95s CPU 49.51s WALL ( 1 calls) Called by init_run: wfcinit : 1.26s CPU 1.28s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 39.51s CPU 40.13s WALL ( 9 calls) sum_band : 5.70s CPU 6.71s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.11s CPU 0.11s WALL ( 9 calls) newd : 1.69s CPU 2.69s WALL ( 9 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 190 calls) cegterg : 38.19s CPU 38.76s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.85s CPU 0.86s WALL ( 90 calls) addusdens : 1.04s CPU 1.98s WALL ( 9 calls) Called by *egterg: h_psi : 19.25s CPU 19.54s WALL ( 470 calls) s_psi : 2.84s CPU 2.85s WALL ( 470 calls) g_psi : 0.03s CPU 0.03s WALL ( 370 calls) cdiaghg : 13.45s CPU 13.66s WALL ( 450 calls) cegterg:over : 1.40s CPU 1.38s WALL ( 370 calls) cegterg:upda : 1.18s CPU 1.12s WALL ( 370 calls) cegterg:last : 0.38s CPU 0.38s WALL ( 90 calls) cdiaghg:chol : 0.84s CPU 0.86s WALL ( 450 calls) cdiaghg:inve : 0.64s CPU 0.65s WALL ( 450 calls) cdiaghg:para : 1.06s CPU 1.20s WALL ( 900 calls) Called by h_psi: h_psi:vloc : 15.16s CPU 15.40s WALL ( 470 calls) h_psi:vnl : 4.03s CPU 4.09s WALL ( 470 calls) add_vuspsi : 2.22s CPU 2.29s WALL ( 470 calls) General routines calbec : 2.42s CPU 2.40s WALL ( 560 calls) fft : 0.25s CPU 0.26s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 15.68s CPU 15.97s WALL ( 156284 calls) interpolate : 0.08s CPU 0.08s WALL ( 72 calls) Parallel routines fft_scatter : 5.18s CPU 5.32s WALL ( 156629 calls) PWSCF : 51.75s CPU 55.78s WALL This run was terminated on: 21:16:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=