Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:32 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 Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 46 16 5 1438 311 55 Max 47 17 6 1443 323 58 Sum 1685 609 193 51867 11459 2007 bravais-lattice index = 14 lattice parameter (alat) = 5.7164 a.u. unit-cell volume = 186.7982 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 59.0000 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)= 5.716421 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 Tc read from file: /users/gautes/Pseudo/Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20e1f658a7aa6a4afb3e3f899e3635d1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1231 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 Tc 15.00 98.00000 Tc( 1.00) V 13.00 50.94150 V( 1.00) 48 Sym. Ops., with inversion, found 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 51867 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 11459 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 90, 36) NL pseudopotentials 0.05 Mb ( 45, 68) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1443) G-vector shells 0.00 Mb ( 337) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 90, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.07 Mb ( 68, 2, 36) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 27.99845, renormalised to 28.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 34.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 4.2 secs total energy = -309.43136078 Ry Harris-Foulkes estimate = -309.72941716 Ry estimated scf accuracy < 0.37017090 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-03, avg # of iterations = 3.7 total cpu time spent up to now is 6.0 secs total energy = -308.31864716 Ry Harris-Foulkes estimate = -311.08174938 Ry estimated scf accuracy < 18.51264438 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-03, avg # of iterations = 4.3 total cpu time spent up to now is 7.9 secs total energy = -309.66342745 Ry Harris-Foulkes estimate = -309.68677534 Ry estimated scf accuracy < 0.17675977 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-04, avg # of iterations = 1.1 total cpu time spent up to now is 8.9 secs total energy = -309.66948310 Ry Harris-Foulkes estimate = -309.67422883 Ry estimated scf accuracy < 0.01843205 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-05, avg # of iterations = 3.9 total cpu time spent up to now is 10.3 secs total energy = -309.67274489 Ry Harris-Foulkes estimate = -309.67327705 Ry estimated scf accuracy < 0.00286848 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 2.2 total cpu time spent up to now is 11.5 secs total energy = -309.67307213 Ry Harris-Foulkes estimate = -309.67307583 Ry estimated scf accuracy < 0.00002172 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-08, avg # of iterations = 4.6 total cpu time spent up to now is 13.3 secs total energy = -309.67310761 Ry Harris-Foulkes estimate = -309.67310834 Ry estimated scf accuracy < 0.00000381 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 1.3 total cpu time spent up to now is 14.4 secs total energy = -309.67310763 Ry Harris-Foulkes estimate = -309.67310779 Ry estimated scf accuracy < 0.00000088 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-09, avg # of iterations = 3.4 total cpu time spent up to now is 15.7 secs total energy = -309.67310777 Ry Harris-Foulkes estimate = -309.67310779 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-10, avg # of iterations = 3.2 total cpu time spent up to now is 17.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1365 PWs) bands (ev): -46.6007 -46.6007 -44.3525 -44.3525 -20.6151 -20.6151 -18.6145 -18.6145 -18.1297 -18.1297 -18.1297 -18.1297 -17.3239 -17.3239 -17.3239 -17.3239 12.7826 12.7826 15.2184 15.2184 15.2184 15.2184 18.9723 18.9723 18.9723 18.9723 19.0880 19.0880 21.5262 21.5262 21.5262 21.5262 23.1340 23.1340 23.1340 23.1340 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 0.0000 0.0000 k = 0.0000 0.0000 0.1250 ( 1402 PWs) bands (ev): -46.5957 -46.5957 -44.3531 -44.3531 -20.6165 -20.6165 -18.6305 -18.6305 -18.1211 -18.1211 -18.1007 -18.1007 -17.3762 -17.3762 -17.3503 -17.3503 13.1153 13.1153 15.3889 15.3889 15.4696 15.4696 18.9407 18.9407 18.9985 18.9985 19.1630 19.1630 21.2216 21.2216 21.6368 21.6368 22.5563 22.5563 22.6417 22.6417 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 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 1422 PWs) bands (ev): -46.5834 -46.5834 -44.3545 -44.3545 -20.6198 -20.6198 -18.6696 -18.6696 -18.0863 -18.0863 -18.0193 -18.0193 -17.5116 -17.5116 -17.4247 -17.4247 14.0189 14.0189 15.8832 15.8832 16.1019 16.1019 18.8987 18.8987 18.9784 18.9784 19.5264 19.5264 20.4138 20.4138 21.4535 21.4535 21.5492 21.5492 21.9411 21.9411 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 0.0000 0.0000 k = 0.0000 0.0000 0.3750 ( 1426 PWs) bands (ev): -46.5710 -46.5710 -44.3559 -44.3559 -20.6239 -20.6239 -18.7104 -18.7104 -18.0129 -18.0129 -17.9076 -17.9076 -17.6810 -17.6810 -17.5291 -17.5291 15.1770 15.1770 16.6200 16.6200 16.7231 16.7231 18.9408 18.9408 19.0353 19.0353 19.3662 19.3662 20.1217 20.1217 20.5120 20.5120 20.5921 20.5921 21.7348 21.7348 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 0.4472 0.4472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 1422 PWs) bands (ev): -46.5658 -46.5658 -44.3565 -44.3565 -20.6258 -20.6258 -18.7277 -18.7277 -17.9375 -17.9375 -17.8350 -17.8350 -17.7949 -17.7949 -17.5984 -17.5984 15.8403 15.8403 16.8980 16.8980 17.1660 17.1660 18.6931 18.6931 19.0184 19.0184 19.1367 19.1367 20.1037 20.1037 20.1661 20.1661 20.6976 20.6976 21.0994 21.0994 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 0.7533 0.7533 0.0302 0.0302 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1250 ( 1416 PWs) bands (ev): -46.5909 -46.5909 -44.3532 -44.3532 -20.6199 -20.6199 -18.6490 -18.6490 -18.1367 -18.1367 -18.0485 -18.0485 -17.4460 -17.4460 -17.3499 -17.3499 13.4303 13.4303 15.5766 15.5766 15.6906 15.6906 18.7024 18.7024 18.9002 18.9002 19.5168 19.5168 21.2278 21.2278 21.5451 21.5451 21.7932 21.7932 22.0848 22.0848 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 0.0000 0.0000 k = 0.0000 0.1250 0.2500 ( 1425 PWs) bands (ev): -46.5792 -46.5792 -44.3537 -44.3537 -20.6286 -20.6286 -18.6948 -18.6948 -18.1191 -18.1191 -17.9583 -17.9583 -17.5777 -17.5777 -17.4015 -17.4015 14.2703 14.2703 16.0120 16.0120 16.3227 16.3227 18.5011 18.5011 18.7465 18.7465 19.9593 19.9593 20.7228 20.7228 20.7983 20.7983 21.1392 21.1392 21.8196 21.8196 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 0.0000 0.0000 k = 0.0000 0.1250 0.3750 ( 1426 PWs) bands (ev): -46.5675 -46.5675 -44.3541 -44.3541 -20.6381 -20.6381 -18.7424 -18.7424 -18.0555 -18.0555 -17.8794 -17.8794 -17.6976 -17.6976 -17.4947 -17.4947 15.3173 15.3173 16.5270 16.5270 16.9535 16.9535 18.4917 18.4917 18.6006 18.6006 19.5713 19.5713 20.1167 20.1167 20.5197 20.5197 20.9432 20.9432 22.2801 22.2801 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 0.5401 0.5401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.5000 ( 1434 PWs) bands (ev): -46.5627 -46.5627 -44.3543 -44.3543 -20.6424 -20.6424 -18.7627 -18.7627 -17.9702 -17.9702 -17.9289 -17.9289 -17.6857 -17.6857 -17.5707 -17.5707 15.9488 15.9488 16.6028 16.6028 17.2963 17.2963 18.4121 18.4121 18.6171 18.6171 19.1456 19.1456 19.9642 19.9642 20.3651 20.3651 21.6510 21.6510 21.7027 21.7027 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 1422 PWs) bands (ev): -46.5692 -46.5692 -44.3518 -44.3518 -20.6504 -20.6504 -18.7570 -18.7570 -18.1305 -18.1305 -17.8847 -17.8847 -17.6679 -17.6679 -17.4052 -17.4052 14.8596 14.8596 16.1532 16.1532 17.0478 17.0478 18.0449 18.0449 18.6148 18.6148 19.4081 19.4081 20.6045 20.6045 21.0695 21.0695 21.1414 21.1414 21.6566 21.6566 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 0.0000 0.0000 k = 0.0000 0.2500 0.3750 ( 1424 PWs) bands (ev): -46.5591 -46.5591 -44.3499 -44.3499 -20.6733 -20.6733 -18.8206 -18.8206 -18.0961 -18.0961 -17.9186 -17.9186 -17.6465 -17.6465 -17.4550 -17.4550 15.4355 15.4355 16.1086 16.1086 17.8322 17.8322 17.8730 17.8730 18.5658 18.5658 18.9306 18.9306 20.5375 20.5375 21.0215 21.0215 21.8881 21.8881 22.0524 22.0524 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 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 1436 PWs) bands (ev): -46.5550 -46.5550 -44.3491 -44.3491 -20.6832 -20.6832 -18.8473 -18.8473 -18.0388 -18.0388 -17.9957 -17.9957 -17.5746 -17.5746 -17.5183 -17.5183 15.8415 15.8415 15.8477 15.8477 17.9064 17.9064 18.1198 18.1198 18.2441 18.2441 19.0970 19.0970 20.8470 20.8470 20.8843 20.8843 22.6029 22.6029 22.7419 22.7419 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 0.0000 0.0000 k = 0.0000 0.3750 0.3750 ( 1428 PWs) bands (ev): -46.5508 -46.5508 -44.3456 -44.3456 -20.7097 -20.7097 -18.8990 -18.8990 -18.1026 -18.1026 -17.9895 -17.9895 -17.5604 -17.5604 -17.4505 -17.4505 15.3262 15.3262 15.7212 15.7212 17.4546 17.4546 17.8159 17.8159 19.1327 19.1327 19.9712 19.9712 20.8952 20.8952 21.4659 21.4659 21.8506 21.8506 22.7871 22.7871 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 0.0000 0.0000 k = 0.0000 0.3750-0.5000 ( 1428 PWs) bands (ev): -46.5473 -46.5473 -44.3439 -44.3439 -20.7250 -20.7250 -18.9313 -18.9313 -18.0925 -18.0925 -18.0274 -18.0274 -17.5014 -17.5014 -17.4757 -17.4757 15.2335 15.2335 15.5907 15.5907 17.3985 17.3985 17.4715 17.4715 19.9055 19.9055 20.3615 20.3615 21.3012 21.3012 21.4219 21.4219 22.7184 22.7184 22.9628 22.9628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 1452 PWs) bands (ev): -46.5441 -46.5441 -44.3417 -44.3417 -20.7428 -20.7428 -18.9661 -18.9661 -18.1118 -18.1118 -18.0368 -18.0368 -17.4780 -17.4780 -17.4585 -17.4585 15.0115 15.0115 15.4823 15.4823 17.2066 17.2066 17.2537 17.2537 21.4324 21.4324 21.4671 21.4671 21.5680 21.5680 21.6467 21.6467 21.9582 21.9582 21.9644 21.9644 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 0.0000 0.0000 k = 0.1250 0.1250 0.1250 ( 1424 PWs) bands (ev): -46.5863 -46.5863 -44.3531 -44.3531 -20.6247 -20.6247 -18.6677 -18.6677 -18.1496 -18.1496 -18.0035 -18.0035 -17.4990 -17.4990 -17.3584 -17.3584 13.7361 13.7361 15.8304 15.8304 15.8366 15.8366 18.5977 18.5977 18.6355 18.6355 19.8324 19.8324 20.8831 20.8831 21.3555 21.3555 21.3922 21.3922 22.6729 22.6729 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 0.0000 0.0000 k = 0.1250 0.1250 0.2500 ( 1415 PWs) bands (ev): -46.5752 -46.5752 -44.3527 -44.3527 -20.6369 -20.6369 -18.7150 -18.7150 -18.1397 -18.1397 -17.9199 -17.9199 -17.6131 -17.6131 -17.4034 -17.4034 14.5385 14.5385 16.2393 16.2393 16.4487 16.4487 18.3613 18.3613 18.3952 18.3952 19.5360 19.5360 20.8036 20.8036 20.9273 20.9273 21.6517 21.6517 21.7416 21.7416 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 0.0000 0.0000 k = 0.1250 0.1250 0.3750 ( 1426 PWs) bands (ev): -46.5641 -46.5641 -44.3523 -44.3523 -20.6503 -20.6503 -18.7653 -18.7653 -18.0814 -18.0814 -17.8844 -17.8844 -17.6862 -17.6862 -17.4848 -17.4848 15.5137 15.5137 16.7969 16.7969 16.8220 16.8220 18.0816 18.0816 18.5090 18.5090 19.0315 19.0315 20.4246 20.4246 20.8132 20.8132 21.4988 21.4988 22.2516 22.2516 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 0.0000 0.0000 k = 0.1250 0.1250-0.5000 ( 1442 PWs) bands (ev): -46.5595 -46.5595 -44.3522 -44.3522 -20.6562 -20.6562 -18.7869 -18.7869 -17.9936 -17.9936 -17.9662 -17.9662 -17.6456 -17.6456 -17.5557 -17.5557 16.1812 16.1812 16.5288 16.5288 17.2644 17.2644 17.7857 17.7857 18.7799 18.7799 18.9620 18.9620 20.2133 20.2133 20.4771 20.4771 21.9334 21.9334 22.0283 22.0283 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.2500 ( 1423 PWs) bands (ev): -46.5656 -46.5656 -44.3503 -44.3503 -20.6581 -20.6581 -18.7677 -18.7677 -18.1494 -18.1494 -17.8785 -17.8785 -17.6659 -17.6659 -17.4248 -17.4248 15.1632 15.1632 16.4492 16.4492 17.0947 17.0947 17.9376 17.9376 18.2223 18.2223 18.6494 18.6494 21.2208 21.2208 21.2935 21.2935 21.6066 21.6066 21.6841 21.6841 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 0.0000 0.0000 k = 0.1250 0.2500 0.3750 ( 1424 PWs) bands (ev): -46.5559 -46.5559 -44.3480 -44.3480 -20.6806 -20.6806 -18.8242 -18.8242 -18.1123 -18.1123 -17.9313 -17.9313 -17.6363 -17.6363 -17.4745 -17.4745 15.7218 15.7218 16.3967 16.3967 17.5772 17.5772 17.7758 17.7758 18.1951 18.1951 18.6988 18.6988 20.9173 20.9173 21.0675 21.0675 21.9375 21.9375 22.6552 22.6552 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 0.0000 0.0000 k = 0.1250 0.2500-0.5000 ( 1440 PWs) bands (ev): -46.5519 -46.5519 -44.3470 -44.3470 -20.6904 -20.6904 -18.8486 -18.8486 -18.0477 -18.0477 -18.0138 -18.0138 -17.5802 -17.5802 -17.5265 -17.5265 15.9945 15.9945 16.2111 16.2111 17.5537 17.5537 17.7686 17.7686 18.2561 18.2561 19.1291 19.1291 20.9150 20.9150 20.9544 20.9544 22.2225 22.2225 22.3505 22.3505 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 0.0000 0.0000 k = 0.1250 0.3750 0.3750 ( 1438 PWs) bands (ev): -46.5476 -46.5476 -44.3436 -44.3436 -20.7124 -20.7124 -18.8871 -18.8871 -18.1109 -18.1109 -17.9977 -17.9977 -17.5738 -17.5738 -17.4836 -17.4836 15.5729 15.5729 16.0656 16.0656 17.3579 17.3579 17.6018 17.6018 19.0106 19.0106 19.4319 19.4319 21.1083 21.1083 21.4779 21.4779 21.8656 21.8656 22.7829 22.7829 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 0.0000 0.0000 k = 0.1250 0.3750-0.5000 ( 1430 PWs) bands (ev): -46.5442 -46.5442 -44.3418 -44.3418 -20.7259 -20.7259 -18.9137 -18.9137 -18.0925 -18.0925 -18.0387 -18.0387 -17.5325 -17.5325 -17.5052 -17.5052 15.4465 15.4465 15.9622 15.9622 17.2813 17.2813 17.3723 17.3723 19.5896 19.5896 20.0097 20.0097 21.3567 21.3567 21.4745 21.4745 22.2135 22.2135 22.3199 22.3199 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000-0.5000 ( 1428 PWs) bands (ev): -46.5410 -46.5410 -44.3397 -44.3397 -20.7410 -20.7410 -18.9414 -18.9414 -18.1086 -18.1086 -18.0456 -18.0456 -17.5139 -17.5139 -17.4997 -17.4997 15.2411 15.2411 15.8532 15.8532 17.1353 17.1353 17.1811 17.1811 20.6084 20.6084 20.7688 20.7688 21.5365 21.5365 21.6330 21.6330 21.9745 21.9745 21.9769 21.9769 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 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 1442 PWs) bands (ev): -46.5568 -46.5568 -44.3469 -44.3469 -20.6780 -20.6780 -18.7996 -18.7996 -18.1655 -18.1655 -17.8972 -17.8972 -17.6499 -17.6499 -17.4720 -17.4720 15.8620 15.8620 17.1638 17.1638 17.2000 17.2000 17.6663 17.6663 17.7558 17.7558 17.7800 17.7800 21.5023 21.5023 21.5636 21.5636 21.9614 21.9614 22.0093 22.0093 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 0.0000 0.0000 k = 0.2500 0.2500 0.3750 ( 1435 PWs) bands (ev): -46.5480 -46.5480 -44.3434 -44.3434 -20.6995 -20.6995 -18.8387 -18.8387 -18.1334 -18.1334 -17.9641 -17.9641 -17.6192 -17.6192 -17.5222 -17.5222 16.2110 16.2110 17.0771 17.0771 17.1731 17.1731 17.5977 17.5977 17.6531 17.6531 18.4961 18.4961 21.3447 21.3447 21.4475 21.4475 21.8947 21.8947 22.1990 22.1990 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 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 1432 PWs) bands (ev): -46.5443 -46.5443 -44.3420 -44.3420 -20.7089 -20.7089 -18.8568 -18.8568 -18.0670 -18.0670 -18.0442 -18.0442 -17.5971 -17.5971 -17.5503 -17.5503 16.1601 16.1601 16.9030 16.9030 17.1271 17.1271 17.6429 17.6429 17.8879 17.8879 19.0493 19.0493 21.2094 21.2094 21.3233 21.3233 22.0786 22.0786 22.1509 22.1509 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 0.0000 0.0000 k = 0.2500 0.3750 0.3750 ( 1438 PWs) bands (ev): -46.5401 -46.5401 -44.3388 -44.3388 -20.7202 -20.7202 -18.8612 -18.8612 -18.1205 -18.1205 -18.0105 -18.0105 -17.6121 -17.6121 -17.5687 -17.5687 16.1120 16.1120 16.9569 16.9569 17.1385 17.1385 17.2771 17.2771 18.5826 18.5826 18.7297 18.7297 21.5294 21.5294 21.6703 21.6703 21.8916 21.8916 22.1391 22.1391 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 0.0000 0.0000 k = 0.2500 0.3750-0.5000 ( 1436 PWs) bands (ev): -46.5368 -46.5368 -44.3369 -44.3369 -20.7292 -20.7292 -18.8729 -18.8729 -18.0839 -18.0839 -18.0557 -18.0557 -17.6145 -17.6145 -17.5845 -17.5845 15.9649 15.9649 16.8450 16.8450 17.0337 17.0337 17.2717 17.2717 18.8647 18.8647 19.3074 19.3074 21.5672 21.5672 21.6810 21.6810 22.0276 22.0276 22.0668 22.0668 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 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 1436 PWs) bands (ev): -46.5337 -46.5337 -44.3348 -44.3348 -20.7382 -20.7382 -18.8819 -18.8819 -18.0892 -18.0892 -18.0556 -18.0556 -17.6138 -17.6138 -17.6097 -17.6097 15.8345 15.8345 16.8219 16.8219 16.9890 16.9890 17.0182 17.0182 19.5043 19.5043 19.6338 19.6338 21.7148 21.7148 21.7917 21.7917 21.9975 21.9975 22.0169 22.0169 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 0.0000 0.0000 k = 0.3750 0.3750 0.3750 ( 1436 PWs) bands (ev): -46.5325 -46.5325 -44.3340 -44.3340 -20.7299 -20.7299 -18.8418 -18.8418 -18.1002 -18.1002 -18.0206 -18.0206 -17.6672 -17.6672 -17.6596 -17.6596 16.4258 16.4258 16.9177 16.9177 16.9570 16.9570 18.1307 18.1307 18.3406 18.3406 18.4054 18.4054 21.8450 21.8450 21.8500 21.8500 21.9298 21.9298 21.9466 21.9466 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 0.0000 0.0000 k = 0.3750 0.3750-0.5000 ( 1434 PWs) bands (ev): -46.5294 -46.5294 -44.3319 -44.3319 -20.7345 -20.7345 -18.8361 -18.8361 -18.0557 -18.0557 -18.0476 -18.0476 -17.7107 -17.7107 -17.6865 -17.6865 16.4110 16.4110 16.8521 16.8521 16.9105 16.9105 18.1856 18.1856 18.2772 18.2772 18.8814 18.8814 21.8322 21.8322 21.8901 21.8901 22.0033 22.0033 22.0288 22.0288 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 0.0000 0.0000 k = 0.3750-0.5000-0.5000 ( 1424 PWs) bands (ev): -46.5263 -46.5263 -44.3299 -44.3299 -20.7372 -20.7372 -18.8227 -18.8227 -18.0353 -18.0353 -18.0274 -18.0274 -17.7512 -17.7512 -17.7504 -17.7504 16.4980 16.4980 16.8327 16.8327 16.8762 16.8762 17.9827 17.9827 18.7495 18.7495 18.8628 18.8628 21.9380 21.9380 21.9539 21.9539 22.0211 22.0211 22.0546 22.0546 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 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 1472 PWs) bands (ev): -46.5233 -46.5233 -44.3279 -44.3279 -20.7377 -20.7377 -18.7998 -18.7998 -17.9750 -17.9750 -17.9750 -17.9750 -17.8477 -17.8477 -17.8477 -17.8477 16.7836 16.7836 16.7836 16.7836 16.8406 16.8406 18.4126 18.4126 18.5893 18.5893 18.5893 18.5893 22.0282 22.0282 22.0282 22.0282 22.0601 22.0601 22.0601 22.0601 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 0.0000 0.0000 the Fermi energy is 20.1188 ev ! total energy = -309.67310777 Ry Harris-Foulkes estimate = -309.67310778 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -69.38231252 Ry hartree contribution = 51.07161026 Ry xc contribution = -41.09204962 Ry ewald contribution = -250.27026631 Ry smearing contrib. (-TS) = -0.00008959 Ry convergence has been achieved in 10 iterations Writing output data file VTc.save init_run : 0.80s CPU 0.88s WALL ( 1 calls) electrons : 13.60s CPU 14.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.38s CPU 0.41s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 10.81s CPU 11.17s WALL ( 10 calls) sum_band : 2.24s CPU 2.28s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.03s WALL ( 11 calls) newd : 0.52s CPU 0.54s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 735 calls) cegterg : 10.45s CPU 10.74s WALL ( 350 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.70s WALL ( 350 calls) addusdens : 0.35s CPU 0.35s WALL ( 10 calls) Called by *egterg: h_psi : 5.35s CPU 5.54s WALL ( 1429 calls) s_psi : 0.28s CPU 0.29s WALL ( 1429 calls) g_psi : 0.02s CPU 0.01s WALL ( 1044 calls) cdiaghg : 4.38s CPU 4.45s WALL ( 1394 calls) cegterg:over : 0.30s CPU 0.26s WALL ( 1044 calls) cegterg:upda : 0.16s CPU 0.19s WALL ( 1044 calls) cegterg:last : 0.06s CPU 0.09s WALL ( 350 calls) cdiaghg:chol : 0.19s CPU 0.23s WALL ( 1394 calls) cdiaghg:inve : 0.10s CPU 0.09s WALL ( 1394 calls) cdiaghg:para : 0.27s CPU 0.29s WALL ( 2788 calls) Called by h_psi: h_psi:vloc : 4.70s CPU 4.83s WALL ( 1429 calls) h_psi:vnl : 0.64s CPU 0.70s WALL ( 1429 calls) add_vuspsi : 0.36s CPU 0.39s WALL ( 1429 calls) General routines calbec : 0.40s CPU 0.42s WALL ( 1779 calls) fft : 0.07s CPU 0.07s WALL ( 325 calls) ffts : 0.00s CPU 0.01s WALL ( 84 calls) fftw : 5.12s CPU 5.28s WALL ( 156384 calls) interpolate : 0.01s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 2.86s CPU 3.03s WALL ( 156793 calls) PWSCF : 16.89s CPU 19.70s WALL This run was terminated on: 21:16:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=