Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 9:25 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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 24 7 2812 550 89 Max 73 25 8 2817 561 92 Sum 2617 885 261 101313 20005 3239 bravais-lattice index = 14 lattice parameter (alat) = 7.1507 a.u. unit-cell volume = 365.6368 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 55.0000 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)= 7.150723 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Rh 17.00 102.90550 Rh( 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 Dense grid: 101313 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 20005 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 152, 76) NL pseudopotentials 0.16 Mb ( 76, 136) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2817) G-vector shells 0.00 Mb ( 563) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.71 Mb ( 152, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.32 Mb ( 136, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 63.99761, renormalised to 64.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 51.4 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 5.3 secs total energy = -824.12834558 Ry Harris-Foulkes estimate = -825.19872346 Ry estimated scf accuracy < 1.25144216 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 3.4 total cpu time spent up to now is 8.2 secs total energy = -822.82284017 Ry Harris-Foulkes estimate = -831.03776756 Ry estimated scf accuracy < 46.18917548 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 3.6 total cpu time spent up to now is 11.1 secs total energy = -825.07185564 Ry Harris-Foulkes estimate = -825.07901061 Ry estimated scf accuracy < 0.02034997 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-05, avg # of iterations = 3.5 total cpu time spent up to now is 13.8 secs total energy = -825.07481076 Ry Harris-Foulkes estimate = -825.07630848 Ry estimated scf accuracy < 0.00534485 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-06, avg # of iterations = 2.2 total cpu time spent up to now is 15.9 secs total energy = -825.07508300 Ry Harris-Foulkes estimate = -825.07616888 Ry estimated scf accuracy < 0.00421721 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-06, avg # of iterations = 2.2 total cpu time spent up to now is 17.9 secs total energy = -825.07556046 Ry Harris-Foulkes estimate = -825.07558123 Ry estimated scf accuracy < 0.00012672 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 3.4 total cpu time spent up to now is 20.2 secs total energy = -825.07557759 Ry Harris-Foulkes estimate = -825.07558392 Ry estimated scf accuracy < 0.00001445 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-08, avg # of iterations = 2.5 total cpu time spent up to now is 22.4 secs total energy = -825.07557792 Ry Harris-Foulkes estimate = -825.07557978 Ry estimated scf accuracy < 0.00001162 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 1.1 total cpu time spent up to now is 24.1 secs total energy = -825.07557897 Ry Harris-Foulkes estimate = -825.07557910 Ry estimated scf accuracy < 0.00000112 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 1.6 total cpu time spent up to now is 25.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -57.1183 -57.1183 -56.9977 -56.9977 -56.9977 -56.9977 -43.2222 -43.2222 -27.7234 -27.7234 -27.7234 -27.7234 -27.4495 -27.4495 -23.9858 -23.9858 -23.8574 -23.8574 -23.8574 -23.8574 -23.6859 -23.6859 -23.4647 -23.4647 -23.4647 -23.4647 -17.5753 -17.5753 -16.7413 -16.7413 -16.7413 -16.7413 13.7990 13.7990 15.3620 15.3620 15.8456 15.8456 15.8456 15.8456 16.0749 16.0749 16.1157 16.1157 16.1157 16.1157 19.0823 19.0823 19.0823 19.0823 19.2799 19.2799 21.1317 21.1317 21.1317 21.1317 22.2630 22.2630 22.6665 22.6665 22.7964 22.7964 22.7964 22.7964 23.2548 23.2548 23.2548 23.2548 23.7206 23.7206 23.7206 23.7206 23.7509 23.7509 24.8570 24.8570 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 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 0.1429 ( 2505 PWs) bands (ev): -57.1131 -57.1131 -57.0029 -57.0029 -56.9976 -56.9976 -43.2223 -43.2223 -27.7229 -27.7229 -27.7110 -27.7110 -27.4612 -27.4612 -23.9691 -23.9691 -23.8521 -23.8521 -23.8464 -23.8464 -23.6898 -23.6898 -23.4894 -23.4894 -23.4737 -23.4737 -17.5777 -17.5777 -16.7454 -16.7454 -16.7427 -16.7427 14.0703 14.0703 15.5405 15.5405 15.9673 15.9673 16.0533 16.0533 16.2037 16.2037 16.2673 16.2673 16.2875 16.2875 18.9562 18.9562 19.1799 19.1799 19.3395 19.3395 20.9229 20.9229 21.1765 21.1765 21.8446 21.8446 21.8661 21.8661 22.0498 22.0498 22.7483 22.7483 23.0180 23.0180 23.0962 23.0962 23.1394 23.1394 23.2333 23.2333 23.7257 23.7257 23.9742 23.9742 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 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 0.2857 ( 2521 PWs) bands (ev): -57.0988 -57.0988 -57.0172 -57.0172 -56.9975 -56.9975 -43.2225 -43.2225 -27.7219 -27.7219 -27.6779 -27.6779 -27.4930 -27.4930 -23.9343 -23.9343 -23.8251 -23.8251 -23.8166 -23.8166 -23.7036 -23.7036 -23.5578 -23.5578 -23.4948 -23.4948 -17.5832 -17.5832 -16.7548 -16.7548 -16.7459 -16.7459 14.8207 14.8207 16.0042 16.0042 16.2575 16.2575 16.4919 16.4919 16.6272 16.6272 16.7640 16.7640 16.7920 16.7920 18.5408 18.5408 19.3727 19.3727 19.5119 19.5119 20.3854 20.3854 20.4683 20.4683 20.4953 20.4953 21.2327 21.2327 21.4741 21.4741 21.8650 21.8650 22.4246 22.4246 22.4950 22.4950 22.6607 22.6607 22.8005 22.8005 22.8625 22.8625 23.7205 23.7205 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 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 0.4286 ( 2533 PWs) bands (ev): -57.0818 -57.0818 -57.0342 -57.0342 -56.9974 -56.9974 -43.2226 -43.2226 -27.7212 -27.7212 -27.6385 -27.6385 -27.5314 -27.5314 -23.9148 -23.9148 -23.7776 -23.7776 -23.7547 -23.7547 -23.7288 -23.7288 -23.6528 -23.6528 -23.5125 -23.5125 -17.5877 -17.5877 -16.7623 -16.7623 -16.7485 -16.7485 15.7456 15.7456 16.4100 16.4100 16.5304 16.5304 16.8635 16.8635 17.2415 17.2415 17.5190 17.5190 17.5730 17.5730 18.0767 18.0767 18.8006 18.8006 18.8355 18.8355 19.7459 19.7459 20.1670 20.1670 20.2697 20.2697 20.3786 20.3786 20.6230 20.6230 21.4890 21.4890 21.7767 21.7767 21.8371 21.8371 22.1895 22.1895 22.6525 22.6525 22.7813 22.7813 23.7172 23.7172 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1429 ( 2530 PWs) bands (ev): -57.1081 -57.1081 -57.0052 -57.0052 -57.0004 -57.0004 -43.2223 -43.2223 -27.7165 -27.7165 -27.7058 -27.7058 -27.4726 -27.4726 -23.9544 -23.9544 -23.8513 -23.8513 -23.8346 -23.8346 -23.6903 -23.6903 -23.5153 -23.5153 -23.4792 -23.4792 -17.5798 -17.5798 -16.7485 -16.7485 -16.7445 -16.7445 14.3294 14.3294 15.7115 15.7115 16.1333 16.1333 16.1773 16.1773 16.3265 16.3265 16.4196 16.4196 16.4833 16.4833 18.8374 18.8374 19.2422 19.2422 19.4136 19.4136 20.8558 20.8558 21.0738 21.0738 21.1567 21.1567 21.3887 21.3887 21.9057 21.9057 22.2345 22.2345 22.4940 22.4940 22.9212 22.9212 22.9442 22.9442 23.1632 23.1632 23.4865 23.4865 25.2320 25.2320 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 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 0.1429 0.2857 ( 2521 PWs) bands (ev): -57.0942 -57.0942 -57.0178 -57.0178 -57.0013 -57.0013 -43.2225 -43.2225 -27.7136 -27.7136 -27.6770 -27.6770 -27.5036 -27.5036 -23.9232 -23.9232 -23.8359 -23.8359 -23.8068 -23.8068 -23.6918 -23.6918 -23.5765 -23.5765 -23.5004 -23.5004 -17.5841 -17.5841 -16.7557 -16.7557 -16.7476 -16.7476 15.0471 15.0471 16.1633 16.1633 16.4340 16.4340 16.6110 16.6110 16.6748 16.6748 16.8895 16.8895 17.0141 17.0141 18.4684 18.4684 19.3395 19.3395 19.5633 19.5633 19.9112 19.9112 20.2945 20.2945 20.4103 20.4103 20.9169 20.9169 21.3541 21.3541 21.5579 21.5579 22.2142 22.2142 22.4303 22.4303 22.6749 22.6749 22.7225 22.7225 23.4137 23.4137 23.7974 23.7974 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 0.9999 0.9999 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 0.1429 0.4286 ( 2529 PWs) bands (ev): -57.0776 -57.0776 -57.0342 -57.0342 -57.0014 -57.0014 -43.2226 -43.2226 -27.7129 -27.7129 -27.6396 -27.6396 -27.5412 -27.5412 -23.9061 -23.9061 -23.8077 -23.8077 -23.7580 -23.7580 -23.6998 -23.6998 -23.6492 -23.6492 -23.5219 -23.5219 -17.5876 -17.5876 -16.7616 -16.7616 -16.7502 -16.7502 15.9529 15.9529 16.5967 16.5967 16.6925 16.6925 16.9762 16.9762 17.3013 17.3013 17.5770 17.5770 17.6441 17.6441 18.0768 18.0768 18.5687 18.5687 18.8448 18.8448 19.4629 19.4629 19.7410 19.7410 20.2288 20.2288 20.5639 20.5639 20.8305 20.8305 21.1922 21.1922 21.6986 21.6986 22.1829 22.1829 22.3766 22.3766 22.5482 22.5482 22.8541 22.8541 23.4118 23.4118 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 0.3383 0.3383 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2857 ( 2510 PWs) bands (ev): -57.0818 -57.0818 -57.0221 -57.0221 -57.0091 -57.0091 -43.2225 -43.2225 -27.6963 -27.6963 -27.6685 -27.6685 -27.5324 -27.5324 -23.8980 -23.8980 -23.8463 -23.8463 -23.7906 -23.7906 -23.6628 -23.6628 -23.6246 -23.6246 -23.5185 -23.5185 -17.5859 -17.5859 -16.7579 -16.7579 -16.7512 -16.7512 15.6677 15.6677 16.5541 16.5541 16.8862 16.8862 16.9338 16.9338 16.9795 16.9795 17.2590 17.2590 17.4663 17.4663 18.2372 18.2372 18.8689 18.8689 19.2608 19.2608 19.7140 19.7140 19.8338 19.8338 20.1055 20.1055 20.2848 20.2848 20.9630 20.9630 21.6051 21.6051 21.7470 21.7470 22.3842 22.3842 22.4176 22.4176 22.5667 22.5667 22.8762 22.8762 25.1157 25.1157 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 0.9980 0.9980 0.0144 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.4286 ( 2527 PWs) bands (ev): -57.0664 -57.0664 -57.0342 -57.0342 -57.0123 -57.0123 -43.2225 -43.2225 -27.6899 -27.6899 -27.6418 -27.6418 -27.5680 -27.5680 -23.8833 -23.8833 -23.8453 -23.8453 -23.7570 -23.7570 -23.6903 -23.6903 -23.6268 -23.6268 -23.5432 -23.5432 -17.5875 -17.5875 -16.7602 -16.7602 -16.7539 -16.7539 16.4775 16.4775 17.0401 17.0401 17.1166 17.1166 17.2694 17.2694 17.4858 17.4858 17.7327 17.7327 17.8682 17.8682 18.0447 18.0447 18.1165 18.1165 18.8489 18.8489 19.0940 19.0940 19.4092 19.4092 20.2425 20.2425 20.3290 20.3290 20.4884 20.4884 21.0711 21.0711 21.3054 21.3054 22.1568 22.1568 22.2302 22.2302 22.7342 22.7342 22.9187 22.9187 23.8543 23.8543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.4286 ( 2524 PWs) bands (ev): -57.0513 -57.0513 -57.0355 -57.0355 -57.0258 -57.0258 -43.2224 -43.2224 -27.6604 -27.6604 -27.6407 -27.6407 -27.6033 -27.6033 -23.8676 -23.8676 -23.8596 -23.8596 -23.7503 -23.7503 -23.7084 -23.7084 -23.5996 -23.5996 -23.5629 -23.5629 -17.5875 -17.5875 -16.7594 -16.7594 -16.7565 -16.7565 16.9972 16.9972 17.3601 17.3601 17.3646 17.3646 17.5802 17.5802 17.7724 17.7724 17.9091 17.9091 17.9797 17.9797 18.0021 18.0021 18.2497 18.2497 18.6647 18.6647 19.0078 19.0078 19.3610 19.3610 19.8325 19.8325 20.0059 20.0059 20.4666 20.4666 20.5207 20.5207 20.8483 20.8483 21.9902 21.9902 22.0895 22.0895 22.1734 22.1734 23.8585 23.8585 24.8740 24.8743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1429 ( 2530 PWs) bands (ev): -57.1032 -57.1032 -57.0051 -57.0051 -57.0051 -57.0051 -43.2224 -43.2224 -27.7063 -27.7063 -27.7053 -27.7053 -27.4837 -27.4837 -23.9425 -23.9425 -23.8530 -23.8530 -23.8225 -23.8225 -23.6878 -23.6878 -23.5408 -23.5408 -23.4820 -23.4820 -17.5813 -17.5813 -16.7512 -16.7512 -16.7455 -16.7455 14.5687 14.5687 15.8633 15.8633 16.2529 16.2529 16.2919 16.2919 16.4611 16.4611 16.6275 16.6275 16.6529 16.6529 18.7376 18.7376 19.2874 19.2874 19.4760 19.4760 20.7911 20.7911 20.7949 20.7949 20.9264 20.9264 20.9771 20.9771 21.4474 21.4474 21.8112 21.8112 22.5210 22.5210 22.6153 22.6153 22.6759 22.6759 23.3223 23.3223 23.4206 23.4206 26.0046 26.0048 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 0.0001 0.0001 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 = 0.1429 0.1429 0.2857 ( 2523 PWs) bands (ev): -57.0900 -57.0900 -57.0182 -57.0182 -57.0050 -57.0050 -43.2225 -43.2225 -27.7058 -27.7058 -27.6766 -27.6766 -27.5138 -27.5138 -23.9177 -23.9177 -23.8463 -23.8463 -23.7951 -23.7951 -23.6806 -23.6806 -23.5969 -23.5969 -23.5001 -23.5001 -17.5845 -17.5845 -16.7568 -16.7568 -16.7483 -16.7483 15.2270 15.2270 16.2644 16.2644 16.5280 16.5280 16.6981 16.6981 16.8052 16.8052 17.0576 17.0576 17.2154 17.2154 18.4453 18.4453 19.3346 19.3346 19.5291 19.5291 19.7114 19.7114 19.9307 19.9307 20.4193 20.4193 20.9722 20.9722 21.0057 21.0057 21.1655 21.1655 22.1573 22.1573 22.2959 22.2959 22.4979 22.4979 23.1239 23.1239 23.3304 23.3304 24.2390 24.2390 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 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 = 0.1429 0.1429 0.4286 ( 2524 PWs) bands (ev): -57.0739 -57.0739 -57.0341 -57.0341 -57.0049 -57.0049 -43.2225 -43.2225 -27.7059 -27.7059 -27.6408 -27.6408 -27.5504 -27.5504 -23.9042 -23.9042 -23.8288 -23.8288 -23.7522 -23.7522 -23.6933 -23.6933 -23.6411 -23.6411 -23.5238 -23.5238 -17.5871 -17.5871 -16.7610 -16.7610 -16.7509 -16.7509 16.0480 16.0480 16.6274 16.6274 16.8312 16.8312 17.2299 17.2299 17.3564 17.3564 17.3758 17.3758 17.8403 17.8403 18.1916 18.1916 18.5223 18.5223 18.7397 18.7397 19.3751 19.3751 19.7612 19.7612 20.0225 20.0225 20.5076 20.5076 20.7017 20.7017 21.0592 21.0592 22.0610 22.0610 22.0741 22.0741 22.5093 22.5093 22.6937 22.6937 22.8193 22.8193 23.2751 23.2751 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 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 = 0.1429 0.2857 0.2857 ( 2528 PWs) bands (ev): -57.0784 -57.0784 -57.0220 -57.0220 -57.0126 -57.0126 -43.2224 -43.2224 -27.6900 -27.6900 -27.6695 -27.6695 -27.5414 -27.5414 -23.9065 -23.9065 -23.8570 -23.8570 -23.7754 -23.7754 -23.6559 -23.6559 -23.6368 -23.6368 -23.5096 -23.5096 -17.5854 -17.5854 -16.7586 -16.7586 -16.7504 -16.7504 15.7054 15.7054 16.5132 16.5132 16.8146 16.8146 16.8795 16.8795 17.2061 17.2061 17.5214 17.5214 17.6525 17.6525 18.4143 18.4143 18.9002 18.9002 19.1525 19.1525 19.5011 19.5011 19.7129 19.7129 20.2595 20.2595 20.4175 20.4175 20.4666 20.4666 21.1494 21.1494 21.9567 21.9567 22.2649 22.2649 22.3228 22.3228 22.9833 22.9833 23.1562 23.1562 25.3037 25.3038 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 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 = 0.1429 0.2857 0.4286 ( 2516 PWs) bands (ev): -57.0638 -57.0638 -57.0342 -57.0342 -57.0148 -57.0148 -43.2224 -43.2224 -27.6858 -27.6858 -27.6433 -27.6433 -27.5756 -27.5756 -23.9012 -23.9012 -23.8574 -23.8574 -23.7467 -23.7467 -23.6980 -23.6980 -23.6111 -23.6111 -23.5302 -23.5302 -17.5860 -17.5860 -16.7595 -16.7595 -16.7526 -16.7526 16.2899 16.2899 16.7071 16.7071 16.9899 16.9899 17.3294 17.3294 17.4565 17.4565 17.8933 17.8933 17.9660 17.9660 18.4362 18.4362 18.5859 18.5859 18.6869 18.6869 19.2403 19.2403 19.7204 19.7204 19.9007 19.9007 20.0423 20.0423 20.3471 20.3471 20.9657 20.9657 21.7171 21.7171 22.1921 22.1921 22.5820 22.5820 22.8007 22.8007 22.9551 22.9551 23.7691 23.7691 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 0.1163 0.1163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.4286 ( 2511 PWs) bands (ev): -57.0499 -57.0499 -57.0355 -57.0355 -57.0270 -57.0270 -43.2223 -43.2223 -27.6599 -27.6599 -27.6425 -27.6425 -27.6084 -27.6084 -23.9031 -23.9031 -23.8691 -23.8691 -23.7389 -23.7389 -23.7136 -23.7136 -23.5788 -23.5788 -23.5423 -23.5423 -17.5851 -17.5851 -16.7579 -16.7579 -16.7545 -16.7545 16.5853 16.5853 16.7272 16.7272 16.9156 16.9156 17.1435 17.1435 17.9439 17.9439 18.0186 18.0186 18.4896 18.4896 18.6131 18.6131 18.7995 18.7995 18.9051 18.9051 19.3625 19.3625 19.4898 19.4898 19.6359 19.6359 19.7534 19.7534 20.3549 20.3549 20.4436 20.4436 21.3214 21.3214 22.1088 22.1088 22.3673 22.3673 22.5614 22.5614 23.7032 23.7032 24.7402 24.7402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2857 ( 2503 PWs) bands (ev): -57.0688 -57.0688 -57.0219 -57.0219 -57.0219 -57.0219 -43.2222 -43.2222 -27.6730 -27.6730 -27.6707 -27.6707 -27.5657 -27.5657 -23.9225 -23.9225 -23.8717 -23.8717 -23.7543 -23.7543 -23.6797 -23.6797 -23.6112 -23.6112 -23.5023 -23.5023 -17.5838 -17.5838 -16.7585 -16.7585 -16.7498 -16.7498 15.8467 15.8467 16.4252 16.4252 16.8020 16.8020 16.8582 16.8582 17.5957 17.5957 17.9349 17.9349 18.0188 18.0188 18.8745 18.8745 18.9717 18.9717 18.9933 18.9933 19.3785 19.3785 19.5902 19.5902 19.7697 19.7697 20.3561 20.3561 20.4261 20.4261 20.6793 20.6793 22.0928 22.0928 22.1550 22.1550 22.4286 22.4286 23.1905 23.1905 23.2981 23.2981 25.7976 25.7979 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 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 = 0.2857 0.2857 0.4286 ( 2519 PWs) bands (ev): -57.0564 -57.0564 -57.0342 -57.0342 -57.0218 -57.0218 -43.2221 -43.2221 -27.6737 -27.6737 -27.6466 -27.6466 -27.5958 -27.5958 -23.9327 -23.9327 -23.8817 -23.8817 -23.7353 -23.7353 -23.7092 -23.7092 -23.5728 -23.5728 -23.5105 -23.5105 -17.5826 -17.5826 -16.7572 -16.7572 -16.7508 -16.7508 16.1056 16.1056 16.3372 16.3372 16.6392 16.6392 16.9083 16.9083 17.8222 17.8222 18.1133 18.1133 18.3816 18.3816 18.9899 18.9899 19.1529 19.1529 19.1660 19.1660 19.4036 19.4036 19.5138 19.5138 19.6401 19.6401 20.0656 20.0656 20.2300 20.2300 20.8071 20.8071 22.1926 22.1926 22.4201 22.4201 22.6169 22.6169 23.0343 23.0343 23.1507 23.1507 23.8016 23.8016 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 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 = 0.2857 0.4286 0.4286 ( 2485 PWs) bands (ev): -57.0462 -57.0462 -57.0353 -57.0353 -57.0303 -57.0303 -43.2219 -43.2219 -27.6572 -27.6572 -27.6466 -27.6466 -27.6213 -27.6213 -23.9528 -23.9528 -23.9001 -23.9001 -23.7277 -23.7277 -23.7178 -23.7178 -23.5354 -23.5354 -23.5062 -23.5062 -17.5797 -17.5797 -16.7539 -16.7539 -16.7505 -16.7505 16.0693 16.0693 16.1850 16.1850 16.3939 16.3939 16.5285 16.5285 18.2062 18.2062 18.2440 18.2440 18.6657 18.6657 18.9431 18.9431 19.2016 19.2016 19.3250 19.3250 19.4194 19.4194 19.8267 19.8267 20.0575 20.0575 20.2388 20.2388 20.4982 20.4982 20.8686 20.8686 22.0064 22.0064 22.5080 22.5080 22.8432 22.8432 23.0545 23.0545 23.2736 23.2736 24.3188 24.3188 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 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 = 0.4286 0.4286 0.4286 ( 2497 PWs) bands (ev): -57.0412 -57.0412 -57.0352 -57.0352 -57.0352 -57.0352 -43.2215 -43.2215 -27.6512 -27.6512 -27.6490 -27.6490 -27.6365 -27.6365 -23.9838 -23.9838 -23.9226 -23.9226 -23.7230 -23.7230 -23.7197 -23.7197 -23.4996 -23.4996 -23.4868 -23.4868 -17.5756 -17.5756 -16.7501 -16.7501 -16.7484 -16.7484 15.7702 15.7702 15.9784 15.9784 16.1007 16.1007 16.1201 16.1201 18.3371 18.3371 18.3976 18.3976 18.6681 18.6681 18.9275 18.9275 19.1665 19.1665 19.2567 19.2567 19.6309 19.6309 19.6441 19.6441 21.0909 21.0909 21.1158 21.1158 21.5487 21.5487 21.7441 21.7441 22.3433 22.3433 22.7045 22.7045 22.7748 22.7748 23.1465 23.1465 23.2556 23.2556 23.8721 23.8721 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 0.0177 0.0177 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 21.6895 ev ! total energy = -825.07557905 Ry Harris-Foulkes estimate = -825.07557905 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -197.75881185 Ry hartree contribution = 142.44653453 Ry xc contribution = -109.41645009 Ry ewald contribution = -660.34665044 Ry smearing contrib. (-TS) = -0.00020120 Ry convergence has been achieved in 10 iterations Writing output data file VRh3.save init_run : 0.96s CPU 1.03s WALL ( 1 calls) electrons : 22.40s CPU 22.86s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.56s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 17.85s CPU 18.24s WALL ( 10 calls) sum_band : 3.56s CPU 3.61s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 0.96s CPU 0.99s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 420 calls) cegterg : 17.24s CPU 17.56s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.88s WALL ( 200 calls) addusdens : 0.67s CPU 0.68s WALL ( 10 calls) Called by *egterg: h_psi : 9.00s CPU 9.20s WALL ( 744 calls) s_psi : 1.04s CPU 1.03s WALL ( 744 calls) g_psi : 0.01s CPU 0.02s WALL ( 524 calls) cdiaghg : 6.09s CPU 6.16s WALL ( 724 calls) cegterg:over : 0.54s CPU 0.59s WALL ( 524 calls) cegterg:upda : 0.42s CPU 0.38s WALL ( 524 calls) cegterg:last : 0.16s CPU 0.18s WALL ( 200 calls) cdiaghg:chol : 0.37s CPU 0.36s WALL ( 724 calls) cdiaghg:inve : 0.25s CPU 0.22s WALL ( 724 calls) cdiaghg:para : 0.39s CPU 0.41s WALL ( 1448 calls) Called by h_psi: h_psi:vloc : 7.15s CPU 7.31s WALL ( 744 calls) h_psi:vnl : 1.84s CPU 1.87s WALL ( 744 calls) add_vuspsi : 1.00s CPU 1.03s WALL ( 744 calls) General routines calbec : 1.10s CPU 1.11s WALL ( 944 calls) fft : 0.09s CPU 0.10s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 7.74s CPU 7.85s WALL ( 183280 calls) interpolate : 0.05s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 4.01s CPU 4.01s WALL ( 183689 calls) PWSCF : 26.04s CPU 27.51s WALL This run was terminated on: 21: 9:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=