Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:26 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 26 7 1271 592 93 Max 44 27 8 1274 609 96 Sum 1549 941 277 45769 21559 3407 bravais-lattice index = 14 lattice parameter (alat) = 7.3038 a.u. unit-cell volume = 389.6234 (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 = 364.0000 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)= 7.303791 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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 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 atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Rh 17.00 102.90550 Rh( 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: 45769 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 21559 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 148, 76) NL pseudopotentials 0.15 Mb ( 74, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1273) G-vector shells 0.00 Mb ( 310) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.69 Mb ( 148, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.32 Mb ( 136, 2, 76) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 63.99720, renormalised to 64.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 32.8 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.34E-04, avg # of iterations = 1.4 total cpu time spent up to now is 6.6 secs total energy = -797.33717596 Ry Harris-Foulkes estimate = -797.72535375 Ry estimated scf accuracy < 0.47248724 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-04, avg # of iterations = 3.0 total cpu time spent up to now is 9.4 secs total energy = -796.43179538 Ry Harris-Foulkes estimate = -798.73605649 Ry estimated scf accuracy < 11.15910909 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-04, avg # of iterations = 3.0 total cpu time spent up to now is 11.9 secs total energy = -797.63266672 Ry Harris-Foulkes estimate = -797.64828502 Ry estimated scf accuracy < 0.08579749 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 1.1 total cpu time spent up to now is 13.6 secs total energy = -797.63550649 Ry Harris-Foulkes estimate = -797.63795944 Ry estimated scf accuracy < 0.00885254 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 2.9 total cpu time spent up to now is 15.8 secs total energy = -797.63689413 Ry Harris-Foulkes estimate = -797.63690236 Ry estimated scf accuracy < 0.00007781 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 2.6 total cpu time spent up to now is 18.1 secs total energy = -797.63689480 Ry Harris-Foulkes estimate = -797.63691325 Ry estimated scf accuracy < 0.00007453 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 1.6 total cpu time spent up to now is 19.9 secs total energy = -797.63689993 Ry Harris-Foulkes estimate = -797.63690080 Ry estimated scf accuracy < 0.00000277 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-09, avg # of iterations = 2.7 total cpu time spent up to now is 22.1 secs total energy = -797.63690053 Ry Harris-Foulkes estimate = -797.63690054 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-11, avg # of iterations = 2.8 total cpu time spent up to now is 24.4 secs total energy = -797.63690053 Ry Harris-Foulkes estimate = -797.63690054 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-11, avg # of iterations = 2.1 total cpu time spent up to now is 26.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -56.5717 -56.5717 -56.4796 -56.4796 -56.4796 -56.4796 -33.2974 -33.2974 -27.1788 -27.1788 -27.1788 -27.1788 -26.9596 -26.9596 -23.3910 -23.3910 -23.3211 -23.3211 -23.3211 -23.3211 -23.1897 -23.1897 -22.9760 -22.9760 -22.9760 -22.9760 -10.8080 -10.8080 -8.6957 -8.6957 -8.6957 -8.6957 14.4894 14.4894 15.9388 15.9388 15.9388 15.9388 16.2900 16.2900 16.4795 16.4795 16.5202 16.5202 16.5202 16.5202 19.3759 19.3759 19.3759 19.3759 19.6024 19.6024 21.4887 21.4887 21.4887 21.4887 22.4699 22.4699 22.8890 22.8890 23.0377 23.0377 23.0377 23.0377 24.7415 24.7415 24.7415 24.7415 25.5809 25.5810 25.8046 25.8046 25.8046 25.8046 25.8872 25.8873 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 ( 2689 PWs) bands (ev): -56.5677 -56.5677 -56.4834 -56.4834 -56.4793 -56.4793 -33.2975 -33.2975 -27.1785 -27.1785 -27.1688 -27.1688 -26.9687 -26.9687 -23.3776 -23.3776 -23.3156 -23.3156 -23.3123 -23.3123 -23.1929 -23.1929 -22.9960 -22.9960 -22.9831 -22.9831 -10.8138 -10.8138 -8.7079 -8.7079 -8.6987 -8.6987 14.7673 14.7673 16.1199 16.1199 16.1429 16.1429 16.4567 16.4567 16.6167 16.6167 16.6884 16.6884 16.7092 16.7092 19.2438 19.2438 19.4992 19.4992 19.6827 19.6827 21.2929 21.2929 21.5242 21.5242 22.1963 22.1963 22.2311 22.2311 22.2919 22.2919 22.9947 22.9947 24.0226 24.0226 24.5001 24.5001 24.5119 24.5119 24.5922 24.5922 25.1137 25.1137 25.8065 25.8065 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 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2857 ( 2701 PWs) bands (ev): -56.5567 -56.5567 -56.4944 -56.4944 -56.4793 -56.4793 -33.2989 -33.2989 -27.1780 -27.1780 -27.1421 -27.1421 -26.9932 -26.9932 -23.3556 -23.3556 -23.2887 -23.2887 -23.2848 -23.2848 -23.2038 -23.2038 -23.0515 -23.0515 -22.9996 -22.9996 -10.8272 -10.8272 -8.7354 -8.7354 -8.7058 -8.7058 15.5332 15.5332 16.5595 16.5595 16.6862 16.6862 16.8969 16.8969 16.9551 16.9551 17.2375 17.2375 17.2618 17.2618 18.7864 18.7864 19.8011 19.8011 19.9767 19.9767 20.8020 20.8020 20.8536 20.8536 20.8802 20.8802 21.5102 21.5102 21.7791 21.7791 22.3309 22.3309 22.9992 22.9992 23.4444 23.4444 23.5370 23.5370 24.1167 24.1167 24.2973 24.2973 25.7581 25.7581 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 ( 2686 PWs) bands (ev): -56.5436 -56.5436 -56.5073 -56.5073 -56.4793 -56.4793 -33.2997 -33.2997 -27.1776 -27.1776 -27.1110 -27.1110 -27.0226 -27.0226 -23.3479 -23.3479 -23.2580 -23.2580 -23.2235 -23.2235 -23.2156 -23.2156 -23.1304 -23.1304 -23.0135 -23.0135 -10.8379 -10.8379 -8.7571 -8.7571 -8.7115 -8.7115 16.4919 16.4919 16.9008 16.9008 17.2773 17.2773 17.3433 17.3433 17.4471 17.4471 18.0995 18.0995 18.1385 18.1385 18.2012 18.2012 19.2972 19.2972 19.3129 19.3129 20.1737 20.1737 20.5636 20.5636 20.6316 20.6316 20.8656 20.8656 20.8865 20.8865 21.8016 21.8016 22.5940 22.5940 22.6834 22.6834 22.9999 22.9999 23.5859 23.5859 23.8154 23.8154 25.7240 25.7240 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 = 0.0000 0.1429 0.1429 ( 2682 PWs) bands (ev): -56.5638 -56.5638 -56.4851 -56.4851 -56.4814 -56.4814 -33.2978 -33.2978 -27.1734 -27.1734 -27.1645 -27.1645 -26.9775 -26.9775 -23.3658 -23.3658 -23.3158 -23.3158 -23.3014 -23.3014 -23.1929 -23.1929 -23.0164 -23.0164 -22.9878 -22.9878 -10.8188 -10.8188 -8.7155 -8.7155 -8.7045 -8.7045 15.0307 15.0307 16.3015 16.3015 16.3198 16.3198 16.5971 16.5971 16.7879 16.7879 16.8181 16.8181 16.9215 16.9215 19.1702 19.1702 19.5578 19.5578 19.7588 19.7588 21.2291 21.2291 21.4301 21.4301 21.5360 21.5360 21.8083 21.8083 22.1548 22.1548 22.7457 22.7457 23.1992 23.1992 24.1832 24.1832 24.2289 24.2289 24.4869 24.4869 25.3159 25.3159 25.9947 25.9947 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 0.0024 0.0024 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 ( 2693 PWs) bands (ev): -56.5533 -56.5533 -56.4948 -56.4948 -56.4822 -56.4822 -33.2989 -33.2989 -27.1713 -27.1713 -27.1412 -27.1412 -27.0016 -27.0016 -23.3462 -23.3462 -23.3019 -23.3019 -23.2747 -23.2747 -23.1923 -23.1923 -23.0663 -23.0663 -23.0044 -23.0044 -10.8301 -10.8301 -8.7378 -8.7378 -8.7121 -8.7121 15.7580 15.7580 16.7474 16.7474 16.8128 16.8128 17.0160 17.0160 17.1146 17.1146 17.3355 17.3355 17.4871 17.4871 18.7952 18.7952 19.7651 19.7651 19.9845 19.9845 20.3425 20.3425 20.6828 20.6828 20.8134 20.8134 21.2876 21.2876 21.6448 21.6448 22.0615 22.0615 22.5643 22.5643 23.4576 23.4576 23.7222 23.7222 23.9602 23.9602 25.0489 25.0489 25.1598 25.1598 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 0.6933 0.6933 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 ( 2689 PWs) bands (ev): -56.5405 -56.5405 -56.5073 -56.5073 -56.4823 -56.4823 -33.2995 -33.2995 -27.1709 -27.1709 -27.1115 -27.1115 -27.0306 -27.0306 -23.3405 -23.3405 -23.2822 -23.2822 -23.2293 -23.2293 -23.1852 -23.1852 -23.1323 -23.1323 -23.0207 -23.0207 -10.8392 -10.8392 -8.7563 -8.7563 -8.7173 -8.7173 16.6864 16.6864 17.1172 17.1172 17.4012 17.4012 17.4954 17.4954 17.5673 17.5673 18.1571 18.1571 18.1891 18.1891 18.2835 18.2835 19.0698 19.0698 19.2914 19.2914 19.8769 19.8769 20.1129 20.1129 20.5742 20.5742 20.8788 20.8788 21.1820 21.1820 21.5451 21.5451 22.2668 22.2668 23.1057 23.1057 23.1616 23.1616 23.6358 23.6358 24.0142 24.0142 25.1543 25.1543 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 = 0.0000 0.2857 0.2857 ( 2692 PWs) bands (ev): -56.5438 -56.5438 -56.4981 -56.4981 -56.4882 -56.4882 -33.2990 -33.2990 -27.1576 -27.1576 -27.1338 -27.1338 -27.0243 -27.0243 -23.3257 -23.3257 -23.3140 -23.3140 -23.2613 -23.2613 -23.1657 -23.1657 -23.1043 -23.1043 -23.0189 -23.0189 -10.8367 -10.8367 -8.7459 -8.7459 -8.7235 -8.7235 16.3751 16.3751 17.0803 17.0803 17.3206 17.3206 17.4458 17.4458 17.5379 17.5379 17.6160 17.6160 18.0096 18.0096 18.7015 18.7015 19.4105 19.4105 19.6936 19.6936 20.0829 20.0829 20.1273 20.1273 20.3426 20.3426 20.7087 20.7087 21.2709 21.2709 21.9967 21.9967 22.0561 22.0561 23.4067 23.4067 23.6541 23.6541 23.7465 23.7465 24.2202 24.2202 25.7243 25.7243 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 0.9962 0.9962 0.7701 0.7701 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 ( 2674 PWs) bands (ev): -56.5319 -56.5319 -56.5074 -56.5074 -56.4906 -56.4906 -33.2988 -33.2988 -27.1522 -27.1522 -27.1123 -27.1123 -27.0524 -27.0524 -23.3252 -23.3252 -23.3070 -23.3070 -23.2342 -23.2342 -23.1578 -23.1578 -23.1323 -23.1323 -23.0366 -23.0366 -10.8420 -10.8420 -8.7555 -8.7555 -8.7292 -8.7292 17.1874 17.1874 17.6081 17.6081 17.7079 17.7079 17.8771 17.8771 17.9844 17.9844 18.2972 18.2972 18.4069 18.4069 18.4818 18.4818 18.6164 18.6164 19.2021 19.2021 19.3579 19.3579 19.6127 19.6127 20.5671 20.5671 20.7106 20.7106 20.8256 20.8256 21.4309 21.4309 21.6764 21.6764 23.1828 23.1828 23.4322 23.4322 23.8535 23.8535 24.0562 24.0562 24.8165 24.8165 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 ( 2682 PWs) bands (ev): -56.5204 -56.5204 -56.5084 -56.5084 -56.5010 -56.5010 -33.2985 -33.2985 -27.1283 -27.1283 -27.1106 -27.1106 -27.0813 -27.0813 -23.3326 -23.3326 -23.2952 -23.2952 -23.2372 -23.2372 -23.1662 -23.1662 -23.1142 -23.1142 -23.0501 -23.0501 -10.8443 -10.8443 -8.7573 -8.7573 -8.7363 -8.7363 17.7137 17.7137 17.9374 17.9374 18.0837 18.0837 18.2085 18.2085 18.3384 18.3384 18.4863 18.4863 18.5549 18.5549 18.5650 18.5650 18.7105 18.7105 18.9507 18.9507 19.0507 19.0507 19.5586 19.5586 20.2984 20.2984 20.3823 20.3823 20.7380 20.7380 20.8193 20.8193 21.2231 21.2231 23.1455 23.1455 23.2154 23.2154 23.2912 23.2912 24.6317 24.6317 25.1924 25.1924 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 ( 2683 PWs) bands (ev): -56.5601 -56.5601 -56.4851 -56.4851 -56.4851 -56.4851 -33.2981 -33.2981 -27.1651 -27.1651 -27.1642 -27.1642 -26.9861 -26.9861 -23.3575 -23.3575 -23.3162 -23.3162 -23.2916 -23.2916 -23.1902 -23.1902 -23.0364 -23.0364 -22.9903 -22.9903 -10.8229 -10.8229 -8.7221 -8.7221 -8.7092 -8.7092 15.2704 15.2704 16.4456 16.4456 16.4764 16.4764 16.6951 16.6951 17.0124 17.0124 17.0239 17.0239 17.0593 17.0593 19.1349 19.1349 19.5943 19.5943 19.8152 19.8152 21.1797 21.1797 21.2119 21.2119 21.3203 21.3203 21.3583 21.3583 21.7233 21.7233 22.6573 22.6573 22.7901 22.7901 23.9451 23.9451 23.9477 23.9477 24.5958 24.5958 24.7258 24.7258 27.1387 27.1387 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 = 0.1429 0.1429 0.2857 ( 2687 PWs) bands (ev): -56.5500 -56.5500 -56.4951 -56.4951 -56.4850 -56.4850 -33.2987 -33.2987 -27.1649 -27.1649 -27.1409 -27.1409 -27.0096 -27.0096 -23.3449 -23.3449 -23.3076 -23.3076 -23.2663 -23.2663 -23.1820 -23.1820 -23.0817 -23.0817 -23.0048 -23.0048 -10.8321 -10.8321 -8.7400 -8.7400 -8.7165 -8.7165 15.9275 15.9275 16.8431 16.8431 16.9086 16.9086 17.0343 17.0343 17.3737 17.3737 17.5780 17.5780 17.5980 17.5980 18.8685 18.8685 19.7333 19.7333 19.9518 19.9518 20.1997 20.1997 20.2797 20.2797 20.8170 20.8170 21.2998 21.2998 21.3426 21.3426 21.6815 21.6815 22.5875 22.5875 23.3729 23.3729 23.4493 23.4493 24.2528 24.2528 24.6944 24.6944 25.6853 25.6853 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 ( 2690 PWs) bands (ev): -56.5377 -56.5377 -56.5073 -56.5073 -56.4850 -56.4850 -33.2991 -33.2991 -27.1652 -27.1652 -27.1121 -27.1121 -27.0381 -27.0381 -23.3420 -23.3420 -23.2946 -23.2946 -23.2260 -23.2260 -23.1767 -23.1767 -23.1293 -23.1293 -23.0225 -23.0225 -10.8396 -10.8396 -8.7553 -8.7553 -8.7213 -8.7213 16.7510 16.7510 17.1330 17.1330 17.5386 17.5386 17.5610 17.5610 17.8488 17.8488 18.0770 18.0770 18.1872 18.1872 18.4738 18.4738 19.1183 19.1183 19.2636 19.2636 19.7650 19.7650 20.0230 20.0230 20.3571 20.3571 20.8212 20.8212 21.0505 21.0505 21.4201 21.4201 22.4147 22.4147 23.0559 23.0559 23.3838 23.3838 23.8210 23.8210 24.0365 24.0365 24.8779 24.8779 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 ( 2679 PWs) bands (ev): -56.5411 -56.5411 -56.4980 -56.4980 -56.4908 -56.4908 -33.2983 -33.2983 -27.1522 -27.1522 -27.1347 -27.1347 -27.0314 -27.0314 -23.3468 -23.3468 -23.3080 -23.3080 -23.2504 -23.2504 -23.1601 -23.1601 -23.1121 -23.1121 -23.0131 -23.0131 -10.8367 -10.8367 -8.7465 -8.7465 -8.7247 -8.7247 16.3762 16.3762 17.1160 17.1160 17.1964 17.1964 17.2421 17.2421 17.9162 17.9162 17.9464 17.9464 18.0780 18.0780 18.9551 18.9551 19.4596 19.4596 19.6571 19.6571 19.8159 19.8159 20.0363 20.0363 20.5315 20.5315 20.7808 20.7808 20.8555 20.8555 21.5626 21.5626 22.3950 22.3950 23.2177 23.2177 23.2827 23.2827 24.0921 24.0921 24.4358 24.4358 26.2090 26.2090 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 ( 2682 PWs) bands (ev): -56.5299 -56.5299 -56.5073 -56.5073 -56.4925 -56.4925 -33.2981 -33.2981 -27.1488 -27.1488 -27.1134 -27.1134 -27.0585 -27.0585 -23.3514 -23.3514 -23.3036 -23.3036 -23.2259 -23.2259 -23.1737 -23.1737 -23.1102 -23.1102 -23.0286 -23.0286 -10.8404 -10.8404 -8.7533 -8.7533 -8.7297 -8.7297 16.9181 16.9181 17.2653 17.2653 17.5742 17.5742 17.7010 17.7010 18.1568 18.1568 18.2842 18.2842 18.4803 18.4803 18.9516 18.9516 19.1478 19.1478 19.2773 19.2773 19.5578 19.5578 19.8801 19.8801 20.2164 20.2164 20.4147 20.4147 20.6964 20.6964 21.3160 21.3160 22.0873 22.0873 23.2011 23.2011 23.6378 23.6378 23.7787 23.7787 24.2435 24.2435 24.9090 24.9090 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 0.2528 0.2528 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 ( 2677 PWs) bands (ev): -56.5193 -56.5193 -56.5083 -56.5083 -56.5019 -56.5019 -33.2973 -33.2973 -27.1277 -27.1277 -27.1121 -27.1121 -27.0852 -27.0852 -23.3622 -23.3622 -23.3021 -23.3021 -23.2244 -23.2244 -23.1832 -23.1832 -23.0850 -23.0850 -23.0382 -23.0382 -10.8411 -10.8411 -8.7530 -8.7530 -8.7352 -8.7352 17.1460 17.1460 17.4105 17.4105 17.4611 17.4611 17.5414 17.5414 18.5119 18.5119 18.5388 18.5388 18.9558 18.9558 19.2043 19.2043 19.3011 19.3011 19.4264 19.4264 19.7318 19.7318 19.8476 19.8476 19.9481 19.9481 20.1408 20.1408 20.6066 20.6066 20.7351 20.7351 21.6701 21.6701 23.1879 23.1879 23.4580 23.4580 23.8727 23.8727 24.5012 24.5012 25.1415 25.1415 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 ( 2683 PWs) bands (ev): -56.5338 -56.5338 -56.4980 -56.4980 -56.4980 -56.4980 -33.2973 -33.2973 -27.1383 -27.1383 -27.1355 -27.1355 -27.0506 -27.0506 -23.3714 -23.3714 -23.3101 -23.3101 -23.2333 -23.2333 -23.1658 -23.1658 -23.1028 -23.1028 -23.0090 -23.0090 -10.8368 -10.8368 -8.7476 -8.7476 -8.7280 -8.7280 16.4436 16.4436 17.0957 17.0957 17.1646 17.1646 17.1919 17.1919 18.3147 18.3147 18.3587 18.3587 18.4056 18.4056 19.4838 19.4838 19.5882 19.5882 19.5951 19.5951 19.6651 19.6651 19.9150 19.9150 20.1797 20.1797 20.7109 20.7109 20.7712 20.7712 21.0097 21.0097 22.6539 22.6539 23.0457 23.0457 23.1144 23.1144 24.3298 24.3298 24.4809 24.4809 27.1319 27.1319 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 ( 2686 PWs) bands (ev): -56.5243 -56.5243 -56.5073 -56.5073 -56.4979 -56.4979 -33.2964 -33.2964 -27.1387 -27.1387 -27.1159 -27.1159 -27.0747 -27.0747 -23.3854 -23.3854 -23.3142 -23.3142 -23.2161 -23.2161 -23.1878 -23.1878 -23.0743 -23.0743 -23.0160 -23.0160 -10.8369 -10.8369 -8.7481 -8.7481 -8.7311 -8.7311 16.6363 16.6363 16.9290 16.9290 17.1841 17.1841 17.2425 17.2425 18.4235 18.4235 18.4703 18.4703 18.9214 18.9214 19.4932 19.4932 19.6711 19.6711 19.7327 19.7327 19.8804 19.8804 19.9636 19.9636 19.9910 19.9910 20.3852 20.3852 20.4855 20.4855 21.2035 21.2035 22.4591 22.4591 23.4039 23.4039 23.5228 23.5228 24.1458 24.1458 24.2997 24.2997 25.2534 25.2534 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 ( 2688 PWs) bands (ev): -56.5166 -56.5166 -56.5083 -56.5083 -56.5045 -56.5045 -33.2951 -33.2951 -27.1252 -27.1252 -27.1156 -27.1156 -27.0952 -27.0952 -23.4057 -23.4057 -23.3258 -23.3258 -23.2100 -23.2100 -23.1959 -23.1959 -23.0426 -23.0426 -23.0143 -23.0143 -10.8341 -10.8341 -8.7433 -8.7433 -8.7328 -8.7328 16.5838 16.5838 16.7667 16.7667 16.8193 16.8193 16.9555 16.9555 18.7027 18.7027 18.7366 18.7366 19.1282 19.1282 19.3929 19.3929 19.5409 19.5409 19.7374 19.7374 19.8503 19.8503 20.1312 20.1312 20.5872 20.5872 20.7062 20.7062 20.8900 20.8900 21.4495 21.4495 22.2992 22.2992 23.5267 23.5267 23.8427 23.8427 24.2294 24.2294 24.3901 24.3901 25.1585 25.1585 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 ( 2665 PWs) bands (ev): -56.5127 -56.5127 -56.5081 -56.5081 -56.5081 -56.5081 -33.2928 -33.2928 -27.1207 -27.1207 -27.1174 -27.1174 -27.1067 -27.1067 -23.4325 -23.4325 -23.3442 -23.3442 -23.2041 -23.2041 -23.2001 -23.2001 -23.0121 -23.0121 -23.0005 -23.0005 -10.8284 -10.8284 -8.7351 -8.7351 -8.7312 -8.7312 16.3341 16.3341 16.4158 16.4158 16.4428 16.4428 16.6179 16.6179 18.8449 18.8449 18.8901 18.8901 19.1661 19.1661 19.3311 19.3311 19.4867 19.4867 19.6402 19.6402 19.8283 19.8283 19.8334 19.8334 21.6621 21.6621 21.7031 21.7031 21.9117 21.9117 22.5785 22.5785 22.6614 22.6614 23.4757 23.4757 23.5425 23.5425 24.3546 24.3546 24.5042 24.5042 25.3069 25.3069 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 the Fermi energy is 22.0726 ev ! total energy = -797.63690053 Ry Harris-Foulkes estimate = -797.63690053 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -176.58241536 Ry hartree contribution = 133.18821062 Ry xc contribution = -107.73484909 Ry ewald contribution = -646.50756151 Ry smearing contrib. (-TS) = -0.00028518 Ry convergence has been achieved in 10 iterations Writing output data file NbRh3.save init_run : 0.78s CPU 0.85s WALL ( 1 calls) electrons : 22.89s CPU 23.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.59s CPU 0.62s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 18.78s CPU 19.27s WALL ( 11 calls) sum_band : 3.40s CPU 3.45s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.03s WALL ( 11 calls) newd : 0.68s CPU 0.70s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 460 calls) cegterg : 18.11s CPU 18.53s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.99s CPU 0.96s WALL ( 220 calls) addusdens : 0.34s CPU 0.35s WALL ( 11 calls) Called by *egterg: h_psi : 9.94s CPU 10.26s WALL ( 752 calls) s_psi : 1.06s CPU 1.15s WALL ( 752 calls) g_psi : 0.02s CPU 0.02s WALL ( 512 calls) cdiaghg : 5.78s CPU 5.86s WALL ( 712 calls) cegterg:over : 0.67s CPU 0.65s WALL ( 512 calls) cegterg:upda : 0.48s CPU 0.42s WALL ( 512 calls) cegterg:last : 0.18s CPU 0.21s WALL ( 220 calls) cdiaghg:chol : 0.35s CPU 0.34s WALL ( 712 calls) cdiaghg:inve : 0.22s CPU 0.21s WALL ( 712 calls) cdiaghg:para : 0.35s CPU 0.39s WALL ( 1424 calls) Called by h_psi: h_psi:vloc : 7.80s CPU 8.16s WALL ( 752 calls) h_psi:vnl : 2.12s CPU 2.08s WALL ( 752 calls) add_vuspsi : 1.12s CPU 1.11s WALL ( 752 calls) General routines calbec : 1.26s CPU 1.27s WALL ( 972 calls) fft : 0.07s CPU 0.07s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 8.71s CPU 9.11s WALL ( 199248 calls) interpolate : 0.02s CPU 0.03s WALL ( 88 calls) Parallel routines fft_scatter : 4.56s CPU 4.86s WALL ( 199671 calls) PWSCF : 26.50s CPU 28.05s WALL This run was terminated on: 20:54:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=