Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:23:53 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 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 51 30 9 1639 734 121 Max 52 31 10 1643 755 124 Sum 1837 1085 325 59085 26745 4385 bravais-lattice index = 14 lattice parameter (alat) = 8.3998 a.u. unit-cell volume = 592.6684 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 327.0000 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)= 8.399832 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) C 4.00 12.01070 C( 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 = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 59085 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 26745 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 200, 76) NL pseudopotentials 0.27 Mb ( 100, 178) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1643) G-vector shells 0.00 Mb ( 362) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.93 Mb ( 200, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.41 Mb ( 178, 2, 76) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 63.99457, renormalised to 64.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 27.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 6.3 secs total energy = -508.60991270 Ry Harris-Foulkes estimate = -510.19604935 Ry estimated scf accuracy < 2.03616015 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-03, avg # of iterations = 4.2 total cpu time spent up to now is 10.5 secs total energy = -508.84973899 Ry Harris-Foulkes estimate = -511.01534109 Ry estimated scf accuracy < 5.31580784 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-03, avg # of iterations = 3.2 total cpu time spent up to now is 14.0 secs total energy = -509.70201403 Ry Harris-Foulkes estimate = -509.74023740 Ry estimated scf accuracy < 0.10792945 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 3.2 total cpu time spent up to now is 17.1 secs total energy = -509.72263509 Ry Harris-Foulkes estimate = -509.72567564 Ry estimated scf accuracy < 0.00970233 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 5.0 total cpu time spent up to now is 20.8 secs total energy = -509.72361209 Ry Harris-Foulkes estimate = -509.72382009 Ry estimated scf accuracy < 0.00087713 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 7.3 total cpu time spent up to now is 25.4 secs total energy = -509.72373371 Ry Harris-Foulkes estimate = -509.72375968 Ry estimated scf accuracy < 0.00010281 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 2.5 total cpu time spent up to now is 28.3 secs total energy = -509.72373332 Ry Harris-Foulkes estimate = -509.72374768 Ry estimated scf accuracy < 0.00003278 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-08, avg # of iterations = 3.4 total cpu time spent up to now is 31.6 secs total energy = -509.72373839 Ry Harris-Foulkes estimate = -509.72373895 Ry estimated scf accuracy < 0.00000150 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-09, avg # of iterations = 4.7 total cpu time spent up to now is 35.1 secs total energy = -509.72373858 Ry Harris-Foulkes estimate = -509.72373867 Ry estimated scf accuracy < 0.00000044 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-10, avg # of iterations = 2.8 total cpu time spent up to now is 37.9 secs total energy = -509.72373858 Ry Harris-Foulkes estimate = -509.72373861 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 3.2 total cpu time spent up to now is 41.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -37.7435 -37.7435 -37.1181 -37.1181 -37.0151 -37.0151 -37.0151 -37.0151 -15.4049 -15.4049 -14.7796 -14.7796 -14.7796 -14.7796 -14.4592 -14.4592 -13.3424 -13.3424 -13.3424 -13.3424 -12.6876 -12.6876 -12.6876 -12.6876 -12.6804 -12.6804 -12.6350 -12.6350 -12.2215 -12.2215 -12.2215 -12.2215 4.9152 4.9152 5.9411 5.9411 5.9411 5.9411 13.9223 13.9223 14.1949 14.1949 14.1949 14.1949 14.1995 14.1995 14.6469 14.6469 14.7925 14.7925 14.7925 14.7925 16.8406 16.8406 16.8406 16.8406 16.9536 16.9536 17.1561 17.1561 17.1561 17.1561 17.2543 17.2543 17.4485 17.4485 17.5101 17.5101 17.5101 17.5101 18.7996 18.7996 18.7996 18.7996 20.4023 20.4023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3323 PWs) bands (ev): -37.7425 -37.7425 -37.1130 -37.1130 -37.0220 -37.0220 -37.0157 -37.0157 -15.3983 -15.3983 -14.7758 -14.7758 -14.7616 -14.7616 -14.4816 -14.4816 -13.3411 -13.3411 -13.3273 -13.3273 -12.7057 -12.7057 -12.6828 -12.6828 -12.6589 -12.6589 -12.6389 -12.6389 -12.2601 -12.2601 -12.2353 -12.2353 5.1363 5.1363 6.0786 6.0786 6.1204 6.1204 13.9310 13.9310 14.0460 14.0460 14.1021 14.1021 14.3176 14.3176 14.3344 14.3344 14.6798 14.6798 14.7007 14.7007 15.7523 15.7523 15.7700 15.7700 16.6128 16.6128 16.6998 16.6998 16.9191 16.9191 17.1315 17.1315 17.2003 17.2003 18.2046 18.2046 18.2358 18.2358 18.8954 18.8954 19.9573 19.9573 20.5084 20.5084 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 0.0000 0.3333 ( 3354 PWs) bands (ev): -37.7402 -37.7402 -37.0998 -37.0998 -37.0385 -37.0385 -37.0159 -37.0159 -15.3849 -15.3849 -14.7679 -14.7679 -14.7118 -14.7118 -14.5402 -14.5402 -13.3378 -13.3378 -13.2938 -13.2938 -12.7463 -12.7463 -12.6893 -12.6893 -12.6282 -12.6282 -12.5947 -12.5947 -12.3576 -12.3576 -12.2656 -12.2656 5.6789 5.6789 6.3450 6.3450 6.5290 6.5290 13.0217 13.0217 13.7751 13.7751 13.8705 13.8705 13.9871 13.9871 14.2082 14.2082 14.4852 14.4852 14.5268 14.5268 14.7208 14.7208 14.8434 14.8434 16.2282 16.2282 16.2717 16.2717 16.3343 16.3343 17.6732 17.6732 17.7595 17.7595 19.0967 19.0967 19.2093 19.2093 19.2406 19.2406 19.3462 19.3462 20.2473 20.2473 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 0.9790 0.9790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3362 PWs) bands (ev): -37.7390 -37.7390 -37.0889 -37.0889 -37.0505 -37.0505 -37.0165 -37.0165 -15.3782 -15.3782 -14.7640 -14.7640 -14.6628 -14.6628 -14.5936 -14.5936 -13.3359 -13.3359 -13.2749 -13.2749 -12.7687 -12.7687 -12.6982 -12.6982 -12.6157 -12.6157 -12.5211 -12.5211 -12.4475 -12.4475 -12.2826 -12.2826 6.0738 6.0738 6.4144 6.4144 6.7678 6.7678 12.6611 12.6611 12.9303 12.9303 13.5450 13.5450 13.8032 13.8032 13.9675 13.9675 14.3464 14.3464 14.4329 14.4329 15.1012 15.1012 15.1684 15.1684 15.7849 15.7849 16.0913 16.0913 16.1909 16.1909 17.9916 17.9916 18.0831 18.0831 18.8040 18.8040 19.2613 19.2613 19.9691 19.9691 19.9811 19.9811 20.0631 20.0631 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 0.1667 0.1667 ( 3327 PWs) bands (ev): -37.7414 -37.7414 -37.1078 -37.1078 -37.0250 -37.0250 -37.0191 -37.0191 -15.3933 -15.3933 -14.7694 -14.7694 -14.7509 -14.7509 -14.5032 -14.5032 -13.3346 -13.3346 -13.3204 -13.3204 -12.7173 -12.7173 -12.6912 -12.6912 -12.6514 -12.6514 -12.6170 -12.6170 -12.2992 -12.2992 -12.2402 -12.2402 5.3541 5.3541 6.2423 6.2423 6.2790 6.2790 13.6297 13.6297 13.9446 13.9446 14.0942 14.0942 14.1468 14.1468 14.1976 14.1976 14.4418 14.4418 14.6859 14.6859 15.5055 15.5055 15.5731 15.5731 15.6361 15.6361 16.2897 16.2897 16.8739 16.8739 17.2022 17.2022 17.5078 17.5078 18.1304 18.1304 18.2874 18.2874 19.6129 19.6129 19.7897 19.7897 20.9811 20.9811 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 0.1667 0.3333 ( 3326 PWs) bands (ev): -37.7392 -37.7392 -37.0947 -37.0947 -37.0390 -37.0390 -37.0204 -37.0204 -15.3830 -15.3830 -14.7628 -14.7628 -14.7114 -14.7114 -14.5589 -14.5589 -13.3317 -13.3317 -13.2938 -13.2938 -12.7516 -12.7516 -12.6957 -12.6957 -12.6384 -12.6384 -12.5565 -12.5565 -12.3775 -12.3775 -12.2682 -12.2682 5.8913 5.8913 6.5288 6.5288 6.6852 6.6852 12.8340 12.8340 13.2861 13.2861 13.5951 13.5951 13.8789 13.8789 13.9735 13.9735 14.2489 14.2489 14.5877 14.5877 14.6354 14.6354 14.9908 14.9908 15.3148 15.3148 16.0198 16.0198 17.1324 17.1324 17.4777 17.4777 17.9364 17.9364 18.8065 18.8065 18.9575 18.9575 19.0428 19.0428 20.1155 20.1155 20.5980 20.5981 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3340 PWs) bands (ev): -37.7382 -37.7382 -37.0842 -37.0842 -37.0507 -37.0507 -37.0207 -37.0207 -15.3778 -15.3778 -14.7602 -14.7602 -14.6694 -14.6694 -14.6084 -14.6084 -13.3311 -13.3311 -13.2780 -13.2780 -12.7712 -12.7712 -12.6983 -12.6983 -12.6269 -12.6269 -12.4979 -12.4979 -12.4437 -12.4437 -12.2875 -12.2875 6.2870 6.2870 6.6045 6.6045 6.9296 6.9296 12.5424 12.5424 12.6430 12.6430 13.0657 13.0657 13.6168 13.6168 13.8803 13.8803 14.2302 14.2302 14.3486 14.3486 14.6159 14.6159 15.1098 15.1098 15.3896 15.3896 15.9478 15.9478 16.9180 16.9180 17.8671 17.8671 18.2490 18.2490 18.3499 18.3499 19.7545 19.7545 19.8365 19.8365 20.0150 20.0150 20.0791 20.0791 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 0.0168 0.0168 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 0.3333 0.3333 ( 3321 PWs) bands (ev): -37.7376 -37.7376 -37.0819 -37.0819 -37.0433 -37.0433 -37.0301 -37.0301 -15.3792 -15.3792 -14.7517 -14.7517 -14.7041 -14.7041 -14.6039 -14.6039 -13.3239 -13.3239 -13.2867 -13.2867 -12.7902 -12.7902 -12.6821 -12.6821 -12.6298 -12.6298 -12.5040 -12.5040 -12.4134 -12.4134 -12.2844 -12.2844 6.4207 6.4207 6.9286 6.9286 7.0350 7.0350 12.2804 12.2804 12.5384 12.5384 13.0106 13.0106 13.4574 13.4574 13.8489 13.8489 13.9156 13.9156 13.9966 13.9966 14.1196 14.1196 14.2979 14.2979 15.6030 15.6030 16.1310 16.1310 17.6286 17.6286 18.0566 18.0566 18.1206 18.1206 18.4740 18.4740 18.8632 18.8632 19.5841 19.5841 20.3887 20.3887 20.6732 20.6732 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 0.3333-0.5000 ( 3332 PWs) bands (ev): -37.7370 -37.7370 -37.0708 -37.0708 -37.0517 -37.0517 -37.0338 -37.0338 -15.3772 -15.3772 -14.7469 -14.7469 -14.6881 -14.6881 -14.6381 -14.6381 -13.3225 -13.3225 -13.2787 -13.2787 -12.8142 -12.8142 -12.6688 -12.6688 -12.6248 -12.6248 -12.4779 -12.4779 -12.4288 -12.4288 -12.2995 -12.2995 6.8242 6.8242 7.0537 7.0537 7.2691 7.2691 12.0351 12.0351 12.0424 12.0424 12.6155 12.6155 13.0398 13.0398 13.6678 13.6678 13.7933 13.7933 13.8245 13.8245 14.0153 14.0153 14.1235 14.1235 15.9878 15.9878 16.2113 16.2113 17.6886 17.6886 17.7974 17.7974 18.1567 18.1567 18.7985 18.7985 19.5933 19.5933 19.6703 19.6703 20.3975 20.3975 20.4456 20.4456 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 0.9999 0.9999 0.7422 0.7422 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 = 0.0000-0.5000-0.5000 ( 3348 PWs) bands (ev): -37.7365 -37.7365 -37.0524 -37.0524 -37.0524 -37.0524 -37.0524 -37.0524 -15.3769 -15.3769 -14.7281 -14.7281 -14.7108 -14.7108 -14.6518 -14.6518 -13.3195 -13.3195 -13.2751 -13.2751 -12.8419 -12.8419 -12.6360 -12.6360 -12.6351 -12.6351 -12.4705 -12.4705 -12.4203 -12.4203 -12.3071 -12.3071 7.2903 7.2903 7.3312 7.3312 7.3324 7.3324 11.6484 11.6484 11.7210 11.7210 12.5188 12.5188 12.5349 12.5349 13.2269 13.2269 13.4907 13.4907 13.8306 13.8306 13.9183 13.9183 13.9214 13.9214 16.3300 16.3300 16.4988 16.4988 17.4530 17.4530 17.5457 17.5457 19.1505 19.1505 19.1543 19.1543 19.1638 19.1638 19.4476 19.4476 20.7288 20.7288 20.7536 20.7536 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 = 0.1667 0.1667 0.1667 ( 3320 PWs) bands (ev): -37.7403 -37.7403 -37.1028 -37.1028 -37.0249 -37.0249 -37.0249 -37.0249 -15.3900 -15.3900 -14.7663 -14.7663 -14.7423 -14.7423 -14.5240 -14.5240 -13.3269 -13.3269 -13.3170 -13.3170 -12.7511 -12.7511 -12.6612 -12.6612 -12.6522 -12.6522 -12.5998 -12.5998 -12.3315 -12.3315 -12.2423 -12.2423 5.5683 5.5683 6.4244 6.4244 6.4246 6.4246 13.3056 13.3056 13.7592 13.7592 13.7633 13.7633 14.0599 14.0599 14.1235 14.1235 14.1793 14.1793 14.7710 14.7710 15.2784 15.2784 15.3054 15.3054 15.4070 15.4070 15.9410 15.9410 17.0816 17.0816 17.1252 17.1252 17.8054 17.8054 17.8392 17.8392 18.4233 18.4233 19.5998 19.5998 19.6056 19.6056 21.0966 21.0966 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 0.6149 0.6149 0.1173 0.1173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3320 PWs) bands (ev): -37.7385 -37.7385 -37.0903 -37.0903 -37.0394 -37.0394 -37.0248 -37.0248 -15.3832 -15.3832 -14.7626 -14.7626 -14.7124 -14.7124 -14.5761 -14.5761 -13.3252 -13.3252 -13.2944 -13.2944 -12.7864 -12.7864 -12.6661 -12.6661 -12.6295 -12.6295 -12.5493 -12.5493 -12.3867 -12.3867 -12.2654 -12.2654 6.0995 6.0995 6.7135 6.7135 6.8456 6.8456 12.5881 12.5881 13.0824 13.0824 13.1056 13.1056 13.6869 13.6869 13.8878 13.8878 14.0042 14.0042 14.3114 14.3114 14.5469 14.5469 15.0183 15.0183 15.2260 15.2260 16.0829 16.0829 17.3577 17.3577 17.5409 17.5409 17.8326 17.8326 18.6730 18.6730 18.7920 18.7920 19.1853 19.1853 19.7819 19.7819 20.6899 20.6900 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 0.1780 0.1780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3342 PWs) bands (ev): -37.7378 -37.7378 -37.0800 -37.0800 -37.0511 -37.0511 -37.0248 -37.0248 -15.3798 -15.3798 -14.7613 -14.7613 -14.6801 -14.6801 -14.6191 -14.6191 -13.3256 -13.3256 -13.2808 -13.2808 -12.8014 -12.8014 -12.6721 -12.6721 -12.6165 -12.6165 -12.5176 -12.5176 -12.4138 -12.4138 -12.2856 -12.2856 6.4960 6.4960 6.7943 6.7943 7.0971 7.0971 12.3534 12.3534 12.4154 12.4154 12.6852 12.6852 13.3893 13.3893 13.7856 13.7856 14.0336 14.0336 14.0909 14.0909 14.2491 14.2491 14.8963 14.8963 15.5714 15.5714 16.2129 16.2129 17.0702 17.0702 17.7267 17.7267 18.0773 18.0773 18.5460 18.5460 19.7223 19.7223 19.8108 19.8108 20.1352 20.1352 20.1774 20.1774 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 0.9981 0.9981 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 = 0.1667 0.3333 0.3333 ( 3329 PWs) bands (ev): -37.7374 -37.7374 -37.0787 -37.0787 -37.0430 -37.0430 -37.0340 -37.0340 -15.3835 -15.3835 -14.7606 -14.7606 -14.7121 -14.7121 -14.6143 -14.6143 -13.3169 -13.3169 -13.2892 -13.2892 -12.8303 -12.8303 -12.6413 -12.6413 -12.6121 -12.6121 -12.5327 -12.5327 -12.3860 -12.3860 -12.2739 -12.2739 6.6223 6.6223 7.1201 7.1201 7.2074 7.2074 12.0156 12.0156 12.3416 12.3416 12.6746 12.6746 13.0434 13.0434 13.6057 13.6057 13.7444 13.7444 13.8471 13.8471 14.1353 14.1353 14.1890 14.1890 15.7043 15.7043 16.4662 16.4662 17.5510 17.5510 17.7360 17.7360 18.2630 18.2630 18.6805 18.6805 18.9287 18.9287 19.5744 19.5744 19.9670 19.9671 20.5589 20.5589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3338 PWs) bands (ev): -37.7368 -37.7368 -37.0681 -37.0681 -37.0519 -37.0519 -37.0365 -37.0365 -15.3836 -15.3836 -14.7586 -14.7586 -14.7091 -14.7091 -14.6372 -14.6372 -13.3158 -13.3158 -13.2824 -13.2824 -12.8491 -12.8491 -12.6368 -12.6368 -12.6036 -12.6036 -12.5239 -12.5239 -12.3727 -12.3727 -12.2877 -12.2877 7.0265 7.0265 7.2470 7.2470 7.4546 7.4546 11.7589 11.7589 11.8843 11.8843 12.2918 12.2918 12.7148 12.7148 13.4165 13.4165 13.6353 13.6353 13.6706 13.6706 13.8812 13.8812 14.0410 14.0410 16.0466 16.0466 16.6739 16.6739 17.4113 17.4113 17.5604 17.5604 18.3854 18.3854 19.1552 19.1552 19.7175 19.7175 19.7322 19.7322 20.3236 20.3236 20.3973 20.3973 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 = 0.1667-0.5000-0.5000 ( 3304 PWs) bands (ev): -37.7360 -37.7360 -37.0519 -37.0519 -37.0519 -37.0519 -37.0519 -37.0519 -15.3854 -15.3854 -14.7454 -14.7454 -14.7367 -14.7367 -14.6448 -14.6448 -13.3123 -13.3123 -13.2803 -13.2803 -12.8711 -12.8711 -12.6287 -12.6287 -12.5962 -12.5962 -12.5166 -12.5166 -12.3522 -12.3522 -12.2938 -12.2938 7.4926 7.4926 7.5308 7.5308 7.5319 7.5319 11.4581 11.4581 11.4884 11.4884 12.1905 12.1905 12.2033 12.2033 13.1132 13.1132 13.3774 13.3774 13.6339 13.6339 13.7585 13.7585 13.7612 13.7612 16.3699 16.3699 16.9972 16.9972 17.2377 17.2377 17.3160 17.3160 19.4753 19.4753 19.4898 19.4898 19.5327 19.5327 19.7692 19.7692 20.1981 20.1981 20.4585 20.4586 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 = 0.3333 0.3333 0.3333 ( 3314 PWs) bands (ev): -37.7365 -37.7365 -37.0701 -37.0701 -37.0427 -37.0427 -37.0427 -37.0427 -15.3920 -15.3920 -14.7742 -14.7742 -14.7344 -14.7344 -14.6320 -14.6320 -13.3057 -13.3057 -13.2910 -13.2910 -12.8765 -12.8765 -12.6227 -12.6227 -12.5635 -12.5635 -12.5545 -12.5545 -12.3401 -12.3401 -12.2641 -12.2641 7.1358 7.1358 7.5821 7.5821 7.5828 7.5828 11.4587 11.4587 11.9754 11.9754 11.9805 11.9805 12.3307 12.3307 13.3430 13.3430 13.3748 13.3748 13.5953 13.5953 13.6286 13.6286 13.7167 13.7167 16.0742 16.0742 17.1342 17.1342 17.2885 17.2885 17.3655 17.3655 19.0408 19.0409 19.0413 19.0413 19.5607 19.5607 19.8132 19.8132 19.8301 19.8301 20.6660 20.6661 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 = 0.3333 0.3333-0.5000 ( 3316 PWs) bands (ev): -37.7362 -37.7362 -37.0612 -37.0612 -37.0518 -37.0518 -37.0427 -37.0427 -15.3962 -15.3962 -14.7778 -14.7778 -14.7499 -14.7499 -14.6395 -14.6395 -13.3038 -13.3038 -13.2883 -13.2883 -12.8936 -12.8936 -12.6296 -12.6296 -12.5546 -12.5546 -12.5360 -12.5360 -12.3117 -12.3117 -12.2691 -12.2691 7.5470 7.5470 7.7194 7.7194 7.8789 7.8789 11.1885 11.1885 11.5669 11.5669 11.6740 11.6740 11.9925 11.9925 13.1206 13.1206 13.2618 13.2618 13.3829 13.3829 13.4457 13.4457 13.5418 13.5418 16.3659 16.3659 17.0755 17.0755 17.1860 17.1860 17.4866 17.4866 19.1298 19.1298 19.8126 19.8126 20.0314 20.0314 20.1596 20.1596 20.3171 20.3172 20.4935 20.4935 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 = 0.3333-0.5000-0.5000 ( 3316 PWs) bands (ev): -37.7360 -37.7360 -37.0519 -37.0519 -37.0519 -37.0519 -37.0519 -37.0519 -15.4025 -15.4025 -14.7789 -14.7789 -14.7773 -14.7773 -14.6417 -14.6417 -13.2994 -13.2994 -13.2896 -13.2896 -12.9104 -12.9104 -12.6395 -12.6395 -12.5358 -12.5358 -12.5215 -12.5215 -12.2812 -12.2812 -12.2672 -12.2672 8.0058 8.0058 8.0297 8.0297 8.0303 8.0303 10.8855 10.8855 11.2095 11.2095 11.5094 11.5094 11.5161 11.5161 12.9067 12.9067 13.1035 13.1035 13.1720 13.1720 13.3079 13.3079 13.3197 13.3197 16.6273 16.6273 16.9077 16.9077 16.9727 16.9727 17.9167 17.9167 20.0708 20.0708 20.1177 20.1177 20.1577 20.1577 20.2918 20.2918 20.4406 20.4406 20.5768 20.5780 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 0.0004 0.0004 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 =-0.5000-0.5000-0.5000 ( 3328 PWs) bands (ev): -37.7360 -37.7360 -37.0519 -37.0519 -37.0519 -37.0519 -37.0519 -37.0519 -15.4109 -15.4109 -14.7952 -14.7952 -14.7952 -14.7952 -14.6424 -14.6424 -13.2938 -13.2938 -13.2938 -13.2938 -12.9251 -12.9251 -12.6510 -12.6510 -12.5105 -12.5105 -12.5105 -12.5105 -12.2538 -12.2538 -12.2538 -12.2538 8.3730 8.3730 8.3731 8.3731 8.3731 8.3731 10.5032 10.5032 11.0824 11.0824 11.0872 11.0872 11.0872 11.0872 12.8120 12.8120 12.8120 12.8120 13.0709 13.0709 13.0709 13.0709 13.0931 13.0931 16.7625 16.7625 16.7625 16.7625 16.8463 16.8463 18.4671 18.4671 20.4433 20.4433 20.4433 20.4435 20.5159 20.5160 20.5160 20.5161 20.5232 20.5233 20.7961 20.7964 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 17.8118 ev ! total energy = -509.72373860 Ry Harris-Foulkes estimate = -509.72373860 Ry estimated scf accuracy < 5.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -52.64395067 Ry hartree contribution = 63.46937414 Ry xc contribution = -88.22170631 Ry ewald contribution = -432.32718929 Ry smearing contrib. (-TS) = -0.00026647 Ry convergence has been achieved in 11 iterations Writing output data file Nb4C3.save init_run : 1.58s CPU 1.92s WALL ( 1 calls) electrons : 36.38s CPU 38.00s WALL ( 1 calls) Called by init_run: wfcinit : 1.36s CPU 1.54s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 30.88s CPU 31.96s WALL ( 11 calls) sum_band : 4.73s CPU 4.80s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.04s WALL ( 12 calls) newd : 0.67s CPU 0.69s WALL ( 12 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 460 calls) cegterg : 29.87s CPU 30.30s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.06s CPU 1.07s WALL ( 220 calls) addusdens : 0.26s CPU 0.26s WALL ( 11 calls) Called by *egterg: h_psi : 17.51s CPU 17.81s WALL ( 1068 calls) s_psi : 1.26s CPU 1.29s WALL ( 1068 calls) g_psi : 0.02s CPU 0.03s WALL ( 828 calls) cdiaghg : 9.60s CPU 9.80s WALL ( 1048 calls) cegterg:over : 0.91s CPU 0.89s WALL ( 828 calls) cegterg:upda : 0.73s CPU 0.73s WALL ( 828 calls) cegterg:last : 0.30s CPU 0.25s WALL ( 220 calls) cdiaghg:chol : 0.55s CPU 0.57s WALL ( 1048 calls) cdiaghg:inve : 0.34s CPU 0.38s WALL ( 1048 calls) cdiaghg:para : 0.58s CPU 0.65s WALL ( 2096 calls) Called by h_psi: h_psi:vloc : 14.50s CPU 14.81s WALL ( 1068 calls) h_psi:vnl : 2.98s CPU 2.95s WALL ( 1068 calls) add_vuspsi : 1.57s CPU 1.58s WALL ( 1068 calls) General routines calbec : 1.84s CPU 1.83s WALL ( 1288 calls) fft : 0.10s CPU 0.09s WALL ( 356 calls) ffts : 0.00s CPU 0.02s WALL ( 92 calls) fftw : 16.08s CPU 16.48s WALL ( 209172 calls) interpolate : 0.04s CPU 0.04s WALL ( 92 calls) Parallel routines fft_scatter : 6.02s CPU 6.23s WALL ( 209620 calls) PWSCF : 40.34s CPU 45.60s WALL This run was terminated on: 16:24:39 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=