Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:59: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 15 4 596 273 48 Max 27 16 5 600 284 53 Sum 941 561 177 21559 10059 1839 bravais-lattice index = 14 lattice parameter (alat) = 5.6756 a.u. unit-cell volume = 182.8252 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 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)= 5.675603 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Rh 17.00 102.90550 Rh( 1.00) Ga 13.00 69.72300 Ga( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 21559 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 10059 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 80, 38) NL pseudopotentials 0.04 Mb ( 40, 68) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 600) G-vector shells 0.00 Mb ( 172) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 80, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.08 Mb ( 68, 2, 38) Arrays for rho mixing 0.16 Mb ( 1296, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 29.99680, renormalised to 30.00000 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 22.8 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.68E-04, avg # of iterations = 1.3 total cpu time spent up to now is 4.8 secs total energy = -397.45520202 Ry Harris-Foulkes estimate = -397.64499126 Ry estimated scf accuracy < 0.22764708 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-04, avg # of iterations = 2.3 total cpu time spent up to now is 6.1 secs total energy = -397.43312152 Ry Harris-Foulkes estimate = -397.76337275 Ry estimated scf accuracy < 0.87792741 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-04, avg # of iterations = 2.0 total cpu time spent up to now is 7.3 secs total energy = -397.58296683 Ry Harris-Foulkes estimate = -397.58503268 Ry estimated scf accuracy < 0.00418368 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 2.3 total cpu time spent up to now is 8.6 secs total energy = -397.58391896 Ry Harris-Foulkes estimate = -397.58415478 Ry estimated scf accuracy < 0.00040106 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-06, avg # of iterations = 2.3 total cpu time spent up to now is 9.9 secs total energy = -397.58400989 Ry Harris-Foulkes estimate = -397.58401138 Ry estimated scf accuracy < 0.00000380 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.7 total cpu time spent up to now is 11.2 secs total energy = -397.58401066 Ry Harris-Foulkes estimate = -397.58401091 Ry estimated scf accuracy < 0.00000040 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 2.1 total cpu time spent up to now is 12.5 secs total energy = -397.58401073 Ry Harris-Foulkes estimate = -397.58401074 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-11, avg # of iterations = 2.1 total cpu time spent up to now is 13.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1237 PWs) bands (ev): -59.4633 -59.4633 -30.0365 -30.0365 -26.1318 -26.1318 -26.1318 -26.1318 3.6271 3.6271 3.6271 3.6271 4.0984 4.0984 4.0984 4.0984 4.2216 4.2216 7.5468 7.5468 14.8187 14.8187 14.8187 14.8187 17.6859 17.6859 17.6859 17.6859 17.9432 17.9432 23.4298 23.4298 23.9016 23.9016 23.9016 23.9016 30.6694 30.6694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1250 ( 1273 PWs) bands (ev): -59.4621 -59.4621 -30.0411 -30.0411 -26.1461 -26.1461 -26.1301 -26.1301 3.6318 3.6318 3.6463 3.6463 4.1008 4.1008 4.1048 4.1048 4.2174 4.2174 7.8378 7.8378 14.8599 14.8599 14.8670 14.8670 17.3526 17.3526 17.4780 17.4780 17.8221 17.8221 22.3208 22.3208 24.2382 24.2382 24.5399 24.5399 30.7762 30.9250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 1269 PWs) bands (ev): -59.4588 -59.4588 -30.0522 -30.0522 -26.1801 -26.1801 -26.1257 -26.1257 3.6436 3.6436 3.6852 3.6852 4.1059 4.1059 4.1283 4.1283 4.2100 4.2100 8.6895 8.6895 14.6964 14.6964 14.9632 14.9632 16.7004 16.7004 16.8590 16.8590 17.8029 17.8029 20.3488 20.3488 25.7991 25.7991 26.1150 26.1150 29.8099 29.8099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3750 ( 1242 PWs) bands (ev): -59.4554 -59.4554 -30.0635 -30.0635 -26.2135 -26.2135 -26.1214 -26.1214 3.6550 3.6550 3.7126 3.7126 4.1089 4.1089 4.1621 4.1621 4.2061 4.2061 10.0301 10.0301 13.6058 13.6058 15.0713 15.0713 16.1749 16.1749 16.3415 16.3415 17.8115 17.8115 19.5326 19.5326 27.8660 27.8660 28.1803 28.1803 28.9624 28.9624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 1238 PWs) bands (ev): -59.4540 -59.4540 -30.0682 -30.0682 -26.2272 -26.2272 -26.1196 -26.1196 3.6595 3.6595 3.7206 3.7206 4.1094 4.1094 4.1787 4.1787 4.2054 4.2054 11.4343 11.4343 12.1502 12.1502 15.1172 15.1172 15.9836 15.9836 16.1511 16.1511 17.8162 17.8162 19.4820 19.4820 28.6360 28.6360 29.6768 29.6768 29.9738 29.9738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1250 ( 1271 PWs) bands (ev): -59.4607 -59.4607 -30.0456 -30.0456 -26.1522 -26.1522 -26.1362 -26.1362 3.6421 3.6421 3.6574 3.6574 4.1035 4.1035 4.1093 4.1093 4.2116 4.2116 8.1229 8.1229 14.8983 14.8983 14.9510 14.9510 17.0402 17.0402 17.3304 17.3304 17.6585 17.6585 22.7493 22.7493 23.0268 23.0268 24.9572 24.9572 30.6557 30.6557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.2500 ( 1270 PWs) bands (ev): -59.4575 -59.4575 -30.0565 -30.0565 -26.1830 -26.1830 -26.1347 -26.1347 3.6526 3.6526 3.6887 3.6887 4.1064 4.1064 4.1308 4.1308 4.1998 4.1998 8.9513 8.9513 14.7687 14.7687 15.0704 15.0704 16.4615 16.4615 16.8400 16.8400 17.6143 17.6143 20.7403 20.7403 24.2132 24.2132 26.3671 26.3671 30.0621 30.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.3750 ( 1248 PWs) bands (ev): -59.4541 -59.4541 -30.0675 -30.0675 -26.2157 -26.2157 -26.1306 -26.1306 3.6607 3.6607 3.7095 3.7095 4.1065 4.1065 4.1641 4.1641 4.1923 4.1923 10.2324 10.2324 13.7232 13.7232 15.2088 15.2088 16.1714 16.1714 16.3953 16.3953 17.6464 17.6464 19.6398 19.6398 25.7593 25.7593 28.2113 28.2113 29.3752 29.3752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.5000 ( 1256 PWs) bands (ev): -59.4527 -59.4527 -30.0722 -30.0722 -26.2292 -26.2292 -26.1288 -26.1288 3.6638 3.6638 3.7145 3.7145 4.1057 4.1057 4.1780 4.1780 4.1927 4.1927 11.4403 11.4403 12.4888 12.4888 15.2818 15.2818 16.0451 16.0451 16.2258 16.2258 17.6631 17.6631 19.4600 19.4600 26.7510 26.7510 29.1262 29.1262 29.6144 29.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 1267 PWs) bands (ev): -59.4542 -59.4542 -30.0668 -30.0668 -26.1998 -26.1998 -26.1459 -26.1459 3.6622 3.6622 3.6974 3.6974 4.1075 4.1075 4.1424 4.1424 4.1826 4.1826 9.6898 9.6898 14.6887 14.6887 15.3564 15.3564 16.0901 16.0901 16.8240 16.8240 17.3090 17.3090 21.0153 21.0153 22.5219 22.5219 27.3558 27.3558 29.3867 29.3867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.3750 ( 1257 PWs) bands (ev): -59.4509 -59.4509 -30.0774 -30.0774 -26.2264 -26.2264 -26.1469 -26.1469 3.6642 3.6642 3.6981 3.6981 4.1033 4.1033 4.1429 4.1429 4.1982 4.1982 10.7398 10.7398 14.0369 14.0369 15.5757 15.5757 16.1534 16.1534 16.6002 16.6002 17.2870 17.2870 19.7965 19.7965 23.4236 23.4236 27.6422 27.6422 28.4896 28.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 1260 PWs) bands (ev): -59.4496 -59.4496 -30.0819 -30.0819 -26.2385 -26.2385 -26.1461 -26.1461 3.6644 3.6644 3.6952 3.6952 4.0998 4.0998 4.1387 4.1387 4.2144 4.2144 11.4674 11.4674 13.4192 13.4192 15.7042 15.7042 16.1702 16.1702 16.4674 16.4674 17.3235 17.3235 19.3501 19.3501 24.4030 24.4030 26.3450 26.3450 29.0739 29.0739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0445 0.0445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.3750 ( 1266 PWs) bands (ev): -59.4477 -59.4477 -30.0875 -30.0875 -26.2453 -26.2453 -26.1545 -26.1545 3.6591 3.6591 3.6784 3.6784 4.0982 4.0982 4.1093 4.1093 4.2366 4.2366 11.2794 11.2794 14.4287 14.4287 15.9717 15.9717 16.2510 16.2510 16.7858 16.7858 17.0140 17.0140 19.4643 19.4643 22.4796 22.4796 25.4767 25.4767 28.5408 28.5408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.5000 ( 1248 PWs) bands (ev): -59.4463 -59.4463 -30.0917 -30.0917 -26.2549 -26.2549 -26.1557 -26.1557 3.6561 3.6561 3.6679 3.6679 4.0902 4.0902 4.1015 4.1015 4.2569 4.2569 11.5136 11.5136 14.6382 14.6382 16.1597 16.1597 16.3369 16.3369 16.7413 16.7413 17.0223 17.0223 19.0414 19.0414 22.7237 22.7237 24.3127 24.3127 28.5050 28.5050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 1260 PWs) bands (ev): -59.4451 -59.4451 -30.0959 -30.0959 -26.2636 -26.2636 -26.1578 -26.1578 3.6509 3.6509 3.6543 3.6543 4.0776 4.0776 4.0946 4.0946 4.2779 4.2779 11.5388 11.5388 15.3369 15.3369 16.3499 16.3499 16.4570 16.4570 16.8112 16.8112 16.9361 16.9361 18.7434 18.7434 22.0963 22.0963 23.5631 23.5631 28.2617 28.2617 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1250 ( 1273 PWs) bands (ev): -59.4594 -59.4594 -30.0499 -30.0499 -26.1511 -26.1511 -26.1494 -26.1494 3.6559 3.6559 3.6624 3.6624 4.1096 4.1096 4.1102 4.1102 4.2036 4.2036 8.3997 8.3997 14.9905 14.9905 15.0090 15.0090 16.8697 16.8697 17.2236 17.2236 17.3382 17.3382 23.2244 23.2244 23.4741 23.4741 23.4762 23.4762 32.3149 32.3149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.2500 ( 1267 PWs) bands (ev): -59.4561 -59.4561 -30.0606 -30.0606 -26.1838 -26.1838 -26.1455 -26.1455 3.6635 3.6635 3.6901 3.6901 4.1101 4.1101 4.1337 4.1337 4.1878 4.1878 9.1996 9.1996 14.9017 14.9017 15.1320 15.1320 16.4472 16.4472 16.6627 16.6627 17.3440 17.3440 21.1675 21.1675 24.3625 24.3625 24.7688 24.7688 31.4876 31.4876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.3750 ( 1254 PWs) bands (ev): -59.4528 -59.4528 -30.0715 -30.0715 -26.2167 -26.2167 -26.1408 -26.1408 3.6677 3.6677 3.7069 3.7069 4.1074 4.1074 4.1677 4.1677 4.1787 4.1787 10.4180 10.4180 13.8815 13.8815 15.2996 15.2996 15.9330 15.9330 16.6883 16.6883 17.4470 17.4470 19.8262 19.8262 25.6569 25.6569 26.2329 26.2329 30.5236 30.5236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.5000 ( 1256 PWs) bands (ev): -59.4514 -59.4514 -30.0761 -30.0761 -26.2303 -26.2303 -26.1389 -26.1389 3.6691 3.6691 3.7103 3.7103 4.1052 4.1052 4.1717 4.1717 4.1893 4.1893 11.4764 11.4764 12.7996 12.7996 15.4407 15.4407 15.6485 15.6485 16.7644 16.7644 17.4895 17.4895 19.4884 19.4884 26.6358 26.6358 26.9728 26.9728 29.0450 29.0450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.2500 ( 1248 PWs) bands (ev): -59.4528 -59.4528 -30.0709 -30.0709 -26.1976 -26.1976 -26.1595 -26.1595 3.6744 3.6744 3.6964 3.6964 4.1176 4.1176 4.1445 4.1445 4.1695 4.1695 9.9005 9.9005 14.8937 14.8937 15.3134 15.3134 16.1917 16.1917 16.6652 16.6652 17.0070 17.0070 21.6405 21.6405 22.5995 22.5995 25.4417 25.4417 30.1641 30.1641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.3750 ( 1259 PWs) bands (ev): -59.4496 -59.4496 -30.0814 -30.0814 -26.2250 -26.2250 -26.1596 -26.1596 3.6729 3.6729 3.6985 3.6985 4.1109 4.1109 4.1399 4.1399 4.1956 4.1956 10.8936 10.8936 14.2309 14.2309 15.3594 15.3594 15.9910 15.9910 16.9574 16.9574 17.1858 17.1858 20.1788 20.1788 23.4230 23.4230 26.4824 26.4824 27.9330 27.9330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.5000 ( 1260 PWs) bands (ev): -59.4483 -59.4483 -30.0857 -30.0857 -26.2374 -26.2374 -26.1583 -26.1583 3.6707 3.6707 3.6972 3.6972 4.1040 4.1040 4.1382 4.1382 4.2142 4.2142 11.5694 11.5694 13.6253 13.6253 15.3320 15.3320 15.8926 15.8926 17.1434 17.1434 17.4670 17.4670 19.4940 19.4940 24.1894 24.1894 26.6740 26.6740 27.1015 27.1015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.3750 ( 1260 PWs) bands (ev): -59.4464 -59.4464 -30.0914 -30.0914 -26.2431 -26.2431 -26.1680 -26.1680 3.6678 3.6678 3.6839 3.6839 4.0986 4.0986 4.1210 4.1210 4.2361 4.2361 11.4263 11.4263 14.4931 14.4931 15.3531 15.3531 16.0488 16.0488 17.2865 17.2865 17.4443 17.4443 19.9922 19.9922 22.2353 22.2353 25.5814 25.5814 27.0504 27.0504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.5000 ( 1254 PWs) bands (ev): -59.4450 -59.4450 -30.0955 -30.0955 -26.2528 -26.2528 -26.1691 -26.1691 3.6636 3.6636 3.6765 3.6765 4.0867 4.0867 4.1196 4.1196 4.2570 4.2570 11.6714 11.6714 14.6264 14.6264 15.2521 15.2521 16.0061 16.0061 17.4621 17.4621 18.0289 18.0289 19.2844 19.2844 22.3671 22.3671 24.4739 24.4739 27.2894 27.2894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8530 0.8530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000-0.5000 ( 1264 PWs) bands (ev): -59.4438 -59.4438 -30.0997 -30.0997 -26.2613 -26.2613 -26.1713 -26.1713 3.6615 3.6615 3.6634 3.6634 4.0742 4.0742 4.1166 4.1166 4.2785 4.2785 11.7164 11.7164 15.1968 15.1968 15.3005 15.3005 15.7327 15.7327 18.1993 18.1993 18.3368 18.3368 18.7682 18.7682 21.6585 21.6585 23.5720 23.5720 27.3567 27.3567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 1256 PWs) bands (ev): -59.4496 -59.4496 -30.0808 -30.0808 -26.1936 -26.1936 -26.1910 -26.1910 3.6895 3.6895 3.6942 3.6942 4.1335 4.1335 4.1492 4.1492 4.1573 4.1573 10.4914 10.4914 15.0298 15.0298 15.1634 15.1634 16.3778 16.3778 16.6689 16.6689 16.7086 16.7086 22.6810 22.6810 23.0266 23.0266 23.0382 23.0382 30.1255 30.1255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.3750 ( 1259 PWs) bands (ev): -59.4464 -59.4464 -30.0910 -30.0910 -26.2245 -26.2245 -26.1870 -26.1870 3.6807 3.6807 3.6995 3.6995 4.1065 4.1065 4.1557 4.1557 4.2013 4.2013 11.3110 11.3110 14.5032 14.5032 14.7913 14.7913 16.4242 16.4242 16.9156 16.9156 17.5890 17.5890 20.9279 20.9279 22.9267 22.9267 24.6914 24.6914 28.2778 28.2778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 1262 PWs) bands (ev): -59.4451 -59.4451 -30.0952 -30.0952 -26.2377 -26.2377 -26.1848 -26.1848 3.6750 3.6750 3.6999 3.6999 4.0956 4.0956 4.1572 4.1572 4.2238 4.2238 11.8333 11.8333 14.0125 14.0125 14.6438 14.6438 16.4266 16.4266 17.0577 17.0577 18.5504 18.5504 19.7700 19.7700 22.9808 22.9808 25.9358 25.9358 27.4628 27.4628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.3750 ( 1263 PWs) bands (ev): -59.4432 -59.4432 -30.1008 -30.1008 -26.2376 -26.2376 -26.2003 -26.2003 3.6778 3.6778 3.6956 3.6956 4.0851 4.0851 4.1730 4.1730 4.2363 4.2363 11.8370 11.8370 14.2785 14.2785 14.5122 14.5122 16.6639 16.6639 17.6602 17.6602 18.2115 18.2115 21.3154 21.3154 21.4092 21.4092 24.7069 24.7069 26.6145 26.6145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.5000 ( 1258 PWs) bands (ev): -59.4419 -59.4419 -30.1049 -30.1049 -26.2477 -26.2477 -26.2009 -26.2009 3.6747 3.6747 3.6924 3.6924 4.0756 4.0756 4.1759 4.1759 4.2588 4.2588 12.1140 12.1140 14.1898 14.1898 14.3059 14.3059 16.7127 16.7127 17.9242 17.9242 19.4846 19.4846 20.0001 20.0001 21.3324 21.3324 24.9280 24.9280 26.0040 26.0040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 1256 PWs) bands (ev): -59.4405 -59.4405 -30.1090 -30.1090 -26.2559 -26.2559 -26.2034 -26.2034 3.6770 3.6770 3.6837 3.6837 4.0665 4.0665 4.1797 4.1797 4.2809 4.2809 12.2275 12.2275 14.1926 14.1926 14.2563 14.2563 16.7516 16.7516 18.7661 18.7661 19.9999 19.9999 20.1826 20.1826 20.4086 20.4086 23.5822 23.5822 26.2039 26.2039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.3750 ( 1256 PWs) bands (ev): -59.4400 -59.4400 -30.1104 -30.1104 -26.2325 -26.2325 -26.2316 -26.2316 3.6824 3.6824 3.6982 3.6982 4.0704 4.0704 4.2358 4.2358 4.2396 4.2396 12.3770 12.3770 13.8952 13.8952 13.9502 13.9502 17.7544 17.7544 17.8678 17.8678 19.2117 19.2117 20.2375 20.2375 23.1285 23.1285 23.1761 23.1761 27.3760 27.3760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.5000 ( 1270 PWs) bands (ev): -59.4387 -59.4387 -30.1145 -30.1145 -26.2451 -26.2451 -26.2298 -26.2298 3.6837 3.6837 3.6963 3.6963 4.0641 4.0641 4.2383 4.2383 4.2669 4.2669 12.6772 12.6772 13.7041 13.7041 13.7594 13.7594 17.8564 17.8564 18.2763 18.2763 19.4519 19.4519 21.0097 21.0097 21.4199 21.4199 24.9561 24.9561 25.5699 25.5699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000-0.5000 ( 1268 PWs) bands (ev): -59.4374 -59.4374 -30.1185 -30.1185 -26.2504 -26.2504 -26.2352 -26.2352 3.6896 3.6896 3.6926 3.6926 4.0595 4.0595 4.2530 4.2530 4.2842 4.2842 12.9368 12.9368 13.5521 13.5521 13.5953 13.5953 18.0873 18.0873 18.7599 18.7599 18.8982 18.8982 21.9261 21.9261 22.1766 22.1766 23.5576 23.5576 25.6408 25.6408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 1328 PWs) bands (ev): -59.4364 -59.4364 -30.1225 -30.1225 -26.2482 -26.2482 -26.2482 -26.2482 3.6935 3.6935 3.6935 3.6935 4.0564 4.0564 4.2851 4.2851 4.2851 4.2851 13.3325 13.3325 13.3325 13.3325 13.3850 13.3850 18.1063 18.1063 18.8132 18.8132 18.8132 18.8132 23.1545 23.1545 23.6820 23.6820 23.6820 23.6820 25.4771 25.4771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.3084 ev ! total energy = -397.58401074 Ry Harris-Foulkes estimate = -397.58401074 Ry estimated scf accuracy < 7.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -123.97847458 Ry hartree contribution = 91.25188242 Ry xc contribution = -73.44552702 Ry ewald contribution = -291.41184365 Ry smearing contrib. (-TS) = -0.00004790 Ry convergence has been achieved in 8 iterations Writing output data file GaRh.save init_run : 0.42s CPU 0.49s WALL ( 1 calls) electrons : 10.78s CPU 11.19s WALL ( 1 calls) Called by init_run: wfcinit : 0.30s CPU 0.33s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 8.76s CPU 9.10s WALL ( 9 calls) sum_band : 1.74s CPU 1.76s WALL ( 9 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.01s WALL ( 9 calls) newd : 0.27s CPU 0.28s WALL ( 9 calls) mix_rho : 0.02s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.02s WALL ( 665 calls) cegterg : 8.38s CPU 8.75s WALL ( 315 calls) Called by sum_band: sum_band:bec : 0.62s CPU 0.63s WALL ( 315 calls) addusdens : 0.13s CPU 0.13s WALL ( 9 calls) Called by *egterg: h_psi : 4.69s CPU 4.90s WALL ( 1060 calls) s_psi : 0.26s CPU 0.26s WALL ( 1060 calls) g_psi : 0.01s CPU 0.01s WALL ( 710 calls) cdiaghg : 3.11s CPU 3.17s WALL ( 990 calls) cegterg:over : 0.26s CPU 0.23s WALL ( 710 calls) cegterg:upda : 0.12s CPU 0.15s WALL ( 710 calls) cegterg:last : 0.06s CPU 0.08s WALL ( 315 calls) cdiaghg:chol : 0.14s CPU 0.17s WALL ( 990 calls) cdiaghg:inve : 0.08s CPU 0.07s WALL ( 990 calls) cdiaghg:para : 0.17s CPU 0.19s WALL ( 1980 calls) Called by h_psi: h_psi:vloc : 4.11s CPU 4.24s WALL ( 1060 calls) h_psi:vnl : 0.58s CPU 0.65s WALL ( 1060 calls) add_vuspsi : 0.33s CPU 0.36s WALL ( 1060 calls) General routines calbec : 0.32s CPU 0.39s WALL ( 1375 calls) fft : 0.02s CPU 0.02s WALL ( 273 calls) ffts : 0.01s CPU 0.00s WALL ( 72 calls) fftw : 4.66s CPU 4.83s WALL ( 148352 calls) interpolate : 0.01s CPU 0.01s WALL ( 72 calls) Parallel routines fft_scatter : 2.50s CPU 2.67s WALL ( 148697 calls) PWSCF : 13.71s CPU 15.55s WALL This run was terminated on: 18:59:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=