Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:14:55 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 27 8 2304 652 104 Max 65 28 9 2307 666 107 Sum 2305 997 293 82951 23703 3791 bravais-lattice index = 14 lattice parameter (alat) = 7.2849 a.u. unit-cell volume = 386.6069 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.284894 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Fe 8.00 55.84500 Fe( 1.00) Pd 18.00 106.42000 Pd( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 Dense grid: 82951 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 23703 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 188, 74) NL pseudopotentials 0.20 Mb ( 94, 136) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2306) G-vector shells 0.00 Mb ( 490) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.85 Mb ( 188, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.31 Mb ( 136, 2, 74) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 61.99832, renormalised to 62.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 45.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 5.5 secs total energy = -837.59759478 Ry Harris-Foulkes estimate = -839.76664910 Ry estimated scf accuracy < 2.48258000 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-03, avg # of iterations = 3.1 total cpu time spent up to now is 8.1 secs total energy = -838.16161467 Ry Harris-Foulkes estimate = -847.80357299 Ry estimated scf accuracy < 37.99877256 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-03, avg # of iterations = 2.8 total cpu time spent up to now is 10.6 secs total energy = -839.53881944 Ry Harris-Foulkes estimate = -840.06817594 Ry estimated scf accuracy < 7.89304509 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-03, avg # of iterations = 1.0 total cpu time spent up to now is 12.3 secs total energy = -839.58088893 Ry Harris-Foulkes estimate = -839.65863819 Ry estimated scf accuracy < 1.45079780 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-03, avg # of iterations = 1.0 total cpu time spent up to now is 14.0 secs total energy = -839.61720398 Ry Harris-Foulkes estimate = -839.61456388 Ry estimated scf accuracy < 0.02894870 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16.1 secs total energy = -839.60596970 Ry Harris-Foulkes estimate = -839.62030085 Ry estimated scf accuracy < 0.20975723 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-05, avg # of iterations = 1.4 total cpu time spent up to now is 17.9 secs total energy = -839.61382108 Ry Harris-Foulkes estimate = -839.61388504 Ry estimated scf accuracy < 0.00090565 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-06, avg # of iterations = 4.8 total cpu time spent up to now is 20.6 secs total energy = -839.61380312 Ry Harris-Foulkes estimate = -839.61392959 Ry estimated scf accuracy < 0.00242754 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-06, avg # of iterations = 1.0 total cpu time spent up to now is 22.3 secs total energy = -839.61382508 Ry Harris-Foulkes estimate = -839.61383435 Ry estimated scf accuracy < 0.00046652 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-07, avg # of iterations = 1.0 total cpu time spent up to now is 24.0 secs total energy = -839.61379667 Ry Harris-Foulkes estimate = -839.61382944 Ry estimated scf accuracy < 0.00051555 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-07, avg # of iterations = 1.0 total cpu time spent up to now is 25.7 secs total energy = -839.61380975 Ry Harris-Foulkes estimate = -839.61381053 Ry estimated scf accuracy < 0.00001087 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 1.4 total cpu time spent up to now is 27.5 secs total energy = -839.61381006 Ry Harris-Foulkes estimate = -839.61381011 Ry estimated scf accuracy < 0.00000082 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 2.9 total cpu time spent up to now is 29.7 secs total energy = -839.61381014 Ry Harris-Foulkes estimate = -839.61381015 Ry estimated scf accuracy < 0.00000016 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 1.3 total cpu time spent up to now is 31.4 secs total energy = -839.61381014 Ry Harris-Foulkes estimate = -839.61381014 Ry estimated scf accuracy < 0.00000010 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-10, avg # of iterations = 1.0 total cpu time spent up to now is 33.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2945 PWs) bands (ev): -66.3658 -66.3658 -66.3040 -66.3040 -66.3040 -66.3040 -35.1904 -35.1904 -35.1904 -35.1904 -35.0323 -35.0323 -30.8133 -30.8133 -30.7482 -30.7482 -30.7482 -30.7482 -30.6511 -30.6511 -30.5057 -30.5057 -30.5057 -30.5057 10.5914 10.5914 12.2480 12.2480 12.9773 12.9773 12.9773 12.9773 13.0122 13.0122 13.0752 13.0752 13.0752 13.0752 15.3864 15.3864 15.3864 15.3864 15.6202 15.6202 16.9343 16.9343 16.9343 16.9343 17.8026 17.8026 18.0837 18.0837 18.1867 18.1867 18.1867 18.1867 18.4113 18.4113 18.4113 18.4113 18.6491 18.6491 18.6491 18.6491 18.7119 18.7119 20.9542 20.9542 20.9542 20.9542 21.0839 21.0839 28.3682 28.3685 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 0.4937 0.4937 0.0005 0.0005 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1429 ( 2958 PWs) bands (ev): -66.3631 -66.3631 -66.3067 -66.3067 -66.3040 -66.3040 -35.1904 -35.1904 -35.1835 -35.1835 -35.0393 -35.0393 -30.8035 -30.8035 -30.7449 -30.7449 -30.7415 -30.7415 -30.6533 -30.6533 -30.5207 -30.5207 -30.5113 -30.5113 10.8364 10.8364 12.3966 12.3966 13.0594 13.0594 13.1002 13.1002 13.1375 13.1375 13.1967 13.1967 13.2096 13.2096 15.3097 15.3097 15.4431 15.4431 15.6441 15.6441 16.7844 16.7844 16.9649 16.9649 17.5503 17.5503 17.5854 17.5854 17.6707 17.6707 18.1312 18.1312 18.2690 18.2690 18.2919 18.2919 18.3364 18.3364 18.4556 18.4556 18.6581 18.6581 19.9585 19.9585 21.8572 21.8572 21.9394 21.9394 28.2228 28.2228 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 0.0288 0.0288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2857 ( 2954 PWs) bands (ev): -66.3558 -66.3558 -66.3140 -66.3140 -66.3039 -66.3039 -35.1904 -35.1904 -35.1648 -35.1648 -35.0583 -35.0583 -30.7847 -30.7847 -30.7268 -30.7268 -30.7235 -30.7235 -30.6602 -30.6602 -30.5620 -30.5620 -30.5244 -30.5244 11.5259 11.5259 12.7821 12.7821 13.2223 13.2223 13.3328 13.3328 13.5235 13.5235 13.5731 13.5731 13.6458 13.6458 15.0416 15.0416 15.5311 15.5311 15.7076 15.7076 16.4008 16.4008 16.5148 16.5148 16.5761 16.5761 17.0391 17.0391 17.2311 17.2311 17.7609 17.7609 17.8692 17.8692 17.9475 17.9475 18.1622 18.1622 18.1848 18.1848 18.2330 18.2330 18.6518 18.6518 23.5429 23.5429 23.6285 23.6285 27.9929 27.9930 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 0.0030 0.0030 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4286 ( 2930 PWs) bands (ev): -66.3470 -66.3470 -66.3227 -66.3227 -66.3039 -66.3039 -35.1903 -35.1903 -35.1424 -35.1424 -35.0810 -35.0810 -30.7762 -30.7762 -30.7013 -30.7013 -30.6808 -30.6808 -30.6728 -30.6728 -30.6199 -30.6199 -30.5358 -30.5358 12.4414 12.4414 13.1046 13.1046 13.2934 13.2934 13.5868 13.5868 14.0710 14.0710 14.1345 14.1345 14.1601 14.1601 14.7481 14.7481 15.1313 15.1313 15.2391 15.2391 15.8829 15.8829 16.2256 16.2256 16.3219 16.3219 16.4963 16.4963 16.6297 16.6297 17.2068 17.2068 17.4590 17.4590 17.5397 17.5397 17.7374 17.7374 18.0145 18.0145 18.2119 18.2119 18.6496 18.6496 25.4219 25.4219 25.5158 25.5158 27.3414 27.3414 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 0.9937 0.9937 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1429 ( 2951 PWs) bands (ev): -66.3605 -66.3605 -66.3079 -66.3079 -66.3054 -66.3054 -35.1868 -35.1868 -35.1806 -35.1806 -35.0461 -35.0461 -30.7951 -30.7951 -30.7447 -30.7447 -30.7336 -30.7336 -30.6532 -30.6532 -30.5364 -30.5364 -30.5146 -30.5146 11.0725 11.0725 12.5407 12.5407 13.1641 13.1641 13.2033 13.2033 13.2183 13.2183 13.3080 13.3080 13.3814 13.3814 15.2045 15.2045 15.4890 15.4890 15.6977 15.6977 16.7318 16.7318 16.8938 16.8938 17.0495 17.0495 17.2510 17.2510 17.5638 17.5638 17.8420 17.8420 17.9841 17.9841 18.1887 18.1887 18.2257 18.2257 18.3700 18.3700 18.5213 18.5213 20.8267 20.8267 20.8935 20.8935 22.5944 22.5944 28.1647 28.1647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 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 0.0000 0.0000 k = 0.0000 0.1429 0.2857 ( 2954 PWs) bands (ev): -66.3535 -66.3535 -66.3143 -66.3143 -66.3059 -66.3059 -35.1855 -35.1855 -35.1643 -35.1643 -35.0644 -35.0644 -30.7784 -30.7784 -30.7351 -30.7351 -30.7155 -30.7155 -30.6529 -30.6529 -30.5736 -30.5736 -30.5276 -30.5276 11.7364 11.7364 12.9185 12.9185 13.3601 13.3601 13.4141 13.4141 13.5639 13.5639 13.6621 13.6621 13.8136 13.8136 14.9357 14.9357 15.5299 15.5299 15.7716 15.7716 16.0725 16.0725 16.3910 16.3910 16.4460 16.4460 16.8492 16.8492 17.1660 17.1660 17.3725 17.3725 17.7815 17.7815 17.8914 17.8914 18.0472 18.0472 18.1097 18.1097 18.4776 18.4776 19.1819 19.1819 22.3508 22.3508 24.1065 24.1065 26.9174 26.9174 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 0.9346 0.9346 0.1261 0.1261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.4286 ( 2953 PWs) bands (ev): -66.3450 -66.3450 -66.3227 -66.3227 -66.3059 -66.3059 -35.1854 -35.1854 -35.1428 -35.1428 -35.0864 -35.0864 -30.7707 -30.7707 -30.7184 -30.7184 -30.6854 -30.6854 -30.6522 -30.6522 -30.6198 -30.6198 -30.5410 -30.5410 12.6267 12.6267 13.2569 13.2569 13.4362 13.4362 13.6734 13.6734 14.0337 14.0337 14.1468 14.1468 14.2922 14.2922 14.7041 14.7041 14.9836 14.9836 15.2424 15.2424 15.6587 15.6587 15.9952 15.9952 16.2997 16.2997 16.5660 16.5660 16.8017 16.8017 17.0438 17.0438 17.4309 17.4309 17.7220 17.7220 17.8753 17.8753 18.0179 18.0179 18.2076 18.2076 18.4737 18.4737 23.8810 23.8810 25.3644 25.3644 25.9291 25.9291 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 0.9919 0.9919 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2857 ( 2959 PWs) bands (ev): -66.3472 -66.3472 -66.3165 -66.3165 -66.3099 -66.3099 -35.1754 -35.1754 -35.1592 -35.1592 -35.0809 -35.0809 -30.7640 -30.7640 -30.7419 -30.7419 -30.7046 -30.7046 -30.6349 -30.6349 -30.6024 -30.6024 -30.5387 -30.5387 12.3187 12.3187 13.2606 13.2606 13.6037 13.6037 13.7202 13.7202 13.7851 13.7851 13.9764 13.9764 14.1114 14.1114 14.6953 14.6953 15.2134 15.2134 15.5284 15.5284 15.9706 15.9706 16.0045 16.0045 16.2972 16.2972 16.3487 16.3487 16.8719 16.8719 17.3833 17.3833 17.4411 17.4411 17.8438 17.8438 17.8918 17.8918 17.9743 17.9743 18.1585 18.1585 20.4141 20.4141 20.5218 20.5218 24.8620 24.8620 25.3972 25.3972 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 0.9997 0.9997 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.4286 ( 2955 PWs) bands (ev): -66.3393 -66.3393 -66.3227 -66.3227 -66.3115 -66.3115 -35.1716 -35.1716 -35.1436 -35.1436 -35.1013 -35.1013 -30.7570 -30.7570 -30.7406 -30.7406 -30.6845 -30.6845 -30.6414 -30.6414 -30.6122 -30.6122 -30.5535 -30.5535 13.0967 13.0967 13.6125 13.6125 13.8025 13.8025 13.8987 13.8987 14.0744 14.0744 14.2452 14.2452 14.4595 14.4595 14.5629 14.5629 14.6821 14.6821 15.2831 15.2831 15.4750 15.4750 15.8333 15.8333 16.2788 16.2788 16.3686 16.3686 16.5206 16.5206 17.0197 17.0197 17.1293 17.1293 17.7009 17.7009 17.7661 17.7661 18.0699 18.0699 18.2694 18.2694 19.0756 19.0756 21.7922 21.7922 23.2031 23.2031 27.0320 27.0320 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 0.7286 0.7286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.4286 ( 2964 PWs) bands (ev): -66.3315 -66.3315 -66.3235 -66.3235 -66.3185 -66.3185 -35.1542 -35.1542 -35.1426 -35.1426 -35.1213 -35.1213 -30.7561 -30.7561 -30.7410 -30.7410 -30.6811 -30.6811 -30.6491 -30.6491 -30.5980 -30.5980 -30.5653 -30.5653 13.5838 13.5838 13.8223 13.8223 13.9346 13.9346 14.1032 14.1032 14.2585 14.2585 14.4361 14.4361 14.4997 14.4997 14.5637 14.5637 14.7972 14.7972 15.1571 15.1571 15.6243 15.6243 15.7251 15.7251 15.9389 15.9389 16.1156 16.1156 16.4961 16.4961 16.6259 16.6259 16.7613 16.7613 17.5984 17.5984 17.6728 17.6728 17.7274 17.7274 19.0514 19.0514 20.1130 20.1130 20.2308 20.2308 21.4911 21.4911 28.5198 28.5198 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 k = 0.1429 0.1429 0.1429 ( 2968 PWs) bands (ev): -66.3580 -66.3580 -66.3079 -66.3079 -66.3079 -66.3079 -35.1809 -35.1809 -35.1805 -35.1805 -35.0526 -35.0526 -30.7890 -30.7890 -30.7447 -30.7447 -30.7263 -30.7263 -30.6515 -30.6515 -30.5518 -30.5518 -30.5165 -30.5165 11.2949 11.2949 12.6713 12.6713 13.2398 13.2398 13.2795 13.2795 13.3037 13.3037 13.4829 13.4829 13.5292 13.5292 15.1059 15.1059 15.5265 15.5265 15.7440 15.7440 16.7308 16.7308 16.7422 16.7422 16.8221 16.8221 16.8851 16.8851 17.2221 17.2221 17.5770 17.5770 17.9401 17.9401 17.9962 17.9962 18.0974 18.0974 18.4585 18.4585 18.4936 18.4936 21.4238 21.4238 21.4708 21.4708 21.5179 21.5179 28.7460 28.7460 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 0.9983 0.9983 0.2627 0.2627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2857 ( 2952 PWs) bands (ev): -66.3513 -66.3513 -66.3145 -66.3145 -66.3078 -66.3078 -35.1809 -35.1809 -35.1639 -35.1639 -35.0701 -35.0701 -30.7767 -30.7767 -30.7390 -30.7390 -30.7089 -30.7089 -30.6460 -30.6460 -30.5858 -30.5858 -30.5277 -30.5277 11.9152 11.9152 13.0063 13.0063 13.4216 13.4216 13.5327 13.5327 13.5943 13.5943 13.7944 13.7944 13.9855 13.9855 14.8867 14.8867 15.5340 15.5340 15.7639 15.7639 15.9034 15.9034 16.1308 16.1308 16.4366 16.4366 16.8354 16.8354 16.8916 16.8916 17.1337 17.1337 17.7183 17.7183 17.7986 17.7986 17.9803 17.9803 18.3299 18.3299 18.4372 18.4372 19.6178 19.6178 22.7091 22.7091 22.7564 22.7564 27.2029 27.2029 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.4286 ( 2951 PWs) bands (ev): -66.3431 -66.3431 -66.3227 -66.3227 -66.3078 -66.3078 -35.1810 -35.1810 -35.1432 -35.1432 -35.0914 -35.0914 -30.7703 -30.7703 -30.7285 -30.7285 -30.6830 -30.6830 -30.6471 -30.6471 -30.6167 -30.6167 -30.5422 -30.5422 12.7346 12.7346 13.2841 13.2841 13.5579 13.5579 13.8557 13.8557 13.9541 13.9541 14.1137 14.1137 14.4712 14.4712 14.7685 14.7685 14.9233 14.9233 15.1197 15.1197 15.6140 15.6140 16.0202 16.0202 16.1935 16.1935 16.5226 16.5226 16.6730 16.6730 16.9904 16.9904 17.6523 17.6523 17.6877 17.6877 17.9579 17.9579 18.0917 18.0917 18.2350 18.2350 18.3953 18.3953 24.0034 24.0034 24.1315 24.1315 25.7700 25.7700 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 0.3514 0.3514 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2857 ( 2952 PWs) bands (ev): -66.3454 -66.3454 -66.3165 -66.3165 -66.3116 -66.3116 -35.1714 -35.1714 -35.1594 -35.1594 -35.0857 -35.0857 -30.7731 -30.7731 -30.7425 -30.7425 -30.6965 -30.6965 -30.6305 -30.6305 -30.6099 -30.6099 -30.5340 -30.5340 12.3954 12.3954 13.1948 13.1948 13.6355 13.6355 13.7052 13.7052 13.8153 13.8153 14.1914 14.1914 14.3105 14.3105 14.8419 14.8419 15.2333 15.2333 15.4364 15.4364 15.7458 15.7458 15.9582 15.9582 16.3783 16.3783 16.4343 16.4343 16.4873 16.4873 17.0756 17.0756 17.5942 17.5942 17.7877 17.7877 17.8505 17.8505 18.2514 18.2514 18.3255 18.3255 20.6173 20.6173 20.6999 20.6999 23.4955 23.4955 25.4520 25.4520 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 k = 0.1429 0.2857 0.4286 ( 2963 PWs) bands (ev): -66.3379 -66.3379 -66.3227 -66.3227 -66.3128 -66.3128 -35.1687 -35.1687 -35.1440 -35.1440 -35.1052 -35.1052 -30.7709 -30.7709 -30.7425 -30.7425 -30.6796 -30.6796 -30.6483 -30.6483 -30.6008 -30.6008 -30.5466 -30.5466 12.9933 12.9933 13.3157 13.3157 13.6956 13.6956 14.0109 14.0109 14.0578 14.0578 14.4375 14.4375 14.5532 14.5532 14.8513 14.8513 14.9820 14.9820 15.1008 15.1008 15.5687 15.5687 16.0402 16.0402 16.0910 16.0910 16.1820 16.1820 16.3962 16.3962 16.9580 16.9580 17.4348 17.4348 17.7416 17.7416 17.9989 17.9989 18.1822 18.1822 18.2046 18.2046 19.0464 19.0464 21.8529 21.8529 23.0810 23.0810 25.4449 25.4449 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 0.9980 0.9980 0.0007 0.0007 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.4286 ( 2964 PWs) bands (ev): -66.3309 -66.3309 -66.3234 -66.3234 -66.3191 -66.3191 -35.1532 -35.1532 -35.1430 -35.1430 -35.1236 -35.1236 -30.7738 -30.7738 -30.7479 -30.7479 -30.6753 -30.6753 -30.6556 -30.6556 -30.5820 -30.5820 -30.5546 -30.5546 13.2072 13.2072 13.3788 13.3788 13.6355 13.6355 13.8576 13.8576 14.4586 14.4586 14.5385 14.5385 14.8795 14.8795 14.9726 14.9726 15.1701 15.1701 15.3127 15.3127 15.6650 15.6650 15.7737 15.7737 15.9188 15.9188 16.0635 16.0635 16.4097 16.4097 16.6472 16.6472 17.1279 17.1279 17.6797 17.6797 17.8483 17.8483 17.9593 17.9593 18.9423 18.9423 20.0653 20.0653 20.1481 20.1481 21.4150 21.4150 26.5131 26.5131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2857 ( 2965 PWs) bands (ev): -66.3406 -66.3406 -66.3164 -66.3164 -66.3164 -66.3164 -35.1606 -35.1606 -35.1596 -35.1596 -35.0990 -35.0990 -30.7848 -30.7848 -30.7484 -30.7484 -30.6837 -30.6837 -30.6400 -30.6400 -30.5993 -30.5993 -30.5309 -30.5309 12.6027 12.6027 13.0744 13.0744 13.6228 13.6228 13.6795 13.6795 14.1180 14.1180 14.5111 14.5111 14.6372 14.6372 15.2408 15.2408 15.2786 15.2786 15.2923 15.2923 15.6308 15.6308 15.8468 15.8468 15.9571 15.9571 16.3659 16.3659 16.4735 16.4735 16.8475 16.8475 17.6549 17.6549 17.7398 17.7398 17.9422 17.9422 18.3702 18.3702 18.4160 18.4160 21.1534 21.1534 21.1824 21.1824 21.2058 21.2058 26.2584 26.2584 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 k = 0.2857 0.2857 0.4286 ( 2971 PWs) bands (ev): -66.3342 -66.3342 -66.3228 -66.3228 -66.3164 -66.3164 -35.1606 -35.1606 -35.1448 -35.1448 -35.1157 -35.1157 -30.7897 -30.7897 -30.7554 -30.7554 -30.6724 -30.6724 -30.6566 -30.6566 -30.5766 -30.5766 -30.5365 -30.5365 12.8584 12.8584 13.0175 13.0175 13.4391 13.4391 13.7056 13.7056 14.3616 14.3616 14.6355 14.6355 14.8343 14.8343 15.3025 15.3025 15.4033 15.4033 15.4719 15.4719 15.6573 15.6573 15.7756 15.7756 15.9067 15.9067 16.2545 16.2545 16.4669 16.4669 16.9136 16.9136 17.7657 17.7657 17.9250 17.9250 18.0413 18.0413 18.2731 18.2731 18.3245 18.3245 19.1952 19.1952 21.6449 21.6449 21.8011 21.8011 25.0833 25.0833 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 0.9564 0.9564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.4286 ( 2976 PWs) bands (ev): -66.3290 -66.3290 -66.3234 -66.3234 -66.3209 -66.3209 -35.1501 -35.1501 -35.1439 -35.1439 -35.1295 -35.1295 -30.7999 -30.7999 -30.7681 -30.7681 -30.6680 -30.6680 -30.6612 -30.6612 -30.5540 -30.5540 -30.5350 -30.5350 12.7166 12.7166 13.0316 13.0316 13.2499 13.2499 13.3802 13.3802 14.6567 14.6567 14.6981 14.6981 15.0676 15.0676 15.2611 15.2611 15.4844 15.4844 15.6078 15.6078 15.6687 15.6687 16.0179 16.0179 16.2946 16.2946 16.4132 16.4132 16.7552 16.7552 17.0143 17.0143 17.6370 17.6370 17.9405 17.9405 18.1706 18.1706 18.2599 18.2599 18.6149 18.6149 19.8569 19.8569 19.8974 19.8974 20.8765 20.8765 25.0942 25.0943 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.4286 ( 2974 PWs) bands (ev): -66.3265 -66.3265 -66.3234 -66.3234 -66.3234 -66.3234 -35.1452 -35.1452 -35.1443 -35.1443 -35.1370 -35.1370 -30.8159 -30.8159 -30.7835 -30.7835 -30.6646 -30.6646 -30.6630 -30.6630 -30.5324 -30.5324 -30.5243 -30.5243 12.4507 12.4507 12.9060 12.9060 13.0280 13.0280 13.0421 13.0421 14.7230 14.7230 14.7756 14.7756 15.0697 15.0697 15.3043 15.3043 15.4902 15.4902 15.5717 15.5717 15.8917 15.8917 15.9061 15.9061 17.1154 17.1154 17.1405 17.1405 17.6088 17.6088 17.8810 17.8810 17.9111 17.9111 18.1082 18.1082 18.1984 18.1984 18.3417 18.3417 18.3820 18.3820 19.4417 19.4417 19.5144 19.5144 19.6811 19.6811 24.9739 24.9739 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 0.1391 0.1391 0.0002 0.0002 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 18.0834 ev ! total energy = -839.61381014 Ry Harris-Foulkes estimate = -839.61381014 Ry estimated scf accuracy < 7.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -265.26051010 Ry hartree contribution = 176.87884160 Ry xc contribution = -123.19781913 Ry ewald contribution = -628.03396254 Ry smearing contrib. (-TS) = -0.00035997 Ry convergence has been achieved in 15 iterations Writing output data file FePd3.save init_run : 0.83s CPU 0.92s WALL ( 1 calls) electrons : 29.54s CPU 30.19s WALL ( 1 calls) Called by init_run: wfcinit : 0.57s CPU 0.61s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 22.94s CPU 23.47s WALL ( 15 calls) sum_band : 5.23s CPU 5.31s WALL ( 15 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.07s CPU 0.07s WALL ( 16 calls) newd : 1.29s CPU 1.31s WALL ( 16 calls) mix_rho : 0.04s CPU 0.04s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.07s WALL ( 620 calls) cegterg : 21.88s CPU 22.23s WALL ( 300 calls) Called by sum_band: sum_band:bec : 1.35s CPU 1.32s WALL ( 300 calls) addusdens : 0.88s CPU 0.88s WALL ( 15 calls) Called by *egterg: h_psi : 12.24s CPU 12.52s WALL ( 928 calls) s_psi : 1.42s CPU 1.39s WALL ( 928 calls) g_psi : 0.02s CPU 0.03s WALL ( 608 calls) cdiaghg : 6.51s CPU 6.57s WALL ( 908 calls) cegterg:over : 0.72s CPU 0.74s WALL ( 608 calls) cegterg:upda : 0.43s CPU 0.49s WALL ( 608 calls) cegterg:last : 0.28s CPU 0.27s WALL ( 300 calls) cdiaghg:chol : 0.35s CPU 0.38s WALL ( 908 calls) cdiaghg:inve : 0.23s CPU 0.22s WALL ( 908 calls) cdiaghg:para : 0.46s CPU 0.42s WALL ( 1816 calls) Called by h_psi: h_psi:vloc : 9.62s CPU 9.86s WALL ( 928 calls) h_psi:vnl : 2.58s CPU 2.61s WALL ( 928 calls) add_vuspsi : 1.41s CPU 1.42s WALL ( 928 calls) General routines calbec : 1.56s CPU 1.61s WALL ( 1228 calls) fft : 0.13s CPU 0.14s WALL ( 480 calls) ffts : 0.01s CPU 0.01s WALL ( 124 calls) fftw : 10.55s CPU 10.83s WALL ( 243568 calls) interpolate : 0.05s CPU 0.05s WALL ( 124 calls) Parallel routines fft_scatter : 5.42s CPU 5.61s WALL ( 244172 calls) PWSCF : 33.19s CPU 34.87s WALL This run was terminated on: 18:15:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=