Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:44: 3 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 66 28 8 2422 683 112 Max 67 29 9 2426 707 115 Sum 2377 1033 305 87271 24837 4067 bravais-lattice index = 14 lattice parameter (alat) = 7.4036 a.u. unit-cell volume = 405.8105 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 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)= 7.403568 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients 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 Mg 10.00 24.30500 Mg( 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 = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 87271 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 24837 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 188, 76) NL pseudopotentials 0.17 Mb ( 94, 116) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2426) G-vector shells 0.00 Mb ( 490) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.87 Mb ( 188, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.27 Mb ( 116, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 63.99793, renormalised to 64.00000 Starting wfc are 70 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 2.4 secs per-process dynamical memory: 27.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.89E-04, avg # of iterations = 1.3 total cpu time spent up to now is 7.2 secs total energy = -905.14032510 Ry Harris-Foulkes estimate = -905.38166253 Ry estimated scf accuracy < 0.31433294 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-04, avg # of iterations = 3.1 total cpu time spent up to now is 10.4 secs total energy = -905.15268558 Ry Harris-Foulkes estimate = -905.48540536 Ry estimated scf accuracy < 0.84120638 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-04, avg # of iterations = 2.1 total cpu time spent up to now is 13.1 secs total energy = -905.29764566 Ry Harris-Foulkes estimate = -905.29823131 Ry estimated scf accuracy < 0.00141489 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-06, avg # of iterations = 4.2 total cpu time spent up to now is 17.0 secs total energy = -905.29823628 Ry Harris-Foulkes estimate = -905.29826599 Ry estimated scf accuracy < 0.00005984 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-08, avg # of iterations = 2.1 total cpu time spent up to now is 19.3 secs total energy = -905.29823913 Ry Harris-Foulkes estimate = -905.29824148 Ry estimated scf accuracy < 0.00000663 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 3.0 total cpu time spent up to now is 22.2 secs total energy = -905.29824021 Ry Harris-Foulkes estimate = -905.29824036 Ry estimated scf accuracy < 0.00000025 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-10, avg # of iterations = 2.0 total cpu time spent up to now is 25.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3071 PWs) bands (ev): -67.3112 -67.3112 -67.2610 -67.2610 -67.2610 -67.2610 -58.0541 -58.0541 -36.1483 -36.1483 -36.1483 -36.1483 -36.0139 -36.0139 -31.7687 -31.7687 -31.7059 -31.7059 -31.7059 -31.7059 -31.6203 -31.6203 -31.5030 -31.5030 -31.5030 -31.5030 -24.9973 -24.9973 -24.7097 -24.7097 -24.7097 -24.7097 9.4514 9.4514 11.4232 11.4232 12.3111 12.3111 12.3148 12.3148 12.3148 12.3148 12.4321 12.4321 12.4321 12.4321 14.8136 14.8136 14.8136 14.8136 15.0015 15.0015 15.9756 15.9756 15.9756 15.9756 16.6198 16.6198 16.8693 16.8693 17.0591 17.0591 17.0591 17.0591 19.2446 19.2446 19.2446 19.2446 19.3939 19.3939 24.8870 24.8870 24.8870 24.8870 26.3707 26.3707 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 0.8787 0.8787 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 0.1667 ( 3074 PWs) bands (ev): -67.3083 -67.3083 -67.2640 -67.2640 -67.2610 -67.2610 -58.0541 -58.0541 -36.1482 -36.1482 -36.1403 -36.1403 -36.0219 -36.0219 -31.7574 -31.7574 -31.7018 -31.7018 -31.6980 -31.6980 -31.6227 -31.6227 -31.5200 -31.5200 -31.5093 -31.5093 -24.9976 -24.9976 -24.7102 -24.7102 -24.7098 -24.7098 9.7647 9.7647 11.6104 11.6104 12.3978 12.3978 12.3980 12.3980 12.4567 12.4567 12.5053 12.5053 12.6494 12.6494 14.7061 14.7061 14.7098 14.7098 14.8951 14.8951 15.7521 15.7521 15.9597 15.9597 16.2692 16.2692 16.4098 16.4098 16.4427 16.4427 17.0002 17.0002 18.0238 18.0238 20.1191 20.1191 20.2193 20.2193 24.8421 24.8421 25.3463 25.3463 27.2893 27.2893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3098 PWs) bands (ev): -67.3007 -67.3007 -67.2716 -67.2716 -67.2610 -67.2610 -58.0542 -58.0542 -36.1481 -36.1481 -36.1199 -36.1199 -36.0425 -36.0425 -31.7383 -31.7383 -31.6786 -31.6786 -31.6778 -31.6778 -31.6312 -31.6312 -31.5657 -31.5657 -31.5229 -31.5229 -24.9983 -24.9983 -24.7114 -24.7114 -24.7102 -24.7102 10.6289 10.6289 12.0544 12.0544 12.3554 12.3554 12.5813 12.5813 12.8413 12.8413 12.9023 12.9023 13.2178 13.2178 14.3990 14.3990 14.4384 14.4384 14.6243 14.6243 15.1778 15.1778 15.3738 15.3738 15.5291 15.5291 15.7922 15.7922 16.0679 16.0679 16.1124 16.1124 16.9959 16.9959 21.7579 21.7579 21.8960 21.8960 24.7214 24.7214 25.1970 25.1970 25.9992 26.0001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3082 PWs) bands (ev): -67.2944 -67.2944 -67.2777 -67.2777 -67.2610 -67.2610 -58.0542 -58.0542 -36.1481 -36.1481 -36.1034 -36.1034 -36.0591 -36.0591 -31.7325 -31.7325 -31.6597 -31.6597 -31.6429 -31.6429 -31.6307 -31.6307 -31.6211 -31.6211 -31.5302 -31.5302 -24.9986 -24.9986 -24.7120 -24.7120 -24.7103 -24.7103 11.5466 11.5466 11.9120 11.9120 12.4046 12.4046 12.6910 12.6910 13.1678 13.1678 13.3064 13.3064 13.6248 13.6248 14.0295 14.0295 14.1787 14.1787 14.4600 14.4600 14.6304 14.6304 15.1589 15.1589 15.1757 15.1757 15.2336 15.2336 15.3856 15.3856 16.0894 16.0894 16.9941 16.9941 23.2253 23.2253 23.5586 23.5586 24.2712 24.2712 24.3697 24.3697 24.6619 24.6619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3077 PWs) bands (ev): -67.3055 -67.3055 -67.2652 -67.2652 -67.2625 -67.2625 -58.0542 -58.0542 -36.1440 -36.1440 -36.1372 -36.1372 -36.0295 -36.0295 -31.7479 -31.7479 -31.7017 -31.7017 -31.6895 -31.6895 -31.6218 -31.6218 -31.5373 -31.5373 -31.5132 -31.5132 -24.9979 -24.9979 -24.7106 -24.7106 -24.7101 -24.7101 10.0653 10.0653 11.7911 11.7911 12.4392 12.4392 12.5254 12.5254 12.5860 12.5860 12.6558 12.6558 12.7806 12.7806 14.3577 14.3577 14.7032 14.7032 15.0159 15.0159 15.5580 15.5580 15.6643 15.6643 15.8711 15.8711 16.0981 16.0981 16.3002 16.3002 16.7487 16.7487 18.5369 18.5369 19.1558 19.1558 20.8628 20.8628 25.0312 25.0312 25.7980 25.7980 26.3299 26.3299 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3101 PWs) bands (ev): -67.2982 -67.2982 -67.2718 -67.2718 -67.2631 -67.2631 -58.0542 -58.0542 -36.1425 -36.1425 -36.1196 -36.1196 -36.0492 -36.0492 -31.7313 -31.7313 -31.6910 -31.6910 -31.6707 -31.6707 -31.6195 -31.6195 -31.5758 -31.5758 -31.5275 -31.5275 -24.9984 -24.9984 -24.7115 -24.7115 -24.7104 -24.7104 10.8931 10.8931 12.2258 12.2258 12.5280 12.5280 12.6430 12.6430 12.8984 12.8984 13.0325 13.0325 13.2568 13.2568 13.9916 13.9916 14.3682 14.3682 14.7478 14.7478 14.9294 14.9294 15.2398 15.2398 15.3936 15.3936 15.7182 15.7182 15.9486 15.9486 16.6273 16.6273 16.8718 16.8718 20.2915 20.2915 22.3625 22.3625 23.5483 23.5483 25.1626 25.1626 26.3648 26.3648 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 0.8059 0.8059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3084 PWs) bands (ev): -67.2922 -67.2922 -67.2777 -67.2777 -67.2631 -67.2631 -58.0542 -58.0542 -36.1424 -36.1424 -36.1038 -36.1038 -36.0653 -36.0653 -31.7262 -31.7262 -31.6807 -31.6807 -31.6415 -31.6415 -31.6300 -31.6300 -31.6023 -31.6023 -31.5371 -31.5371 -24.9986 -24.9986 -24.7119 -24.7119 -24.7106 -24.7106 11.8124 11.8124 12.0616 12.0616 12.5920 12.5920 12.8096 12.8096 13.1025 13.1025 13.2343 13.2343 13.6381 13.6381 13.7830 13.7830 14.1326 14.1326 14.3066 14.3066 14.6737 14.6737 15.0287 15.0287 15.2768 15.2768 15.4020 15.4020 15.8331 15.8331 16.0253 16.0253 16.6129 16.6129 21.6423 21.6423 21.9484 21.9484 23.9622 23.9622 24.5740 24.5740 25.1477 25.1477 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 0.9232 0.9232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3129 PWs) bands (ev): -67.2919 -67.2919 -67.2735 -67.2735 -67.2678 -67.2678 -58.0542 -58.0542 -36.1305 -36.1305 -36.1157 -36.1157 -36.0666 -36.0666 -31.7166 -31.7166 -31.7019 -31.7019 -31.6612 -31.6612 -31.6031 -31.6031 -31.5955 -31.5955 -31.5401 -31.5401 -24.9987 -24.9987 -24.7117 -24.7117 -24.7109 -24.7109 11.5917 11.5917 12.5853 12.5853 12.7949 12.7949 12.8943 12.8943 13.1136 13.1136 13.2713 13.2713 13.4496 13.4496 13.5484 13.5484 13.7198 13.7198 14.7682 14.7682 14.9143 14.9143 15.0948 15.0948 15.3004 15.3004 15.4800 15.4800 15.7438 15.7438 16.0674 16.0674 17.3410 17.3410 18.8399 18.8399 21.3173 21.3173 23.6310 23.6310 25.5194 25.5194 26.6959 26.6959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3114 PWs) bands (ev): -67.2861 -67.2861 -67.2777 -67.2777 -67.2693 -67.2693 -58.0542 -58.0542 -36.1266 -36.1266 -36.1047 -36.1047 -36.0821 -36.0821 -31.7120 -31.7120 -31.7028 -31.7028 -31.6440 -31.6440 -31.6293 -31.6293 -31.5796 -31.5796 -31.5518 -31.5518 -24.9987 -24.9987 -24.7118 -24.7118 -24.7111 -24.7111 12.3981 12.3981 12.4264 12.4264 12.9077 12.9077 13.0450 13.0450 13.1051 13.1051 13.1623 13.1623 13.5294 13.5294 13.5888 13.5888 14.1293 14.1293 14.2353 14.2353 14.7099 14.7099 15.0254 15.0254 15.1801 15.1801 15.4157 15.4157 15.8648 15.8648 15.9710 15.9710 16.6101 16.6101 19.5432 19.5432 19.7982 19.7982 25.1810 25.1810 25.2853 25.2853 25.7808 25.7808 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 0.9364 0.9364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3136 PWs) bands (ev): -67.2777 -67.2777 -67.2777 -67.2777 -67.2777 -67.2777 -58.0542 -58.0542 -36.1057 -36.1057 -36.1047 -36.1047 -36.1040 -36.1040 -31.7132 -31.7132 -31.7007 -31.7007 -31.6461 -31.6461 -31.6296 -31.6296 -31.5714 -31.5714 -31.5594 -31.5594 -24.9988 -24.9988 -24.7119 -24.7119 -24.7113 -24.7113 12.6666 12.6666 12.7118 12.7118 12.7144 12.7144 13.0733 13.0733 13.2759 13.2759 13.4996 13.4996 13.5162 13.5162 13.6641 13.6641 14.1434 14.1434 14.2458 14.2458 14.8308 14.8308 14.8404 14.8404 14.8615 14.8615 15.4817 15.4817 15.4890 15.4890 15.9729 15.9729 17.0860 17.0860 18.6854 18.6854 18.7393 18.7393 25.9610 25.9610 25.9685 25.9685 26.2908 26.2908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3092 PWs) bands (ev): -67.3029 -67.3029 -67.2652 -67.2652 -67.2652 -67.2652 -58.0542 -58.0542 -36.1374 -36.1374 -36.1371 -36.1371 -36.0367 -36.0367 -31.7421 -31.7421 -31.7024 -31.7024 -31.6811 -31.6811 -31.6185 -31.6185 -31.5543 -31.5543 -31.5148 -31.5148 -24.9981 -24.9981 -24.7109 -24.7109 -24.7103 -24.7103 10.3455 10.3455 11.9396 11.9396 12.4914 12.4914 12.6296 12.6296 12.6637 12.6637 12.8629 12.8629 12.9222 12.9222 14.0876 14.0876 14.8023 14.8023 14.9003 14.9003 15.4553 15.4553 15.5043 15.5043 15.6580 15.6580 15.7604 15.7604 15.8704 15.8704 16.8187 16.8187 19.0062 19.0062 19.6259 19.6259 19.6404 19.6404 25.9437 25.9437 25.9798 25.9798 26.3748 26.3748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3113 PWs) bands (ev): -67.2961 -67.2961 -67.2720 -67.2720 -67.2651 -67.2651 -58.0542 -58.0542 -36.1375 -36.1375 -36.1195 -36.1195 -36.0553 -36.0553 -31.7312 -31.7312 -31.6979 -31.6979 -31.6635 -31.6635 -31.6110 -31.6110 -31.5864 -31.5864 -31.5266 -31.5266 -24.9985 -24.9985 -24.7115 -24.7115 -24.7106 -24.7106 11.1085 11.1085 12.2485 12.2485 12.6354 12.6354 12.7836 12.7836 12.9921 12.9921 13.0705 13.0705 13.4155 13.4155 13.9152 13.9152 14.3273 14.3273 14.3972 14.3972 15.0122 15.0122 15.2024 15.2024 15.3268 15.3268 15.5782 15.5782 15.7593 15.7593 16.6531 16.6531 17.2740 17.2740 20.5725 20.5725 20.6423 20.6423 23.8246 23.8246 24.2751 24.2751 27.0319 27.1273 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 0.3845 0.3845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3124 PWs) bands (ev): -67.2903 -67.2903 -67.2777 -67.2777 -67.2651 -67.2651 -58.0542 -58.0542 -36.1376 -36.1376 -36.1043 -36.1043 -36.0709 -36.0709 -31.7272 -31.7272 -31.6922 -31.6922 -31.6402 -31.6402 -31.6316 -31.6316 -31.5897 -31.5897 -31.5375 -31.5375 -24.9987 -24.9987 -24.7119 -24.7119 -24.7108 -24.7108 11.9477 11.9477 12.1178 12.1178 12.7073 12.7073 12.8029 12.8029 13.1108 13.1108 13.5149 13.5149 13.6172 13.6172 13.7334 13.7334 13.9661 13.9661 14.0421 14.0421 14.9183 14.9183 15.2130 15.2130 15.2654 15.2654 15.4945 15.4945 15.7579 15.7579 16.0609 16.0609 16.5413 16.5413 21.4444 21.4444 21.6100 21.6100 22.6236 22.6236 23.0495 23.0495 27.4542 27.4542 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3121 PWs) bands (ev): -67.2903 -67.2903 -67.2736 -67.2736 -67.2693 -67.2693 -58.0542 -58.0542 -36.1269 -36.1269 -36.1160 -36.1160 -36.0712 -36.0712 -31.7303 -31.7303 -31.7055 -31.7055 -31.6528 -31.6528 -31.6147 -31.6147 -31.5834 -31.5834 -31.5316 -31.5316 -24.9985 -24.9985 -24.7116 -24.7116 -24.7109 -24.7109 11.6527 11.6527 12.2441 12.2441 12.8300 12.8300 12.9889 12.9889 13.0805 13.0805 13.4783 13.4783 13.6268 13.6268 13.9108 13.9108 13.9280 13.9280 14.2769 14.2769 14.9463 14.9463 15.0790 15.0790 15.2322 15.2322 15.3609 15.3609 15.7022 15.7022 16.4743 16.4743 17.6894 17.6894 18.8433 18.8433 20.7574 20.7574 22.6000 22.6000 24.7936 24.7936 25.4003 25.4003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3100 PWs) bands (ev): -67.2849 -67.2849 -67.2777 -67.2777 -67.2704 -67.2704 -58.0541 -58.0541 -36.1242 -36.1242 -36.1052 -36.1052 -36.0856 -36.0856 -31.7294 -31.7294 -31.7083 -31.7083 -31.6408 -31.6408 -31.6326 -31.6326 -31.5676 -31.5676 -31.5403 -31.5403 -24.9985 -24.9985 -24.7116 -24.7116 -24.7110 -24.7110 12.1143 12.1143 12.2578 12.2578 12.5803 12.5803 13.1012 13.1012 13.2327 13.2327 13.5574 13.5574 13.8390 13.8390 13.9077 13.9077 14.0383 14.0383 14.1494 14.1494 14.7391 14.7391 15.0275 15.0275 15.2750 15.2750 15.4606 15.4606 15.9717 15.9717 16.3541 16.3541 16.5831 16.5831 19.5506 19.5506 19.6613 19.6613 23.3868 23.3868 23.4642 23.4642 26.2652 26.2652 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 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3124 PWs) bands (ev): -67.2777 -67.2777 -67.2777 -67.2777 -67.2777 -67.2777 -58.0542 -58.0542 -36.1060 -36.1060 -36.1054 -36.1054 -36.1048 -36.1048 -31.7309 -31.7309 -31.7145 -31.7145 -31.6413 -31.6413 -31.6332 -31.6332 -31.5530 -31.5530 -31.5466 -31.5466 -24.9985 -24.9985 -24.7116 -24.7116 -24.7112 -24.7112 12.0630 12.0630 12.5222 12.5222 12.5511 12.5511 12.8020 12.8020 13.5753 13.5753 13.5925 13.5925 13.9351 13.9351 14.1158 14.1158 14.2818 14.2818 14.3447 14.3447 14.4421 14.4421 15.1385 15.1385 15.1540 15.1540 15.4657 15.4657 15.9218 15.9218 16.3318 16.3318 17.0642 17.0642 18.5094 18.5094 18.5646 18.5646 24.3231 24.3231 24.3840 24.3840 24.8769 24.8769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3085 PWs) bands (ev): -67.2860 -67.2860 -67.2734 -67.2734 -67.2734 -67.2734 -58.0541 -58.0541 -36.1170 -36.1170 -36.1165 -36.1165 -36.0833 -36.0833 -31.7454 -31.7454 -31.7190 -31.7190 -31.6433 -31.6433 -31.6280 -31.6280 -31.5590 -31.5590 -31.5234 -31.5234 -24.9982 -24.9982 -24.7114 -24.7114 -24.7108 -24.7108 11.7595 11.7595 11.9734 11.9734 12.7191 12.7191 12.7369 12.7369 13.5349 13.5349 13.6037 13.6037 13.7564 13.7564 14.3129 14.3129 14.3672 14.3672 14.5434 14.5434 14.7177 14.7177 15.0816 15.0816 15.1690 15.1690 15.5067 15.5067 15.6431 15.6431 16.7063 16.7063 18.2617 18.2617 18.8226 18.8226 18.8608 18.8608 22.8989 22.8989 22.9499 22.9499 23.7566 23.7566 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 0.0124 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3116 PWs) bands (ev): -67.2819 -67.2819 -67.2777 -67.2777 -67.2734 -67.2734 -58.0541 -58.0541 -36.1171 -36.1171 -36.1062 -36.1062 -36.0949 -36.0949 -31.7499 -31.7499 -31.7273 -31.7273 -31.6378 -31.6378 -31.6352 -31.6352 -31.5428 -31.5428 -31.5252 -31.5252 -24.9982 -24.9982 -24.7113 -24.7113 -24.7109 -24.7109 11.6989 11.6989 12.1577 12.1577 12.3704 12.3704 12.6835 12.6835 13.5642 13.5642 13.7108 13.7108 14.1709 14.1709 14.2196 14.2196 14.3908 14.3908 14.6712 14.6712 14.8731 14.8731 15.1924 15.1924 15.2143 15.2143 15.7647 15.7647 16.5176 16.5176 16.5766 16.5766 16.6401 16.6401 18.8190 18.8190 18.9978 18.9978 22.2385 22.2385 22.5192 22.5192 24.5320 24.5320 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 0.9942 0.9942 0.6187 0.6187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3108 PWs) bands (ev): -67.2776 -67.2776 -67.2776 -67.2776 -67.2776 -67.2776 -58.0541 -58.0541 -36.1068 -36.1068 -36.1067 -36.1067 -36.1063 -36.1063 -31.7574 -31.7574 -31.7371 -31.7371 -31.6372 -31.6372 -31.6356 -31.6356 -31.5259 -31.5259 -31.5245 -31.5245 -24.9979 -24.9979 -24.7110 -24.7110 -24.7109 -24.7109 11.5427 11.5427 12.2739 12.2739 12.2810 12.2810 12.3362 12.3362 13.6891 13.6891 13.7475 13.7475 14.0469 14.0469 14.6182 14.6182 14.7122 14.7122 14.7171 14.7171 14.9028 14.9028 15.3808 15.3808 15.7622 15.7622 15.8164 15.8164 16.4528 16.4528 16.9760 16.9760 17.1601 17.1601 17.8583 17.8583 17.9137 17.9137 22.6772 22.6772 22.7787 22.7787 23.5128 23.5128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3112 PWs) bands (ev): -67.2776 -67.2776 -67.2776 -67.2776 -67.2776 -67.2776 -58.0541 -58.0541 -36.1075 -36.1075 -36.1071 -36.1071 -36.1071 -36.1071 -31.7685 -31.7685 -31.7468 -31.7468 -31.6361 -31.6361 -31.6361 -31.6361 -31.5146 -31.5146 -31.5146 -31.5146 -24.9977 -24.9977 -24.7108 -24.7108 -24.7108 -24.7108 11.3617 11.3617 12.1654 12.1654 12.1663 12.1663 12.1663 12.1663 13.7162 13.7162 13.7162 13.7162 13.9916 13.9916 14.8948 14.8948 14.9561 14.9561 14.9561 14.9561 15.3573 15.3573 15.3573 15.3573 16.5699 16.5699 16.7229 16.7229 16.7229 16.7229 16.8088 16.8088 16.8088 16.8088 17.0130 17.0130 17.7072 17.7072 22.0833 22.0833 22.2508 22.2508 22.2508 22.2508 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 0.9965 0.9965 0.0037 0.0037 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.6467 ev ! total energy = -905.29824026 Ry Harris-Foulkes estimate = -905.29824026 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -357.73818397 Ry hartree contribution = 211.52541179 Ry xc contribution = -110.32655098 Ry ewald contribution = -648.75850376 Ry smearing contrib. (-TS) = -0.00041334 Ry convergence has been achieved in 7 iterations Writing output data file MgPd3.save init_run : 0.91s CPU 0.98s WALL ( 1 calls) electrons : 22.30s CPU 22.70s WALL ( 1 calls) Called by init_run: wfcinit : 0.68s CPU 0.71s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 18.68s CPU 19.00s WALL ( 8 calls) sum_band : 3.16s CPU 3.19s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.03s WALL ( 8 calls) newd : 0.44s CPU 0.46s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 340 calls) cegterg : 18.17s CPU 18.47s WALL ( 160 calls) Called by sum_band: sum_band:bec : 0.52s CPU 0.55s WALL ( 160 calls) addusdens : 0.28s CPU 0.29s WALL ( 8 calls) Called by *egterg: h_psi : 11.56s CPU 11.79s WALL ( 599 calls) s_psi : 0.56s CPU 0.58s WALL ( 599 calls) g_psi : 0.02s CPU 0.02s WALL ( 419 calls) cdiaghg : 5.03s CPU 5.09s WALL ( 559 calls) cegterg:over : 0.68s CPU 0.59s WALL ( 419 calls) cegterg:upda : 0.34s CPU 0.40s WALL ( 419 calls) cegterg:last : 0.13s CPU 0.18s WALL ( 160 calls) cdiaghg:chol : 0.26s CPU 0.30s WALL ( 559 calls) cdiaghg:inve : 0.18s CPU 0.19s WALL ( 559 calls) cdiaghg:para : 0.33s CPU 0.35s WALL ( 1118 calls) Called by h_psi: h_psi:vloc : 10.15s CPU 10.36s WALL ( 599 calls) h_psi:vnl : 1.38s CPU 1.40s WALL ( 599 calls) add_vuspsi : 0.66s CPU 0.72s WALL ( 599 calls) General routines calbec : 0.94s CPU 0.87s WALL ( 759 calls) fft : 0.08s CPU 0.07s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 11.14s CPU 11.36s WALL ( 151776 calls) interpolate : 0.03s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 4.04s CPU 4.20s WALL ( 152082 calls) PWSCF : 25.61s CPU 26.97s WALL This run was terminated on: 20:44:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=