Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:47:42 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 53 33 9 1791 857 135 Max 54 34 10 1796 869 140 Sum 1941 1201 349 64589 31103 4945 bravais-lattice index = 14 lattice parameter (alat) = 7.9671 a.u. unit-cell volume = 505.7062 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 7.967085 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Mg 10.00 24.30500 Mg( 1.00) N 5.00 14.00670 N( 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: 64589 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 31103 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 240, 68) NL pseudopotentials 0.18 Mb ( 120, 98) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1794) G-vector shells 0.00 Mb ( 405) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.00 Mb ( 240, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.20 Mb ( 98, 2, 68) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000021 0.000000 Initial potential from superposition of free atoms starting charge 55.99722, renormalised to 56.00000 Starting wfc are 62 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 1.9 secs per-process dynamical memory: 17.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 4.7 secs total energy = -546.97316809 Ry Harris-Foulkes estimate = -547.94458112 Ry estimated scf accuracy < 1.32338492 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 3.8 total cpu time spent up to now is 7.5 secs total energy = -547.22509923 Ry Harris-Foulkes estimate = -548.01264715 Ry estimated scf accuracy < 1.69388265 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 2.4 total cpu time spent up to now is 9.6 secs total energy = -547.55927874 Ry Harris-Foulkes estimate = -547.58380909 Ry estimated scf accuracy < 0.05595373 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-05, avg # of iterations = 3.0 total cpu time spent up to now is 12.0 secs total energy = -547.57102532 Ry Harris-Foulkes estimate = -547.57181514 Ry estimated scf accuracy < 0.00462433 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-06, avg # of iterations = 3.0 total cpu time spent up to now is 14.5 secs total energy = -547.57140982 Ry Harris-Foulkes estimate = -547.57161704 Ry estimated scf accuracy < 0.00045571 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-07, avg # of iterations = 2.8 total cpu time spent up to now is 16.7 secs total energy = -547.57145932 Ry Harris-Foulkes estimate = -547.57146217 Ry estimated scf accuracy < 0.00000704 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 3.6 total cpu time spent up to now is 19.5 secs total energy = -547.57146266 Ry Harris-Foulkes estimate = -547.57146285 Ry estimated scf accuracy < 0.00000052 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-10, avg # of iterations = 2.1 total cpu time spent up to now is 21.5 secs total energy = -547.57146268 Ry Harris-Foulkes estimate = -547.57146271 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-10, avg # of iterations = 2.3 total cpu time spent up to now is 23.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3887 PWs) bands (ev): -67.0852 -67.0852 -67.0769 -67.0769 -67.0769 -67.0769 -34.0500 -34.0500 -34.0500 -34.0500 -34.0266 -34.0266 -33.7922 -33.7922 -33.7922 -33.7922 -33.7846 -33.7846 -33.7012 -33.7012 -33.6693 -33.6693 -33.6693 -33.6693 -17.2952 -17.2952 -16.8420 -16.8420 -16.8420 -16.8420 -5.1397 -5.1397 0.2710 0.2710 0.2710 0.2710 0.2771 0.2771 1.2978 1.2978 1.2978 1.2978 1.3275 1.3275 2.3994 2.3994 2.4383 2.4383 2.4383 2.4383 6.2770 6.2770 6.2889 6.2889 6.2889 6.2889 10.0795 10.0795 15.0029 15.0029 15.0029 15.0029 15.8997 15.8997 15.8997 15.8997 17.5527 17.5527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3855 PWs) bands (ev): -67.0848 -67.0848 -67.0774 -67.0774 -67.0769 -67.0769 -34.0501 -34.0501 -34.0486 -34.0486 -34.0282 -34.0282 -33.7923 -33.7923 -33.7916 -33.7916 -33.7851 -33.7851 -33.6996 -33.6996 -33.6718 -33.6718 -33.6698 -33.6698 -17.2622 -17.2622 -16.8657 -16.8657 -16.8331 -16.8331 -5.1455 -5.1455 0.3486 0.3486 0.3525 0.3525 0.3792 0.3792 1.2411 1.2411 1.2564 1.2564 1.2806 1.2806 2.3071 2.3071 2.3766 2.3766 2.3993 2.3993 5.8913 5.8913 6.1969 6.1969 6.2052 6.2052 10.6153 10.6153 15.0959 15.0959 15.3338 15.3338 16.0474 16.0474 16.0494 16.0494 16.0938 16.0938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3884 PWs) bands (ev): -67.0835 -67.0835 -67.0786 -67.0786 -67.0769 -67.0769 -34.0506 -34.0506 -34.0449 -34.0449 -34.0322 -34.0322 -33.7926 -33.7926 -33.7905 -33.7905 -33.7867 -33.7867 -33.6954 -33.6954 -33.6781 -33.6781 -33.6708 -33.6708 -17.1777 -17.1777 -16.9316 -16.9316 -16.8155 -16.8155 -5.1582 -5.1582 0.5579 0.5579 0.5633 0.5633 0.6570 0.6570 1.1120 1.1120 1.1138 1.1138 1.1414 1.1414 2.0270 2.0270 2.2977 2.2977 2.3271 2.3271 5.2460 5.2460 6.0353 6.0353 6.0446 6.0446 11.7829 11.7829 14.5076 14.5076 16.1595 16.1595 16.3158 16.3158 16.3218 16.3219 16.6163 17.7270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3868 PWs) bands (ev): -67.0825 -67.0825 -67.0797 -67.0797 -67.0768 -67.0768 -34.0507 -34.0507 -34.0415 -34.0415 -34.0358 -34.0358 -33.7927 -33.7927 -33.7890 -33.7890 -33.7881 -33.7881 -33.6912 -33.6912 -33.6833 -33.6833 -33.6714 -33.6714 -17.1052 -17.1052 -16.9948 -16.9948 -16.8066 -16.8066 -5.1649 -5.1649 0.7732 0.7732 0.7962 0.7962 0.8674 0.8674 0.9075 0.9075 0.9391 0.9391 1.0706 1.0706 1.8197 1.8197 2.2632 2.2632 2.2946 2.2946 4.9648 4.9648 5.9577 5.9577 5.9674 5.9674 12.8948 12.8948 13.4907 13.4907 16.4355 16.4355 16.4442 16.4442 16.7526 16.7526 17.0368 17.0368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3868 PWs) bands (ev): -67.0843 -67.0843 -67.0776 -67.0776 -67.0771 -67.0771 -34.0500 -34.0500 -34.0479 -34.0479 -34.0295 -34.0295 -33.7940 -33.7940 -33.7910 -33.7910 -33.7845 -33.7845 -33.6987 -33.6987 -33.6746 -33.6746 -33.6692 -33.6692 -17.2308 -17.2308 -16.8704 -16.8704 -16.8414 -16.8414 -5.1442 -5.1442 0.4103 0.4103 0.4252 0.4252 0.4316 0.4316 1.0959 1.0959 1.2346 1.2346 1.3381 1.3381 2.1090 2.1090 2.3402 2.3402 2.4588 2.4588 5.6872 5.6872 6.0868 6.0868 6.1171 6.1171 11.0526 11.0526 15.2709 15.2709 15.3581 15.3581 16.1598 16.1598 16.2672 16.2672 16.2729 16.2729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3881 PWs) bands (ev): -67.0831 -67.0831 -67.0787 -67.0787 -67.0772 -67.0772 -34.0504 -34.0504 -34.0452 -34.0452 -34.0330 -34.0330 -33.7958 -33.7958 -33.7910 -33.7910 -33.7832 -33.7832 -33.6963 -33.6963 -33.6796 -33.6796 -33.6693 -33.6693 -17.1506 -17.1506 -16.9250 -16.9250 -16.8301 -16.8301 -5.1426 -5.1426 0.5302 0.5302 0.6133 0.6133 0.6249 0.6249 0.9018 0.9018 1.1212 1.1212 1.3527 1.3527 1.7980 1.7980 2.2532 2.2532 2.4530 2.4530 5.2949 5.2949 5.9222 5.9222 5.9542 5.9542 12.0912 12.0912 14.6216 14.6216 15.7828 15.7828 16.4121 16.4121 16.6599 16.6599 16.6961 16.6961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3874 PWs) bands (ev): -67.0821 -67.0821 -67.0796 -67.0796 -67.0772 -67.0772 -34.0506 -34.0506 -34.0427 -34.0427 -34.0358 -34.0358 -33.7964 -33.7964 -33.7911 -33.7911 -33.7826 -33.7826 -33.6943 -33.6943 -33.6825 -33.6825 -33.6696 -33.6696 -17.0808 -17.0808 -16.9847 -16.9847 -16.8218 -16.8218 -5.1424 -5.1424 0.6300 0.6300 0.7214 0.7214 0.8209 0.8209 0.8380 0.8380 0.9487 0.9487 1.3463 1.3463 1.5978 1.5978 2.2126 2.2126 2.4337 2.4337 5.1207 5.1207 5.8472 5.8472 5.8755 5.8755 13.2454 13.2454 13.5171 13.5171 16.0019 16.0019 16.5179 16.5179 16.9269 16.9269 16.9728 16.9728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3846 PWs) bands (ev): -67.0820 -67.0820 -67.0789 -67.0789 -67.0780 -67.0780 -34.0504 -34.0504 -34.0448 -34.0448 -34.0350 -34.0350 -33.7996 -33.7996 -33.7914 -33.7914 -33.7795 -33.7795 -33.6978 -33.6978 -33.6816 -33.6816 -33.6671 -33.6671 -17.0814 -17.0814 -16.9264 -16.9264 -16.8595 -16.8595 -5.1122 -5.1122 0.4812 0.4812 0.5505 0.5505 0.7449 0.7449 0.7891 0.7891 1.0959 1.0959 1.4606 1.4606 1.5262 1.5262 2.1298 2.1298 2.5758 2.5758 5.3772 5.3772 5.7266 5.7266 5.7848 5.7848 12.8409 12.8409 14.5973 14.5973 15.4669 15.4669 16.6127 16.6127 16.6461 16.6461 16.7487 16.7487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3874 PWs) bands (ev): -67.0810 -67.0810 -67.0796 -67.0796 -67.0782 -67.0782 -34.0507 -34.0507 -34.0441 -34.0441 -34.0365 -34.0365 -33.8011 -33.8011 -33.7917 -33.7917 -33.7781 -33.7781 -33.6987 -33.6987 -33.6826 -33.6826 -33.6663 -33.6663 -17.0178 -17.0178 -16.9643 -16.9643 -16.8660 -16.8660 -5.0974 -5.0974 0.4252 0.4252 0.6047 0.6047 0.6630 0.6630 0.9554 0.9554 1.0008 1.0008 1.2943 1.2943 1.5867 1.5867 2.0642 2.0642 2.6123 2.6123 5.4131 5.4131 5.6434 5.6434 5.7018 5.7018 13.5260 13.5260 14.1289 14.1289 15.4474 15.4474 16.4213 16.4213 16.7199 16.7199 16.8936 16.8936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3900 PWs) bands (ev): -67.0796 -67.0796 -67.0796 -67.0796 -67.0796 -67.0796 -34.0511 -34.0511 -34.0443 -34.0443 -34.0372 -34.0372 -33.8029 -33.8029 -33.7919 -33.7919 -33.7765 -33.7765 -33.7004 -33.7004 -33.6829 -33.6829 -33.6649 -33.6649 -16.9545 -16.9545 -16.9538 -16.9538 -16.9204 -16.9204 -5.0749 -5.0749 0.3818 0.3818 0.5389 0.5389 0.5692 0.5692 1.0262 1.0262 1.0289 1.0289 1.1714 1.1714 1.6702 1.6702 1.9763 1.9763 2.6799 2.6799 5.5516 5.5516 5.5528 5.5528 5.6161 5.6161 13.4999 13.4999 15.2613 15.2613 15.2667 15.2667 15.2715 15.2715 16.8673 16.8673 16.8673 16.8673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3881 PWs) bands (ev): -67.0838 -67.0838 -67.0776 -67.0776 -67.0776 -67.0776 -34.0500 -34.0500 -34.0475 -34.0475 -34.0307 -34.0307 -33.7971 -33.7971 -33.7887 -33.7887 -33.7840 -33.7840 -33.6988 -33.6988 -33.6761 -33.6761 -33.6688 -33.6688 -17.2011 -17.2011 -16.8615 -16.8615 -16.8613 -16.8613 -5.1355 -5.1355 0.4233 0.4233 0.4327 0.4327 0.4723 0.4723 1.1231 1.1231 1.1299 1.1299 1.3952 1.3952 1.8958 1.8958 2.4191 2.4191 2.4393 2.4393 5.4972 5.4972 6.0574 6.0574 6.0636 6.0636 11.4062 11.4062 15.3087 15.3087 15.3089 15.3089 16.1982 16.1982 16.4411 16.4411 16.4435 16.4435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3875 PWs) bands (ev): -67.0827 -67.0827 -67.0787 -67.0787 -67.0775 -67.0775 -34.0504 -34.0504 -34.0457 -34.0457 -34.0335 -34.0335 -33.8003 -33.8003 -33.7876 -33.7876 -33.7824 -33.7824 -33.6987 -33.6987 -33.6783 -33.6783 -33.6687 -33.6687 -17.1254 -17.1254 -16.9176 -16.9176 -16.8433 -16.8433 -5.1191 -5.1191 0.4380 0.4380 0.4839 0.4839 0.5667 0.5667 1.0318 1.0318 1.1636 1.1636 1.4181 1.4181 1.5681 1.5681 2.3672 2.3672 2.4535 2.4535 5.2847 5.2847 5.8299 5.8299 6.0027 6.0027 12.3128 12.3128 14.6755 14.6755 15.3428 15.3428 16.3759 16.3759 16.7557 16.7557 16.9182 16.9182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3850 PWs) bands (ev): -67.0817 -67.0817 -67.0796 -67.0796 -67.0775 -67.0775 -34.0507 -34.0507 -34.0442 -34.0442 -34.0354 -34.0354 -33.8014 -33.8014 -33.7876 -33.7876 -33.7814 -33.7814 -33.6987 -33.6987 -33.6792 -33.6792 -33.6687 -33.6687 -17.0586 -17.0586 -16.9746 -16.9746 -16.8342 -16.8342 -5.1114 -5.1114 0.4278 0.4278 0.5236 0.5236 0.6520 0.6520 1.0220 1.0220 1.1771 1.1771 1.3721 1.3721 1.4149 1.4149 2.3353 2.3353 2.4392 2.4392 5.2567 5.2567 5.6595 5.6595 5.9719 5.9719 13.4607 13.4607 13.5339 13.5339 15.3910 15.3910 16.6129 16.6129 16.8419 16.8419 17.1665 17.1665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3864 PWs) bands (ev): -67.0817 -67.0817 -67.0789 -67.0789 -67.0782 -67.0782 -34.0508 -34.0508 -34.0464 -34.0464 -34.0346 -34.0346 -33.8050 -33.8050 -33.7863 -33.7863 -33.7797 -33.7797 -33.7027 -33.7027 -33.6770 -33.6770 -33.6671 -33.6671 -17.0614 -17.0614 -16.9170 -16.9170 -16.8689 -16.8689 -5.0719 -5.0719 0.2881 0.2881 0.3393 0.3393 0.4838 0.4838 1.1448 1.1448 1.2269 1.2269 1.2617 1.2617 1.5351 1.5351 2.3198 2.3198 2.5648 2.5648 5.3362 5.3362 5.7910 5.7910 5.8935 5.8935 12.9094 12.9094 14.5343 14.5343 14.8900 14.8900 16.0156 16.0156 17.0996 17.0996 17.1824 17.1825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3868 PWs) bands (ev): -67.0808 -67.0808 -67.0796 -67.0796 -67.0784 -67.0784 -34.0511 -34.0511 -34.0465 -34.0465 -34.0353 -34.0353 -33.8068 -33.8068 -33.7862 -33.7862 -33.7782 -33.7782 -33.7044 -33.7044 -33.6767 -33.6767 -33.6662 -33.6662 -17.0021 -17.0021 -16.9545 -16.9545 -16.8711 -16.8711 -5.0484 -5.0484 0.2177 0.2177 0.3209 0.3209 0.4263 0.4263 1.0682 1.0682 1.2135 1.2135 1.2783 1.2783 1.5898 1.5898 2.2750 2.2750 2.6055 2.6055 5.5232 5.5232 5.5755 5.5755 5.8796 5.8796 13.5146 13.5146 14.0364 14.0364 14.7661 14.7661 15.9430 15.9430 17.1134 17.1134 17.3548 17.3548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3876 PWs) bands (ev): -67.0796 -67.0796 -67.0796 -67.0796 -67.0796 -67.0796 -34.0516 -34.0516 -34.0472 -34.0472 -34.0354 -34.0354 -33.8089 -33.8089 -33.7862 -33.7862 -33.7767 -33.7767 -33.7066 -33.7066 -33.6763 -33.6763 -33.6648 -33.6648 -16.9447 -16.9447 -16.9441 -16.9441 -16.9191 -16.9191 -5.0163 -5.0163 0.2165 0.2165 0.2312 0.2312 0.2523 0.2523 0.9477 0.9477 1.2933 1.2933 1.3049 1.3049 1.6694 1.6694 2.2176 2.2176 2.6793 2.6793 5.6536 5.6536 5.6555 5.6555 5.7157 5.7157 13.4598 13.4598 14.5768 14.5768 14.5823 14.5823 15.3600 15.3600 17.3181 17.3181 17.3192 17.3192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3884 PWs) bands (ev): -67.0810 -67.0810 -67.0789 -67.0789 -67.0789 -67.0789 -34.0517 -34.0517 -34.0489 -34.0489 -34.0342 -34.0342 -33.8111 -33.8111 -33.7812 -33.7812 -33.7796 -33.7796 -33.7089 -33.7089 -33.6714 -33.6714 -33.6665 -33.6665 -17.0111 -17.0111 -16.8982 -16.8982 -16.8977 -16.8977 -4.9886 -4.9886 0.0452 0.0452 0.0593 0.0593 0.2525 0.2525 0.9071 0.9071 1.4229 1.4229 1.4351 1.4351 1.5753 1.5753 2.5325 2.5325 2.5415 2.5415 5.4486 5.4486 5.9173 5.9173 5.9210 5.9210 13.1485 13.1485 14.2019 14.2019 14.2060 14.2060 15.6771 15.6771 17.2322 17.2322 17.5568 17.5569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3874 PWs) bands (ev): -67.0803 -67.0803 -67.0796 -67.0796 -67.0789 -67.0789 -34.0521 -34.0521 -34.0500 -34.0500 -34.0340 -34.0340 -33.8134 -33.8134 -33.7807 -33.7807 -33.7782 -33.7782 -33.7114 -33.7114 -33.6698 -33.6698 -33.6657 -33.6657 -16.9636 -16.9636 -16.9348 -16.9348 -16.8884 -16.8884 -4.9455 -4.9455 -0.0646 -0.0646 0.0037 0.0037 0.1055 0.1055 0.7765 0.7765 1.4728 1.4728 1.5306 1.5306 1.6139 1.6139 2.5201 2.5201 2.6115 2.6115 5.6848 5.6848 5.7519 5.7519 5.9830 5.9830 13.4618 13.4618 13.8053 13.8053 13.9422 13.9422 15.6288 15.6288 16.9809 16.9809 17.6509 17.6509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3868 PWs) bands (ev): -67.0796 -67.0796 -67.0796 -67.0796 -67.0796 -67.0796 -34.0527 -34.0527 -34.0515 -34.0515 -34.0337 -34.0337 -33.8159 -33.8159 -33.7798 -33.7798 -33.7771 -33.7771 -33.7141 -33.7141 -33.6679 -33.6679 -33.6647 -33.6647 -16.9252 -16.9252 -16.9246 -16.9246 -16.9164 -16.9164 -4.8914 -4.8914 -0.1268 -0.1268 -0.1176 -0.1176 -0.0957 -0.0957 0.6622 0.6622 1.5613 1.5613 1.5805 1.5805 1.6693 1.6693 2.5451 2.5451 2.6780 2.6780 5.8692 5.8692 5.8725 5.8725 5.9001 5.9001 13.3683 13.3683 13.6776 13.6776 13.6840 13.6840 15.5581 15.5581 16.7886 16.7886 17.7560 17.7564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3912 PWs) bands (ev): -67.0796 -67.0796 -67.0796 -67.0796 -67.0796 -67.0796 -34.0534 -34.0534 -34.0534 -34.0534 -34.0332 -34.0332 -33.8186 -33.8186 -33.7774 -33.7774 -33.7774 -33.7774 -33.7170 -33.7170 -33.6647 -33.6647 -33.6647 -33.6647 -16.9155 -16.9155 -16.9155 -16.9155 -16.9145 -16.9145 -4.8246 -4.8246 -0.2656 -0.2656 -0.2656 -0.2656 -0.2460 -0.2460 0.5509 0.5509 1.6476 1.6476 1.6764 1.6764 1.6764 1.6764 2.6773 2.6773 2.6773 2.6773 5.9821 5.9821 5.9875 5.9875 5.9875 5.9875 13.3137 13.3137 13.3137 13.3137 13.3237 13.3237 15.6575 15.6575 16.5901 16.5901 17.9018 17.9018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2988 ev ! total energy = -547.57146270 Ry Harris-Foulkes estimate = -547.57146270 Ry estimated scf accuracy < 4.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -342.65208958 Ry hartree contribution = 187.86340891 Ry xc contribution = -87.96813697 Ry ewald contribution = -304.81464506 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Mg3NF3.save init_run : 0.72s CPU 0.80s WALL ( 1 calls) electrons : 21.25s CPU 21.79s WALL ( 1 calls) Called by init_run: wfcinit : 0.60s CPU 0.65s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 18.50s CPU 18.92s WALL ( 9 calls) sum_band : 2.58s CPU 2.62s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.11s CPU 0.12s WALL ( 10 calls) mix_rho : 0.03s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 380 calls) cegterg : 18.19s CPU 18.48s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.12s CPU 0.11s WALL ( 180 calls) addusdens : 0.10s CPU 0.09s WALL ( 9 calls) Called by *egterg: h_psi : 11.18s CPU 11.43s WALL ( 750 calls) s_psi : 0.35s CPU 0.33s WALL ( 750 calls) g_psi : 0.03s CPU 0.03s WALL ( 550 calls) cdiaghg : 5.32s CPU 5.33s WALL ( 730 calls) cegterg:over : 0.62s CPU 0.59s WALL ( 550 calls) cegterg:upda : 0.47s CPU 0.49s WALL ( 550 calls) cegterg:last : 0.18s CPU 0.19s WALL ( 180 calls) cdiaghg:chol : 0.29s CPU 0.31s WALL ( 730 calls) cdiaghg:inve : 0.18s CPU 0.20s WALL ( 730 calls) cdiaghg:para : 0.31s CPU 0.33s WALL ( 1460 calls) Called by h_psi: h_psi:vloc : 10.15s CPU 10.38s WALL ( 750 calls) h_psi:vnl : 0.99s CPU 1.01s WALL ( 750 calls) add_vuspsi : 0.39s CPU 0.38s WALL ( 750 calls) General routines calbec : 0.78s CPU 0.81s WALL ( 930 calls) fft : 0.08s CPU 0.08s WALL ( 294 calls) ffts : 0.02s CPU 0.01s WALL ( 76 calls) fftw : 11.41s CPU 11.66s WALL ( 148428 calls) interpolate : 0.03s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 4.34s CPU 4.49s WALL ( 148798 calls) PWSCF : 23.97s CPU 25.48s WALL This run was terminated on: 17:48: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=