Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:14:21 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 32 9 2485 1180 179 Max 54 33 10 2489 1205 182 Sum 3833 2361 665 179069 85735 12965 bravais-lattice index = 14 lattice parameter (alat) = 11.1872 a.u. unit-cell volume = 1400.1083 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 11.187178 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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) P 5.00 30.97380 P( 1.00) 48 Sym. Ops., with inversion, found (36 have fractional translation) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) 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 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) 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 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -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 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) 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 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 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 ) f =( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 179069 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 85735 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 312, 96) NL pseudopotentials 0.52 Mb ( 156, 220) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2488) G-vector shells 0.01 Mb ( 680) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.83 Mb ( 312, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.64 Mb ( 220, 2, 96) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000016 0.000000 Initial potential from superposition of free atoms starting charge 79.99383, renormalised to 80.00000 Starting wfc are 92 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 4.4 secs per-process dynamical memory: 38.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.64E-04, avg # of iterations = 1.6 total cpu time spent up to now is 20.0 secs total energy = -816.63544896 Ry Harris-Foulkes estimate = -817.02154666 Ry estimated scf accuracy < 0.62405651 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-04, avg # of iterations = 3.2 total cpu time spent up to now is 27.5 secs total energy = -816.79461574 Ry Harris-Foulkes estimate = -816.88537670 Ry estimated scf accuracy < 0.17117397 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-04, avg # of iterations = 2.9 total cpu time spent up to now is 35.0 secs total energy = -816.83087387 Ry Harris-Foulkes estimate = -816.83068832 Ry estimated scf accuracy < 0.00228790 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-06, avg # of iterations = 7.4 total cpu time spent up to now is 45.9 secs total energy = -816.83131427 Ry Harris-Foulkes estimate = -816.83131753 Ry estimated scf accuracy < 0.00002507 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-08, avg # of iterations = 2.2 total cpu time spent up to now is 53.1 secs total energy = -816.83132037 Ry Harris-Foulkes estimate = -816.83131938 Ry estimated scf accuracy < 0.00000156 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-09, avg # of iterations = 3.0 total cpu time spent up to now is 61.3 secs total energy = -816.83132064 Ry Harris-Foulkes estimate = -816.83132069 Ry estimated scf accuracy < 0.00000009 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 3.3 total cpu time spent up to now is 72.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10827 PWs) bands (ev): -70.1745 -70.1745 -70.1729 -70.1729 -70.1729 -70.1729 -70.1701 -70.1701 -70.1701 -70.1701 -70.1687 -70.1687 -37.1285 -37.1285 -37.1236 -37.1236 -37.1236 -37.1236 -37.1119 -37.1119 -37.1119 -37.1119 -37.1045 -37.1045 -36.8635 -36.8635 -36.8535 -36.8535 -36.8535 -36.8535 -36.8345 -36.8345 -36.8345 -36.8345 -36.8231 -36.8231 -36.8175 -36.8175 -36.8108 -36.8108 -36.8108 -36.8108 -36.8042 -36.8042 -36.8042 -36.8042 -36.8014 -36.8014 -5.3032 -5.3032 -3.8162 -3.8162 -3.8162 -3.8162 -3.8153 -3.8153 0.4582 0.4582 0.4582 0.4582 2.6568 2.6568 2.6862 2.6862 2.6862 2.6862 2.6871 2.6871 3.8025 3.8025 3.8025 3.8025 3.8058 3.8058 5.1391 5.1391 5.1754 5.1754 5.1754 5.1754 6.3543 6.3543 6.3543 6.3543 6.3545 6.3545 6.8509 6.8509 7.0183 7.0183 7.0183 7.0183 9.7271 9.7271 9.9961 10.0000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 10699 PWs) bands (ev): -70.1742 -70.1742 -70.1731 -70.1731 -70.1725 -70.1725 -70.1705 -70.1705 -70.1699 -70.1699 -70.1689 -70.1689 -37.1273 -37.1273 -37.1239 -37.1239 -37.1216 -37.1216 -37.1133 -37.1133 -37.1109 -37.1109 -37.1056 -37.1056 -36.8615 -36.8615 -36.8544 -36.8544 -36.8505 -36.8505 -36.8370 -36.8370 -36.8332 -36.8332 -36.8250 -36.8250 -36.8166 -36.8166 -36.8119 -36.8119 -36.8100 -36.8100 -36.8054 -36.8054 -36.8039 -36.8039 -36.8020 -36.8020 -5.1369 -5.1369 -4.1117 -4.1117 -3.8053 -3.8053 -3.8049 -3.8049 0.6782 0.6782 0.8852 0.8852 2.1650 2.1650 2.6156 2.6156 2.6206 2.6206 2.8880 2.8880 3.0820 3.0820 3.6354 3.6354 3.6399 3.6399 4.4478 4.4478 4.9160 4.9160 4.9342 4.9342 6.8072 6.8072 7.2412 7.2412 7.2414 7.2414 7.3970 7.3970 7.9243 7.9243 7.9792 7.9792 9.5342 9.5342 10.3199 10.3200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 10676 PWs) bands (ev): -70.1736 -70.1736 -70.1736 -70.1736 -70.1715 -70.1715 -70.1715 -70.1715 -70.1695 -70.1695 -70.1695 -70.1695 -37.1253 -37.1253 -37.1253 -37.1253 -37.1172 -37.1172 -37.1172 -37.1172 -37.1084 -37.1084 -37.1084 -37.1084 -36.8575 -36.8575 -36.8575 -36.8575 -36.8436 -36.8436 -36.8436 -36.8436 -36.8295 -36.8295 -36.8295 -36.8295 -36.8144 -36.8144 -36.8144 -36.8144 -36.8080 -36.8080 -36.8080 -36.8080 -36.8031 -36.8031 -36.8031 -36.8031 -4.6825 -4.6825 -4.6825 -4.6825 -3.7943 -3.7943 -3.7943 -3.7943 1.3022 1.3022 1.3022 1.3022 1.8845 1.8845 1.8845 1.8845 2.5220 2.5220 2.5220 2.5220 3.5149 3.5149 3.5149 3.5149 3.6053 3.6053 3.6053 3.6053 4.6828 4.6828 4.6828 4.6828 7.6942 7.6942 7.6942 7.6942 8.5524 8.5524 8.5524 8.5524 8.9473 8.9473 8.9473 8.9473 9.9311 9.9311 9.9311 9.9311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 10685 PWs) bands (ev): -70.1739 -70.1739 -70.1730 -70.1730 -70.1724 -70.1724 -70.1706 -70.1706 -70.1701 -70.1701 -70.1692 -70.1692 -37.1262 -37.1262 -37.1232 -37.1232 -37.1208 -37.1208 -37.1136 -37.1136 -37.1114 -37.1114 -37.1068 -37.1068 -36.8595 -36.8595 -36.8534 -36.8534 -36.8496 -36.8496 -36.8377 -36.8377 -36.8340 -36.8340 -36.8270 -36.8270 -36.8158 -36.8158 -36.8118 -36.8118 -36.8102 -36.8102 -36.8060 -36.8060 -36.8044 -36.8044 -36.8028 -36.8028 -4.9821 -4.9821 -4.1044 -4.1044 -4.0045 -4.0045 -3.8346 -3.8346 0.9574 0.9574 0.9751 0.9751 1.7344 1.7344 2.5717 2.5717 2.6801 2.6801 2.7787 2.7787 2.8612 2.8612 3.6961 3.6961 3.7272 3.7272 3.9947 3.9947 4.7337 4.7337 5.1466 5.1466 7.0962 7.0962 7.5098 7.5098 7.7029 7.7029 8.1876 8.1876 8.1972 8.1972 9.0099 9.0099 9.8868 9.8868 10.4324 10.4352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 10724 PWs) bands (ev): -70.1733 -70.1733 -70.1733 -70.1733 -70.1715 -70.1715 -70.1715 -70.1715 -70.1697 -70.1697 -70.1697 -70.1697 -37.1241 -37.1241 -37.1241 -37.1241 -37.1170 -37.1170 -37.1170 -37.1170 -37.1095 -37.1095 -37.1095 -37.1095 -36.8557 -36.8557 -36.8556 -36.8556 -36.8436 -36.8436 -36.8435 -36.8435 -36.8313 -36.8313 -36.8312 -36.8312 -36.8138 -36.8138 -36.8137 -36.8137 -36.8085 -36.8085 -36.8084 -36.8084 -36.8040 -36.8040 -36.8039 -36.8039 -4.5670 -4.5670 -4.5669 -4.5669 -3.9262 -3.9262 -3.9260 -3.9260 1.2295 1.2295 1.2338 1.2338 1.6936 1.6936 1.6967 1.6967 2.6650 2.6650 2.6805 2.6805 3.3855 3.3855 3.3921 3.3921 3.7270 3.7270 3.7417 3.7417 4.8410 4.8410 4.8459 4.8459 8.2326 8.2326 8.2329 8.2329 8.4088 8.4088 8.4169 8.4169 9.4444 9.4444 9.4478 9.4478 9.7052 9.7052 9.7065 9.7065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 10704 PWs) bands (ev): -70.1730 -70.1730 -70.1730 -70.1730 -70.1715 -70.1715 -70.1715 -70.1715 -70.1701 -70.1701 -70.1701 -70.1701 -37.1228 -37.1228 -37.1228 -37.1228 -37.1165 -37.1165 -37.1165 -37.1165 -37.1109 -37.1109 -37.1109 -37.1109 -36.8534 -36.8534 -36.8534 -36.8534 -36.8433 -36.8433 -36.8433 -36.8433 -36.8335 -36.8335 -36.8335 -36.8335 -36.8129 -36.8129 -36.8129 -36.8129 -36.8093 -36.8093 -36.8093 -36.8093 -36.8046 -36.8046 -36.8046 -36.8046 -4.3405 -4.3405 -4.3405 -4.3405 -4.1698 -4.1698 -4.1698 -4.1698 1.1441 1.1441 1.1441 1.1441 1.7251 1.7251 1.7251 1.7251 2.4008 2.4008 2.4008 2.4008 3.4958 3.4958 3.4958 3.4958 3.8676 3.8676 3.8676 3.8676 5.0870 5.0870 5.0870 5.0870 7.8779 7.8779 7.8779 7.8779 9.3913 9.3913 9.3913 9.3913 9.9754 9.9754 9.9755 9.9755 10.0272 10.0272 10.0272 10.0273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 10723 PWs) bands (ev): -70.1736 -70.1736 -70.1725 -70.1725 -70.1725 -70.1725 -70.1705 -70.1705 -70.1705 -70.1705 -70.1695 -70.1695 -37.1250 -37.1250 -37.1213 -37.1213 -37.1212 -37.1212 -37.1129 -37.1129 -37.1129 -37.1129 -37.1080 -37.1080 -36.8575 -36.8575 -36.8507 -36.8507 -36.8504 -36.8504 -36.8367 -36.8367 -36.8366 -36.8366 -36.8290 -36.8290 -36.8151 -36.8151 -36.8111 -36.8111 -36.8109 -36.8109 -36.8060 -36.8060 -36.8057 -36.8057 -36.8037 -36.8037 -4.8418 -4.8418 -4.0812 -4.0812 -4.0806 -4.0806 -3.9317 -3.9317 0.8156 0.8156 0.8179 0.8179 1.7663 1.7663 2.3629 2.3629 2.3639 2.3639 2.9501 2.9501 3.1370 3.1370 3.8215 3.8215 3.8324 3.8324 4.0432 4.0432 5.0514 5.0514 5.0709 5.0709 7.3380 7.3380 7.3385 7.3385 7.3760 7.3760 8.7342 8.7342 9.3018 9.3018 9.3023 9.3023 10.2399 10.2400 10.2470 10.2470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 10730 PWs) bands (ev): -70.1730 -70.1730 -70.1730 -70.1730 -70.1715 -70.1715 -70.1715 -70.1715 -70.1701 -70.1701 -70.1701 -70.1701 -37.1227 -37.1227 -37.1226 -37.1226 -37.1169 -37.1169 -37.1169 -37.1169 -37.1107 -37.1107 -37.1107 -37.1107 -36.8535 -36.8535 -36.8533 -36.8533 -36.8435 -36.8435 -36.8435 -36.8435 -36.8335 -36.8335 -36.8333 -36.8333 -36.8132 -36.8132 -36.8129 -36.8129 -36.8087 -36.8087 -36.8087 -36.8087 -36.8052 -36.8052 -36.8050 -36.8050 -4.4947 -4.4947 -4.4560 -4.4560 -4.0568 -4.0568 -3.9363 -3.9363 0.6573 0.6573 0.8953 0.8953 1.2437 1.2437 2.3409 2.3409 2.6817 2.6817 3.0996 3.0996 3.3053 3.3053 3.5427 3.5427 3.7579 3.7579 4.4633 4.4633 4.9058 4.9058 4.9809 4.9809 7.7479 7.7479 8.3164 8.3164 8.3548 8.3548 8.4095 8.4095 8.5527 8.5527 9.5167 9.5167 9.7847 9.7847 10.2111 10.2111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 10672 PWs) bands (ev): -70.1725 -70.1725 -70.1725 -70.1725 -70.1715 -70.1715 -70.1715 -70.1715 -70.1705 -70.1705 -70.1705 -70.1705 -37.1209 -37.1209 -37.1208 -37.1208 -37.1165 -37.1165 -37.1164 -37.1164 -37.1125 -37.1125 -37.1124 -37.1124 -36.8505 -36.8505 -36.8504 -36.8504 -36.8433 -36.8433 -36.8433 -36.8433 -36.8364 -36.8364 -36.8362 -36.8362 -36.8120 -36.8120 -36.8118 -36.8118 -36.8093 -36.8093 -36.8093 -36.8093 -36.8062 -36.8062 -36.8060 -36.8060 -4.3093 -4.3093 -4.3089 -4.3089 -4.2542 -4.2542 -4.0317 -4.0317 0.6146 0.6146 0.6164 0.6164 0.6883 0.6883 2.3935 2.3935 3.1577 3.1577 3.1676 3.1676 3.2753 3.2753 3.7951 3.7951 3.9925 3.9925 4.6511 4.6511 5.1552 5.1552 5.1609 5.1609 7.7627 7.7627 7.7629 7.7629 8.1651 8.1651 8.6960 8.6960 8.6985 8.6985 9.0080 9.0080 9.5492 9.5492 9.9772 9.9773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 10768 PWs) bands (ev): -70.1715 -70.1715 -70.1715 -70.1715 -70.1715 -70.1715 -70.1715 -70.1715 -70.1715 -70.1715 -70.1715 -70.1715 -37.1166 -37.1166 -37.1166 -37.1166 -37.1165 -37.1165 -37.1165 -37.1165 -37.1165 -37.1165 -37.1164 -37.1164 -36.8440 -36.8440 -36.8435 -36.8435 -36.8433 -36.8433 -36.8433 -36.8433 -36.8431 -36.8431 -36.8431 -36.8431 -36.8101 -36.8101 -36.8095 -36.8095 -36.8093 -36.8093 -36.8093 -36.8093 -36.8090 -36.8090 -36.8090 -36.8090 -4.2769 -4.2769 -4.2769 -4.2769 -4.2759 -4.2759 -3.9530 -3.9530 0.2831 0.2831 0.2853 0.2853 0.2853 0.2853 2.1220 2.1220 3.7605 3.7605 3.7851 3.7851 3.7851 3.7851 4.0652 4.0652 4.0652 4.0652 5.2809 5.2809 5.3001 5.3001 5.3001 5.3001 7.2065 7.2065 7.2065 7.2065 7.2072 7.2072 8.5503 8.5503 8.5578 8.5578 8.5578 8.5578 9.9077 9.9077 9.9077 9.9077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 6.0511 ev ! total energy = -816.83132067 Ry Harris-Foulkes estimate = -816.83132067 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -679.27332710 Ry hartree contribution = 337.71723494 Ry xc contribution = -123.32476219 Ry ewald contribution = -351.95046633 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file Mg3P2.save init_run : 2.83s CPU 2.96s WALL ( 1 calls) electrons : 67.66s CPU 68.20s WALL ( 1 calls) Called by init_run: wfcinit : 2.24s CPU 2.29s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 58.03s CPU 58.42s WALL ( 8 calls) sum_band : 8.90s CPU 8.99s WALL ( 8 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 8 calls) v_h : 0.02s CPU 0.01s WALL ( 8 calls) v_xc : 0.10s CPU 0.10s WALL ( 8 calls) newd : 0.55s CPU 0.56s WALL ( 8 calls) mix_rho : 0.09s CPU 0.09s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 170 calls) cegterg : 57.39s CPU 57.74s WALL ( 80 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.43s WALL ( 80 calls) addusdens : 0.31s CPU 0.33s WALL ( 8 calls) Called by *egterg: h_psi : 37.57s CPU 37.84s WALL ( 381 calls) s_psi : 0.86s CPU 0.82s WALL ( 381 calls) g_psi : 0.02s CPU 0.02s WALL ( 291 calls) cdiaghg : 17.05s CPU 17.13s WALL ( 361 calls) cegterg:over : 1.78s CPU 1.74s WALL ( 291 calls) cegterg:upda : 0.90s CPU 0.93s WALL ( 291 calls) cegterg:last : 0.32s CPU 0.32s WALL ( 80 calls) cdiaghg:chol : 0.48s CPU 0.51s WALL ( 361 calls) cdiaghg:inve : 0.39s CPU 0.38s WALL ( 361 calls) cdiaghg:para : 1.51s CPU 1.59s WALL ( 722 calls) Called by h_psi: h_psi:vloc : 35.33s CPU 35.60s WALL ( 381 calls) h_psi:vnl : 2.19s CPU 2.19s WALL ( 381 calls) add_vuspsi : 0.95s CPU 0.97s WALL ( 381 calls) General routines calbec : 1.69s CPU 1.67s WALL ( 461 calls) fft : 0.42s CPU 0.40s WALL ( 242 calls) ffts : 0.07s CPU 0.09s WALL ( 64 calls) fftw : 42.15s CPU 42.40s WALL ( 97032 calls) interpolate : 0.18s CPU 0.19s WALL ( 64 calls) Parallel routines fft_scatter : 36.51s CPU 36.80s WALL ( 97338 calls) PWSCF : 1m16.39s CPU 1m18.79s WALL This run was terminated on: 7:15:39 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=