Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:47:59 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 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 48 30 9 1544 730 121 Max 49 31 10 1549 756 124 Sum 1757 1085 325 55707 26745 4385 bravais-lattice index = 14 lattice parameter (alat) = 7.5778 a.u. unit-cell volume = 435.1406 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 7.577801 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 F 7.00 18.99840 F( 1.00) Mg 10.00 24.30500 Mg( 1.00) Rb 9.00 85.46780 Rb( 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: 55707 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 26745 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 196, 48) NL pseudopotentials 0.13 Mb ( 98, 90) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1549) G-vector shells 0.00 Mb ( 347) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.57 Mb ( 196, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.13 Mb ( 90, 2, 48) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 39.97623, renormalised to 40.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 29.4 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 4.7 secs total energy = -332.50221511 Ry Harris-Foulkes estimate = -332.89493915 Ry estimated scf accuracy < 0.53143735 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 2.9 total cpu time spent up to now is 6.5 secs total energy = -332.63384022 Ry Harris-Foulkes estimate = -332.87950895 Ry estimated scf accuracy < 0.49966931 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 2.0 total cpu time spent up to now is 8.0 secs total energy = -332.73902932 Ry Harris-Foulkes estimate = -332.73926906 Ry estimated scf accuracy < 0.00316775 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-06, avg # of iterations = 5.0 total cpu time spent up to now is 10.3 secs total energy = -332.74001028 Ry Harris-Foulkes estimate = -332.74003617 Ry estimated scf accuracy < 0.00006175 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-07, avg # of iterations = 2.6 total cpu time spent up to now is 11.8 secs total energy = -332.74001998 Ry Harris-Foulkes estimate = -332.74001847 Ry estimated scf accuracy < 0.00000562 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 2.5 total cpu time spent up to now is 13.6 secs total energy = -332.74002101 Ry Harris-Foulkes estimate = -332.74002091 Ry estimated scf accuracy < 0.00000024 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-10, avg # of iterations = 3.0 total cpu time spent up to now is 15.2 secs total energy = -332.74002104 Ry Harris-Foulkes estimate = -332.74002105 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-11, avg # of iterations = 2.3 total cpu time spent up to now is 16.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -67.3169 -67.3169 -34.2680 -34.2680 -33.9805 -33.9805 -33.9805 -33.9805 -18.5162 -18.5162 -16.2957 -16.2957 -15.8605 -15.8605 -15.8605 -15.8605 -3.1756 -3.1756 -2.3887 -2.3887 -2.3887 -2.3887 1.3887 1.3887 1.4504 1.4504 1.4504 1.4504 2.9272 2.9272 2.9272 2.9272 2.9563 2.9563 3.3321 3.3321 3.4433 3.4433 3.4433 3.4433 11.2025 11.2025 13.4490 13.4490 13.4490 13.4490 16.1392 16.1469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3323 PWs) bands (ev): -67.3169 -67.3169 -34.2685 -34.2685 -33.9816 -33.9816 -33.9805 -33.9805 -18.4801 -18.4801 -16.3002 -16.3002 -15.8906 -15.8906 -15.8585 -15.8585 -3.1441 -3.1441 -2.3528 -2.3528 -2.3351 -2.3351 1.3793 1.3793 1.4257 1.4257 1.4275 1.4275 2.8639 2.8639 2.8743 2.8743 2.9028 2.9028 3.1143 3.1143 3.3137 3.3137 3.3730 3.3730 11.7198 11.7198 13.7278 13.7279 13.8712 13.8712 16.3090 16.3147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3354 PWs) bands (ev): -67.3169 -67.3169 -34.2696 -34.2696 -33.9838 -33.9838 -33.9805 -33.9805 -18.4035 -18.4035 -16.3240 -16.3240 -15.9401 -15.9401 -15.8542 -15.8542 -3.0797 -3.0797 -2.2761 -2.2761 -2.2206 -2.2206 1.3533 1.3533 1.3567 1.3567 1.4113 1.4113 2.5579 2.5579 2.7350 2.7350 2.8209 2.8209 2.8655 2.8655 3.1396 3.1396 3.1978 3.1978 12.9223 12.9223 14.3291 14.3291 14.6735 14.6735 16.6352 16.6385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3362 PWs) bands (ev): -67.3169 -67.3169 -34.2701 -34.2701 -33.9849 -33.9849 -33.9804 -33.9804 -18.3626 -18.3626 -16.3451 -16.3451 -15.9580 -15.9580 -15.8521 -15.8521 -3.0469 -3.0469 -2.2348 -2.2348 -2.1590 -2.1590 1.2997 1.2997 1.3245 1.3245 1.4686 1.4686 2.2384 2.2384 2.6713 2.6713 2.8519 2.8519 2.9259 2.9259 3.0110 3.0110 3.0470 3.0470 13.9658 13.9658 14.5081 14.5081 14.6589 14.6589 16.7912 16.7961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3327 PWs) bands (ev): -67.3169 -67.3169 -34.2690 -34.2690 -33.9821 -33.9821 -33.9810 -33.9810 -18.4475 -18.4475 -16.2956 -16.2956 -15.9063 -15.9063 -15.8726 -15.8726 -3.1325 -3.1325 -2.3632 -2.3632 -2.2695 -2.2695 1.1361 1.1361 1.4185 1.4185 1.6659 1.6659 2.6593 2.6593 2.8244 2.8244 2.8643 2.8643 2.9854 2.9854 3.2555 3.2555 3.3923 3.3923 12.1702 12.1702 14.0247 14.0247 14.2282 14.2282 16.3416 16.3744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3339 PWs) bands (ev): -67.3169 -67.3169 -34.2700 -34.2700 -33.9841 -33.9841 -33.9811 -33.9811 -18.3789 -18.3789 -16.2964 -16.2964 -15.9560 -15.9560 -15.8759 -15.8759 -3.1046 -3.1046 -2.3278 -2.3278 -2.1986 -2.1986 0.9692 0.9692 1.4087 1.4087 1.8295 1.8295 2.2477 2.2477 2.7060 2.7060 2.7576 2.7576 3.0035 3.0035 3.0743 3.0743 3.2874 3.2874 13.2589 13.2589 14.5782 14.5782 14.9942 14.9942 16.5127 16.5128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3340 PWs) bands (ev): -67.3169 -67.3169 -34.2705 -34.2705 -33.9851 -33.9851 -33.9811 -33.9811 -18.3426 -18.3426 -16.3038 -16.3038 -15.9775 -15.9775 -15.8757 -15.8757 -3.0875 -3.0875 -2.3071 -2.3071 -2.1691 -2.1691 0.9396 0.9396 1.3898 1.3898 1.8863 1.8863 2.0069 2.0069 2.6990 2.6990 2.7955 2.7955 2.9219 2.9219 3.0316 3.0316 3.1672 3.1672 14.3454 14.3454 14.5461 14.5461 15.0123 15.0123 16.6829 16.6830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3321 PWs) bands (ev): -67.3169 -67.3169 -34.2710 -34.2710 -33.9853 -33.9853 -33.9819 -33.9819 -18.3279 -18.3279 -16.2343 -16.2343 -15.9954 -15.9954 -15.9204 -15.9204 -3.1545 -3.1545 -2.4164 -2.4164 -2.1649 -2.1649 0.7075 0.7075 1.5243 1.5243 1.8322 1.8322 2.1741 2.1741 2.6110 2.6110 2.7905 2.7905 2.8546 2.8546 3.0731 3.0731 3.4068 3.4068 14.0149 14.0149 14.9148 14.9148 16.0574 16.0574 16.3389 16.3389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3332 PWs) bands (ev): -67.3169 -67.3169 -34.2715 -34.2715 -33.9862 -33.9862 -33.9821 -33.9821 -18.3014 -18.3014 -16.1975 -16.1975 -16.0180 -16.0180 -15.9467 -15.9467 -3.1781 -3.1781 -2.4667 -2.4667 -2.1408 -2.1408 0.6246 0.6246 1.5860 1.5860 1.6596 1.6596 2.2969 2.2969 2.6036 2.6036 2.6757 2.6757 2.9089 2.9089 3.0230 3.0230 3.4388 3.4388 14.4867 14.4867 15.0786 15.0786 16.1405 16.1405 16.7588 16.7590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3348 PWs) bands (ev): -67.3169 -67.3169 -34.2720 -34.2720 -33.9870 -33.9870 -33.9825 -33.9825 -18.2802 -18.2802 -16.0875 -16.0875 -16.0393 -16.0393 -16.0386 -16.0386 -3.2263 -3.2263 -2.5422 -2.5422 -2.1170 -2.1170 0.5071 0.5071 1.5191 1.5191 1.7271 1.7271 2.4605 2.4605 2.5086 2.5086 2.5161 2.5161 2.9988 2.9988 3.0249 3.0249 3.5354 3.5354 14.3965 14.3965 15.4947 15.4947 16.9063 16.9063 17.0101 17.0106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3320 PWs) bands (ev): -67.3169 -67.3169 -34.2695 -34.2695 -33.9821 -33.9821 -33.9821 -33.9821 -18.4183 -18.4183 -16.2858 -16.2858 -15.9036 -15.9036 -15.9032 -15.9032 -3.1400 -3.1400 -2.4004 -2.4004 -2.2158 -2.2158 0.9078 0.9078 1.6524 1.6524 1.6724 1.6724 2.5610 2.5610 2.6715 2.6715 2.6784 2.6784 3.0857 3.0857 3.2968 3.2968 3.3642 3.3642 12.5485 12.5485 14.4151 14.4151 14.4198 14.4198 16.3321 16.3363 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3320 PWs) bands (ev): -67.3169 -67.3169 -34.2705 -34.2705 -33.9842 -33.9842 -33.9820 -33.9820 -18.3573 -18.3573 -16.2703 -16.2703 -15.9633 -15.9633 -15.8976 -15.8976 -3.1464 -3.1464 -2.4059 -2.4059 -2.1991 -2.1991 0.7158 0.7158 1.6444 1.6444 1.9248 1.9248 2.1529 2.1529 2.5582 2.5582 2.7019 2.7019 3.1182 3.1182 3.2042 3.2042 3.2632 3.2632 13.4957 13.4957 14.9137 14.9137 15.0700 15.0700 16.2018 16.2019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3342 PWs) bands (ev): -67.3169 -67.3169 -34.2710 -34.2710 -33.9853 -33.9853 -33.9820 -33.9820 -18.3253 -18.3253 -16.2661 -16.2661 -15.9912 -15.9912 -15.8947 -15.8947 -3.1448 -3.1448 -2.3892 -2.3892 -2.2223 -2.2223 0.6739 0.6739 1.6290 1.6290 1.9592 1.9592 2.0159 2.0159 2.5391 2.5391 2.8125 2.8125 3.0759 3.0759 3.1033 3.1033 3.1805 3.1805 14.5363 14.5363 14.6189 14.6189 15.3122 15.3122 15.9884 15.9884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3329 PWs) bands (ev): -67.3169 -67.3169 -34.2715 -34.2715 -33.9853 -33.9853 -33.9830 -33.9830 -18.3129 -18.3129 -16.2097 -16.2097 -15.9911 -15.9911 -15.9375 -15.9375 -3.2242 -3.2242 -2.5091 -2.5091 -2.2638 -2.2638 0.4589 0.4589 1.8062 1.8062 1.9489 1.9489 2.1897 2.1897 2.5612 2.5612 2.6016 2.6016 3.1251 3.1251 3.1920 3.1920 3.3922 3.3922 14.0427 14.0427 15.0892 15.0892 15.4968 15.4968 16.0950 16.0951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3338 PWs) bands (ev): -67.3169 -67.3169 -34.2720 -34.2720 -33.9862 -33.9862 -33.9832 -33.9832 -18.2900 -18.2900 -16.1700 -16.1700 -16.0193 -16.0193 -15.9532 -15.9532 -3.2594 -3.2594 -2.5527 -2.5527 -2.3092 -2.3092 0.3693 0.3693 1.8521 1.8521 1.8638 1.8638 2.3137 2.3137 2.5403 2.5403 2.6441 2.6441 3.1079 3.1079 3.1386 3.1386 3.4379 3.4379 14.4048 14.4048 15.0999 15.0999 15.5131 15.5131 15.9861 15.9861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3304 PWs) bands (ev): -67.3168 -67.3168 -34.2724 -34.2724 -33.9868 -33.9868 -33.9835 -33.9835 -18.2718 -18.2718 -16.0704 -16.0704 -16.0342 -16.0342 -16.0335 -16.0335 -3.3162 -3.3162 -2.6305 -2.6305 -2.3485 -2.3485 0.2505 0.2505 1.8169 1.8169 1.9762 1.9762 2.4636 2.4636 2.5146 2.5146 2.5522 2.5522 3.1398 3.1398 3.1428 3.1428 3.5411 3.5411 14.2724 14.2724 15.3966 15.3966 15.4283 15.4283 15.9347 15.9347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3314 PWs) bands (ev): -67.3168 -67.3168 -34.2724 -34.2724 -33.9852 -33.9852 -33.9852 -33.9852 -18.2823 -18.2823 -16.1501 -16.1501 -15.9828 -15.9828 -15.9818 -15.9818 -3.3565 -3.3565 -2.6587 -2.6587 -2.4799 -2.4799 0.1453 0.1453 2.1147 2.1147 2.2160 2.2160 2.2275 2.2275 2.5049 2.5049 2.5726 2.5726 3.3132 3.3132 3.3532 3.3532 3.3969 3.3969 14.1123 14.1123 14.8230 14.8230 14.8306 14.8306 16.9856 16.9878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3330 PWs) bands (ev): -67.3168 -67.3168 -34.2729 -34.2729 -33.9863 -33.9863 -33.9851 -33.9851 -18.2668 -18.2668 -16.1030 -16.1030 -16.0222 -16.0222 -15.9779 -15.9779 -3.4187 -3.4187 -2.7167 -2.7167 -2.5969 -2.5969 0.0218 0.0218 2.1811 2.1811 2.2342 2.2342 2.3822 2.3822 2.5130 2.5130 2.6096 2.6096 3.3231 3.3231 3.3817 3.3817 3.4639 3.4639 14.2008 14.2008 14.5599 14.5599 14.5756 14.5756 17.0462 17.0462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3316 PWs) bands (ev): -67.3168 -67.3168 -34.2734 -34.2734 -33.9868 -33.9868 -33.9856 -33.9856 -18.2551 -18.2551 -16.0360 -16.0360 -16.0242 -16.0242 -16.0232 -16.0232 -3.4971 -3.4971 -2.7965 -2.7965 -2.7209 -2.7209 -0.1185 -0.1185 2.3109 2.3109 2.3304 2.3304 2.4693 2.4693 2.5327 2.5327 2.6022 2.6022 3.4033 3.4033 3.4263 3.4263 3.5532 3.5532 14.0194 14.0194 14.2977 14.2977 14.3110 14.3110 17.2300 17.2301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3328 PWs) bands (ev): -67.3168 -67.3168 -34.2739 -34.2739 -33.9868 -33.9868 -33.9868 -33.9868 -18.2467 -18.2467 -16.0198 -16.0198 -16.0181 -16.0181 -16.0181 -16.0181 -3.5891 -3.5891 -2.8750 -2.8750 -2.8750 -2.8750 -0.2692 -0.2692 2.4525 2.4525 2.4731 2.4731 2.4731 2.4731 2.6185 2.6185 2.6185 2.6185 3.5359 3.5359 3.5681 3.5681 3.5681 3.5681 13.8888 13.8888 13.8888 13.8888 13.8975 13.8975 18.4187 18.4187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7222 ev ! total energy = -332.74002105 Ry Harris-Foulkes estimate = -332.74002105 Ry estimated scf accuracy < 2.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -173.02276898 Ry hartree contribution = 105.37191236 Ry xc contribution = -66.25469487 Ry ewald contribution = -198.83446955 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file RbMgF3.save init_run : 0.64s CPU 0.73s WALL ( 1 calls) electrons : 13.83s CPU 14.22s WALL ( 1 calls) Called by init_run: wfcinit : 0.44s CPU 0.48s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 11.66s CPU 11.97s WALL ( 8 calls) sum_band : 1.84s CPU 1.89s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.01s CPU 0.03s WALL ( 9 calls) newd : 0.28s CPU 0.29s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 340 calls) cegterg : 11.38s CPU 11.57s WALL ( 160 calls) Called by sum_band: sum_band:bec : 0.18s CPU 0.21s WALL ( 160 calls) addusdens : 0.18s CPU 0.19s WALL ( 8 calls) Called by *egterg: h_psi : 7.40s CPU 7.50s WALL ( 714 calls) s_psi : 0.18s CPU 0.23s WALL ( 714 calls) g_psi : 0.02s CPU 0.01s WALL ( 534 calls) cdiaghg : 3.35s CPU 3.34s WALL ( 694 calls) cegterg:over : 0.31s CPU 0.28s WALL ( 534 calls) cegterg:upda : 0.18s CPU 0.23s WALL ( 534 calls) cegterg:last : 0.08s CPU 0.10s WALL ( 160 calls) cdiaghg:chol : 0.23s CPU 0.19s WALL ( 694 calls) cdiaghg:inve : 0.08s CPU 0.11s WALL ( 694 calls) cdiaghg:para : 0.18s CPU 0.19s WALL ( 1388 calls) Called by h_psi: h_psi:vloc : 6.73s CPU 6.86s WALL ( 714 calls) h_psi:vnl : 0.64s CPU 0.63s WALL ( 714 calls) add_vuspsi : 0.28s CPU 0.28s WALL ( 714 calls) General routines calbec : 0.47s CPU 0.44s WALL ( 874 calls) fft : 0.07s CPU 0.06s WALL ( 263 calls) ffts : 0.02s CPU 0.01s WALL ( 68 calls) fftw : 7.40s CPU 7.64s WALL ( 97916 calls) interpolate : 0.04s CPU 0.03s WALL ( 68 calls) Parallel routines fft_scatter : 2.75s CPU 2.91s WALL ( 98247 calls) PWSCF : 16.69s CPU 18.08s WALL This run was terminated on: 17:48:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=