Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:49: 1 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 52 52 15 1681 1681 257 Max 54 54 16 1684 1684 261 Sum 1877 1877 545 60557 60557 9315 bravais-lattice index = 14 lattice parameter (alat) = 7.5438 a.u. unit-cell volume = 429.3071 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 7.543786 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Ba 10.00 137.32700 Ba( 1.00) F 7.00 18.99840 F( 1.00) Li 3.00 6.94100 Li( 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: 60557 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 432, 42) NL pseudopotentials 0.30 Mb ( 216, 91) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1684) G-vector shells 0.00 Mb ( 369) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.11 Mb ( 432, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.12 Mb ( 91, 2, 42) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 33.97835, renormalised to 34.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 36.7 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 5.4 secs total energy = -224.35984894 Ry Harris-Foulkes estimate = -224.72921415 Ry estimated scf accuracy < 0.49338201 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 3.1 total cpu time spent up to now is 8.0 secs total energy = -224.46490411 Ry Harris-Foulkes estimate = -224.74184836 Ry estimated scf accuracy < 0.57972794 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-03, avg # of iterations = 2.1 total cpu time spent up to now is 10.2 secs total energy = -224.58828029 Ry Harris-Foulkes estimate = -224.58876632 Ry estimated scf accuracy < 0.00385118 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 5.8 total cpu time spent up to now is 13.5 secs total energy = -224.58969302 Ry Harris-Foulkes estimate = -224.58971026 Ry estimated scf accuracy < 0.00005569 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-07, avg # of iterations = 3.9 total cpu time spent up to now is 15.9 secs total energy = -224.58970753 Ry Harris-Foulkes estimate = -224.58970361 Ry estimated scf accuracy < 0.00000546 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 2.1 total cpu time spent up to now is 18.3 secs total energy = -224.58970895 Ry Harris-Foulkes estimate = -224.58970921 Ry estimated scf accuracy < 0.00000053 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 2.4 total cpu time spent up to now is 20.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7521 PWs) bands (ev): -35.8765 -35.8765 -18.6527 -18.6527 -14.7197 -14.7197 -14.3576 -14.3576 -14.3576 -14.3576 -5.0176 -5.0176 -3.0649 -3.0649 -3.0649 -3.0649 2.9339 2.9339 3.0751 3.0751 3.0751 3.0751 4.0595 4.0595 4.0595 4.0595 4.0876 4.0876 4.7901 4.7901 4.9283 4.9283 4.9283 4.9283 11.5686 11.5686 11.5686 11.5686 13.0614 13.0614 14.7429 14.7429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 7569 PWs) bands (ev): -35.8761 -35.8761 -18.6157 -18.6157 -14.7448 -14.7448 -14.4058 -14.4058 -14.3545 -14.3545 -4.9947 -4.9947 -3.0392 -3.0392 -3.0112 -3.0112 2.9310 2.9310 3.0194 3.0194 3.1041 3.1041 3.9433 3.9433 4.0000 4.0000 4.0315 4.0315 4.6220 4.6220 4.7776 4.7776 4.8433 4.8433 11.9055 11.9056 12.0577 12.0577 13.6416 13.6416 14.8587 14.9737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 7592 PWs) bands (ev): -35.8755 -35.8755 -18.5384 -18.5384 -14.8141 -14.8141 -14.4857 -14.4857 -14.3482 -14.3482 -4.9489 -4.9489 -2.9854 -2.9854 -2.8980 -2.8980 2.8307 2.8307 2.8360 2.8360 3.2581 3.2581 3.7145 3.7145 3.9882 3.9882 4.0599 4.0599 4.1551 4.1551 4.5610 4.5610 4.6287 4.6287 12.6081 12.6081 13.0214 13.0214 15.0696 15.0696 15.3370 15.3370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 7624 PWs) bands (ev): -35.8752 -35.8752 -18.4979 -18.4979 -14.8595 -14.8595 -14.5164 -14.5164 -14.3451 -14.3451 -4.9260 -4.9260 -2.9570 -2.9570 -2.8380 -2.8380 2.7165 2.7165 2.7462 2.7462 3.4449 3.4449 3.6076 3.6076 3.8312 3.8312 4.0665 4.0665 4.1785 4.1785 4.4082 4.4082 4.4484 4.4484 12.9822 12.9822 13.5229 13.5229 15.1829 15.1829 15.6213 15.6213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 7563 PWs) bands (ev): -35.8758 -35.8758 -18.5811 -18.5811 -14.7581 -14.7581 -14.4308 -14.4308 -14.3769 -14.3769 -4.9892 -4.9892 -3.0663 -3.0663 -2.9485 -2.9485 2.7831 2.7831 2.9831 2.9831 3.3492 3.3492 3.7507 3.7507 3.9311 3.9311 4.1078 4.1078 4.3552 4.3552 4.7025 4.7025 4.8810 4.8810 12.2345 12.2345 12.5151 12.5151 13.9770 13.9770 15.0110 15.0110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 7590 PWs) bands (ev): -35.8752 -35.8752 -18.5091 -18.5091 -14.7977 -14.7977 -14.5108 -14.5108 -14.3815 -14.3815 -4.9765 -4.9765 -3.0583 -3.0583 -2.8874 -2.8874 2.7266 2.7266 2.9092 2.9092 3.3828 3.3828 3.6911 3.6911 3.8890 3.8890 3.9998 3.9998 4.2005 4.2005 4.4794 4.4794 4.7407 4.7407 12.8791 12.8791 13.5272 13.5272 14.8024 14.8024 15.2183 15.2183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 7580 PWs) bands (ev): -35.8748 -35.8748 -18.4715 -18.4715 -14.8264 -14.8264 -14.5467 -14.5467 -14.3803 -14.3803 -4.9692 -4.9692 -3.0481 -3.0481 -2.8643 -2.8643 2.8036 2.8036 2.8408 2.8408 3.1664 3.1664 3.7585 3.7585 3.8976 3.8976 3.9742 3.9742 4.3006 4.3006 4.3686 4.3686 4.5121 4.5121 13.2545 13.2545 14.0412 14.0412 15.0115 15.0115 15.3209 15.3209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 7583 PWs) bands (ev): -35.8745 -35.8745 -18.4485 -18.4485 -14.7599 -14.7599 -14.5726 -14.5726 -14.4435 -14.4435 -5.0318 -5.0318 -3.1864 -3.1864 -2.8741 -2.8741 2.7135 2.7135 3.0608 3.0608 3.1146 3.1146 3.6717 3.6717 3.9776 3.9776 4.0649 4.0649 4.2055 4.2055 4.3781 4.3781 4.7967 4.7967 13.4122 13.4122 14.3502 14.3502 14.8856 14.8856 15.4597 15.4611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 7580 PWs) bands (ev): -35.8742 -35.8742 -18.4171 -18.4171 -14.7370 -14.7370 -14.6091 -14.6091 -14.4740 -14.4740 -5.0592 -5.0592 -3.2504 -3.2504 -2.8624 -2.8624 2.7740 2.7740 2.9187 2.9187 3.1247 3.1247 3.6885 3.6885 3.9694 3.9694 4.0826 4.0826 4.1454 4.1454 4.6164 4.6164 4.6399 4.6399 13.7796 13.7796 14.1160 14.1160 15.5402 15.5402 15.6050 15.6050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 7532 PWs) bands (ev): -35.8738 -35.8738 -18.3892 -18.3892 -14.6436 -14.6436 -14.6390 -14.6390 -14.5716 -14.5716 -5.1054 -5.1054 -3.3469 -3.3469 -2.8513 -2.8513 2.6172 2.6172 2.9541 2.9541 3.5229 3.5229 3.5488 3.5488 3.5518 3.5518 4.2290 4.2290 4.3224 4.3224 4.6751 4.6751 4.7029 4.7029 13.7476 13.7476 14.0695 14.0695 15.6373 15.6373 15.7138 15.7138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 7559 PWs) bands (ev): -35.8755 -35.8755 -18.5490 -18.5490 -14.7653 -14.7653 -14.4262 -14.4262 -14.4253 -14.4253 -5.0010 -5.0010 -3.1164 -3.1164 -2.9092 -2.9092 2.5701 2.5701 3.2901 3.2901 3.3440 3.3440 3.7513 3.7513 3.7638 3.7638 4.0786 4.0786 4.2305 4.2305 4.7613 4.7613 4.8439 4.8439 12.7034 12.7034 12.7161 12.7161 14.1370 14.1370 15.0720 15.0720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 7568 PWs) bands (ev): -35.8748 -35.8748 -18.4824 -18.4824 -14.7839 -14.7839 -14.5216 -14.5216 -14.4157 -14.4157 -5.0204 -5.0204 -3.1477 -3.1477 -2.9128 -2.9128 2.5327 2.5327 3.2144 3.2144 3.4588 3.4588 3.6684 3.6684 3.7880 3.7880 3.9270 3.9270 4.2850 4.2850 4.6194 4.6194 4.7102 4.7102 13.2342 13.2342 13.7162 13.7162 14.6478 14.6478 15.0807 15.0809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 7600 PWs) bands (ev): -35.8745 -35.8745 -18.4477 -18.4477 -14.7970 -14.7970 -14.5670 -14.5670 -14.4106 -14.4106 -5.0280 -5.0280 -3.1434 -3.1434 -2.9412 -2.9412 2.6727 2.6727 3.1338 3.1338 3.1635 3.1635 3.6535 3.6535 3.8734 3.8734 4.2596 4.2596 4.3452 4.3452 4.3857 4.3857 4.5010 4.5010 13.6141 13.6141 14.1598 14.1598 14.9069 14.9070 14.9726 14.9727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 7576 PWs) bands (ev): -35.8742 -35.8742 -18.4274 -18.4274 -14.7480 -14.7480 -14.5639 -14.5639 -14.4732 -14.4732 -5.1045 -5.1045 -3.2853 -3.2853 -3.0032 -3.0032 2.5337 2.5337 3.2173 3.2173 3.5140 3.5140 3.6845 3.6845 3.8407 3.8407 4.0419 4.0419 4.4447 4.4447 4.4920 4.4920 4.7687 4.7687 13.7337 13.7337 14.2503 14.2503 14.4620 14.4620 14.9516 14.9517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 7578 PWs) bands (ev): -35.8738 -35.8738 -18.3991 -18.3991 -14.7176 -14.7176 -14.6091 -14.6091 -14.4914 -14.4914 -5.1445 -5.1445 -3.3452 -3.3452 -3.0563 -3.0563 2.6582 2.6582 3.0071 3.0071 3.5297 3.5297 3.7195 3.7195 3.9253 3.9253 4.2753 4.2753 4.3245 4.3245 4.6136 4.6136 4.6340 4.6340 13.9477 13.9477 14.1534 14.1534 14.6838 14.6838 14.7975 14.7975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 7572 PWs) bands (ev): -35.8735 -35.8735 -18.3742 -18.3742 -14.6327 -14.6327 -14.6292 -14.6292 -14.5787 -14.5787 -5.2021 -5.2021 -3.4437 -3.4437 -3.1051 -3.1051 2.6698 2.6698 2.9762 2.9762 3.6437 3.6437 3.7143 3.7143 3.9262 3.9262 4.3268 4.3268 4.3755 4.3755 4.6781 4.6781 4.7132 4.7132 13.5469 13.5469 14.4799 14.4799 14.6779 14.6779 14.7390 14.7391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 7583 PWs) bands (ev): -35.8735 -35.8735 -18.3844 -18.3844 -14.7113 -14.7113 -14.5470 -14.5470 -14.5462 -14.5462 -5.2447 -5.2447 -3.4584 -3.4584 -3.2598 -3.2598 2.4600 2.4600 3.3901 3.3901 3.7148 3.7148 3.8317 3.8317 4.1092 4.1092 4.1230 4.1230 4.5676 4.5676 4.6733 4.6733 4.7232 4.7232 13.8149 13.8149 13.8446 13.8446 13.9325 13.9325 15.3524 15.3524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 7582 PWs) bands (ev): -35.8732 -35.8732 -18.3625 -18.3625 -14.6672 -14.6672 -14.6096 -14.6096 -14.5378 -14.5378 -5.3123 -5.3123 -3.5310 -3.5310 -3.3904 -3.3904 2.4560 2.4560 3.3962 3.3962 3.7779 3.7779 3.9298 3.9298 4.1412 4.1412 4.5393 4.5393 4.5683 4.5683 4.6399 4.6399 4.6460 4.6460 13.5896 13.5896 13.6330 13.6330 13.7803 13.7803 15.3424 15.3424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 7580 PWs) bands (ev): -35.8729 -35.8729 -18.3439 -18.3439 -14.6108 -14.6108 -14.6095 -14.6095 -14.5927 -14.5927 -5.3948 -5.3948 -3.6274 -3.6274 -3.5313 -3.5313 2.3884 2.3884 3.5442 3.5442 3.8476 3.8476 3.9627 3.9627 4.4560 4.4560 4.5738 4.5738 4.5889 4.5889 4.6854 4.6854 4.7346 4.7346 13.1484 13.1484 13.4206 13.4206 13.4961 13.4961 15.7427 15.7427 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 7568 PWs) bands (ev): -35.8725 -35.8725 -18.3286 -18.3286 -14.5997 -14.5997 -14.5997 -14.5997 -14.5996 -14.5996 -5.4910 -5.4910 -3.7150 -3.7150 -3.7150 -3.7150 2.2909 2.2909 3.6871 3.6871 4.0380 4.0380 4.0380 4.0380 4.6840 4.6840 4.6840 4.6840 4.7222 4.7222 4.7568 4.7568 4.7568 4.7568 12.9274 12.9274 12.9274 12.9274 13.0131 13.0131 16.7956 16.7956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.2320 ev ! total energy = -224.58970907 Ry Harris-Foulkes estimate = -224.58970907 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -65.83558205 Ry hartree contribution = 53.79068448 Ry xc contribution = -53.14578650 Ry ewald contribution = -159.39902501 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file BaLiF3.save init_run : 0.86s CPU 0.94s WALL ( 1 calls) electrons : 17.60s CPU 17.89s WALL ( 1 calls) Called by init_run: wfcinit : 0.64s CPU 0.67s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 14.99s CPU 15.20s WALL ( 7 calls) sum_band : 2.29s CPU 2.33s WALL ( 7 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.29s CPU 0.31s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 300 calls) cegterg : 14.43s CPU 14.59s WALL ( 140 calls) Called by sum_band: sum_band:bec : 0.21s CPU 0.20s WALL ( 140 calls) addusdens : 0.19s CPU 0.20s WALL ( 7 calls) Called by *egterg: h_psi : 10.42s CPU 10.55s WALL ( 655 calls) s_psi : 0.28s CPU 0.29s WALL ( 655 calls) g_psi : 0.02s CPU 0.03s WALL ( 495 calls) cdiaghg : 2.60s CPU 2.76s WALL ( 635 calls) cegterg:over : 0.51s CPU 0.46s WALL ( 495 calls) cegterg:upda : 0.50s CPU 0.46s WALL ( 495 calls) cegterg:last : 0.10s CPU 0.13s WALL ( 140 calls) cdiaghg:chol : 0.16s CPU 0.17s WALL ( 635 calls) cdiaghg:inve : 0.04s CPU 0.08s WALL ( 635 calls) cdiaghg:para : 0.11s CPU 0.16s WALL ( 1270 calls) Called by h_psi: h_psi:vloc : 9.59s CPU 9.73s WALL ( 655 calls) h_psi:vnl : 0.78s CPU 0.78s WALL ( 655 calls) add_vuspsi : 0.35s CPU 0.34s WALL ( 655 calls) General routines calbec : 0.53s CPU 0.55s WALL ( 795 calls) fft : 0.04s CPU 0.05s WALL ( 148 calls) fftw : 10.78s CPU 10.91s WALL ( 78752 calls) Parallel routines fft_scatter : 3.69s CPU 3.89s WALL ( 78900 calls) PWSCF : 21.11s CPU 22.28s WALL This run was terminated on: 13:49:23 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=