Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:46:41 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 65 31 9 2397 790 129 Max 66 32 10 2402 807 132 Sum 2361 1129 341 86407 28671 4697 bravais-lattice index = 14 lattice parameter (alat) = 8.4471 a.u. unit-cell volume = 602.7248 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 416.0000 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)= 8.447075 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 Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 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 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 Hg 12.00 200.59000 Hg( 1.00) F 7.00 18.99840 F( 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: 86407 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 28671 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 212, 50) NL pseudopotentials 0.18 Mb ( 106, 110) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2399) G-vector shells 0.00 Mb ( 504) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 212, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.17 Mb ( 110, 2, 50) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 41.97707, renormalised to 42.00000 Starting wfc are 58 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 53.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 5.8 secs total energy = -304.84516338 Ry Harris-Foulkes estimate = -305.37951894 Ry estimated scf accuracy < 0.68469268 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 4.4 total cpu time spent up to now is 8.3 secs total energy = -304.97108603 Ry Harris-Foulkes estimate = -305.48828662 Ry estimated scf accuracy < 1.15095613 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 2.0 total cpu time spent up to now is 10.2 secs total energy = -305.20673580 Ry Harris-Foulkes estimate = -305.20931681 Ry estimated scf accuracy < 0.00695989 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 4.8 total cpu time spent up to now is 13.1 secs total energy = -305.21064753 Ry Harris-Foulkes estimate = -305.21131112 Ry estimated scf accuracy < 0.00120437 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-06, avg # of iterations = 3.0 total cpu time spent up to now is 15.0 secs total energy = -305.21079186 Ry Harris-Foulkes estimate = -305.21083137 Ry estimated scf accuracy < 0.00007571 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-07, avg # of iterations = 4.0 total cpu time spent up to now is 17.5 secs total energy = -305.21082975 Ry Harris-Foulkes estimate = -305.21083073 Ry estimated scf accuracy < 0.00000597 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 2.5 total cpu time spent up to now is 19.3 secs total energy = -305.21083056 Ry Harris-Foulkes estimate = -305.21083060 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-10, avg # of iterations = 4.4 total cpu time spent up to now is 22.3 secs total energy = -305.21083069 Ry Harris-Foulkes estimate = -305.21083070 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-11, avg # of iterations = 2.2 total cpu time spent up to now is 24.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3695 PWs) bands (ev): -20.0660 -20.0660 -16.9827 -16.9827 -16.7303 -16.7303 -16.7303 -16.7303 -4.7371 -4.7371 -3.8711 -3.8711 -3.8711 -3.8711 -0.5275 -0.5275 -0.5275 -0.5275 0.4051 0.4051 0.7071 0.7071 0.7071 0.7071 1.1062 1.1062 1.5348 1.5348 1.5348 1.5348 2.1198 2.1198 2.1198 2.1198 2.1486 2.1486 2.1727 2.1727 2.2528 2.2528 2.2528 2.2528 5.5550 5.5550 12.0319 12.0319 12.0320 12.0320 12.0320 12.0320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 3635 PWs) bands (ev): -20.0615 -20.0615 -16.9657 -16.9657 -16.7296 -16.7296 -16.7294 -16.7294 -4.7357 -4.7357 -3.8761 -3.8761 -3.8610 -3.8610 -0.9305 -0.9305 -0.5463 -0.5463 0.1424 0.1424 0.5228 0.5228 0.6949 0.6949 0.9857 0.9857 1.5139 1.5139 1.7406 1.7406 2.0958 2.0958 2.1282 2.1282 2.1739 2.1739 2.2484 2.2484 2.4104 2.4104 2.5435 2.5435 6.1269 6.1269 11.8982 11.8982 12.2048 12.2048 12.4764 12.4764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 3595 PWs) bands (ev): -20.0526 -20.0526 -16.9351 -16.9351 -16.7284 -16.7284 -16.7237 -16.7237 -4.7334 -4.7334 -3.8853 -3.8853 -3.8407 -3.8407 -1.6538 -1.6538 -0.5861 -0.5861 -0.1927 -0.1927 0.5556 0.5556 0.6691 0.6691 0.8140 0.8140 1.5026 1.5026 1.6710 1.6710 2.0346 2.0346 2.1053 2.1053 2.1398 2.1398 2.3668 2.3668 2.7301 2.7301 3.0129 3.0129 7.4538 7.4538 11.3891 11.3891 12.5764 12.5764 13.7127 13.7127 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 3588 PWs) bands (ev): -20.0481 -20.0481 -16.9221 -16.9221 -16.7278 -16.7278 -16.7182 -16.7182 -4.7326 -4.7326 -3.8896 -3.8896 -3.8305 -3.8305 -1.9627 -1.9627 -0.6069 -0.6069 -0.2961 -0.2961 0.5654 0.5654 0.6553 0.6553 0.7491 0.7491 1.5010 1.5010 1.6097 1.6097 2.0043 2.0043 2.0885 2.0885 2.1205 2.1205 2.4423 2.4423 2.8703 2.8703 3.1668 3.1668 8.3302 8.3302 10.8851 10.8851 12.7785 12.7785 13.6793 13.6794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 3601 PWs) bands (ev): -20.0574 -20.0574 -16.9470 -16.9470 -16.7307 -16.7307 -16.7274 -16.7274 -4.7371 -4.7371 -3.8828 -3.8828 -3.8560 -3.8560 -1.0478 -1.0478 -0.7965 -0.7965 0.0666 0.0666 0.1338 0.1338 0.6101 0.6101 0.8472 0.8472 1.6616 1.6616 1.8769 1.8769 2.0448 2.0448 2.1693 2.1693 2.2257 2.2257 2.3639 2.3639 2.4217 2.4217 3.0327 3.0327 6.5652 6.5652 12.0289 12.0289 12.4201 12.4201 12.5710 12.5710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 3599 PWs) bands (ev): -20.0492 -20.0492 -16.9127 -16.9127 -16.7298 -16.7298 -16.7229 -16.7229 -4.7403 -4.7403 -3.8974 -3.8974 -3.8440 -3.8440 -1.6685 -1.6685 -0.9059 -0.9059 -0.2704 -0.2704 0.0355 0.0355 0.5574 0.5574 0.7496 0.7496 1.6856 1.6856 1.8392 1.8392 2.0485 2.0485 2.1380 2.1380 2.3179 2.3179 2.4582 2.4582 2.7247 2.7247 3.5934 3.5934 7.7085 7.7085 11.6379 11.6379 12.7556 12.7556 13.5029 13.5030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 3594 PWs) bands (ev): -20.0451 -20.0451 -16.8978 -16.8978 -16.7288 -16.7288 -16.7187 -16.7187 -4.7422 -4.7422 -3.9047 -3.9047 -3.8377 -3.8377 -1.9714 -1.9714 -0.9264 -0.9264 -0.3758 -0.3758 -0.0014 -0.0014 0.5155 0.5155 0.7381 0.7381 1.6986 1.6986 1.7812 1.7812 2.0579 2.0579 2.1109 2.1109 2.3170 2.3170 2.5545 2.5545 2.8679 2.8679 3.7647 3.7647 8.5139 8.5139 11.1513 11.1513 12.9986 12.9986 13.5226 13.5226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 3604 PWs) bands (ev): -20.0426 -20.0426 -16.8689 -16.8689 -16.7326 -16.7326 -16.7201 -16.7201 -4.7550 -4.7550 -3.9295 -3.9295 -3.8406 -3.8406 -1.7808 -1.7808 -1.5126 -1.5126 -0.3905 -0.3905 -0.3618 -0.3618 0.3835 0.3835 0.7900 0.7900 1.7732 1.7732 1.9577 1.9577 1.9960 1.9960 2.3637 2.3637 2.4005 2.4005 2.6278 2.6278 2.7765 2.7765 4.4612 4.4612 8.4722 8.4722 12.0232 12.0232 12.8600 12.8600 13.4870 13.4870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 3604 PWs) bands (ev): -20.0392 -20.0392 -16.8479 -16.8479 -16.7333 -16.7333 -16.7181 -16.7181 -4.7627 -4.7627 -3.9468 -3.9468 -3.8368 -3.8368 -2.0018 -2.0018 -1.6130 -1.6130 -0.5014 -0.5014 -0.4191 -0.4191 0.3173 0.3173 0.8065 0.8065 1.8141 1.8141 1.9395 1.9395 2.0160 2.0160 2.3643 2.3643 2.4915 2.4915 2.6677 2.6677 2.8812 2.8812 4.7647 4.7647 9.0762 9.0762 11.8428 11.8428 13.0102 13.0102 13.3818 13.3818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 3556 PWs) bands (ev): -20.0362 -20.0362 -16.8217 -16.8217 -16.7368 -16.7368 -16.7172 -16.7172 -4.7736 -4.7736 -3.9694 -3.9694 -3.8330 -3.8330 -2.0683 -2.0683 -1.8684 -1.8684 -0.5986 -0.5986 -0.4976 -0.4976 0.2460 0.2460 0.8287 0.8287 1.8478 1.8478 1.9861 1.9861 2.0168 2.0168 2.4793 2.4793 2.4990 2.4990 2.7375 2.7375 2.9315 2.9315 5.1493 5.1493 9.5268 9.5268 12.3785 12.3785 12.9251 12.9251 12.9887 12.9887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 3620 PWs) bands (ev): -20.0537 -20.0537 -16.9271 -16.9271 -16.7312 -16.7312 -16.7263 -16.7263 -4.7418 -4.7418 -3.8942 -3.8942 -3.8554 -3.8554 -1.0822 -1.0822 -1.0237 -1.0237 -0.0800 -0.0800 0.1091 0.1091 0.1156 0.1156 0.6737 0.6737 1.7989 1.7989 1.9948 1.9948 2.1337 2.1337 2.2242 2.2242 2.2554 2.2554 2.4189 2.4189 3.0277 3.0277 3.0383 3.0383 6.9306 6.9306 12.3105 12.3105 12.5181 12.5181 12.5705 12.5705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 3605 PWs) bands (ev): -20.0462 -20.0462 -16.8900 -16.8900 -16.7305 -16.7305 -16.7223 -16.7223 -4.7515 -4.7515 -3.9143 -3.9143 -3.8566 -3.8566 -1.6792 -1.6792 -1.0697 -1.0697 -0.4179 -0.4179 -0.0373 -0.0373 0.0558 0.0558 0.4944 0.4944 1.8572 1.8572 2.0116 2.0116 2.1881 2.1881 2.2240 2.2240 2.4141 2.4141 2.6582 2.6582 3.0358 3.0358 3.7628 3.7628 7.9399 7.9399 11.8568 11.8568 12.8406 12.8406 13.4371 13.4371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 3608 PWs) bands (ev): -20.0425 -20.0425 -16.8735 -16.8735 -16.7294 -16.7294 -16.7186 -16.7186 -4.7565 -4.7565 -3.9237 -3.9237 -3.8579 -3.8579 -1.9774 -1.9774 -1.0801 -1.0801 -0.5173 -0.5173 -0.0681 -0.0681 0.0178 0.0178 0.4400 0.4400 1.8587 1.8587 1.9971 1.9971 2.1697 2.1697 2.2350 2.2350 2.5253 2.5253 2.7803 2.7803 3.0434 3.0434 3.9862 3.9862 8.6859 8.6859 11.3441 11.3441 13.1371 13.1371 13.2351 13.2351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 3598 PWs) bands (ev): -20.0401 -20.0401 -16.8453 -16.8453 -16.7320 -16.7320 -16.7195 -16.7195 -4.7744 -4.7744 -3.9512 -3.9512 -3.8776 -3.8776 -1.7794 -1.7794 -1.5489 -1.5489 -0.6380 -0.6380 -0.3662 -0.3662 -0.0061 -0.0061 0.3048 0.3048 2.0083 2.0083 2.1367 2.1367 2.3153 2.3153 2.3708 2.3708 2.4487 2.4487 2.7963 2.7963 3.3151 3.3151 4.4571 4.4571 8.6440 8.6440 12.1287 12.1287 12.6247 12.6247 13.3806 13.3806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 3580 PWs) bands (ev): -20.0370 -20.0370 -16.8239 -16.8239 -16.7323 -16.7323 -16.7173 -16.7173 -4.7860 -4.7860 -3.9703 -3.9703 -3.8870 -3.8870 -2.0010 -2.0010 -1.6317 -1.6317 -0.6979 -0.6979 -0.4527 -0.4527 -0.0229 -0.0229 0.2405 0.2405 2.0592 2.0592 2.1357 2.1357 2.3577 2.3577 2.4164 2.4164 2.5198 2.5198 2.8973 2.8973 3.3366 3.3366 4.7719 4.7719 9.2199 9.2199 11.7946 11.7946 12.6080 12.6080 13.5374 13.5374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 3580 PWs) bands (ev): -20.0343 -20.0343 -16.7980 -16.7980 -16.7349 -16.7349 -16.7161 -16.7161 -4.8011 -4.8011 -3.9958 -3.9958 -3.8983 -3.8983 -2.0633 -2.0633 -1.8760 -1.8760 -0.7414 -0.7414 -0.5548 -0.5548 -0.0247 -0.0247 0.1629 0.1629 2.1185 2.1185 2.1723 2.1723 2.4554 2.4554 2.5072 2.5072 2.5135 2.5135 2.9702 2.9702 3.3666 3.3666 5.1505 5.1505 9.6657 9.6657 11.9535 11.9535 12.4988 12.4988 13.2499 13.2499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 3608 PWs) bands (ev): -20.0352 -20.0352 -16.7985 -16.7985 -16.7306 -16.7306 -16.7174 -16.7174 -4.8135 -4.8135 -3.9958 -3.9958 -3.9471 -3.9471 -1.7887 -1.7887 -1.7633 -1.7633 -1.1879 -1.1879 -0.3847 -0.3847 -0.3343 -0.3343 0.1440 0.1440 2.2792 2.2792 2.3275 2.3275 2.3958 2.3958 2.4250 2.4250 2.5118 2.5118 2.9176 2.9176 4.4351 4.4351 4.4589 4.4589 9.1918 9.1918 11.9141 11.9141 12.3460 12.3460 12.8435 12.8435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 3598 PWs) bands (ev): -20.0327 -20.0327 -16.7763 -16.7763 -16.7295 -16.7295 -16.7153 -16.7153 -4.8331 -4.8331 -4.0194 -4.0194 -3.9791 -3.9791 -2.0072 -2.0072 -1.7750 -1.7750 -1.2989 -1.2989 -0.4491 -0.4491 -0.3600 -0.3600 0.0927 0.0927 2.3210 2.3210 2.3766 2.3766 2.4317 2.4317 2.5048 2.5048 2.5677 2.5677 2.9999 2.9999 4.4406 4.4406 4.8726 4.8726 9.6876 9.6876 11.5446 11.5446 12.0601 12.0601 12.8954 12.8954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 3588 PWs) bands (ev): -20.0306 -20.0306 -16.7543 -16.7543 -16.7265 -16.7265 -16.7137 -16.7137 -4.8570 -4.8570 -4.0478 -4.0478 -4.0183 -4.0183 -2.0554 -2.0554 -1.9347 -1.9347 -1.4293 -1.4293 -0.4886 -0.4886 -0.3946 -0.3946 0.0441 0.0441 2.3879 2.3879 2.4273 2.4273 2.5062 2.5062 2.5875 2.5875 2.5897 2.5897 3.0678 3.0678 4.6351 4.6351 5.1532 5.1532 10.1428 10.1428 11.3076 11.3076 11.8238 11.8238 12.3698 12.3698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 3544 PWs) bands (ev): -20.0287 -20.0287 -16.7419 -16.7419 -16.7124 -16.7124 -16.7124 -16.7124 -4.8853 -4.8853 -4.0735 -4.0735 -4.0735 -4.0735 -2.0521 -2.0521 -2.0521 -2.0521 -1.6517 -1.6517 -0.4685 -0.4685 -0.4685 -0.4685 0.0056 0.0056 2.4902 2.4902 2.5197 2.5197 2.5197 2.5197 2.6405 2.6405 2.6405 2.6405 3.1307 3.1307 5.1548 5.1548 5.1548 5.1548 10.8526 10.8526 10.9073 10.9073 11.5495 11.5495 11.5495 11.5495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3727 ev ! total energy = -305.21083069 Ry Harris-Foulkes estimate = -305.21083069 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -111.28738062 Ry hartree contribution = 83.93709911 Ry xc contribution = -80.33689170 Ry ewald contribution = -197.52365748 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file RbHgF3.save init_run : 0.91s CPU 1.11s WALL ( 1 calls) electrons : 19.80s CPU 20.40s WALL ( 1 calls) Called by init_run: wfcinit : 0.55s CPU 0.63s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 16.30s CPU 16.76s WALL ( 9 calls) sum_band : 2.81s CPU 2.84s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.64s CPU 0.68s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.04s WALL ( 380 calls) cegterg : 15.85s CPU 16.08s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.42s WALL ( 180 calls) addusdens : 0.55s CPU 0.55s WALL ( 9 calls) Called by *egterg: h_psi : 9.85s CPU 10.04s WALL ( 850 calls) s_psi : 0.46s CPU 0.45s WALL ( 850 calls) g_psi : 0.02s CPU 0.02s WALL ( 650 calls) cdiaghg : 4.66s CPU 4.71s WALL ( 830 calls) cegterg:over : 0.42s CPU 0.46s WALL ( 650 calls) cegterg:upda : 0.38s CPU 0.37s WALL ( 650 calls) cegterg:last : 0.11s CPU 0.12s WALL ( 180 calls) cdiaghg:chol : 0.23s CPU 0.27s WALL ( 830 calls) cdiaghg:inve : 0.16s CPU 0.17s WALL ( 830 calls) cdiaghg:para : 0.32s CPU 0.28s WALL ( 1660 calls) Called by h_psi: h_psi:vloc : 8.74s CPU 8.96s WALL ( 850 calls) h_psi:vnl : 1.09s CPU 1.06s WALL ( 850 calls) add_vuspsi : 0.55s CPU 0.52s WALL ( 850 calls) General routines calbec : 0.68s CPU 0.69s WALL ( 1030 calls) fft : 0.09s CPU 0.09s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 9.48s CPU 9.71s WALL ( 123920 calls) interpolate : 0.04s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 3.64s CPU 3.65s WALL ( 124290 calls) PWSCF : 23.67s CPU 25.43s WALL This run was terminated on: 17:47: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=