Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:26:46 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 36 22 6 1008 456 76 Max 37 23 7 1013 470 79 Sum 1321 793 241 36377 16663 2777 bravais-lattice index = 14 lattice parameter (alat) = 7.1810 a.u. unit-cell volume = 370.2945 (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 = 48.0000 Ry charge density cutoff = 324.0000 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)= 7.180959 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 O 6.00 15.99940 O( 1.00) Sn 14.00 118.71000 Sn( 1.00) Ca 10.00 40.07800 Ca( 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 = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 Dense grid: 36377 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 16663 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 134, 50) NL pseudopotentials 0.11 Mb ( 67, 110) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1011) G-vector shells 0.00 Mb ( 268) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 134, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.17 Mb ( 110, 2, 50) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 41.99405, renormalised to 42.00000 Starting wfc are 58 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 34.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 4.7 secs total energy = -332.97122869 Ry Harris-Foulkes estimate = -335.43949333 Ry estimated scf accuracy < 3.13002512 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-03, avg # of iterations = 3.8 total cpu time spent up to now is 6.3 secs total energy = -333.23349988 Ry Harris-Foulkes estimate = -336.82146096 Ry estimated scf accuracy < 9.07609240 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-03, avg # of iterations = 3.6 total cpu time spent up to now is 7.7 secs total energy = -334.72515920 Ry Harris-Foulkes estimate = -334.72654940 Ry estimated scf accuracy < 0.06801233 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 5.0 total cpu time spent up to now is 9.6 secs total energy = -334.83311339 Ry Harris-Foulkes estimate = -334.83230068 Ry estimated scf accuracy < 0.00967171 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 2.1 total cpu time spent up to now is 10.7 secs total energy = -334.83559800 Ry Harris-Foulkes estimate = -334.83427061 Ry estimated scf accuracy < 0.01054795 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 3.0 total cpu time spent up to now is 11.9 secs total energy = -334.83610517 Ry Harris-Foulkes estimate = -334.83701525 Ry estimated scf accuracy < 0.02094147 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 1.0 total cpu time spent up to now is 12.8 secs total energy = -334.83489277 Ry Harris-Foulkes estimate = -334.83622761 Ry estimated scf accuracy < 0.01926795 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 1.0 total cpu time spent up to now is 13.7 secs total energy = -334.83457435 Ry Harris-Foulkes estimate = -334.83497678 Ry estimated scf accuracy < 0.01625675 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 1.0 total cpu time spent up to now is 14.7 secs total energy = -334.83377649 Ry Harris-Foulkes estimate = -334.83460974 Ry estimated scf accuracy < 0.01534290 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 1.0 total cpu time spent up to now is 15.7 secs total energy = -334.83379837 Ry Harris-Foulkes estimate = -334.83382510 Ry estimated scf accuracy < 0.01304061 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 1.0 total cpu time spent up to now is 16.7 secs total energy = -334.83391404 Ry Harris-Foulkes estimate = -334.83381333 Ry estimated scf accuracy < 0.01289227 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 1.0 total cpu time spent up to now is 17.7 secs total energy = -334.82659166 Ry Harris-Foulkes estimate = -334.83392402 Ry estimated scf accuracy < 0.01288586 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 4.1 total cpu time spent up to now is 19.2 secs total energy = -334.82992639 Ry Harris-Foulkes estimate = -334.83025728 Ry estimated scf accuracy < 0.00064604 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 4.0 total cpu time spent up to now is 20.7 secs total energy = -334.83015081 Ry Harris-Foulkes estimate = -334.83012579 Ry estimated scf accuracy < 0.00005110 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 4.3 total cpu time spent up to now is 22.3 secs total energy = -334.83014872 Ry Harris-Foulkes estimate = -334.83016835 Ry estimated scf accuracy < 0.00008910 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 1.0 total cpu time spent up to now is 23.2 secs total energy = -334.83013381 Ry Harris-Foulkes estimate = -334.83015024 Ry estimated scf accuracy < 0.00005127 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 2.9 total cpu time spent up to now is 24.5 secs total energy = -334.83014201 Ry Harris-Foulkes estimate = -334.83013956 Ry estimated scf accuracy < 0.00001022 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-08, avg # of iterations = 2.9 total cpu time spent up to now is 25.7 secs total energy = -334.83014505 Ry Harris-Foulkes estimate = -334.83014281 Ry estimated scf accuracy < 0.00001559 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-08, avg # of iterations = 1.6 total cpu time spent up to now is 26.7 secs total energy = -334.83014408 Ry Harris-Foulkes estimate = -334.83014537 Ry estimated scf accuracy < 0.00002169 Ry iteration # 20 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-08, avg # of iterations = 1.0 total cpu time spent up to now is 27.7 secs total energy = -334.83013546 Ry Harris-Foulkes estimate = -334.83014417 Ry estimated scf accuracy < 0.00001879 Ry iteration # 21 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-08, avg # of iterations = 4.0 total cpu time spent up to now is 29.2 secs total energy = -334.83014366 Ry Harris-Foulkes estimate = -334.83013888 Ry estimated scf accuracy < 0.00000271 Ry iteration # 22 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-09, avg # of iterations = 4.8 total cpu time spent up to now is 31.2 secs total energy = -334.83014468 Ry Harris-Foulkes estimate = -334.83015207 Ry estimated scf accuracy < 0.00004672 Ry iteration # 23 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-09, avg # of iterations = 3.2 total cpu time spent up to now is 32.5 secs total energy = -334.83014173 Ry Harris-Foulkes estimate = -334.83014522 Ry estimated scf accuracy < 0.00002816 Ry iteration # 24 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-09, avg # of iterations = 3.5 total cpu time spent up to now is 33.9 secs total energy = -334.83013698 Ry Harris-Foulkes estimate = -334.83014234 Ry estimated scf accuracy < 0.00001548 Ry iteration # 25 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.45E-09, avg # of iterations = 4.2 total cpu time spent up to now is 35.5 secs total energy = -334.83013901 Ry Harris-Foulkes estimate = -334.83013869 Ry estimated scf accuracy < 0.00000149 Ry iteration # 26 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-09, avg # of iterations = 1.6 total cpu time spent up to now is 36.6 secs total energy = -334.83013802 Ry Harris-Foulkes estimate = -334.83013906 Ry estimated scf accuracy < 0.00000182 Ry iteration # 27 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-09, avg # of iterations = 3.0 total cpu time spent up to now is 37.8 secs total energy = -334.83013832 Ry Harris-Foulkes estimate = -334.83013833 Ry estimated scf accuracy < 0.00000002 Ry iteration # 28 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-11, avg # of iterations = 5.0 total cpu time spent up to now is 39.9 secs total energy = -334.83013838 Ry Harris-Foulkes estimate = -334.83013840 Ry estimated scf accuracy < 0.00000003 Ry iteration # 29 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-11, avg # of iterations = 4.0 total cpu time spent up to now is 41.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -24.3040 -24.3040 -10.2308 -10.2308 -10.2308 -10.2308 -9.2114 -9.2114 -9.2114 -9.2114 -9.1615 -9.1615 -6.4721 -6.4721 -6.1606 -6.1606 -6.1606 -6.1606 -6.1323 -6.1323 -5.4510 -5.4510 -5.4510 -5.4510 6.8458 6.8458 8.1474 8.1474 8.2882 8.2882 8.2882 8.2882 9.6573 9.6573 9.6573 9.6573 9.6738 9.6738 11.9218 11.9218 12.0112 12.0112 12.0112 12.0112 18.2736 18.2736 19.1162 19.1164 19.1165 19.1165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1429 ( 2060 PWs) bands (ev): -24.2953 -24.2953 -10.2306 -10.2306 -10.2298 -10.2298 -9.2124 -9.2124 -9.2087 -9.2087 -9.1651 -9.1651 -7.3887 -7.3887 -6.3512 -6.3512 -6.1471 -6.1471 -5.8897 -5.8897 -5.4545 -5.4545 -4.2825 -4.2825 6.1427 6.1427 8.2037 8.2037 8.2975 8.2975 9.0750 9.0750 9.5582 9.5582 9.5614 9.5614 9.5773 9.5773 11.3290 11.3290 11.9419 11.9419 12.0005 12.0005 17.4637 17.4637 18.2492 18.2492 18.5338 18.5338 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 0.2520 0.2520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2857 ( 2060 PWs) bands (ev): -24.2756 -24.2756 -10.2314 -10.2314 -10.2277 -10.2277 -9.2249 -9.2249 -9.2034 -9.2034 -9.1723 -9.1723 -8.3037 -8.3037 -6.3260 -6.3260 -6.1170 -6.1170 -5.8269 -5.8269 -5.4624 -5.4624 -2.6719 -2.6719 5.2941 5.2941 8.1962 8.1962 8.2748 8.2748 9.3740 9.3740 9.3938 9.3938 9.4136 9.4136 9.4433 9.4433 10.8362 10.8362 11.9208 11.9208 11.9837 11.9837 15.8239 15.8239 17.5953 17.5953 18.0282 18.0282 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 0.0000 0.0000 k = 0.0000 0.0000 0.4286 ( 2064 PWs) bands (ev): -24.2596 -24.2596 -10.2338 -10.2338 -10.2260 -10.2260 -9.2669 -9.2669 -9.2010 -9.2010 -9.1760 -9.1760 -8.7463 -8.7463 -6.3035 -6.3035 -6.0928 -6.0928 -5.7811 -5.7811 -5.4689 -5.4689 -1.5008 -1.5008 4.8213 4.8213 8.1407 8.1407 8.2058 8.2058 8.3134 8.3134 9.2275 9.2275 9.3499 9.3499 9.3635 9.3635 11.9105 11.9105 11.9751 11.9751 12.0458 12.0458 14.2906 14.2906 17.2025 17.2025 17.6743 17.6743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1429 ( 2055 PWs) bands (ev): -24.2866 -24.2866 -10.2314 -10.2314 -10.2279 -10.2279 -9.2138 -9.2138 -9.2046 -9.2046 -9.1689 -9.1689 -7.4636 -7.4636 -7.2598 -7.2598 -6.2352 -6.2352 -5.6681 -5.6681 -4.3943 -4.3943 -4.1793 -4.1793 5.7293 5.7293 8.2227 8.2227 8.3149 8.3149 9.0556 9.0556 9.4544 9.4544 9.7554 9.7554 9.7618 9.7618 11.2238 11.2238 11.4176 11.4176 11.9595 11.9595 17.0815 17.0815 17.8141 17.8141 18.1489 18.1489 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 0.9987 0.9987 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2857 ( 2067 PWs) bands (ev): -24.2670 -24.2670 -10.2315 -10.2315 -10.2261 -10.2261 -9.2211 -9.2211 -9.2004 -9.2004 -9.1761 -9.1761 -8.2981 -8.2981 -7.3248 -7.3248 -6.2104 -6.2104 -5.6247 -5.6247 -4.2765 -4.2765 -2.6626 -2.6626 5.0491 5.0491 8.1437 8.1437 8.3125 8.3125 8.8878 8.8878 9.2797 9.2797 9.5958 9.5958 9.7807 9.7807 10.9409 10.9409 11.3907 11.3907 11.9381 11.9381 15.8226 15.8226 17.2878 17.2878 17.7008 17.7008 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 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.4286 ( 2082 PWs) bands (ev): -24.2512 -24.2512 -10.2323 -10.2323 -10.2254 -10.2254 -9.2527 -9.2527 -9.2005 -9.2005 -9.1790 -9.1790 -8.7489 -8.7489 -7.3056 -7.3056 -6.1893 -6.1893 -5.5950 -5.5950 -4.2586 -4.2586 -1.4930 -1.4930 4.6266 4.6266 7.9680 7.9680 8.2665 8.2665 8.3166 8.3166 9.0217 9.0217 9.2250 9.2250 9.7278 9.7278 11.2243 11.2243 11.9266 11.9266 12.0055 12.0055 14.6640 14.6640 16.9541 16.9541 17.4044 17.4044 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2857 ( 2073 PWs) bands (ev): -24.2478 -24.2478 -10.2307 -10.2307 -10.2242 -10.2242 -9.2175 -9.2175 -9.1942 -9.1942 -9.1822 -9.1822 -8.3373 -8.3373 -8.2094 -8.2094 -6.1923 -6.1923 -5.5649 -5.5649 -2.7335 -2.7335 -2.5670 -2.5670 4.5585 4.5585 8.1122 8.1122 8.3567 8.3567 8.4493 8.4493 9.0395 9.0395 9.5978 9.5978 9.7384 9.7384 10.2661 10.2661 11.5040 11.5040 11.9114 11.9114 15.6592 15.6592 16.8061 16.8061 17.1635 17.1635 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 0.0000 0.0000 k = 0.0000 0.2857 0.4286 ( 2084 PWs) bands (ev): -24.2322 -24.2322 -10.2295 -10.2295 -10.2240 -10.2240 -9.2241 -9.2241 -9.1988 -9.1988 -9.1805 -9.1805 -8.7571 -8.7571 -8.2540 -8.2540 -6.1766 -6.1766 -5.5203 -5.5203 -2.6398 -2.6398 -1.4730 -1.4730 4.2128 4.2128 7.8890 7.8890 8.2265 8.2265 8.4803 8.4803 8.5375 8.5375 8.9461 8.9461 9.7145 9.7145 10.4388 10.4388 11.6862 11.6862 11.8969 11.8969 15.4719 15.4719 16.4783 16.4783 16.8949 16.8949 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 0.0000 0.0000 k = 0.0000 0.4286 0.4286 ( 2082 PWs) bands (ev): -24.2168 -24.2168 -10.2276 -10.2276 -10.2230 -10.2230 -9.2162 -9.2162 -9.1892 -9.1892 -9.1715 -9.1715 -8.8047 -8.8047 -8.7123 -8.7123 -6.1651 -6.1651 -5.4628 -5.4628 -1.5398 -1.5398 -1.3866 -1.3866 3.9060 3.9060 7.9229 7.9229 7.9990 7.9990 8.3000 8.3000 8.5960 8.5960 8.6662 8.6662 8.7476 8.7476 10.8372 10.8372 11.3419 11.3419 11.8801 11.8801 15.7981 15.7981 16.3878 16.3878 16.6247 16.6247 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 0.1160 0.1160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1429 ( 2088 PWs) bands (ev): -24.2780 -24.2780 -10.2334 -10.2334 -10.2252 -10.2252 -9.2166 -9.2166 -9.2005 -9.2005 -9.1728 -9.1728 -7.5190 -7.5190 -7.2864 -7.2864 -7.2030 -7.2030 -4.5165 -4.5165 -4.2162 -4.2162 -4.1432 -4.1432 5.4659 5.4659 8.0017 8.0017 8.0774 8.0774 9.4083 9.4083 9.4204 9.4204 9.8781 9.8781 9.9561 9.9561 11.1941 11.1941 11.2474 11.2474 11.4811 11.4811 16.5076 16.5076 17.6771 17.6771 18.0196 18.0196 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 0.9999 0.9999 0.9927 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2857 ( 2080 PWs) bands (ev): -24.2585 -24.2585 -10.2353 -10.2353 -10.2230 -10.2230 -9.2261 -9.2261 -9.1976 -9.1976 -9.1793 -9.1793 -8.2856 -8.2856 -7.3818 -7.3818 -7.2073 -7.2073 -4.3754 -4.3754 -4.1713 -4.1713 -2.6527 -2.6527 4.9273 4.9273 7.6092 7.6092 8.0532 8.0532 9.2346 9.2346 9.4767 9.4767 9.6277 9.6277 9.9474 9.9474 10.9917 10.9917 11.2090 11.2090 11.4527 11.4527 15.5045 15.5045 17.0833 17.0833 17.8133 17.8133 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.4286 ( 2074 PWs) bands (ev): -24.2428 -24.2428 -10.2367 -10.2367 -10.2228 -10.2228 -9.2548 -9.2548 -9.2032 -9.2032 -9.1796 -9.1796 -8.7371 -8.7371 -7.3604 -7.3604 -7.1821 -7.1821 -4.3365 -4.3365 -4.1637 -4.1637 -1.4843 -1.4843 4.5515 4.5515 7.3142 7.3142 8.1443 8.1443 8.4765 8.4765 9.0358 9.0358 9.5767 9.5767 9.9199 9.9199 11.1904 11.1904 11.2729 11.2729 11.7953 11.7953 14.8915 14.8915 16.5104 16.5104 17.6690 17.6690 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 0.9999 0.9999 0.9544 0.9544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2857 ( 2079 PWs) bands (ev): -24.2393 -24.2393 -10.2393 -10.2393 -10.2219 -10.2219 -9.2402 -9.2402 -9.1962 -9.1962 -9.1845 -9.1845 -8.3114 -8.3114 -8.1767 -8.1767 -7.2418 -7.2418 -4.2455 -4.2455 -2.7169 -2.7169 -2.5585 -2.5585 4.5976 4.5976 7.3229 7.3229 7.4906 7.4906 9.3873 9.3873 9.4553 9.4553 9.7771 9.7771 9.7988 9.7988 10.2902 10.2902 11.1901 11.1901 11.3445 11.3445 15.1210 15.1210 17.0076 17.0076 17.5276 17.5276 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 0.9999 0.9999 0.0977 0.0977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.4286 ( 2084 PWs) bands (ev): -24.2237 -24.2237 -10.2410 -10.2410 -10.2239 -10.2239 -9.2631 -9.2631 -9.2083 -9.2083 -9.1829 -9.1829 -8.7107 -8.7107 -8.2123 -8.2123 -7.2080 -7.2080 -4.2158 -4.2158 -2.6257 -2.6257 -1.4628 -1.4628 4.3126 4.3126 7.0050 7.0050 7.4986 7.4986 8.3989 8.3989 9.4448 9.4448 9.5462 9.5462 9.8348 9.8348 10.4570 10.4570 11.1712 11.1712 11.2321 11.2321 15.4369 15.4369 16.4176 16.4176 17.4838 17.4838 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 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.4286 ( 2080 PWs) bands (ev): -24.2084 -24.2084 -10.2406 -10.2406 -10.2301 -10.2301 -9.2780 -9.2780 -9.2143 -9.2143 -9.1911 -9.1911 -8.7167 -8.7167 -8.6482 -8.6482 -7.1673 -7.1673 -4.1826 -4.1826 -1.5275 -1.5275 -1.3757 -1.3757 4.0768 4.0768 7.0342 7.0342 7.1057 7.1057 8.2581 8.2581 8.5962 8.5962 9.5873 9.5873 9.6213 9.6213 10.5804 10.5804 10.8375 10.8375 11.2098 11.2098 15.9656 15.9656 16.6868 16.6868 17.0342 17.0342 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2857 ( 2082 PWs) bands (ev): -24.2202 -24.2202 -10.2508 -10.2508 -10.2268 -10.2268 -9.2851 -9.2851 -9.2026 -9.2026 -9.1996 -9.1996 -8.2971 -8.2971 -8.1204 -8.1204 -8.0905 -8.0905 -2.7650 -2.7650 -2.5724 -2.5724 -2.5126 -2.5126 4.6079 4.6079 6.6777 6.6777 6.7405 6.7405 9.4709 9.4709 9.5017 9.5017 9.9372 9.9372 10.1924 10.1924 10.2117 10.2117 10.3977 10.3977 10.6885 10.6885 15.0333 15.0333 17.2890 17.2890 17.6636 17.6636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.4286 ( 2095 PWs) bands (ev): -24.2047 -24.2047 -10.2574 -10.2574 -10.2357 -10.2357 -9.3316 -9.3316 -9.2286 -9.2286 -9.2032 -9.2032 -8.6186 -8.6186 -8.1749 -8.1749 -8.0502 -8.0502 -2.6751 -2.6751 -2.5248 -2.5248 -1.4380 -1.4380 4.5082 4.5082 6.2601 6.2601 6.6371 6.6371 8.3955 8.3955 9.5117 9.5117 9.8630 9.8630 10.0215 10.0215 10.2948 10.2948 10.3215 10.3215 10.5593 10.5593 15.7902 15.7902 16.8372 16.8372 17.8767 17.8767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.4286 ( 2079 PWs) bands (ev): -24.1894 -24.1894 -10.2660 -10.2660 -10.2530 -10.2530 -9.3914 -9.3914 -9.2503 -9.2503 -9.2254 -9.2254 -8.5692 -8.5692 -8.5254 -8.5254 -8.0398 -8.0398 -2.5810 -2.5810 -1.4955 -1.4955 -1.3508 -1.3508 4.5570 4.5570 6.0933 6.0933 6.1809 6.1809 8.2651 8.2651 8.5772 8.5772 9.1087 9.1087 9.7456 9.7456 10.4463 10.4463 10.4567 10.4567 10.8388 10.8388 16.5188 16.5188 17.2583 17.2583 17.7735 17.7735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.4286 ( 2092 PWs) bands (ev): -24.1740 -24.1740 -10.2844 -10.2844 -10.2775 -10.2775 -9.4770 -9.4770 -9.2696 -9.2696 -9.2638 -9.2638 -8.4811 -8.4811 -8.4409 -8.4409 -8.4368 -8.4368 -1.5596 -1.5596 -1.3345 -1.3345 -1.3263 -1.3263 5.1124 5.1124 5.6186 5.6186 5.6858 5.6858 7.8758 7.8758 8.2705 8.2705 8.2751 8.2751 8.8256 8.8256 10.8158 10.8158 10.8312 10.8312 10.8555 10.8555 17.2356 17.2356 17.8702 17.8702 18.0994 18.0994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.3142 ev ! total energy = -334.83013839 Ry Harris-Foulkes estimate = -334.83013839 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -59.91933930 Ry hartree contribution = 62.45383334 Ry xc contribution = -83.25339485 Ry ewald contribution = -254.11110790 Ry smearing contrib. (-TS) = -0.00012968 Ry convergence has been achieved in 29 iterations Writing output data file CaSnO3.save init_run : 0.54s CPU 0.87s WALL ( 1 calls) electrons : 33.83s CPU 38.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.30s CPU 0.47s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 27.56s CPU 31.53s WALL ( 29 calls) sum_band : 4.88s CPU 5.03s WALL ( 29 calls) v_of_rho : 0.06s CPU 0.08s WALL ( 30 calls) v_h : 0.01s CPU 0.01s WALL ( 30 calls) v_xc : 0.05s CPU 0.08s WALL ( 30 calls) newd : 1.23s CPU 1.24s WALL ( 30 calls) mix_rho : 0.07s CPU 0.06s WALL ( 29 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 1180 calls) cegterg : 26.55s CPU 27.00s WALL ( 580 calls) Called by sum_band: sum_band:bec : 1.37s CPU 1.34s WALL ( 580 calls) addusdens : 0.77s CPU 0.75s WALL ( 29 calls) Called by *egterg: h_psi : 12.20s CPU 12.69s WALL ( 2249 calls) s_psi : 1.09s CPU 1.07s WALL ( 2249 calls) g_psi : 0.04s CPU 0.04s WALL ( 1649 calls) cdiaghg : 11.07s CPU 11.04s WALL ( 2229 calls) cegterg:over : 0.81s CPU 0.81s WALL ( 1649 calls) cegterg:upda : 0.49s CPU 0.57s WALL ( 1649 calls) cegterg:last : 0.28s CPU 0.26s WALL ( 580 calls) cdiaghg:chol : 0.62s CPU 0.60s WALL ( 2229 calls) cdiaghg:inve : 0.36s CPU 0.38s WALL ( 2229 calls) cdiaghg:para : 0.63s CPU 0.63s WALL ( 4458 calls) Called by h_psi: h_psi:vloc : 9.90s CPU 10.26s WALL ( 2249 calls) h_psi:vnl : 2.27s CPU 2.39s WALL ( 2249 calls) add_vuspsi : 1.19s CPU 1.24s WALL ( 2249 calls) General routines calbec : 1.46s CPU 1.56s WALL ( 2829 calls) fft : 0.18s CPU 0.17s WALL ( 914 calls) ffts : 0.01s CPU 0.02s WALL ( 236 calls) fftw : 10.90s CPU 11.30s WALL ( 345600 calls) interpolate : 0.09s CPU 0.07s WALL ( 236 calls) Parallel routines fft_scatter : 6.89s CPU 7.20s WALL ( 346750 calls) PWSCF : 37.09s CPU 45.30s WALL This run was terminated on: 16:27:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=