Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:20:48 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 51 23 6 1671 485 80 Max 52 24 8 1676 506 85 Sum 1869 829 249 60269 17845 2969 bravais-lattice index = 14 lattice parameter (alat) = 7.3510 a.u. unit-cell volume = 397.2330 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 433.0000 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)= 7.351034 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 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. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Sn 14.00 118.71000 Sn( 1.00) Pt 10.00 195.08400 Pt( 1.00) C 4.00 12.01070 C( 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: 60269 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 17845 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 132, 58) NL pseudopotentials 0.15 Mb ( 66, 150) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1676) G-vector shells 0.00 Mb ( 381) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.47 Mb ( 132, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.27 Mb ( 150, 2, 58) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 47.99834, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 44.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 5.3 secs total energy = -369.96724782 Ry Harris-Foulkes estimate = -370.47907250 Ry estimated scf accuracy < 0.68295632 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 3.8 total cpu time spent up to now is 7.4 secs total energy = -370.10834612 Ry Harris-Foulkes estimate = -370.63630922 Ry estimated scf accuracy < 1.15701442 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 2.1 total cpu time spent up to now is 8.9 secs total energy = -370.32135531 Ry Harris-Foulkes estimate = -370.33032987 Ry estimated scf accuracy < 0.01551387 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-05, avg # of iterations = 4.3 total cpu time spent up to now is 11.6 secs total energy = -370.32926337 Ry Harris-Foulkes estimate = -370.33215579 Ry estimated scf accuracy < 0.00644523 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 2.0 total cpu time spent up to now is 13.1 secs total energy = -370.33038809 Ry Harris-Foulkes estimate = -370.33043378 Ry estimated scf accuracy < 0.00010940 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-07, avg # of iterations = 4.3 total cpu time spent up to now is 15.9 secs total energy = -370.33050058 Ry Harris-Foulkes estimate = -370.33051691 Ry estimated scf accuracy < 0.00004100 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-08, avg # of iterations = 1.1 total cpu time spent up to now is 17.2 secs total energy = -370.33050062 Ry Harris-Foulkes estimate = -370.33050408 Ry estimated scf accuracy < 0.00000675 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 3.0 total cpu time spent up to now is 19.2 secs total energy = -370.33050297 Ry Harris-Foulkes estimate = -370.33050302 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-10, avg # of iterations = 3.0 total cpu time spent up to now is 21.2 secs total energy = -370.33050302 Ry Harris-Foulkes estimate = -370.33050302 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-11, avg # of iterations = 2.4 total cpu time spent up to now is 22.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2205 PWs) bands (ev): -0.6696 -0.6696 -0.6696 -0.6696 0.3398 0.3398 0.3398 0.3398 0.3487 0.3487 4.4356 4.4356 9.3939 9.3939 14.2368 14.2368 14.2368 14.2368 14.2876 14.2876 15.0228 15.0228 15.0228 15.0228 16.6082 16.6082 16.6082 16.6082 17.4646 17.4646 18.3021 18.3021 18.3021 18.3021 18.8497 18.8497 19.0668 19.0668 19.0668 19.0668 20.9908 20.9908 21.3966 21.3966 21.6112 21.6112 21.7022 21.7022 21.7022 21.7022 22.6355 22.6355 22.6355 22.6355 25.2094 25.2094 27.8439 27.8439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5386 0.5386 0.5386 0.5386 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1667 ( 2232 PWs) bands (ev): -0.6649 -0.6649 -0.6594 -0.6594 0.3449 0.3449 0.3539 0.3539 0.3543 0.3543 4.7067 4.7067 9.6674 9.6674 14.2623 14.2623 14.2884 14.2884 14.3312 14.3312 14.5362 14.5362 15.3063 15.3063 15.5288 15.5288 16.2012 16.2012 16.6782 16.6782 18.0097 18.0097 18.2397 18.2397 18.7781 18.7781 19.0290 19.0290 19.1206 19.1206 20.9973 20.9973 21.1623 21.1623 21.6619 21.6619 21.7768 21.7768 22.3581 22.3581 23.0370 23.0370 23.3344 23.3344 26.0648 26.0648 27.6966 27.6966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 2240 PWs) bands (ev): -0.6557 -0.6557 -0.6391 -0.6391 0.3548 0.3548 0.3650 0.3650 0.3835 0.3835 5.3734 5.3734 10.3294 10.3294 12.9114 12.9114 14.0942 14.0942 14.4271 14.4271 14.4575 14.4575 14.6267 14.6267 15.4556 15.4556 15.7341 15.7341 16.0977 16.0977 17.3240 17.3240 18.0853 18.0853 18.5743 18.5743 18.6379 18.6379 19.1389 19.1389 20.0393 20.0393 21.3686 21.3686 21.8154 21.8154 21.9972 21.9972 23.1135 23.1135 24.5254 24.5254 24.9393 24.9393 26.7406 26.7406 27.3925 27.3925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2240 PWs) bands (ev): -0.6512 -0.6512 -0.6290 -0.6290 0.3596 0.3596 0.3707 0.3707 0.3983 0.3983 5.8138 5.8138 10.5905 10.5905 12.7668 12.7668 12.8947 12.8947 14.5253 14.5253 14.6100 14.6100 14.8388 14.8388 15.0482 15.0482 15.1646 15.1646 16.6642 16.6642 17.1008 17.1008 18.1076 18.1076 18.4279 18.4279 18.5006 18.5006 18.8527 18.8527 19.5506 19.5506 21.4124 21.4124 21.9374 21.9374 22.1260 22.1260 23.1839 23.1839 25.7762 25.7762 26.2002 26.2002 26.9961 26.9961 27.2718 27.2718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2221 PWs) bands (ev): -0.6601 -0.6601 -0.6523 -0.6523 0.3505 0.3505 0.3596 0.3596 0.3635 0.3635 4.9781 4.9781 9.9348 9.9348 14.0326 14.0326 14.0335 14.0335 14.3196 14.3196 14.6720 14.6720 15.0913 15.0913 15.2730 15.2730 15.9398 15.9398 16.1642 16.1642 17.6152 17.6152 18.2336 18.2336 18.5678 18.5678 18.9064 18.9064 19.4903 19.4903 20.5948 20.5948 20.9569 20.9569 21.6957 21.6957 22.0496 22.0496 22.3183 22.3183 23.5574 23.5574 24.3489 24.3489 26.5743 26.5743 28.1347 28.1347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 2223 PWs) bands (ev): -0.6512 -0.6512 -0.6375 -0.6375 0.3592 0.3592 0.3674 0.3674 0.3878 0.3878 5.6510 5.6510 10.5627 10.5627 12.6832 12.6832 13.7502 13.7502 13.9983 13.9983 14.4114 14.4114 15.0531 15.0531 15.2280 15.2280 15.5233 15.5233 16.1457 16.1457 17.2202 17.2202 17.8051 17.8051 18.5454 18.5454 18.8635 18.8635 19.1992 19.1992 20.0024 20.0024 20.6686 20.6686 21.8443 21.8443 22.5517 22.5517 22.6816 22.6816 25.0637 25.0637 25.5721 25.5721 26.7052 26.7052 27.4189 27.4189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0380 0.0380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 2230 PWs) bands (ev): -0.6468 -0.6468 -0.6300 -0.6300 0.3664 0.3664 0.3679 0.3679 0.4007 0.4007 6.1025 6.1025 10.7080 10.7080 12.5007 12.5007 13.0372 13.0372 13.8776 13.8776 14.1406 14.1406 15.0627 15.0627 15.1823 15.1823 15.4245 15.4245 16.5469 16.5469 17.0273 17.0273 17.6572 17.6572 18.4277 18.4277 18.9356 18.9356 18.9551 18.9551 19.6469 19.6469 20.5501 20.5501 21.9714 21.9714 22.7875 22.7875 22.8196 22.8196 25.8311 25.8311 26.3418 26.3418 26.6108 26.6108 27.4480 27.4480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.3333 ( 2230 PWs) bands (ev): -0.6424 -0.6424 -0.6342 -0.6342 0.3594 0.3594 0.3766 0.3766 0.4014 0.4014 6.3556 6.3556 11.1115 11.1115 11.9286 11.9286 12.6904 12.6904 13.7043 13.7043 14.4960 14.4960 14.8184 14.8184 15.1820 15.1820 15.7423 15.7423 16.2902 16.2902 16.9925 16.9925 17.3943 17.3943 18.7549 18.7549 19.0562 19.0562 19.2146 19.2146 19.6555 19.6555 19.9688 19.9688 21.8008 21.8008 22.2607 22.2607 23.2230 23.2230 25.9278 25.9278 26.4289 26.4289 26.6286 26.6286 27.0114 27.0114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 2236 PWs) bands (ev): -0.6382 -0.6382 -0.6325 -0.6325 0.3593 0.3593 0.3792 0.3792 0.4107 0.4107 6.8531 6.8531 10.9325 10.9325 11.9385 11.9385 12.1882 12.1882 13.5993 13.5993 14.1860 14.1860 14.9098 14.9098 15.0539 15.0539 16.1473 16.1473 16.4768 16.4768 16.7939 16.7939 17.2857 17.2857 18.4011 18.4011 18.9790 18.9790 19.3673 19.3673 19.5319 19.5319 19.8632 19.8632 21.7465 21.7465 22.2618 22.2618 23.4453 23.4453 25.7237 25.7237 26.1595 26.1595 27.7040 27.7040 27.8595 27.8595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2216 PWs) bands (ev): -0.6341 -0.6341 -0.6338 -0.6338 0.3555 0.3555 0.3830 0.3830 0.4182 0.4182 7.4138 7.4138 10.9513 10.9513 11.0942 11.0942 12.1266 12.1266 13.4600 13.4600 14.6110 14.6110 14.6994 14.6994 15.0088 15.0088 16.4072 16.4072 16.4900 16.4900 16.8248 16.8248 17.3131 17.3131 18.3932 18.3932 18.4994 18.4994 18.9527 18.9527 19.4020 19.4020 20.1604 20.1604 21.7082 21.7082 22.1731 22.1731 23.6945 23.6945 25.5568 25.5568 26.8101 26.8101 27.7011 27.7011 27.9904 27.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2232 PWs) bands (ev): -0.6573 -0.6573 -0.6460 -0.6460 0.3523 0.3523 0.3664 0.3664 0.3704 0.3704 5.2487 5.2487 10.1927 10.1927 13.6951 13.6951 13.6993 13.6993 14.0631 14.0631 14.9643 14.9643 15.0349 15.0349 15.4762 15.4762 15.5636 15.5636 15.6482 15.6482 17.6376 17.6376 18.1802 18.1802 18.7385 18.7385 19.0114 19.0114 19.0497 19.0497 19.9197 19.9197 21.1379 21.1379 21.9539 21.9539 22.0728 22.0728 22.2693 22.2693 24.2144 24.2144 24.5443 24.5443 27.7136 27.7136 28.4080 28.4086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2224 PWs) bands (ev): -0.6497 -0.6497 -0.6357 -0.6357 0.3577 0.3577 0.3726 0.3726 0.3905 0.3905 5.9249 5.9249 10.7701 10.7701 12.4368 12.4368 13.3504 13.3504 13.5840 13.5840 14.4740 14.4740 15.0903 15.0903 15.4611 15.4611 15.5247 15.5247 16.0542 16.0542 17.2628 17.2628 17.9617 17.9617 18.4603 18.4603 18.8199 18.8199 19.1344 19.1344 19.4960 19.4960 20.8611 20.8611 21.6101 21.6101 22.6197 22.6197 22.9781 22.9781 24.4352 24.4352 25.6837 25.6837 27.6947 27.6947 28.1226 28.1226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7889 0.7889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2236 PWs) bands (ev): -0.6453 -0.6453 -0.6312 -0.6312 0.3623 0.3623 0.3733 0.3733 0.4013 0.4013 6.3866 6.3866 10.7728 10.7728 12.2543 12.2543 13.0391 13.0391 13.3698 13.3698 14.0238 14.0238 14.8758 14.8758 15.5308 15.5308 15.7117 15.7117 16.4967 16.4967 17.0842 17.0842 17.8023 17.8023 18.1005 18.1005 18.8545 18.8545 19.1742 19.1742 19.4553 19.4553 20.5093 20.5093 21.6282 21.6282 22.8726 22.8726 23.3544 23.3544 24.3278 24.3278 26.4321 26.4321 27.5744 27.5744 28.0952 28.0952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3333 0.3333 ( 2236 PWs) bands (ev): -0.6454 -0.6454 -0.6338 -0.6338 0.3541 0.3541 0.3808 0.3808 0.3995 0.3995 6.6270 6.6270 11.2174 11.2174 11.7471 11.7471 12.3447 12.3447 13.1508 13.1508 14.5053 14.5053 15.0663 15.0663 15.6063 15.6063 15.9513 15.9513 16.2119 16.2119 17.1367 17.1367 17.6914 17.6914 18.3770 18.3770 18.5917 18.5917 19.2087 19.2087 19.4498 19.4498 20.5784 20.5784 21.7607 21.7607 22.1450 22.1450 23.4282 23.4282 24.1461 24.1461 25.9262 25.9262 27.5697 27.5697 28.5829 28.5829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2224 PWs) bands (ev): -0.6419 -0.6419 -0.6343 -0.6343 0.3526 0.3526 0.3824 0.3824 0.4063 0.4063 7.1334 7.1334 10.8603 10.8603 11.7808 11.7808 11.9303 11.9303 13.0348 13.0348 14.5298 14.5298 14.8385 14.8385 15.7430 15.7430 16.1841 16.1841 16.5526 16.5526 16.9417 16.9417 17.5646 17.5646 18.0552 18.0552 18.4645 18.4645 19.3607 19.3607 19.6638 19.6638 20.2633 20.2633 21.6055 21.6055 22.2992 22.2992 23.3444 23.3444 24.3391 24.3391 25.9412 25.9412 27.7205 27.7205 27.8434 27.8434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2216 PWs) bands (ev): -0.6382 -0.6382 -0.6381 -0.6381 0.3478 0.3478 0.3852 0.3852 0.4110 0.4110 7.7079 7.7079 10.8063 10.8063 10.9544 10.9544 11.8162 11.8162 12.9395 12.9395 14.9083 14.9083 15.0295 15.0295 15.5831 15.5831 16.2974 16.2974 16.7985 16.7985 16.8935 16.8935 17.5178 17.5178 17.9055 17.9055 18.1766 18.1766 19.3951 19.3951 19.6083 19.6083 20.2223 20.2223 21.5868 21.5868 22.0144 22.0144 23.1678 23.1678 25.4002 25.4002 26.1685 26.1685 26.2491 26.2491 27.7017 27.7017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2230 PWs) bands (ev): -0.6479 -0.6479 -0.6369 -0.6369 0.3434 0.3434 0.3881 0.3881 0.3975 0.3975 7.3415 7.3415 11.3448 11.3448 11.3994 11.3994 11.5719 11.5719 12.2812 12.2812 14.7221 14.7221 15.7357 15.7357 15.8444 15.8444 16.3887 16.3887 16.3909 16.3909 17.2054 17.2054 17.6893 17.6893 17.7590 17.7590 18.4868 18.4868 19.3134 19.3134 19.3480 19.3480 20.9812 20.9812 21.8288 21.8288 21.8828 21.8828 22.6946 22.6946 24.4344 24.4344 24.5158 24.5158 26.4432 26.4432 30.2437 30.2437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0150 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2238 PWs) bands (ev): -0.6471 -0.6471 -0.6407 -0.6407 0.3380 0.3380 0.3889 0.3889 0.3996 0.3996 7.8945 7.8945 10.6928 10.6928 11.3177 11.3177 11.5260 11.5260 11.9848 11.9848 15.2636 15.2636 15.3765 15.3765 16.2754 16.2754 16.5258 16.5258 16.6940 16.6940 17.0335 17.0335 17.5038 17.5038 17.8119 17.8119 18.1565 18.1565 19.4875 19.4875 19.5503 19.5503 20.7942 20.7942 21.2850 21.2850 21.9772 21.9772 23.3009 23.3009 23.9495 23.9495 24.2901 24.2901 25.8827 25.8827 30.3824 30.3824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2268 PWs) bands (ev): -0.6470 -0.6470 -0.6468 -0.6468 0.3303 0.3303 0.3906 0.3906 0.3989 0.3989 8.5461 8.5461 10.5410 10.5410 10.6912 10.6912 11.3660 11.3660 11.6627 11.6627 15.7412 15.7412 15.9026 15.9026 16.3199 16.3199 16.6334 16.6334 16.8480 16.8480 17.0109 17.0109 17.3105 17.3105 17.8195 17.8195 18.0818 18.0818 19.3713 19.3713 19.6565 19.6565 20.6796 20.6796 21.2074 21.2074 21.5574 21.5574 23.6225 23.6225 23.9069 23.9069 24.5590 24.5590 24.5814 24.5814 30.4570 30.4570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2272 PWs) bands (ev): -0.6514 -0.6514 -0.6514 -0.6514 0.3208 0.3208 0.3937 0.3937 0.3937 0.3937 9.4624 9.4624 10.4188 10.4188 10.4188 10.4188 10.6796 10.6796 11.1864 11.1864 16.3118 16.3118 16.3267 16.3267 16.3267 16.3267 17.2274 17.2274 17.2274 17.2274 17.2626 17.2626 17.3948 17.3948 17.3948 17.3948 17.7541 17.7541 19.3487 19.3487 19.3487 19.3487 20.6491 20.6491 21.2139 21.2139 21.2139 21.2139 23.3531 23.3531 24.1012 24.1012 24.1166 24.1166 24.1166 24.1166 30.5573 30.5573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 22.6376 ev ! total energy = -370.33050302 Ry Harris-Foulkes estimate = -370.33050302 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 43.54040654 Ry hartree contribution = 38.67927174 Ry xc contribution = -125.47114336 Ry ewald contribution = -327.07886604 Ry smearing contrib. (-TS) = -0.00017190 Ry convergence has been achieved in 10 iterations Writing output data file SnPt3C.save init_run : 0.78s CPU 0.93s WALL ( 1 calls) electrons : 18.96s CPU 19.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.58s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 15.34s CPU 15.82s WALL ( 10 calls) sum_band : 2.78s CPU 2.83s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.04s WALL ( 11 calls) newd : 0.80s CPU 0.83s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 420 calls) cegterg : 14.76s CPU 15.08s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.85s CPU 0.87s WALL ( 200 calls) addusdens : 0.44s CPU 0.44s WALL ( 10 calls) Called by *egterg: h_psi : 7.89s CPU 8.14s WALL ( 804 calls) s_psi : 0.81s CPU 0.79s WALL ( 804 calls) g_psi : 0.03s CPU 0.02s WALL ( 584 calls) cdiaghg : 5.32s CPU 5.35s WALL ( 784 calls) cegterg:over : 0.47s CPU 0.49s WALL ( 584 calls) cegterg:upda : 0.30s CPU 0.32s WALL ( 584 calls) cegterg:last : 0.07s CPU 0.13s WALL ( 203 calls) cdiaghg:chol : 0.28s CPU 0.31s WALL ( 784 calls) cdiaghg:inve : 0.20s CPU 0.20s WALL ( 784 calls) cdiaghg:para : 0.36s CPU 0.34s WALL ( 1568 calls) Called by h_psi: h_psi:vloc : 6.21s CPU 6.40s WALL ( 804 calls) h_psi:vnl : 1.66s CPU 1.72s WALL ( 804 calls) add_vuspsi : 0.87s CPU 0.94s WALL ( 804 calls) General routines calbec : 0.97s CPU 0.98s WALL ( 1004 calls) fft : 0.10s CPU 0.09s WALL ( 325 calls) ffts : 0.00s CPU 0.01s WALL ( 84 calls) fftw : 6.73s CPU 6.92s WALL ( 158200 calls) interpolate : 0.02s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 3.69s CPU 3.70s WALL ( 158609 calls) PWSCF : 22.57s CPU 24.27s WALL This run was terminated on: 17:21:12 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=