Program PWSCF v.5.1.1 starts on 28Oct2015 at 6:16:57 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 38 11 2844 1247 187 Max 67 39 12 2851 1265 193 Sum 3205 1869 529 136675 60269 9171 bravais-lattice index = 14 lattice parameter (alat) = 11.1551 a.u. unit-cell volume = 1388.0812 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.155053 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 S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 O read from file: /home/autes/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. # 3 for Sr read from file: /home/autes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Sr 10.00 87.62000 Sr( 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: E 1 3C2 -3C2 2 -2 4 -4 3 -3 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 6C4 7 8 15 16 12 11 8C3 17 19 20 18 24 21 22 23 i 25 3s_h-3s_h 26 -26 28 -28 27 -27 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 6S4 31 32 39 40 36 35 8S6 41 43 44 42 48 45 46 47 -E -1 -6C4 -7 -8 -15 -16 -12 -11 -8C3 -17 -19 -20 -18 -24 -21 -22 -23 -i -25 -6S4 -31 -32 -39 -40 -36 -35 -8S6 -41 -43 -44 -42 -48 -45 -46 -47 Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 136675 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 60269 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 328, 76) NL pseudopotentials 0.63 Mb ( 164, 252) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2846) G-vector shells 0.00 Mb ( 631) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.52 Mb ( 328, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.58 Mb ( 252, 2, 76) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 63.96951, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 43.3 secs per-process dynamical memory: 53.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.1 total cpu time spent up to now is 57.6 secs total energy = -376.90187199 Ry Harris-Foulkes estimate = -377.38478116 Ry estimated scf accuracy < 1.17224659 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-03, avg # of iterations = 4.1 total cpu time spent up to now is 66.1 secs total energy = -377.12071869 Ry Harris-Foulkes estimate = -377.17561895 Ry estimated scf accuracy < 0.19837839 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 7.1 total cpu time spent up to now is 78.7 secs total energy = -377.15575317 Ry Harris-Foulkes estimate = -377.15939422 Ry estimated scf accuracy < 0.03993638 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.24E-05, avg # of iterations = 4.0 total cpu time spent up to now is 86.6 secs total energy = -377.16069076 Ry Harris-Foulkes estimate = -377.15904315 Ry estimated scf accuracy < 0.00987150 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 5.4 total cpu time spent up to now is 95.3 secs total energy = -377.16160505 Ry Harris-Foulkes estimate = -377.16145678 Ry estimated scf accuracy < 0.00023072 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.61E-07, avg # of iterations = 10.8 total cpu time spent up to now is 110.1 secs total energy = -377.16165884 Ry Harris-Foulkes estimate = -377.16168251 Ry estimated scf accuracy < 0.00005041 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.88E-08, avg # of iterations = 3.9 total cpu time spent up to now is 117.6 secs total energy = -377.16166683 Ry Harris-Foulkes estimate = -377.16166750 Ry estimated scf accuracy < 0.00000329 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.13E-09, avg # of iterations = 3.9 total cpu time spent up to now is 125.3 secs total energy = -377.16166766 Ry Harris-Foulkes estimate = -377.16166750 Ry estimated scf accuracy < 0.00000049 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.67E-10, avg # of iterations = 3.9 total cpu time spent up to now is 133.5 secs total energy = -377.16166778 Ry Harris-Foulkes estimate = -377.16166781 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-10, avg # of iterations = 2.6 total cpu time spent up to now is 140.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7521 PWs) bands (ev): -27.4723 -27.4723 -27.4478 -27.4478 -27.4478 -27.4478 -27.3911 -27.3911 -10.3496 -10.3496 -10.3465 -10.3465 -10.3465 -10.3465 -10.1902 -10.1902 -9.3099 -9.3099 -9.3099 -9.3099 -9.2102 -9.2102 -9.2082 -9.2082 -9.1337 -9.1337 -9.1337 -9.1337 -9.0245 -9.0245 -9.0245 -9.0245 -8.1396 -8.1396 -5.0711 -5.0711 -4.7905 -4.7905 -4.7905 -4.7905 4.5073 4.5073 4.5384 4.5384 4.5384 4.5384 5.2847 5.2847 5.2847 5.2847 5.3652 5.3652 5.5340 5.5340 5.6249 5.6249 5.6249 5.6249 6.2606 6.2606 6.3000 6.3000 6.3000 6.3000 8.4203 8.4203 8.4203 8.4203 8.4208 8.4208 9.1861 9.1861 10.5557 10.5557 10.5557 10.5558 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 1.0000 1.0000 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 0.2500 ( 7572 PWs) bands (ev): -27.4686 -27.4686 -27.4506 -27.4506 -27.4477 -27.4477 -27.3918 -27.3918 -10.3533 -10.3533 -10.3517 -10.3517 -10.3347 -10.3347 -10.2219 -10.2219 -9.3054 -9.3054 -9.3016 -9.3016 -9.2293 -9.2293 -9.2201 -9.2201 -9.1729 -9.1729 -9.1289 -9.1289 -9.0994 -9.0994 -9.0400 -9.0400 -8.0484 -8.0484 -4.9146 -4.9146 -4.7054 -4.7054 -4.6737 -4.6737 4.2225 4.2225 4.5505 4.5505 4.5753 4.5753 4.8085 4.8085 4.8693 4.8693 5.1338 5.1338 5.1563 5.1563 5.4537 5.4537 5.5322 5.5322 5.9327 5.9327 6.2051 6.2051 6.2329 6.2329 8.6111 8.6111 9.1536 9.1536 9.1547 9.1547 9.7900 9.7900 10.1327 10.1327 11.0788 11.0788 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 1.0000 1.0000 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 0.0000-0.5000 ( 7528 PWs) bands (ev): -27.4623 -27.4623 -27.4561 -27.4561 -27.4476 -27.4476 -27.3925 -27.3925 -10.3585 -10.3585 -10.3571 -10.3571 -10.2975 -10.2975 -10.2780 -10.2780 -9.2849 -9.2849 -9.2741 -9.2741 -9.2705 -9.2705 -9.2365 -9.2365 -9.2111 -9.2111 -9.1752 -9.1752 -9.1108 -9.1108 -9.0634 -9.0634 -7.9665 -7.9665 -4.7322 -4.7322 -4.6407 -4.6407 -4.5539 -4.5539 4.0217 4.0217 4.1927 4.1927 4.3734 4.3734 4.6165 4.6165 4.6586 4.6586 4.9243 4.9243 4.9276 4.9276 5.3935 5.3935 5.4794 5.4794 5.6758 5.6758 6.1466 6.1466 6.1757 6.1757 8.9605 8.9605 9.5788 9.5788 10.4905 10.4905 10.5673 10.5674 10.5832 10.5832 10.9920 10.9920 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 1.0000 1.0000 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 0.2500 0.2500 ( 7549 PWs) bands (ev): -27.4655 -27.4655 -27.4513 -27.4513 -27.4493 -27.4493 -27.3924 -27.3924 -10.3601 -10.3601 -10.3455 -10.3455 -10.3441 -10.3441 -10.2519 -10.2519 -9.3278 -9.3278 -9.3137 -9.3137 -9.2652 -9.2652 -9.2117 -9.2117 -9.1778 -9.1778 -9.1385 -9.1385 -9.1257 -9.1257 -9.0407 -9.0407 -7.9713 -7.9713 -4.7670 -4.7670 -4.6007 -4.6007 -4.5776 -4.5776 4.0623 4.0623 4.3350 4.3350 4.3960 4.3960 4.6008 4.6008 4.6908 4.6908 4.9094 4.9094 5.0664 5.0664 5.0816 5.0816 5.3135 5.3135 5.8821 5.8821 5.9922 5.9922 6.1354 6.1354 9.2757 9.2757 9.3795 9.3795 9.6947 9.6947 10.3124 10.3124 10.4194 10.4194 10.9965 10.9965 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 1.0000 1.0000 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 0.2500-0.5000 ( 7556 PWs) bands (ev): -27.4601 -27.4601 -27.4555 -27.4555 -27.4497 -27.4497 -27.3929 -27.3929 -10.3664 -10.3664 -10.3557 -10.3557 -10.3195 -10.3195 -10.3009 -10.3009 -9.3433 -9.3433 -9.3225 -9.3225 -9.2825 -9.2825 -9.2500 -9.2500 -9.1986 -9.1986 -9.1401 -9.1401 -9.0988 -9.0988 -9.0605 -9.0605 -7.8994 -7.8994 -4.5934 -4.5934 -4.5278 -4.5278 -4.4659 -4.4659 3.8805 3.8805 3.9104 3.9104 4.1323 4.1323 4.3933 4.3933 4.6850 4.6850 4.8001 4.8001 4.8992 4.8992 4.9145 4.9145 5.2102 5.2102 5.7320 5.7320 5.9167 5.9167 6.0633 6.0633 9.6739 9.6739 10.0272 10.0272 10.7839 10.7839 10.8847 10.8847 10.9566 10.9566 11.1954 11.1954 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 1.0000 1.0000 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 = 0.0000-0.5000-0.5000 ( 7532 PWs) bands (ev): -27.4548 -27.4548 -27.4548 -27.4548 -27.4548 -27.4548 -27.3933 -27.3933 -10.3653 -10.3653 -10.3548 -10.3548 -10.3392 -10.3392 -10.3354 -10.3354 -9.3550 -9.3550 -9.3456 -9.3456 -9.3379 -9.3379 -9.2864 -9.2864 -9.1603 -9.1603 -9.1231 -9.1231 -9.0762 -9.0762 -9.0756 -9.0756 -7.8351 -7.8351 -4.4142 -4.4142 -4.4116 -4.4116 -4.4106 -4.4106 3.6080 3.6080 3.6299 3.6299 4.0151 4.0151 4.0513 4.0513 4.6736 4.6736 4.6780 4.6780 4.8584 4.8584 4.8836 4.8836 4.8838 4.8838 5.7217 5.7217 5.7340 5.7340 5.9784 5.9784 10.4704 10.4704 11.0653 11.0653 11.2557 11.2557 11.2650 11.2651 11.2900 11.2900 11.5511 11.5511 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 1.0000 1.0000 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 = 0.2500 0.2500 0.2500 ( 7532 PWs) bands (ev): -27.4629 -27.4629 -27.4512 -27.4512 -27.4512 -27.4512 -27.3927 -27.3927 -10.3663 -10.3663 -10.3598 -10.3598 -10.3473 -10.3473 -10.2807 -10.2807 -9.3536 -9.3536 -9.3271 -9.3271 -9.3099 -9.3099 -9.2408 -9.2408 -9.1693 -9.1693 -9.1329 -9.1329 -9.1005 -9.1005 -9.0364 -9.0364 -7.9037 -7.9037 -4.6281 -4.6281 -4.4888 -4.4888 -4.4883 -4.4883 3.8690 3.8690 4.1565 4.1565 4.1703 4.1703 4.2757 4.2757 4.6458 4.6458 4.6513 4.6513 4.9404 4.9404 5.0198 5.0198 5.0501 5.0501 5.8116 5.8116 5.9613 5.9613 5.9735 5.9735 9.7041 9.7041 9.9152 9.9152 9.9152 9.9152 10.3550 10.3550 11.1878 11.1878 11.4534 11.4611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2500-0.5000 ( 7562 PWs) bands (ev): -27.4585 -27.4585 -27.4551 -27.4551 -27.4511 -27.4511 -27.3931 -27.3931 -10.3788 -10.3788 -10.3663 -10.3663 -10.3395 -10.3395 -10.3228 -10.3228 -9.3722 -9.3722 -9.3470 -9.3470 -9.3197 -9.3197 -9.2993 -9.2993 -9.1531 -9.1531 -9.1192 -9.1192 -9.0750 -9.0750 -9.0488 -9.0488 -7.8389 -7.8389 -4.4644 -4.4644 -4.4173 -4.4173 -4.3728 -4.3728 3.6426 3.6426 3.7868 3.7868 3.8577 3.8577 4.1022 4.1022 4.6164 4.6164 4.7207 4.7207 4.7515 4.7515 4.7851 4.7851 4.9794 4.9794 5.7441 5.7441 5.8380 5.8380 5.9349 5.9349 10.1179 10.1179 10.2820 10.2820 10.9572 10.9572 11.2184 11.2184 11.3215 11.3215 11.3841 11.3841 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 1.0000 1.0000 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 = 0.2500-0.5000-0.5000 ( 7596 PWs) bands (ev): -27.4548 -27.4548 -27.4548 -27.4548 -27.4547 -27.4547 -27.3933 -27.3933 -10.3856 -10.3856 -10.3821 -10.3821 -10.3562 -10.3562 -10.3485 -10.3485 -9.3877 -9.3877 -9.3708 -9.3708 -9.3510 -9.3510 -9.3332 -9.3332 -9.1184 -9.1184 -9.1068 -9.1068 -9.0512 -9.0512 -9.0504 -9.0504 -7.7801 -7.7801 -4.3045 -4.3045 -4.3031 -4.3031 -4.3024 -4.3024 3.3712 3.3712 3.5191 3.5191 3.7291 3.7291 3.7520 3.7520 4.6322 4.6322 4.6374 4.6374 4.7043 4.7043 4.7200 4.7200 4.7230 4.7230 5.7289 5.7289 5.7420 5.7420 5.8508 5.8508 10.5994 10.5994 11.1281 11.1281 11.2855 11.2856 11.2975 11.2975 11.6455 11.6455 11.8401 11.8468 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 1.0000 1.0000 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 =-0.5000-0.5000-0.5000 ( 7568 PWs) bands (ev): -27.4547 -27.4547 -27.4547 -27.4547 -27.4547 -27.4547 -27.3932 -27.3932 -10.4057 -10.4057 -10.4057 -10.4057 -10.3768 -10.3768 -10.3614 -10.3614 -9.4079 -9.4079 -9.3984 -9.3984 -9.3629 -9.3629 -9.3629 -9.3629 -9.0910 -9.0910 -9.0910 -9.0910 -9.0315 -9.0315 -9.0315 -9.0315 -7.7261 -7.7261 -4.1910 -4.1910 -4.1899 -4.1899 -4.1899 -4.1899 3.1046 3.1046 3.4249 3.4249 3.4249 3.4249 3.4470 3.4470 4.5843 4.5843 4.5881 4.5881 4.5881 4.5881 4.6223 4.6223 4.6223 4.6223 5.7155 5.7155 5.7340 5.7340 5.7340 5.7340 10.8523 10.8523 11.6294 11.6294 11.6536 11.6536 11.6536 11.6536 11.8851 11.8852 11.8869 11.8932 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 1.0000 1.0000 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 the Fermi energy is 6.9929 ev ! total energy = -377.16166781 Ry Harris-Foulkes estimate = -377.16166780 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -69.25389582 Ry hartree contribution = 59.21764517 Ry xc contribution = -96.64379015 Ry ewald contribution = -270.48162700 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Sr4S3O.save init_run : 12.06s CPU 21.75s WALL ( 1 calls) electrons : 93.84s CPU 97.18s WALL ( 1 calls) Called by init_run: wfcinit : 2.69s CPU 3.53s WALL ( 1 calls) potinit : 0.29s CPU 1.64s WALL ( 1 calls) Called by electrons: c_bands : 73.81s CPU 75.05s WALL ( 10 calls) sum_band : 12.28s CPU 12.68s WALL ( 10 calls) v_of_rho : 0.20s CPU 1.01s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.18s CPU 0.66s WALL ( 11 calls) newd : 7.63s CPU 7.75s WALL ( 11 calls) mix_rho : 0.51s CPU 1.40s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.17s WALL ( 210 calls) cegterg : 70.91s CPU 71.97s WALL ( 100 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.09s WALL ( 100 calls) addusdens : 2.71s CPU 2.72s WALL ( 10 calls) Called by *egterg: h_psi : 35.52s CPU 36.61s WALL ( 658 calls) s_psi : 4.68s CPU 4.70s WALL ( 658 calls) g_psi : 0.04s CPU 0.05s WALL ( 548 calls) cdiaghg : 22.75s CPU 22.67s WALL ( 648 calls) cegterg:over : 4.16s CPU 4.04s WALL ( 548 calls) cegterg:upda : 1.34s CPU 1.57s WALL ( 548 calls) cegterg:last : 0.53s CPU 0.57s WALL ( 100 calls) Called by h_psi: h_psi:vloc : 26.31s CPU 26.83s WALL ( 658 calls) h_psi:vnl : 9.15s CPU 9.69s WALL ( 658 calls) add_vuspsi : 3.65s CPU 3.86s WALL ( 658 calls) General routines calbec : 7.41s CPU 7.74s WALL ( 758 calls) fft : 0.86s CPU 1.79s WALL ( 325 calls) ffts : 0.12s CPU 0.12s WALL ( 84 calls) fftw : 30.49s CPU 30.59s WALL ( 94236 calls) interpolate : 0.27s CPU 0.27s WALL ( 84 calls) Parallel routines fft_scatter : 18.73s CPU 18.80s WALL ( 94645 calls) PWSCF : 1m53.43s CPU 2m26.76s WALL This run was terminated on: 6:19:23 28Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=