Program PWSCF v.5.1.1 starts on 28Oct2015 at 7: 0: 3 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 58 33 9 2294 1005 147 Max 59 34 10 2298 1024 152 Sum 2785 1609 441 110195 48693 7153 bravais-lattice index = 14 lattice parameter (alat) = 10.3822 a.u. unit-cell volume = 1119.0834 (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)= 10.382155 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 = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 110195 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 48693 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 260, 76) NL pseudopotentials 0.42 Mb ( 130, 212) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2296) G-vector shells 0.00 Mb ( 554) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.21 Mb ( 260, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.49 Mb ( 212, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 63.96957, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 41.9 secs per-process dynamical memory: 49.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 total cpu time spent up to now is 51.8 secs total energy = -399.24023727 Ry Harris-Foulkes estimate = -400.36132707 Ry estimated scf accuracy < 2.58981137 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.05E-03, avg # of iterations = 3.7 total cpu time spent up to now is 58.2 secs total energy = -399.90167489 Ry Harris-Foulkes estimate = -399.99534937 Ry estimated scf accuracy < 0.32306415 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.05E-04, avg # of iterations = 5.6 total cpu time spent up to now is 65.0 secs total energy = -399.94389389 Ry Harris-Foulkes estimate = -399.94781558 Ry estimated scf accuracy < 0.04782541 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.47E-05, avg # of iterations = 9.6 total cpu time spent up to now is 74.2 secs total energy = -399.95238287 Ry Harris-Foulkes estimate = -399.95694733 Ry estimated scf accuracy < 0.02020117 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.16E-05, avg # of iterations = 5.1 total cpu time spent up to now is 80.8 secs total energy = -399.95561143 Ry Harris-Foulkes estimate = -399.95690381 Ry estimated scf accuracy < 0.00284846 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.45E-06, avg # of iterations = 9.1 total cpu time spent up to now is 90.7 secs total energy = -399.95640157 Ry Harris-Foulkes estimate = -399.95648717 Ry estimated scf accuracy < 0.00034620 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.41E-07, avg # of iterations = 4.1 total cpu time spent up to now is 97.1 secs total energy = -399.95648129 Ry Harris-Foulkes estimate = -399.95651174 Ry estimated scf accuracy < 0.00007004 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-07, avg # of iterations = 3.1 total cpu time spent up to now is 102.6 secs total energy = -399.95649643 Ry Harris-Foulkes estimate = -399.95649812 Ry estimated scf accuracy < 0.00000361 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.63E-09, avg # of iterations = 3.8 total cpu time spent up to now is 109.0 secs total energy = -399.95649771 Ry Harris-Foulkes estimate = -399.95649835 Ry estimated scf accuracy < 0.00000229 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.58E-09, avg # of iterations = 2.0 total cpu time spent up to now is 113.6 secs total energy = -399.95649773 Ry Harris-Foulkes estimate = -399.95649787 Ry estimated scf accuracy < 0.00000058 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.04E-10, avg # of iterations = 3.3 total cpu time spent up to now is 119.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6043 PWs) bands (ev): -26.1801 -26.1801 -26.1131 -26.1131 -26.0725 -26.0725 -26.0725 -26.0725 -9.1351 -9.1351 -9.1351 -9.1351 -9.0653 -9.0653 -8.8093 -8.8093 -8.1902 -8.1902 -8.0020 -8.0020 -8.0020 -8.0020 -7.9505 -7.9505 -7.8959 -7.8959 -7.8959 -7.8959 -7.8959 -7.8959 -7.8959 -7.8959 -7.7620 -7.7620 -7.6128 -7.6128 -7.6128 -7.6128 -4.6274 -4.6274 5.7937 5.7937 5.7937 5.7937 5.8217 5.8217 6.4908 6.4908 6.5717 6.5717 6.5717 6.5717 6.6879 6.6879 6.6879 6.6879 6.7259 6.7259 6.8144 6.8144 6.8676 6.8676 6.8676 6.8676 9.5561 9.5561 9.5561 9.5561 9.5566 9.5566 9.9876 9.9876 12.2125 12.2125 12.2125 12.2127 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 0.2000 ( 6103 PWs) bands (ev): -26.1747 -26.1747 -26.1132 -26.1132 -26.0773 -26.0773 -26.0723 -26.0723 -9.1540 -9.1540 -9.1438 -9.1438 -9.0949 -9.0949 -8.8841 -8.8841 -8.2731 -8.2731 -8.2407 -8.2407 -8.2138 -8.2138 -8.0378 -8.0378 -7.9779 -7.9779 -7.9479 -7.9479 -7.8247 -7.8247 -7.6366 -7.6366 -7.5407 -7.5407 -7.4637 -7.4637 -7.3949 -7.3949 -4.4275 -4.4275 5.3588 5.3588 5.7626 5.7626 5.7872 5.7872 6.2268 6.2268 6.4298 6.4298 6.4347 6.4347 6.4487 6.4487 6.4863 6.4863 6.6346 6.6346 6.6770 6.6770 6.7835 6.7835 6.8199 6.8199 9.6938 9.6938 10.0511 10.0511 10.0528 10.0528 10.4731 10.4731 11.8628 11.8628 12.5697 12.5757 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 0.4000 ( 6066 PWs) bands (ev): -26.1644 -26.1644 -26.1139 -26.1139 -26.0862 -26.0862 -26.0720 -26.0720 -9.1909 -9.1909 -9.1497 -9.1497 -9.1292 -9.1292 -9.0366 -9.0366 -8.3997 -8.3997 -8.3500 -8.3500 -8.3331 -8.3331 -8.0873 -8.0873 -8.0480 -8.0480 -7.9643 -7.9643 -7.7829 -7.7829 -7.6801 -7.6801 -7.2385 -7.2385 -7.1898 -7.1898 -7.1805 -7.1805 -4.0996 -4.0996 4.6352 4.6352 5.7081 5.7081 5.7420 5.7420 5.8278 5.8278 5.9676 5.9676 6.0611 6.0611 6.3002 6.3002 6.3470 6.3470 6.6067 6.6067 6.6512 6.6512 6.7014 6.7014 6.7442 6.7442 10.0265 10.0265 11.1984 11.1984 11.2012 11.2012 11.2283 11.2283 11.3079 11.3079 12.3105 12.3105 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 0.2000 0.2000 ( 6100 PWs) bands (ev): -26.1703 -26.1703 -26.1124 -26.1124 -26.0793 -26.0793 -26.0749 -26.0749 -9.1813 -9.1813 -9.1705 -9.1705 -9.1358 -9.1358 -8.9633 -8.9633 -8.3751 -8.3751 -8.3333 -8.3333 -8.2815 -8.2815 -8.0831 -8.0831 -7.9473 -7.9473 -7.8883 -7.8883 -7.8368 -7.8368 -7.6362 -7.6362 -7.3597 -7.3597 -7.3281 -7.3281 -7.2588 -7.2588 -4.2413 -4.2413 5.2548 5.2548 5.3335 5.3335 5.7446 5.7446 6.0643 6.0643 6.2319 6.2319 6.3233 6.3233 6.3801 6.3801 6.4282 6.4282 6.4659 6.4659 6.5668 6.5668 6.5788 6.5788 6.7443 6.7443 10.1240 10.1240 10.2355 10.2355 10.4575 10.4575 10.9391 10.9391 11.9586 11.9586 12.5340 12.5341 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 0.2000 0.4000 ( 6095 PWs) bands (ev): -26.1622 -26.1622 -26.1104 -26.1104 -26.0875 -26.0875 -26.0758 -26.0758 -9.2330 -9.2330 -9.2054 -9.2054 -9.1860 -9.1860 -9.1116 -9.1116 -8.4633 -8.4633 -8.4046 -8.4046 -8.3396 -8.3396 -8.1434 -8.1434 -7.9515 -7.9515 -7.8820 -7.8820 -7.7746 -7.7746 -7.6720 -7.6720 -7.1318 -7.1318 -7.1076 -7.1076 -7.0813 -7.0813 -3.9307 -3.9307 4.5585 4.5585 5.1690 5.1690 5.6911 5.6911 5.7724 5.7724 5.8289 5.8289 6.0712 6.0712 6.2105 6.2105 6.3313 6.3313 6.3852 6.3852 6.4517 6.4517 6.5341 6.5341 6.6461 6.6461 10.4820 10.4820 11.2925 11.2925 11.4516 11.4516 11.5471 11.5471 11.7671 11.7671 12.6322 12.6323 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 0.4000 0.4000 ( 6088 PWs) bands (ev): -26.1583 -26.1583 -26.1019 -26.1019 -26.0904 -26.0904 -26.0841 -26.0841 -9.2942 -9.2942 -9.2832 -9.2832 -9.2729 -9.2729 -9.2375 -9.2375 -8.5071 -8.5071 -8.4241 -8.4241 -8.3774 -8.3774 -8.1953 -8.1953 -7.8620 -7.8620 -7.8119 -7.8119 -7.7571 -7.7571 -7.6822 -7.6822 -6.9700 -6.9700 -6.9533 -6.9533 -6.9347 -6.9347 -3.6431 -3.6431 4.4115 4.4115 4.4498 4.4498 5.5551 5.5551 5.5731 5.5731 5.6379 5.6379 5.9908 5.9908 6.0036 6.0036 6.1754 6.1754 6.1955 6.1955 6.3522 6.3522 6.4169 6.4169 6.5046 6.5046 11.3874 11.3874 11.5716 11.5716 12.0745 12.0745 12.0790 12.0790 12.5142 12.5142 12.9922 12.9923 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 = 0.2000 0.2000 0.2000 ( 6088 PWs) bands (ev): -26.1667 -26.1667 -26.1111 -26.1111 -26.0792 -26.0792 -26.0792 -26.0792 -9.2242 -9.2242 -9.2071 -9.2071 -9.1867 -9.1867 -9.0454 -9.0454 -8.4108 -8.4108 -8.3986 -8.3986 -8.3176 -8.3176 -8.1203 -8.1203 -7.9040 -7.9040 -7.8714 -7.8714 -7.7962 -7.7962 -7.6322 -7.6322 -7.2334 -7.2334 -7.2164 -7.2164 -7.1512 -7.1512 -4.0657 -4.0657 5.1716 5.1716 5.1830 5.1830 5.3151 5.3151 5.9337 5.9337 6.1376 6.1376 6.2760 6.2760 6.2860 6.2860 6.3150 6.3150 6.3187 6.3187 6.4750 6.4750 6.5256 6.5256 6.5462 6.5462 10.5388 10.5388 10.5398 10.5398 10.6641 10.6641 11.3859 11.3859 12.0763 12.0763 12.8379 12.8380 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 = 0.2000 0.2000 0.4000 ( 6093 PWs) bands (ev): -26.1605 -26.1605 -26.1075 -26.1075 -26.0882 -26.0882 -26.0789 -26.0789 -9.2890 -9.2890 -9.2664 -9.2664 -9.2491 -9.2491 -9.1893 -9.1893 -8.4671 -8.4671 -8.4285 -8.4285 -8.3493 -8.3493 -8.1683 -8.1683 -7.8916 -7.8916 -7.8319 -7.8319 -7.7460 -7.7460 -7.6592 -7.6592 -7.0427 -7.0427 -7.0284 -7.0284 -6.9972 -6.9972 -3.7691 -3.7691 4.4768 4.4768 5.0399 5.0399 5.1310 5.1310 5.6762 5.6762 5.8490 5.8490 6.0399 6.0399 6.1633 6.1633 6.2351 6.2351 6.2787 6.2787 6.3517 6.3517 6.3837 6.3837 6.4809 6.4809 10.8622 10.8622 11.5577 11.5577 11.5667 11.5667 11.8214 11.8214 12.1795 12.1795 12.9447 12.9449 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 = 0.2000 0.4000 0.4000 ( 6072 PWs) bands (ev): -26.1578 -26.1578 -26.1002 -26.1002 -26.0902 -26.0902 -26.0857 -26.0857 -9.3668 -9.3668 -9.3509 -9.3509 -9.3426 -9.3426 -9.3140 -9.3140 -8.4755 -8.4755 -8.4302 -8.4302 -8.3662 -8.3662 -8.1980 -8.1980 -7.8178 -7.8178 -7.7814 -7.7814 -7.7095 -7.7095 -7.6601 -7.6601 -6.8974 -6.8974 -6.8860 -6.8860 -6.8664 -6.8664 -3.4914 -3.4914 4.3239 4.3239 4.3593 4.3593 4.9312 4.9312 5.4256 5.4256 5.7665 5.7665 5.9298 5.9298 5.9395 5.9395 6.1364 6.1364 6.1692 6.1692 6.2210 6.2210 6.2780 6.2780 6.3365 6.3365 11.6941 11.6941 11.8385 11.8385 12.2302 12.2302 12.2429 12.2429 12.8116 12.8117 13.0861 13.0864 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 = 0.4000 0.4000 0.4000 ( 6067 PWs) bands (ev): -26.1569 -26.1569 -26.0958 -26.0958 -26.0900 -26.0900 -26.0900 -26.0900 -9.4674 -9.4674 -9.4496 -9.4496 -9.4391 -9.4391 -9.4276 -9.4276 -8.4399 -8.4399 -8.4304 -8.4304 -8.3578 -8.3578 -8.2011 -8.2011 -7.7567 -7.7567 -7.7412 -7.7412 -7.6542 -7.6542 -7.6370 -7.6370 -6.7736 -6.7736 -6.7682 -6.7682 -6.7531 -6.7531 -3.2272 -3.2272 4.1667 4.1667 4.2000 4.2000 4.2215 4.2215 5.1852 5.1852 5.7339 5.7339 5.7813 5.7813 5.7818 5.7818 6.0867 6.0867 6.0885 6.0885 6.1217 6.1217 6.1265 6.1265 6.1360 6.1360 12.4320 12.4320 12.4741 12.4741 12.4796 12.4796 12.5165 12.5165 13.1040 13.1040 13.1056 13.1056 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 8.2153 ev ! total energy = -399.95649790 Ry Harris-Foulkes estimate = -399.95649790 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -75.66721701 Ry hartree contribution = 67.73835251 Ry xc contribution = -101.41004254 Ry ewald contribution = -290.61759086 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Sr4SO3.save init_run : 6.27s CPU 17.78s WALL ( 1 calls) electrons : 74.27s CPU 77.43s WALL ( 1 calls) Called by init_run: wfcinit : 1.63s CPU 2.80s WALL ( 1 calls) potinit : 0.31s CPU 1.51s WALL ( 1 calls) Called by electrons: c_bands : 60.53s CPU 61.59s WALL ( 11 calls) sum_band : 8.08s CPU 8.52s WALL ( 11 calls) v_of_rho : 0.28s CPU 1.19s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.26s CPU 0.75s WALL ( 12 calls) newd : 5.61s CPU 5.73s WALL ( 12 calls) mix_rho : 0.39s CPU 1.18s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.13s WALL ( 230 calls) cegterg : 58.40s CPU 59.32s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.92s WALL ( 110 calls) addusdens : 1.90s CPU 1.90s WALL ( 11 calls) Called by *egterg: h_psi : 22.83s CPU 24.12s WALL ( 682 calls) s_psi : 3.79s CPU 3.79s WALL ( 682 calls) g_psi : 0.07s CPU 0.07s WALL ( 562 calls) cdiaghg : 22.86s CPU 22.70s WALL ( 672 calls) cegterg:over : 4.29s CPU 4.14s WALL ( 562 calls) cegterg:upda : 1.10s CPU 1.29s WALL ( 562 calls) cegterg:last : 0.48s CPU 0.52s WALL ( 110 calls) Called by h_psi: h_psi:vloc : 15.50s CPU 15.84s WALL ( 682 calls) h_psi:vnl : 7.27s CPU 8.09s WALL ( 682 calls) add_vuspsi : 2.88s CPU 3.05s WALL ( 682 calls) General routines calbec : 5.97s CPU 6.56s WALL ( 792 calls) fft : 0.53s CPU 1.75s WALL ( 356 calls) ffts : 0.03s CPU 0.04s WALL ( 92 calls) fftw : 17.60s CPU 17.67s WALL ( 105480 calls) interpolate : 0.12s CPU 0.13s WALL ( 92 calls) Parallel routines fft_scatter : 12.08s CPU 11.92s WALL ( 105928 calls) PWSCF : 1m28.12s CPU 2m 4.52s WALL This run was terminated on: 7: 2: 7 28Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=