Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:33:31 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 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 37 36 10 1030 1002 152 Max 39 37 11 1033 1023 157 Sum 1353 1321 377 37121 36377 5575 bravais-lattice index = 14 lattice parameter (alat) = 7.2184 a.u. unit-cell volume = 376.1130 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.218375 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 3 for Sr read from file: /users/gautes/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 O 6.00 15.99940 O( 1.00) Cr 14.00 51.99610 Cr( 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 and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 Dense grid: 37121 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 36377 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 270, 50) NL pseudopotentials 0.23 Mb ( 135, 110) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1033) G-vector shells 0.00 Mb ( 261) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.82 Mb ( 270, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.17 Mb ( 110, 2, 50) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 41.99098, renormalised to 42.00000 Starting wfc are 60 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 28.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 4.6 secs total energy = -336.66575412 Ry Harris-Foulkes estimate = -340.11085553 Ry estimated scf accuracy < 4.14197746 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-03, avg # of iterations = 4.5 total cpu time spent up to now is 7.8 secs total energy = -334.23472402 Ry Harris-Foulkes estimate = -345.96536388 Ry estimated scf accuracy < 40.95256226 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-03, avg # of iterations = 3.0 total cpu time spent up to now is 10.2 secs total energy = -339.15971650 Ry Harris-Foulkes estimate = -339.34852904 Ry estimated scf accuracy < 0.93009776 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 3.0 total cpu time spent up to now is 12.2 secs total energy = -339.07777560 Ry Harris-Foulkes estimate = -339.22300602 Ry estimated scf accuracy < 0.42343782 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 2.5 total cpu time spent up to now is 14.1 secs total energy = -339.14895723 Ry Harris-Foulkes estimate = -339.15246733 Ry estimated scf accuracy < 0.00829693 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 4.0 total cpu time spent up to now is 17.2 secs total energy = -339.15511548 Ry Harris-Foulkes estimate = -339.15558172 Ry estimated scf accuracy < 0.00167040 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-06, avg # of iterations = 1.9 total cpu time spent up to now is 19.0 secs total energy = -339.15503864 Ry Harris-Foulkes estimate = -339.15520743 Ry estimated scf accuracy < 0.00057596 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 3.0 total cpu time spent up to now is 21.1 secs total energy = -339.15515582 Ry Harris-Foulkes estimate = -339.15515798 Ry estimated scf accuracy < 0.00000502 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 4.8 total cpu time spent up to now is 24.4 secs total energy = -339.15516508 Ry Harris-Foulkes estimate = -339.15517139 Ry estimated scf accuracy < 0.00001057 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 4.0 total cpu time spent up to now is 27.2 secs total energy = -339.15516796 Ry Harris-Foulkes estimate = -339.15516828 Ry estimated scf accuracy < 0.00000095 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-09, avg # of iterations = 1.7 total cpu time spent up to now is 28.9 secs total energy = -339.15516796 Ry Harris-Foulkes estimate = -339.15516804 Ry estimated scf accuracy < 0.00000014 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-10, avg # of iterations = 3.9 total cpu time spent up to now is 31.7 secs total energy = -339.15516804 Ry Harris-Foulkes estimate = -339.15516806 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 1.1 total cpu time spent up to now is 33.4 secs total energy = -339.15516804 Ry Harris-Foulkes estimate = -339.15516804 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-11, avg # of iterations = 3.6 total cpu time spent up to now is 35.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4553 PWs) bands (ev): -60.3015 -60.3015 -32.3446 -32.3446 -31.3636 -31.3636 -31.3636 -31.3636 -21.6453 -21.6453 -7.1744 -7.1744 -5.8684 -5.8684 -5.8684 -5.8684 -4.4326 -4.4326 -3.3078 -3.3078 -3.3078 -3.3078 7.2498 7.2498 7.3443 7.3443 7.3443 7.3443 9.4741 9.4741 9.4741 9.4741 9.4905 9.4905 10.2548 10.2548 10.3258 10.3258 10.3258 10.3258 11.0419 11.0419 11.0419 11.0419 11.0919 11.0919 13.0713 13.0713 13.0713 13.0713 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 k = 0.0000 0.0000 0.1429 ( 4545 PWs) bands (ev): -60.3009 -60.3009 -32.3454 -32.3454 -31.3657 -31.3657 -31.3633 -31.3633 -21.6390 -21.6390 -7.1777 -7.1777 -5.9186 -5.9186 -5.8596 -5.8596 -4.3696 -4.3696 -3.2938 -3.2938 -3.2138 -3.2138 6.9995 6.9995 7.2805 7.2805 7.3329 7.3329 9.0919 9.0919 9.1069 9.1069 9.2940 9.2940 9.6592 9.6592 10.0893 10.0893 10.1322 10.1322 11.0759 11.0759 11.6154 11.6154 11.6493 11.6493 13.0771 13.0771 13.7556 13.7556 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 k = 0.0000 0.0000 0.2857 ( 4548 PWs) bands (ev): -60.3010 -60.3010 -32.3474 -32.3474 -31.3705 -31.3705 -31.3630 -31.3630 -21.6246 -21.6246 -7.2336 -7.2336 -5.9245 -5.9245 -5.8399 -5.8399 -4.2710 -4.2710 -3.2618 -3.2618 -3.0106 -3.0106 6.3357 6.3357 7.2714 7.2714 7.3125 7.3125 8.4703 8.4703 8.4976 8.4976 8.7464 8.7464 8.9218 8.9218 9.9156 9.9156 9.9535 9.9535 11.1113 11.1113 12.4126 12.4126 12.4483 12.4483 13.0864 13.0864 14.7621 14.7621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9865 0.9865 0.8425 0.8425 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4286 ( 4532 PWs) bands (ev): -60.2996 -60.2996 -32.3488 -32.3488 -31.3742 -31.3742 -31.3624 -31.3624 -21.6131 -21.6131 -7.3159 -7.3159 -5.8487 -5.8487 -5.8239 -5.8239 -4.2159 -4.2159 -3.2358 -3.2358 -2.8592 -2.8592 5.8231 5.8231 7.2882 7.2882 7.3079 7.3079 8.0670 8.0670 8.1117 8.1117 8.2177 8.2177 8.6574 8.6574 9.8148 9.8148 9.8491 9.8491 11.1443 11.1443 12.9185 12.9185 12.9535 12.9535 13.0982 13.0982 15.3591 15.3591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1429 ( 4553 PWs) bands (ev): -60.3015 -60.3015 -32.3464 -32.3464 -31.3667 -31.3667 -31.3644 -31.3644 -21.6329 -21.6329 -7.1580 -7.1580 -5.9602 -5.9602 -5.8670 -5.8670 -4.3148 -4.3148 -3.2591 -3.2591 -3.1635 -3.1635 6.8512 6.8512 7.1365 7.1365 7.3048 7.3048 8.5022 8.5022 8.8602 8.8602 9.4461 9.4461 9.4815 9.4815 9.7935 9.7935 9.8504 9.8504 11.5887 11.5887 11.6711 11.6711 11.8430 11.8430 13.4118 13.4118 14.1232 14.1232 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 k = 0.0000 0.1429 0.2857 ( 4564 PWs) bands (ev): -60.3024 -60.3024 -32.3484 -32.3484 -31.3713 -31.3713 -31.3647 -31.3647 -21.6191 -21.6191 -7.1609 -7.1609 -5.9998 -5.9998 -5.8401 -5.8401 -4.2281 -4.2281 -3.2232 -3.2232 -3.0154 -3.0154 6.2865 6.2865 7.0167 7.0167 7.3011 7.3011 7.7525 7.7525 8.3536 8.3536 8.8651 8.8651 9.4295 9.4295 9.5292 9.5292 9.6453 9.6453 11.6286 11.6286 12.4101 12.4101 12.4482 12.4482 13.5169 13.5169 15.0652 15.0652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9888 0.9888 0.8433 0.8433 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.4286 ( 4542 PWs) bands (ev): -60.3005 -60.3005 -32.3497 -32.3497 -31.3747 -31.3747 -31.3642 -31.3642 -21.6080 -21.6080 -7.2090 -7.2090 -5.9411 -5.9411 -5.8254 -5.8254 -4.1794 -4.1794 -3.2021 -3.2021 -2.8986 -2.8986 5.7998 5.7998 7.0139 7.0139 7.2247 7.2247 7.3213 7.3213 7.9857 7.9857 8.5760 8.5760 9.3534 9.3534 9.4037 9.4037 9.4596 9.4596 11.6414 11.6414 12.9038 12.9038 12.9418 12.9418 13.5299 13.5299 15.6715 15.6715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2857 ( 4534 PWs) bands (ev): -60.2999 -60.2999 -32.3499 -32.3499 -31.3734 -31.3734 -31.3660 -31.3660 -21.6066 -21.6066 -7.0088 -7.0088 -6.1333 -6.1333 -5.8331 -5.8331 -4.1565 -4.1565 -3.1552 -3.1552 -3.0057 -3.0057 6.0764 6.0764 6.5592 6.5592 6.9182 6.9182 7.3295 7.3295 8.0422 8.0422 8.8259 8.8259 9.0562 9.0562 9.2343 9.2343 10.0534 10.0534 12.3520 12.3520 12.4599 12.4599 12.6686 12.6686 13.8679 13.8679 15.8920 15.8920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.6941 0.6941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.4286 ( 4540 PWs) bands (ev): -60.3004 -60.3004 -32.3515 -32.3515 -31.3767 -31.3767 -31.3664 -31.3664 -21.5965 -21.5965 -6.9247 -6.9247 -6.1307 -6.1307 -5.8773 -5.8773 -4.1138 -4.1138 -3.1296 -3.1296 -2.9669 -2.9669 5.7202 5.7202 6.3146 6.3146 6.4761 6.4761 7.3849 7.3849 7.7583 7.7583 8.8171 8.8171 8.8348 8.8348 9.1455 9.1455 10.1770 10.1770 12.3960 12.3960 12.9027 12.9027 12.9861 12.9861 13.9571 13.9571 16.5093 16.5093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.4286 ( 4544 PWs) bands (ev): -60.3009 -60.3009 -32.3531 -32.3531 -31.3794 -31.3794 -31.3674 -31.3674 -21.5873 -21.5873 -6.5905 -6.5905 -6.2541 -6.2541 -6.0495 -6.0495 -4.0688 -4.0688 -3.0875 -3.0875 -2.9865 -2.9865 5.5258 5.5258 5.8710 5.8710 6.0459 6.0459 7.4686 7.4686 7.5731 7.5731 8.4526 8.4526 9.0349 9.0349 9.1289 9.1289 10.5418 10.5418 12.8714 12.8714 12.9054 12.9054 13.1520 13.1520 14.0925 14.0925 17.1878 17.1878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1429 ( 4566 PWs) bands (ev): -60.3026 -60.3026 -32.3474 -32.3474 -31.3669 -31.3669 -31.3666 -31.3666 -21.6270 -21.6270 -7.1237 -7.1237 -5.9503 -5.9503 -5.9184 -5.9184 -4.2760 -4.2760 -3.2509 -3.2509 -3.1099 -3.1099 6.6998 6.6998 7.1185 7.1185 7.1622 7.1622 8.3922 8.3922 8.3958 8.3958 8.8963 8.8963 9.6916 9.6916 9.7560 9.7560 9.7897 9.7897 11.7701 11.7701 11.8851 11.8851 11.9124 11.9124 14.1157 14.1157 14.1202 14.1202 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 k = 0.1429 0.1429 0.2857 ( 4540 PWs) bands (ev): -60.3003 -60.3003 -32.3490 -32.3490 -31.3712 -31.3712 -31.3660 -31.3660 -21.6137 -21.6137 -7.0867 -7.0867 -6.0070 -6.0070 -5.8739 -5.8739 -4.2156 -4.2156 -3.2260 -3.2260 -3.0049 -3.0049 6.2319 6.2319 6.9160 6.9160 7.1533 7.1533 7.7372 7.7372 7.8217 7.8217 8.6352 8.6352 9.5174 9.5174 9.6183 9.6183 9.6565 9.6565 11.8857 11.8857 12.4356 12.4356 12.4834 12.4834 14.1135 14.1135 15.2061 15.2061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9313 0.9313 0.2875 0.2875 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.4286 ( 4543 PWs) bands (ev): -60.3005 -60.3005 -32.3505 -32.3505 -31.3750 -31.3750 -31.3658 -31.3658 -21.6030 -21.6030 -7.1036 -7.1036 -5.9836 -5.9836 -5.8265 -5.8265 -4.1868 -4.1868 -3.1991 -3.1991 -2.9361 -2.9361 5.7810 5.7810 6.8744 6.8744 7.1522 7.1522 7.1903 7.1903 7.4741 7.4741 8.6969 8.6969 9.2676 9.2676 9.4811 9.4811 9.5301 9.5301 11.9156 11.9156 12.8993 12.8993 12.9566 12.9566 14.0920 14.0920 15.8517 15.8517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2857 ( 4538 PWs) bands (ev): -60.3002 -60.3002 -32.3508 -32.3508 -31.3734 -31.3734 -31.3681 -31.3681 -21.6015 -21.6015 -6.9264 -6.9264 -6.0826 -6.0826 -5.8636 -5.8636 -4.1938 -4.1938 -3.2270 -3.2270 -2.9941 -2.9941 6.0383 6.0383 6.5658 6.5658 6.9268 6.9268 7.1544 7.1544 7.6991 7.6991 8.0982 8.0982 9.4301 9.4301 9.5768 9.5768 10.0595 10.0595 12.4289 12.4289 12.5437 12.5437 12.7042 12.7042 14.6086 14.6086 15.8843 15.8843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9570 0.9570 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.4286 ( 4543 PWs) bands (ev): -60.3007 -60.3007 -32.3524 -32.3524 -31.3767 -31.3767 -31.3685 -31.3685 -21.5916 -21.5916 -6.8241 -6.8241 -6.0979 -6.0979 -5.8555 -5.8555 -4.1859 -4.1859 -3.2076 -3.2076 -3.0075 -3.0075 5.7128 5.7128 6.3670 6.3670 6.5131 6.5131 7.1559 7.1559 7.3907 7.3907 8.0818 8.0818 9.3737 9.3737 9.4852 9.4852 10.1856 10.1856 12.5106 12.5106 12.9391 12.9391 13.0257 13.0257 14.6815 14.6815 16.5240 16.5240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0519 0.0519 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.4286 ( 4553 PWs) bands (ev): -60.3016 -60.3016 -32.3540 -32.3540 -31.3792 -31.3792 -31.3698 -31.3698 -21.5825 -21.5825 -6.4966 -6.4966 -6.1852 -6.1852 -5.9938 -5.9938 -4.1699 -4.1699 -3.2023 -3.2023 -3.0718 -3.0718 5.5235 5.5235 6.0365 6.0365 6.0501 6.0501 7.2224 7.2224 7.3337 7.3337 7.7937 7.7937 9.4434 9.4434 9.5042 9.5042 10.5555 10.5555 12.9426 12.9426 12.9785 12.9785 13.1947 13.1947 14.8280 14.8280 17.1871 17.1871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2857 ( 4545 PWs) bands (ev): -60.3008 -60.3008 -32.3528 -32.3528 -31.3731 -31.3731 -31.3730 -31.3730 -21.5900 -21.5900 -6.7311 -6.7311 -5.9781 -5.9781 -5.9242 -5.9242 -4.2616 -4.2616 -3.3319 -3.3319 -3.0420 -3.0420 5.9359 5.9359 6.5766 6.5766 6.5925 6.5925 7.0546 7.0546 7.2261 7.2261 7.2605 7.2605 9.8197 9.8197 9.8414 9.8414 10.2016 10.2016 12.7147 12.7147 12.8005 12.8005 12.8286 12.8286 15.8600 15.8600 15.8656 15.8656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.4286 ( 4543 PWs) bands (ev): -60.3007 -60.3007 -32.3542 -32.3542 -31.3769 -31.3769 -31.3726 -31.3726 -21.5807 -21.5807 -6.5616 -6.5616 -6.0343 -6.0343 -5.8287 -5.8287 -4.3198 -4.3198 -3.3616 -3.3616 -3.1390 -3.1390 5.6691 5.6691 6.3717 6.3717 6.5832 6.5832 6.6097 6.6097 6.9836 6.9836 7.3141 7.3141 9.8601 9.8601 10.0189 10.0189 10.3045 10.3045 12.8423 12.8423 13.0730 13.0730 13.1288 13.1288 15.8406 15.8406 16.6652 16.6652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.4286 ( 4534 PWs) bands (ev): -60.2999 -60.2999 -32.3556 -32.3556 -31.3786 -31.3786 -31.3741 -31.3741 -21.5719 -21.5719 -6.2576 -6.2576 -6.0088 -6.0088 -5.8739 -5.8739 -4.4024 -4.4024 -3.4397 -3.4397 -3.3002 -3.3002 5.4795 5.4795 6.0582 6.0582 6.4005 6.4005 6.5969 6.5969 6.9645 6.9645 7.0167 7.0167 10.1079 10.1079 10.1525 10.1525 10.5919 10.5919 13.1559 13.1559 13.1823 13.1823 13.3000 13.3000 16.1939 16.1939 17.1773 17.1773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.4286 ( 4578 PWs) bands (ev): -60.3035 -60.3035 -32.3576 -32.3576 -31.3789 -31.3789 -31.3785 -31.3785 -21.5633 -21.5633 -5.9902 -5.9902 -5.8441 -5.8441 -5.8158 -5.8158 -4.6073 -4.6073 -3.6038 -3.6038 -3.5288 -3.5288 5.2908 5.2908 6.0633 6.0633 6.0645 6.0645 6.6461 6.6461 6.7735 6.7735 6.8245 6.8245 10.5484 10.5484 10.5624 10.5624 10.6503 10.6503 13.3586 13.3586 13.3700 13.3700 13.4047 13.4047 17.1529 17.1529 17.1542 17.1542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.4711 ev ! total energy = -339.15516804 Ry Harris-Foulkes estimate = -339.15516804 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -118.73955955 Ry hartree contribution = 83.34530041 Ry xc contribution = -60.67366227 Ry ewald contribution = -243.08690755 Ry smearing contrib. (-TS) = -0.00033909 Ry convergence has been achieved in 14 iterations Writing output data file SrCrO3.save init_run : 0.84s CPU 0.92s WALL ( 1 calls) electrons : 32.70s CPU 33.36s WALL ( 1 calls) Called by init_run: wfcinit : 0.69s CPU 0.72s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 28.20s CPU 28.73s WALL ( 14 calls) sum_band : 3.96s CPU 4.03s WALL ( 14 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 15 calls) v_h : 0.01s CPU 0.00s WALL ( 15 calls) v_xc : 0.03s CPU 0.04s WALL ( 15 calls) newd : 0.45s CPU 0.47s WALL ( 15 calls) mix_rho : 0.04s CPU 0.03s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 580 calls) cegterg : 27.19s CPU 27.59s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.37s WALL ( 280 calls) addusdens : 0.20s CPU 0.20s WALL ( 14 calls) Called by *egterg: h_psi : 18.44s CPU 18.61s WALL ( 1192 calls) s_psi : 0.52s CPU 0.56s WALL ( 1192 calls) g_psi : 0.05s CPU 0.04s WALL ( 892 calls) cdiaghg : 6.46s CPU 6.52s WALL ( 1172 calls) cegterg:over : 0.83s CPU 0.80s WALL ( 892 calls) cegterg:upda : 0.66s CPU 0.71s WALL ( 892 calls) cegterg:last : 0.14s CPU 0.23s WALL ( 281 calls) cdiaghg:chol : 0.38s CPU 0.38s WALL ( 1172 calls) cdiaghg:inve : 0.21s CPU 0.23s WALL ( 1172 calls) cdiaghg:para : 0.40s CPU 0.38s WALL ( 2344 calls) Called by h_psi: h_psi:vloc : 16.58s CPU 16.78s WALL ( 1192 calls) h_psi:vnl : 1.80s CPU 1.78s WALL ( 1192 calls) add_vuspsi : 0.77s CPU 0.85s WALL ( 1192 calls) General routines calbec : 1.27s CPU 1.17s WALL ( 1472 calls) fft : 0.09s CPU 0.09s WALL ( 449 calls) ffts : 0.02s CPU 0.02s WALL ( 116 calls) fftw : 18.48s CPU 18.78s WALL ( 185108 calls) interpolate : 0.05s CPU 0.05s WALL ( 116 calls) Parallel routines fft_scatter : 6.32s CPU 6.37s WALL ( 185673 calls) PWSCF : 35.75s CPU 37.59s WALL This run was terminated on: 17:34: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=