Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:28:44 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 42 24 7 1241 554 93 Max 44 25 8 1244 583 96 Sum 1533 885 277 44713 20341 3407 bravais-lattice index = 14 lattice parameter (alat) = 7.6893 a.u. unit-cell volume = 454.6316 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.689295 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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: /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. # 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 Hf 12.00 178.49000 Hf( 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 and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 44713 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 20341 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 156, 48) NL pseudopotentials 0.13 Mb ( 78, 110) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1242) G-vector shells 0.00 Mb ( 267) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.46 Mb ( 156, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.16 Mb ( 110, 2, 48) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 39.99059, renormalised to 40.00000 Starting wfc are 60 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 38.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 4.5 secs total energy = -292.40842557 Ry Harris-Foulkes estimate = -293.73771496 Ry estimated scf accuracy < 1.74512129 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-03, avg # of iterations = 5.1 total cpu time spent up to now is 6.5 secs total energy = -292.64785871 Ry Harris-Foulkes estimate = -294.29737084 Ry estimated scf accuracy < 3.96744841 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-03, avg # of iterations = 4.2 total cpu time spent up to now is 8.1 secs total energy = -293.39937084 Ry Harris-Foulkes estimate = -293.40264598 Ry estimated scf accuracy < 0.01240240 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-05, avg # of iterations = 6.0 total cpu time spent up to now is 10.4 secs total energy = -293.42157856 Ry Harris-Foulkes estimate = -293.42342738 Ry estimated scf accuracy < 0.00475558 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 3.6 total cpu time spent up to now is 11.8 secs total energy = -293.42245878 Ry Harris-Foulkes estimate = -293.42260598 Ry estimated scf accuracy < 0.00027470 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-07, avg # of iterations = 4.5 total cpu time spent up to now is 13.5 secs total energy = -293.42253028 Ry Harris-Foulkes estimate = -293.42253524 Ry estimated scf accuracy < 0.00000726 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-08, avg # of iterations = 4.0 total cpu time spent up to now is 15.3 secs total energy = -293.42253385 Ry Harris-Foulkes estimate = -293.42253437 Ry estimated scf accuracy < 0.00000127 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-09, avg # of iterations = 2.1 total cpu time spent up to now is 16.4 secs total energy = -293.42253370 Ry Harris-Foulkes estimate = -293.42253393 Ry estimated scf accuracy < 0.00000037 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.21E-10, avg # of iterations = 3.9 total cpu time spent up to now is 18.1 secs total energy = -293.42253390 Ry Harris-Foulkes estimate = -293.42253399 Ry estimated scf accuracy < 0.00000024 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-10, avg # of iterations = 1.0 total cpu time spent up to now is 19.0 secs total energy = -293.42253390 Ry Harris-Foulkes estimate = -293.42253391 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-10, avg # of iterations = 3.9 total cpu time spent up to now is 20.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -49.5123 -49.5123 -23.9555 -23.9555 -23.4306 -23.4306 -16.4056 -16.4056 -16.4056 -16.4056 -7.2758 -7.2758 -6.5868 -6.5868 -6.5868 -6.5868 -6.1867 -6.1867 -5.0351 -5.0351 -5.0351 -5.0351 7.3228 7.3228 7.9756 7.9756 7.9756 7.9756 8.6706 8.6706 8.6706 8.6706 8.6860 8.6860 9.2212 9.2212 9.5423 9.5423 9.5423 9.5423 13.6000 13.6000 13.6000 13.6000 13.8439 13.8439 14.6954 14.6954 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 k = 0.0000 0.0000 0.1667 ( 2557 PWs) bands (ev): -49.5120 -49.5120 -23.9623 -23.9623 -23.4266 -23.4266 -16.4558 -16.4558 -16.4036 -16.4036 -7.2975 -7.2975 -6.5800 -6.5800 -6.4549 -6.4549 -6.0968 -6.0968 -5.0300 -5.0300 -4.9515 -4.9515 7.1464 7.1464 7.7518 7.7518 7.9010 7.9010 8.4069 8.4069 8.4284 8.4284 8.4839 8.4839 8.6157 8.6157 9.2522 9.2522 9.4867 9.4867 13.7856 13.7856 14.2589 14.2589 14.4418 14.4418 15.2757 15.2757 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 k = 0.0000 0.0000 0.3333 ( 2561 PWs) bands (ev): -49.5115 -49.5115 -23.9749 -23.9749 -23.4185 -23.4185 -16.5509 -16.5509 -16.3990 -16.3990 -7.4475 -7.4475 -6.5662 -6.5662 -6.0473 -6.0473 -5.9035 -5.9035 -5.0197 -5.0197 -4.7906 -4.7906 6.2498 6.2498 7.4922 7.4922 7.7422 7.7422 7.7484 7.7484 7.9195 7.9195 8.0050 8.0050 8.1435 8.1435 9.1326 9.1326 9.4270 9.4270 14.0992 14.0992 15.6482 15.6482 15.8356 15.8356 15.9928 16.1099 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 k = 0.0000 0.0000-0.5000 ( 2560 PWs) bands (ev): -49.5113 -49.5113 -23.9812 -23.9812 -23.4145 -23.4145 -16.5964 -16.5964 -16.3968 -16.3968 -7.5292 -7.5292 -6.5592 -6.5592 -5.9878 -5.9878 -5.6231 -5.6231 -5.0146 -5.0146 -4.7144 -4.7144 5.6204 5.6204 7.3965 7.3965 7.6103 7.6103 7.6279 7.6279 7.6671 7.6671 7.8286 7.8286 7.9910 7.9910 9.0945 9.0945 9.4078 9.4078 14.2921 14.2921 16.4501 16.4501 16.5442 16.5581 16.5581 16.7842 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 k = 0.0000 0.1667 0.1667 ( 2558 PWs) bands (ev): -49.5118 -49.5118 -23.9680 -23.9680 -23.4231 -23.4231 -16.4798 -16.4798 -16.4276 -16.4276 -7.2427 -7.2427 -6.5316 -6.5316 -6.4472 -6.4472 -5.9959 -5.9959 -5.0009 -5.0009 -4.9085 -4.9085 6.9573 6.9573 7.5023 7.5023 7.8000 7.8000 7.8821 7.8821 8.2090 8.2090 8.4973 8.4973 8.6490 8.6490 8.9202 8.9202 9.2774 9.2774 14.3601 14.3601 14.4761 14.4761 14.7173 14.7173 15.6349 15.6349 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 k = 0.0000 0.1667 0.3333 ( 2564 PWs) bands (ev): -49.5113 -49.5113 -23.9795 -23.9795 -23.4163 -23.4163 -16.5666 -16.5666 -16.4329 -16.4329 -7.3004 -7.3004 -6.4818 -6.4818 -6.2033 -6.2033 -5.7717 -5.7717 -4.9643 -4.9643 -4.7939 -4.7939 6.2185 6.2185 6.8059 6.8059 7.4165 7.4165 7.6462 7.6462 7.8200 7.8200 8.0268 8.0268 8.5930 8.5930 8.8631 8.8631 9.1622 9.1622 14.7044 14.7044 15.5974 15.5974 15.8347 15.8347 16.4096 16.4096 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 k = 0.0000 0.1667-0.5000 ( 2544 PWs) bands (ev): -49.5110 -49.5110 -23.9850 -23.9850 -23.4129 -23.4129 -16.6113 -16.6113 -16.4319 -16.4319 -7.3597 -7.3597 -6.4575 -6.4575 -6.1160 -6.1160 -5.5799 -5.5799 -4.9333 -4.9333 -4.7345 -4.7345 5.6107 5.6107 6.5277 6.5277 7.3698 7.3698 7.5301 7.5301 7.6706 7.6706 7.8957 7.8957 8.5822 8.5822 8.7884 8.7884 9.1295 9.1295 14.8769 14.8769 16.3157 16.3157 16.6090 16.6090 16.8678 16.8678 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 k = 0.0000 0.3333 0.3333 ( 2562 PWs) bands (ev): -49.5108 -49.5108 -23.9885 -23.9885 -23.4117 -23.4117 -16.6231 -16.6231 -16.4708 -16.4708 -7.0825 -7.0825 -6.4197 -6.4197 -6.2341 -6.2341 -5.5875 -5.5875 -4.8694 -4.8694 -4.7579 -4.7579 5.9424 5.9424 6.2139 6.2139 6.4398 6.4398 7.3974 7.3974 7.5111 7.5111 8.0705 8.0705 8.3243 8.3243 8.9755 8.9755 9.3485 9.3485 15.8368 15.8368 15.9737 15.9737 16.1573 16.1573 17.0216 17.0216 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 k = 0.0000 0.3333-0.5000 ( 2560 PWs) bands (ev): -49.5105 -49.5105 -23.9931 -23.9931 -23.4094 -23.4094 -16.6603 -16.6603 -16.4789 -16.4789 -7.0208 -7.0208 -6.3890 -6.3890 -6.2413 -6.2413 -5.4658 -5.4658 -4.8055 -4.8055 -4.7169 -4.7169 5.5708 5.5708 5.7522 5.7522 6.3158 6.3158 7.3227 7.3227 7.3560 7.3560 8.1404 8.1404 8.2704 8.2704 8.9235 8.9235 9.4748 9.4748 16.0039 16.0039 16.5350 16.5350 16.7028 16.7028 16.9252 16.9252 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 k = 0.0000-0.5000-0.5000 ( 2544 PWs) bands (ev): -49.5102 -49.5102 -23.9969 -23.9969 -23.4076 -23.4076 -16.6928 -16.6928 -16.4919 -16.4919 -6.8091 -6.8091 -6.5009 -6.5009 -6.2446 -6.2446 -5.3812 -5.3812 -4.7273 -4.7273 -4.6746 -4.6746 5.4186 5.4186 5.4702 5.4702 5.7851 5.7851 7.2179 7.2179 7.2376 7.2376 8.2488 8.2488 8.2812 8.2812 8.8675 8.8675 9.6826 9.6826 16.4686 16.4686 16.6249 16.6249 16.7035 16.7035 16.9774 16.9774 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 k = 0.1667 0.1667 0.1667 ( 2557 PWs) bands (ev): -49.5115 -49.5115 -23.9733 -23.9733 -23.4201 -23.4201 -16.4782 -16.4782 -16.4776 -16.4776 -7.1359 -7.1359 -6.5622 -6.5622 -6.3626 -6.3626 -5.9338 -5.9338 -4.9972 -4.9972 -4.8656 -4.8656 6.7676 6.7676 7.3483 7.3483 7.5515 7.5515 7.7455 7.7455 7.9151 7.9151 8.2157 8.2157 8.8461 8.8461 8.8849 8.8849 8.9235 8.9235 14.6846 14.6846 14.7484 14.7484 15.0216 15.0216 16.0107 16.0108 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 k = 0.1667 0.1667 0.3333 ( 2572 PWs) bands (ev): -49.5110 -49.5110 -23.9841 -23.9841 -23.4140 -23.4140 -16.5741 -16.5741 -16.4743 -16.4743 -7.1326 -7.1326 -6.4385 -6.4385 -6.1999 -6.1999 -5.7496 -5.7496 -4.9617 -4.9617 -4.7923 -4.7923 6.1827 6.1827 6.6917 6.6917 7.0574 7.0574 7.2551 7.2551 7.6693 7.6693 8.1345 8.1345 8.7327 8.7327 8.7908 8.7908 8.9466 8.9466 15.0985 15.0985 15.6660 15.6660 15.9376 15.9376 16.6752 16.6752 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 k = 0.1667 0.1667-0.5000 ( 2556 PWs) bands (ev): -49.5108 -49.5108 -23.9893 -23.9893 -23.4110 -23.4110 -16.6200 -16.6200 -16.4723 -16.4723 -7.1802 -7.1802 -6.3624 -6.3624 -6.1487 -6.1487 -5.5896 -5.5896 -4.9176 -4.9176 -4.7562 -4.7562 5.6053 5.6053 6.4113 6.4113 6.8751 6.8751 7.1420 7.1420 7.6479 7.6479 8.1989 8.1989 8.6449 8.6449 8.7529 8.7529 8.8878 8.8878 15.2879 15.2879 16.3102 16.3102 16.5366 16.5366 17.3594 17.3594 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 k = 0.1667 0.3333 0.3333 ( 2544 PWs) bands (ev): -49.5105 -49.5105 -23.9929 -23.9929 -23.4094 -23.4094 -16.6207 -16.6207 -16.5205 -16.5205 -6.8835 -6.8835 -6.4114 -6.4114 -6.1076 -6.1076 -5.6264 -5.6264 -4.9356 -4.9356 -4.7840 -4.7840 5.9682 5.9682 6.2765 6.2765 6.4412 6.4412 6.9316 6.9316 7.0414 7.0414 7.9203 7.9203 8.7284 8.7284 8.8085 8.8085 9.3577 9.3577 15.9042 15.9042 16.0121 16.0121 16.3304 16.3304 17.0752 17.0752 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 k = 0.1667 0.3333-0.5000 ( 2552 PWs) bands (ev): -49.5102 -49.5102 -23.9977 -23.9977 -23.4071 -23.4071 -16.6586 -16.6586 -16.5274 -16.5274 -6.8233 -6.8233 -6.3484 -6.3484 -6.1160 -6.1160 -5.5094 -5.5094 -4.8869 -4.8869 -4.7719 -4.7719 5.5757 5.5757 5.8791 5.8791 6.3210 6.3210 6.8060 6.8060 6.9855 6.9855 7.9504 7.9504 8.7461 8.7461 8.7680 8.7680 9.4855 9.4855 16.0856 16.0856 16.4839 16.4839 16.8975 16.8975 17.0002 17.0002 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 k = 0.1667-0.5000-0.5000 ( 2556 PWs) bands (ev): -49.5100 -49.5100 -24.0020 -24.0020 -23.4051 -23.4051 -16.6898 -16.6898 -16.5411 -16.5411 -6.5726 -6.5726 -6.4613 -6.4613 -6.1291 -6.1291 -5.4135 -5.4135 -4.8216 -4.8216 -4.7780 -4.7780 5.4303 5.4303 5.6467 5.6467 5.7921 5.7921 6.8197 6.8197 6.8212 6.8212 7.9516 7.9516 8.7782 8.7782 8.8011 8.8011 9.7011 9.7011 16.5065 16.5065 16.5764 16.5764 16.6530 16.6530 17.2413 17.2413 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 k = 0.3333 0.3333 0.3333 ( 2533 PWs) bands (ev): -49.5100 -49.5100 -24.0021 -24.0021 -23.4047 -23.4047 -16.6169 -16.6169 -16.6150 -16.6150 -6.5659 -6.5659 -6.3608 -6.3608 -5.8265 -5.8265 -5.6411 -5.6411 -5.0319 -5.0319 -4.8708 -4.8708 5.9357 5.9357 6.3335 6.3335 6.3997 6.3997 6.4995 6.4995 6.5549 6.5549 6.5616 6.5616 9.1880 9.1880 9.2165 9.2165 9.4623 9.4623 16.1447 16.1447 16.2414 16.2414 16.3257 16.3257 17.6294 17.6294 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 k = 0.3333 0.3333-0.5000 ( 2536 PWs) bands (ev): -49.5097 -49.5097 -24.0068 -24.0068 -23.4023 -23.4023 -16.6618 -16.6618 -16.6136 -16.6136 -6.4939 -6.4939 -6.2674 -6.2674 -5.7808 -5.7808 -5.5477 -5.5477 -5.0340 -5.0340 -4.9171 -4.9171 5.5654 5.5654 6.0709 6.0709 6.2480 6.2480 6.3588 6.3588 6.4807 6.4807 6.5863 6.5863 9.2607 9.2607 9.3808 9.3808 9.5654 9.5654 16.1691 16.1691 16.3534 16.3534 16.6858 16.6858 17.4879 17.4879 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 k = 0.3333-0.5000-0.5000 ( 2516 PWs) bands (ev): -49.5094 -49.5094 -24.0114 -24.0114 -23.3999 -23.3999 -16.6832 -16.6832 -16.6349 -16.6349 -6.3784 -6.3784 -6.1862 -6.1862 -5.7210 -5.7210 -5.4398 -5.4398 -5.0482 -5.0482 -5.0278 -5.0278 5.4271 5.4271 5.7925 5.7925 6.0194 6.0194 6.3525 6.3525 6.3583 6.3583 6.4345 6.4345 9.4611 9.4611 9.4807 9.4807 9.7389 9.7389 16.2249 16.2249 16.3227 16.3227 16.3646 16.3646 17.8973 17.8973 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 k =-0.5000-0.5000-0.5000 ( 2512 PWs) bands (ev): -49.5092 -49.5092 -24.0163 -24.0163 -23.3974 -23.3974 -16.6801 -16.6801 -16.6801 -16.6801 -6.3363 -6.3363 -6.0183 -6.0183 -5.3863 -5.3863 -5.3863 -5.3863 -5.2269 -5.2269 -5.2269 -5.2269 5.3146 5.3146 5.7979 5.7979 5.7979 5.7979 6.1715 6.1715 6.2233 6.2233 6.2233 6.2233 9.7458 9.7458 9.7638 9.7638 9.7638 9.7638 16.0383 16.0383 16.1040 16.1040 16.1040 16.1040 18.2502 18.2502 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 the Fermi energy is 11.9196 ev ! total energy = -293.42253392 Ry Harris-Foulkes estimate = -293.42253392 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -58.84183795 Ry hartree contribution = 52.18967744 Ry xc contribution = -82.82859547 Ry ewald contribution = -203.94177795 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file SrHfO3.save init_run : 0.74s CPU 0.82s WALL ( 1 calls) electrons : 16.85s CPU 17.32s WALL ( 1 calls) Called by init_run: wfcinit : 0.37s CPU 0.41s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 14.11s CPU 14.50s WALL ( 11 calls) sum_band : 2.14s CPU 2.19s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.03s WALL ( 12 calls) newd : 0.56s CPU 0.56s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 460 calls) cegterg : 13.73s CPU 13.99s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.53s CPU 0.51s WALL ( 220 calls) addusdens : 0.34s CPU 0.35s WALL ( 11 calls) Called by *egterg: h_psi : 6.64s CPU 6.94s WALL ( 1077 calls) s_psi : 0.53s CPU 0.46s WALL ( 1077 calls) g_psi : 0.01s CPU 0.02s WALL ( 837 calls) cdiaghg : 5.69s CPU 5.70s WALL ( 1057 calls) cegterg:over : 0.42s CPU 0.41s WALL ( 837 calls) cegterg:upda : 0.32s CPU 0.31s WALL ( 837 calls) cegterg:last : 0.10s CPU 0.11s WALL ( 221 calls) cdiaghg:chol : 0.35s CPU 0.31s WALL ( 1057 calls) cdiaghg:inve : 0.15s CPU 0.20s WALL ( 1057 calls) cdiaghg:para : 0.36s CPU 0.32s WALL ( 2114 calls) Called by h_psi: h_psi:vloc : 5.66s CPU 5.86s WALL ( 1077 calls) h_psi:vnl : 0.95s CPU 1.07s WALL ( 1077 calls) add_vuspsi : 0.47s CPU 0.53s WALL ( 1077 calls) General routines calbec : 0.62s CPU 0.69s WALL ( 1297 calls) fft : 0.08s CPU 0.08s WALL ( 356 calls) ffts : 0.00s CPU 0.01s WALL ( 92 calls) fftw : 6.22s CPU 6.41s WALL ( 143256 calls) interpolate : 0.00s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 3.19s CPU 3.34s WALL ( 143704 calls) PWSCF : 20.33s CPU 21.95s WALL This run was terminated on: 19:29: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=