Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:26:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 24 7 1170 560 93 Max 41 25 8 1175 575 96 Sum 1473 889 277 42211 20377 3407 bravais-lattice index = 14 lattice parameter (alat) = 7.5400 a.u. unit-cell volume = 428.6622 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 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)= 7.540007 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 1.00) Ca 10.00 40.07800 Ca( 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: 42211 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 20377 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 156, 40) NL pseudopotentials 0.11 Mb ( 78, 92) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1175) G-vector shells 0.00 Mb ( 281) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 156, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.11 Mb ( 92, 2, 40) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 31.99298, renormalised to 32.00000 Starting wfc are 58 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 25.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 3.6 secs total energy = -181.53803082 Ry Harris-Foulkes estimate = -182.85714815 Ry estimated scf accuracy < 1.73939495 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-03, avg # of iterations = 6.0 total cpu time spent up to now is 5.5 secs total energy = -181.53729118 Ry Harris-Foulkes estimate = -183.35354176 Ry estimated scf accuracy < 4.50195276 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-03, avg # of iterations = 4.5 total cpu time spent up to now is 6.7 secs total energy = -182.12050604 Ry Harris-Foulkes estimate = -182.17893744 Ry estimated scf accuracy < 0.21347983 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 6.0 total cpu time spent up to now is 8.5 secs total energy = -182.49723571 Ry Harris-Foulkes estimate = -182.54341995 Ry estimated scf accuracy < 0.19949347 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-04, avg # of iterations = 1.6 total cpu time spent up to now is 9.4 secs total energy = -182.44360324 Ry Harris-Foulkes estimate = -182.50035135 Ry estimated scf accuracy < 0.10718252 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-04, avg # of iterations = 5.4 total cpu time spent up to now is 11.0 secs total energy = -182.49299007 Ry Harris-Foulkes estimate = -182.49600353 Ry estimated scf accuracy < 0.03051759 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-05, avg # of iterations = 3.1 total cpu time spent up to now is 12.0 secs total energy = -182.48531662 Ry Harris-Foulkes estimate = -182.49358608 Ry estimated scf accuracy < 0.02431857 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-05, avg # of iterations = 2.8 total cpu time spent up to now is 13.0 secs total energy = -182.48712855 Ry Harris-Foulkes estimate = -182.48757654 Ry estimated scf accuracy < 0.00340759 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 8.2 total cpu time spent up to now is 15.1 secs total energy = -182.48853053 Ry Harris-Foulkes estimate = -182.48863711 Ry estimated scf accuracy < 0.00022440 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-07, avg # of iterations = 6.0 total cpu time spent up to now is 16.8 secs total energy = -182.48860929 Ry Harris-Foulkes estimate = -182.48861012 Ry estimated scf accuracy < 0.00000249 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.78E-09, avg # of iterations = 7.0 total cpu time spent up to now is 18.8 secs total energy = -182.48862359 Ry Harris-Foulkes estimate = -182.48863029 Ry estimated scf accuracy < 0.00002615 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-09, avg # of iterations = 4.5 total cpu time spent up to now is 20.4 secs total energy = -182.48862423 Ry Harris-Foulkes estimate = -182.48862536 Ry estimated scf accuracy < 0.00000579 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-09, avg # of iterations = 1.2 total cpu time spent up to now is 21.2 secs total energy = -182.48862350 Ry Harris-Foulkes estimate = -182.48862429 Ry estimated scf accuracy < 0.00000371 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-09, avg # of iterations = 2.8 total cpu time spent up to now is 22.3 secs total energy = -182.48862363 Ry Harris-Foulkes estimate = -182.48862376 Ry estimated scf accuracy < 0.00000203 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-09, avg # of iterations = 1.0 total cpu time spent up to now is 23.1 secs total energy = -182.48862369 Ry Harris-Foulkes estimate = -182.48862367 Ry estimated scf accuracy < 0.00000161 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-09, avg # of iterations = 1.3 total cpu time spent up to now is 24.0 secs total energy = -182.48862334 Ry Harris-Foulkes estimate = -182.48862372 Ry estimated scf accuracy < 0.00000147 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-09, avg # of iterations = 2.5 total cpu time spent up to now is 25.0 secs total energy = -182.48862324 Ry Harris-Foulkes estimate = -182.48862345 Ry estimated scf accuracy < 0.00000047 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 4.5 total cpu time spent up to now is 26.5 secs total energy = -182.48862355 Ry Harris-Foulkes estimate = -182.48862361 Ry estimated scf accuracy < 0.00000016 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-10, avg # of iterations = 1.9 total cpu time spent up to now is 27.4 secs total energy = -182.48862354 Ry Harris-Foulkes estimate = -182.48862356 Ry estimated scf accuracy < 0.00000004 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 4.7 total cpu time spent up to now is 28.9 secs total energy = -182.48862357 Ry Harris-Foulkes estimate = -182.48862357 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-11, avg # of iterations = 1.1 total cpu time spent up to now is 29.8 secs total energy = -182.48862356 Ry Harris-Foulkes estimate = -182.48862357 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-11, avg # of iterations = 4.0 total cpu time spent up to now is 31.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2553 PWs) bands (ev): -32.1760 -32.1760 -13.3800 -13.3800 -12.9989 -12.9989 -12.9989 -12.9989 -9.5339 -9.5339 -8.8795 -8.8795 -8.8795 -8.8795 5.3025 5.3025 5.4572 5.4572 5.4572 5.4572 6.6026 6.6026 6.6026 6.6026 6.6187 6.6187 7.8176 7.8176 7.9763 7.9763 7.9763 7.9763 10.8193 10.8193 10.8193 10.8193 10.8818 10.8818 11.9907 11.9907 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 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): -32.1750 -32.1750 -13.3909 -13.3909 -13.0229 -13.0229 -12.9972 -12.9972 -9.4061 -9.4061 -8.8719 -8.8719 -8.7330 -8.7330 5.0690 5.0690 5.3166 5.3166 5.3875 5.3875 6.2730 6.2730 6.2846 6.2846 6.4043 6.4043 6.8197 6.8197 7.7777 7.7777 7.8912 7.8912 10.9597 10.9597 11.5534 11.5534 11.5952 11.5952 12.3198 12.3198 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 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): -32.1729 -32.1729 -13.4171 -13.4171 -13.0638 -13.0638 -12.9939 -12.9939 -9.2076 -9.2076 -8.8564 -8.8564 -8.3362 -8.3362 4.1364 4.1364 5.1686 5.1686 5.2203 5.2203 5.4741 5.4741 5.7585 5.7585 5.7949 5.7949 6.0473 6.0473 7.6907 7.6907 7.8171 7.8171 11.2562 11.2562 12.9456 12.9463 12.9574 12.9574 12.9866 12.9880 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 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): -32.1718 -32.1718 -13.4324 -13.4324 -13.0808 -13.0808 -12.9923 -12.9923 -9.1307 -9.1307 -8.8486 -8.8486 -8.0851 -8.0851 3.4621 3.4621 5.0881 5.0881 5.1132 5.1132 5.1268 5.1268 5.5627 5.5627 5.6208 5.6208 5.8882 5.8882 7.6662 7.6662 7.7961 7.7961 11.4519 11.4519 13.1583 13.1583 13.2620 13.2620 13.3266 13.3266 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 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): -32.1740 -32.1740 -13.3987 -13.3987 -13.0325 -13.0325 -13.0056 -13.0056 -9.2823 -9.2823 -8.7846 -8.7846 -8.6739 -8.6739 4.7068 4.7068 5.2274 5.2274 5.3154 5.3154 5.7671 5.7671 6.0091 6.0091 6.6094 6.6094 6.7892 6.7892 6.9308 6.9308 7.7079 7.7079 11.6187 11.6187 11.7367 11.7367 11.8445 11.8446 12.5341 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 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): -32.1720 -32.1720 -13.4183 -13.4183 -13.0645 -13.0645 -13.0039 -13.0039 -9.1160 -9.1160 -8.7268 -8.7268 -8.3098 -8.3098 4.0338 4.0338 4.4129 4.4129 5.1296 5.1296 5.4265 5.4265 5.5658 5.5658 5.7970 5.7970 6.6560 6.6560 6.8183 6.8183 7.5920 7.5920 11.9536 11.9536 12.6094 12.6094 13.0459 13.0459 13.1118 13.1118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 2560 PWs) bands (ev): -32.1709 -32.1709 -13.4300 -13.4300 -13.0793 -13.0793 -13.0015 -13.0015 -9.0615 -9.0615 -8.7092 -8.7092 -8.0570 -8.0570 3.4598 3.4598 4.0069 4.0069 5.0348 5.0348 5.3598 5.3598 5.4175 5.4175 5.5858 5.5858 6.6038 6.6038 6.7767 6.7767 7.5621 7.5621 12.1495 12.1495 13.0890 13.0890 13.4240 13.4240 13.5068 13.5068 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 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): -32.1701 -32.1701 -13.4243 -13.4243 -13.0737 -13.0737 -13.0119 -13.0119 -9.0574 -9.0574 -8.3311 -8.3311 -8.2190 -8.2190 3.4293 3.4293 4.0647 4.0647 4.4221 4.4221 4.9987 4.9987 5.1746 5.1746 5.8676 5.8676 6.0035 6.0035 7.2045 7.2045 7.4220 7.4220 12.8502 12.8502 13.1855 13.1855 13.3253 13.3253 13.5607 13.5608 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 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): -32.1692 -32.1692 -13.4292 -13.4292 -13.0810 -13.0810 -13.0110 -13.0110 -9.0499 -9.0499 -8.2543 -8.2543 -7.9986 -7.9986 3.1593 3.1593 3.4365 3.4365 4.2724 4.2724 4.9083 4.9083 5.0222 5.0222 5.7886 5.7886 5.9950 5.9950 7.3222 7.3222 7.3759 7.3759 13.1849 13.1849 13.3856 13.3856 13.4135 13.4135 13.7542 13.7542 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 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): -32.1683 -32.1683 -13.4308 -13.4308 -13.0841 -13.0841 -13.0113 -13.0113 -9.0594 -9.0594 -8.0089 -8.0089 -7.9393 -7.9393 2.8540 2.8540 3.2976 3.2976 3.6568 3.6568 4.8446 4.8446 4.8505 4.8505 5.8740 5.8740 5.8961 5.8961 7.3217 7.3217 7.5345 7.5345 13.2571 13.2571 13.2958 13.2958 13.8042 13.8042 13.8279 13.8280 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 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): -32.1730 -32.1730 -13.4045 -13.4045 -13.0345 -13.0345 -13.0180 -13.0180 -9.1382 -9.1382 -8.6797 -8.6797 -8.6635 -8.6635 4.4853 4.4853 4.9997 4.9997 5.0423 5.0423 5.6678 5.6678 5.7257 5.7257 6.6609 6.6609 6.8432 6.8432 6.8947 6.8947 6.9233 6.9233 11.9322 11.9322 11.9585 11.9585 12.1416 12.1416 13.0090 13.0147 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 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): -32.1710 -32.1710 -13.4194 -13.4194 -13.0618 -13.0618 -13.0155 -13.0155 -8.9523 -8.9523 -8.6670 -8.6670 -8.2942 -8.2942 3.9489 3.9489 4.3821 4.3821 4.5005 4.5005 4.9339 4.9339 5.5846 5.5846 6.3194 6.3194 6.6642 6.6642 6.8337 6.8337 6.8537 6.8537 12.3423 12.3423 12.6897 12.6897 12.9486 12.9486 13.3935 13.3935 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 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): -32.1701 -32.1701 -13.4286 -13.4286 -13.0755 -13.0755 -13.0117 -13.0117 -8.8951 -8.8951 -8.6644 -8.6644 -8.0388 -8.0388 3.4596 3.4596 3.8971 3.8971 4.2753 4.2753 4.8517 4.8517 5.5737 5.5737 6.3570 6.3570 6.5372 6.5372 6.7504 6.7504 6.8323 6.8323 12.6004 12.6004 13.1189 13.1189 13.2431 13.2431 13.8439 13.8439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2560 PWs) bands (ev): -32.1692 -32.1692 -13.4245 -13.4245 -13.0666 -13.0666 -13.0249 -13.0249 -8.8330 -8.8330 -8.3267 -8.3267 -8.2254 -8.2254 3.4787 3.4787 4.0531 4.0531 4.2674 4.2674 4.5274 4.5274 4.5380 4.5380 6.1237 6.1237 6.6153 6.6153 6.6828 6.6828 7.2290 7.2290 12.9016 12.9016 13.0238 13.0238 13.2714 13.2714 13.8144 13.8144 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 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): -32.1683 -32.1683 -13.4287 -13.4287 -13.0739 -13.0739 -13.0230 -13.0230 -8.8221 -8.8221 -8.2661 -8.2661 -8.0005 -8.0005 3.2408 3.2408 3.4404 3.4404 4.1916 4.1916 4.2130 4.2130 4.5140 4.5140 6.1902 6.1902 6.5396 6.5396 6.6594 6.6594 7.3430 7.3430 13.1991 13.1991 13.2661 13.2661 13.4771 13.4771 13.6135 13.6135 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 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): -32.1674 -32.1674 -13.4304 -13.4304 -13.0769 -13.0769 -13.0231 -13.0231 -8.8288 -8.8288 -8.0212 -8.0212 -7.9511 -7.9511 2.9617 2.9617 3.3022 3.3022 3.6644 3.6644 4.2083 4.2083 4.2150 4.2150 6.2495 6.2495 6.5649 6.5649 6.5831 6.5831 7.5559 7.5559 13.1717 13.1717 13.4554 13.4554 13.6160 13.6160 13.6227 13.6227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2542 PWs) bands (ev): -32.1674 -32.1674 -13.4271 -13.4271 -13.0558 -13.0558 -13.0452 -13.0452 -8.4051 -8.4051 -8.2641 -8.2641 -8.2205 -8.2205 3.4825 3.4825 3.7766 3.7766 3.7782 3.7782 4.1230 4.1230 4.1560 4.1560 4.8279 4.8279 7.0592 7.0592 7.0759 7.0759 7.3484 7.3484 13.0630 13.0630 13.0753 13.0753 13.0922 13.0922 13.9748 13.9794 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 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): -32.1664 -32.1664 -13.4295 -13.4295 -13.0618 -13.0618 -13.0426 -13.0426 -8.3567 -8.3567 -8.2498 -8.2498 -8.0029 -8.0029 3.3483 3.3483 3.4337 3.4337 3.5483 3.5483 3.7585 3.7585 4.1269 4.1269 4.7000 4.7000 7.1458 7.1458 7.2265 7.2265 7.4377 7.4377 13.0675 13.0675 13.1376 13.1376 13.3071 13.3071 13.7235 13.7235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2532 PWs) bands (ev): -32.1655 -32.1655 -13.4309 -13.4309 -13.0621 -13.0621 -13.0449 -13.0449 -8.3211 -8.3211 -8.0409 -8.0409 -7.9748 -7.9748 3.1847 3.1847 3.3115 3.3115 3.5419 3.5419 3.5458 3.5458 3.6104 3.6104 4.5141 4.5141 7.3285 7.3285 7.3432 7.3432 7.5998 7.5998 12.9973 12.9973 13.1383 13.1383 13.1391 13.1391 13.8313 13.8313 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 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): -32.1646 -32.1646 -13.4321 -13.4321 -13.0547 -13.0547 -13.0547 -13.0547 -8.0981 -8.0981 -7.9867 -7.9867 -7.9867 -7.9867 3.2988 3.2988 3.2988 3.2988 3.3026 3.3026 3.3165 3.3165 3.3165 3.3165 3.9962 3.9962 7.6096 7.6096 7.6280 7.6280 7.6280 7.6280 12.9102 12.9102 12.9102 12.9102 12.9109 12.9109 14.0604 14.0604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.3013 ev ! total energy = -182.48862356 Ry Harris-Foulkes estimate = -182.48862357 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -42.05881840 Ry hartree contribution = 40.20373869 Ry xc contribution = -41.50154976 Ry ewald contribution = -139.13199409 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file CaZrO3.save init_run : 0.51s CPU 0.89s WALL ( 1 calls) electrons : 25.60s CPU 29.19s WALL ( 1 calls) Called by init_run: wfcinit : 0.33s CPU 0.51s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 21.89s CPU 24.79s WALL ( 22 calls) sum_band : 3.01s CPU 3.09s WALL ( 22 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 23 calls) v_h : 0.00s CPU 0.01s WALL ( 23 calls) v_xc : 0.07s CPU 0.06s WALL ( 23 calls) newd : 0.58s CPU 0.58s WALL ( 23 calls) mix_rho : 0.05s CPU 0.05s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 900 calls) cegterg : 21.26s CPU 21.61s WALL ( 440 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.54s WALL ( 440 calls) addusdens : 0.36s CPU 0.36s WALL ( 22 calls) Called by *egterg: h_psi : 10.12s CPU 10.61s WALL ( 2125 calls) s_psi : 0.48s CPU 0.46s WALL ( 2125 calls) g_psi : 0.03s CPU 0.03s WALL ( 1665 calls) cdiaghg : 9.15s CPU 9.03s WALL ( 2105 calls) cegterg:over : 0.59s CPU 0.59s WALL ( 1665 calls) cegterg:upda : 0.45s CPU 0.44s WALL ( 1665 calls) cegterg:last : 0.18s CPU 0.21s WALL ( 472 calls) cdiaghg:chol : 0.36s CPU 0.46s WALL ( 2105 calls) cdiaghg:inve : 0.32s CPU 0.25s WALL ( 2105 calls) cdiaghg:para : 0.54s CPU 0.54s WALL ( 4210 calls) Called by h_psi: h_psi:vloc : 8.80s CPU 9.25s WALL ( 2125 calls) h_psi:vnl : 1.30s CPU 1.33s WALL ( 2125 calls) add_vuspsi : 0.58s CPU 0.63s WALL ( 2125 calls) General routines calbec : 0.98s CPU 0.92s WALL ( 2565 calls) fft : 0.15s CPU 0.14s WALL ( 697 calls) ffts : 0.01s CPU 0.02s WALL ( 180 calls) fftw : 9.77s CPU 10.20s WALL ( 229748 calls) interpolate : 0.05s CPU 0.05s WALL ( 180 calls) Parallel routines fft_scatter : 5.26s CPU 5.36s WALL ( 230625 calls) PWSCF : 27.96s CPU 38.36s WALL This run was terminated on: 16:27:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=