Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:19 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 39 32 9 1119 841 135 Max 40 33 10 1122 859 140 Sum 1433 1185 349 40339 30551 4945 bravais-lattice index = 14 lattice parameter (alat) = 7.4247 a.u. unit-cell volume = 409.3008 (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 = 67.0000 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)= 7.424733 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ta 13.00 180.94790 Ta( 1.00) Na 9.00 22.98980 Na( 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: 40339 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 30551 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 236, 48) NL pseudopotentials 0.16 Mb ( 118, 90) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1122) G-vector shells 0.00 Mb ( 291) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.69 Mb ( 236, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.13 Mb ( 90, 2, 48) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 39.99288, renormalised to 40.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 28.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 3.9 secs total energy = -334.72513838 Ry Harris-Foulkes estimate = -336.12411400 Ry estimated scf accuracy < 1.81960811 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-03, avg # of iterations = 4.2 total cpu time spent up to now is 6.2 secs total energy = -334.60292714 Ry Harris-Foulkes estimate = -336.72352770 Ry estimated scf accuracy < 5.38352296 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-03, avg # of iterations = 4.4 total cpu time spent up to now is 8.1 secs total energy = -335.66820394 Ry Harris-Foulkes estimate = -335.69422365 Ry estimated scf accuracy < 0.07370265 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 4.7 total cpu time spent up to now is 10.1 secs total energy = -335.70093340 Ry Harris-Foulkes estimate = -335.72295831 Ry estimated scf accuracy < 0.04081863 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 3.9 total cpu time spent up to now is 11.9 secs total energy = -335.71351074 Ry Harris-Foulkes estimate = -335.71519498 Ry estimated scf accuracy < 0.00556024 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 2.5 total cpu time spent up to now is 13.4 secs total energy = -335.71292455 Ry Harris-Foulkes estimate = -335.71397185 Ry estimated scf accuracy < 0.00166852 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-06, avg # of iterations = 4.2 total cpu time spent up to now is 15.5 secs total energy = -335.71375049 Ry Harris-Foulkes estimate = -335.71433254 Ry estimated scf accuracy < 0.00152454 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-06, avg # of iterations = 1.0 total cpu time spent up to now is 16.8 secs total energy = -335.71384594 Ry Harris-Foulkes estimate = -335.71386968 Ry estimated scf accuracy < 0.00023254 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-07, avg # of iterations = 4.0 total cpu time spent up to now is 18.8 secs total energy = -335.71394993 Ry Harris-Foulkes estimate = -335.71395228 Ry estimated scf accuracy < 0.00000385 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-09, avg # of iterations = 3.8 total cpu time spent up to now is 20.8 secs total energy = -335.71395149 Ry Harris-Foulkes estimate = -335.71395187 Ry estimated scf accuracy < 0.00000183 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-09, avg # of iterations = 1.3 total cpu time spent up to now is 22.1 secs total energy = -335.71395144 Ry Harris-Foulkes estimate = -335.71395153 Ry estimated scf accuracy < 0.00000088 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-09, avg # of iterations = 2.5 total cpu time spent up to now is 23.5 secs total energy = -335.71395148 Ry Harris-Foulkes estimate = -335.71395149 Ry estimated scf accuracy < 0.00000037 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-10, avg # of iterations = 1.1 total cpu time spent up to now is 24.8 secs total energy = -335.71395148 Ry Harris-Foulkes estimate = -335.71395149 Ry estimated scf accuracy < 0.00000032 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-10, avg # of iterations = 1.0 total cpu time spent up to now is 26.0 secs total energy = -335.71395146 Ry Harris-Foulkes estimate = -335.71395148 Ry estimated scf accuracy < 0.00000025 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-10, avg # of iterations = 1.1 total cpu time spent up to now is 27.3 secs total energy = -335.71395144 Ry Harris-Foulkes estimate = -335.71395146 Ry estimated scf accuracy < 0.00000018 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-10, avg # of iterations = 1.2 total cpu time spent up to now is 28.5 secs total energy = -335.71395144 Ry Harris-Foulkes estimate = -335.71395144 Ry estimated scf accuracy < 0.00000009 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-10, avg # of iterations = 1.0 total cpu time spent up to now is 29.8 secs total energy = -335.71395141 Ry Harris-Foulkes estimate = -335.71395144 Ry estimated scf accuracy < 0.00000006 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 3.9 total cpu time spent up to now is 31.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3791 PWs) bands (ev): -59.5244 -59.5244 -42.3429 -42.3429 -32.4341 -32.4341 -23.8017 -23.8017 -23.8017 -23.8017 -14.3793 -14.3793 -14.2002 -14.2002 -14.2002 -14.2002 -10.1126 -10.1126 -9.3057 -9.3057 -9.3057 -9.3057 4.4640 4.4640 5.2252 5.2252 5.2252 5.2252 6.5615 6.5615 6.5615 6.5615 6.5779 6.5779 6.7469 6.7469 7.0097 7.0097 7.0097 7.0097 9.9699 9.9699 9.9699 9.9699 10.3950 10.3950 12.5529 12.5529 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 ( 3811 PWs) bands (ev): -59.5242 -59.5242 -42.3429 -42.3429 -32.4371 -32.4371 -23.8304 -23.8304 -23.8002 -23.8002 -14.3814 -14.3814 -14.2049 -14.2049 -14.2001 -14.2001 -9.9910 -9.9910 -9.3001 -9.3001 -9.1249 -9.1249 4.1884 4.1884 4.9507 4.9507 5.1740 5.1740 6.0849 6.0849 6.1422 6.1422 6.2206 6.2206 6.4707 6.4707 6.7627 6.7627 6.9429 6.9429 10.0977 10.0977 10.7901 10.7901 11.0931 11.0931 13.0572 13.0572 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 ( 3812 PWs) bands (ev): -59.5238 -59.5238 -42.3427 -42.3427 -32.4432 -32.4432 -23.8865 -23.8865 -23.7971 -23.7971 -14.3858 -14.3858 -14.2136 -14.2136 -14.1996 -14.1996 -9.8370 -9.8370 -9.2887 -9.2887 -8.6079 -8.6079 2.8597 2.8597 4.7697 4.7697 4.9818 4.9818 5.3058 5.3058 5.5085 5.5085 5.7802 5.7802 6.2856 6.2856 6.7445 6.7445 6.9222 6.9222 10.1718 10.1718 12.1990 12.1990 12.4752 12.4752 14.2234 14.2234 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 ( 3804 PWs) bands (ev): -59.5237 -59.5237 -42.3426 -42.3426 -32.4462 -32.4462 -23.9139 -23.9139 -23.7955 -23.7955 -14.3881 -14.3881 -14.2177 -14.2177 -14.1993 -14.1993 -9.7878 -9.7878 -9.2829 -9.2829 -8.2768 -8.2768 2.0683 2.0683 4.7773 4.7773 4.8388 4.8388 5.0187 5.0187 5.2940 5.2940 5.6701 5.6701 6.1970 6.1970 6.7436 6.7436 6.9201 6.9201 10.2012 10.2012 12.8898 12.8898 13.1623 13.1623 15.1230 15.1230 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 ( 3796 PWs) bands (ev): -59.5240 -59.5240 -42.3428 -42.3428 -32.4401 -32.4401 -23.8438 -23.8438 -23.8137 -23.8137 -14.3827 -14.3827 -14.2067 -14.2067 -14.2016 -14.2016 -9.8578 -9.8578 -9.1953 -9.1953 -9.0565 -9.0565 4.0350 4.0350 4.6064 4.6064 5.0426 5.0426 5.3489 5.3489 5.9644 5.9644 6.2224 6.2224 6.2639 6.2639 6.6204 6.6204 6.7252 6.7252 10.7893 10.7893 11.0116 11.0116 11.5150 11.5150 13.5462 13.5462 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 ( 3795 PWs) bands (ev): -59.5237 -59.5237 -42.3426 -42.3426 -32.4462 -32.4462 -23.8945 -23.8945 -23.8159 -23.8159 -14.3859 -14.3859 -14.2132 -14.2132 -14.2013 -14.2013 -9.7030 -9.7030 -9.1400 -9.1400 -8.5868 -8.5868 2.8648 2.8648 4.0802 4.0802 4.6586 4.6586 4.9569 4.9569 5.5179 5.5179 5.7597 5.7597 6.2764 6.2764 6.5075 6.5075 6.7629 6.7629 10.9555 10.9555 12.2929 12.2929 12.6778 12.6778 14.6184 14.6184 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 ( 3784 PWs) bands (ev): -59.5235 -59.5235 -42.3425 -42.3425 -32.4492 -32.4492 -23.9213 -23.9213 -23.8149 -23.8149 -14.3877 -14.3877 -14.2165 -14.2165 -14.2009 -14.2009 -9.6588 -9.6588 -9.1296 -9.1296 -8.2563 -8.2563 2.0735 2.0735 3.8594 3.8594 4.6147 4.6147 4.8169 4.8169 5.3855 5.3855 5.5978 5.5978 6.2885 6.2885 6.4926 6.4926 6.7255 6.7255 10.9840 10.9840 12.9742 12.9742 13.3428 13.3428 15.5877 15.5877 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 ( 3790 PWs) bands (ev): -59.5233 -59.5233 -42.3424 -42.3424 -32.4522 -32.4522 -23.9258 -23.9258 -23.8372 -23.8372 -14.3868 -14.3868 -14.2143 -14.2143 -14.2029 -14.2029 -9.5808 -9.5808 -8.7301 -8.7301 -8.4431 -8.4431 2.7988 2.7988 3.0043 3.0043 3.3904 3.3904 4.8889 4.8889 5.1568 5.1568 5.8259 5.8259 5.8840 5.8840 6.2267 6.2267 7.2899 7.2899 12.2226 12.2226 12.4817 12.4817 13.4702 13.4702 15.4173 15.4173 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 ( 3778 PWs) bands (ev): -59.5231 -59.5231 -42.3423 -42.3423 -32.4552 -32.4552 -23.9473 -23.9473 -23.8414 -23.8414 -14.3873 -14.3873 -14.2157 -14.2157 -14.2027 -14.2027 -9.5535 -9.5535 -8.6401 -8.6401 -8.1759 -8.1759 2.0836 2.0836 2.9212 2.9212 3.0668 3.0668 4.8312 4.8312 5.0229 5.0229 5.7122 5.7122 5.8903 5.8903 6.1706 6.1706 7.4374 7.4374 12.3511 12.3511 13.0597 13.0597 14.0433 14.0433 16.0027 16.0027 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 ( 3836 PWs) bands (ev): -59.5229 -59.5229 -42.3423 -42.3423 -32.4584 -32.4584 -23.9658 -23.9658 -23.8487 -23.8487 -14.3876 -14.3876 -14.2163 -14.2163 -14.2029 -14.2029 -9.5323 -9.5323 -8.4183 -8.4183 -8.0338 -8.0338 2.0855 2.0855 2.0906 2.0906 2.7603 2.7603 4.8174 4.8174 4.8672 4.8672 5.7123 5.7123 5.7944 5.7944 6.0987 6.0987 7.6744 7.6744 12.9286 12.9286 13.1882 13.1882 14.5725 14.5725 16.1635 16.1635 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 ( 3809 PWs) bands (ev): -59.5238 -59.5238 -42.3427 -42.3427 -32.4432 -32.4432 -23.8426 -23.8426 -23.8420 -23.8420 -14.3839 -14.3839 -14.2072 -14.2072 -14.2038 -14.2038 -9.6917 -9.6917 -9.0946 -9.0946 -9.0183 -9.0183 3.9268 3.9268 4.4802 4.4802 4.6529 4.6529 5.2639 5.2639 5.2785 5.2785 5.4830 5.4830 6.5543 6.5543 6.5728 6.5728 6.8253 6.8253 11.2032 11.2032 11.4215 11.4215 11.7478 11.7478 14.0149 14.0149 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 ( 3807 PWs) bands (ev): -59.5235 -59.5235 -42.3425 -42.3425 -32.4492 -32.4492 -23.8981 -23.8981 -23.8391 -23.8391 -14.3863 -14.3863 -14.2126 -14.2126 -14.2034 -14.2034 -9.5041 -9.5041 -9.0538 -9.0538 -8.5691 -8.5691 2.8702 2.8702 3.9882 3.9882 4.2488 4.2488 4.5405 4.5405 4.8920 4.8920 5.4049 5.4049 6.4410 6.4410 6.6296 6.6296 6.8925 6.8925 11.4590 11.4590 12.4771 12.4771 12.8122 12.8122 15.0076 15.0076 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 ( 3768 PWs) bands (ev): -59.5233 -59.5233 -42.3424 -42.3424 -32.4522 -32.4522 -23.9254 -23.9254 -23.8374 -23.8374 -14.3875 -14.3875 -14.2154 -14.2154 -14.2026 -14.2026 -9.4564 -9.4564 -9.0472 -9.0472 -8.2388 -8.2388 2.0788 2.0788 3.7672 3.7672 4.0696 4.0696 4.4207 4.4207 4.8507 4.8507 5.4208 5.4208 6.3462 6.3462 6.6446 6.6446 6.8712 6.8712 11.5003 11.5003 13.1286 13.1286 13.4572 13.4572 16.0159 16.0159 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 ( 3782 PWs) bands (ev): -59.5231 -59.5231 -42.3423 -42.3423 -32.4552 -32.4552 -23.9241 -23.9241 -23.8654 -23.8654 -14.3871 -14.3871 -14.2130 -14.2130 -14.2052 -14.2052 -9.3146 -9.3146 -8.7017 -8.7017 -8.4360 -8.4360 2.8057 2.8057 3.0121 3.0121 3.4207 3.4207 4.1471 4.1471 4.3301 4.3301 4.9871 4.9871 6.6223 6.6223 6.6585 6.6585 7.3021 7.3021 12.4794 12.4794 12.7686 12.7686 13.5225 13.5225 15.7024 15.7024 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 ( 3786 PWs) bands (ev): -59.5229 -59.5229 -42.3423 -42.3423 -32.4582 -32.4582 -23.9462 -23.9462 -23.8690 -23.8690 -14.3877 -14.3877 -14.2145 -14.2145 -14.2049 -14.2049 -9.2822 -9.2822 -8.6185 -8.6185 -8.1671 -8.1671 2.0892 2.0892 2.9298 2.9298 3.1024 3.1024 3.9966 3.9966 4.2547 4.2547 4.9650 4.9650 6.5899 6.5899 6.6698 6.6698 7.4456 7.4456 12.6346 12.6346 13.2950 13.2950 14.0776 14.0776 16.2412 16.2412 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 ( 3780 PWs) bands (ev): -59.5227 -59.5227 -42.3422 -42.3422 -32.4612 -32.4612 -23.9640 -23.9640 -23.8767 -23.8767 -14.3879 -14.3879 -14.2149 -14.2149 -14.2050 -14.2050 -9.2571 -9.2571 -8.3957 -8.3957 -8.0299 -8.0299 2.0937 2.0937 2.0946 2.0946 2.8054 2.8054 3.9926 3.9926 4.0490 4.0490 4.9302 4.9302 6.6050 6.6050 6.6460 6.6460 7.6794 7.6794 13.1753 13.1753 13.4337 13.4337 14.5903 14.5903 16.4130 16.4130 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 ( 3764 PWs) bands (ev): -59.5227 -59.5227 -42.3422 -42.3422 -32.4611 -32.4611 -23.9210 -23.9210 -23.9203 -23.9203 -14.3879 -14.3879 -14.2111 -14.2111 -14.2090 -14.2090 -8.8913 -8.8913 -8.5062 -8.5062 -8.3810 -8.3810 2.7669 2.7669 2.9951 2.9951 3.0645 3.0645 3.4345 3.4345 3.5158 3.5158 3.5792 3.5792 7.1866 7.1866 7.2156 7.2156 7.3867 7.3867 13.2002 13.2002 13.4386 13.4386 13.8092 13.8092 15.8218 15.8218 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 ( 3794 PWs) bands (ev): -59.5225 -59.5225 -42.3421 -42.3421 -32.4641 -32.4641 -23.9478 -23.9478 -23.9190 -23.9190 -14.3886 -14.3886 -14.2125 -14.2125 -14.2088 -14.2088 -8.8187 -8.8187 -8.4442 -8.4442 -8.1307 -8.1307 2.1003 2.1003 2.8727 2.8727 3.0586 3.0586 3.1355 3.1355 3.2539 3.2539 3.5461 3.5461 7.2631 7.2631 7.3538 7.3538 7.5058 7.5058 13.4295 13.4295 13.8740 13.8740 14.2788 14.2788 15.7816 15.7816 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 ( 3776 PWs) bands (ev): -59.5223 -59.5223 -42.3420 -42.3420 -32.4670 -32.4670 -23.9603 -23.9603 -23.9316 -23.9316 -14.3891 -14.3891 -14.2127 -14.2127 -14.2093 -14.2093 -8.7334 -8.7334 -8.2523 -8.2523 -8.0220 -8.0220 2.1021 2.1021 2.1097 2.1097 2.8966 2.8966 2.9864 2.9864 3.2227 3.2227 3.2563 3.2563 7.4218 7.4218 7.4435 7.4435 7.6891 7.6891 13.8920 13.8920 14.1056 14.1056 14.6787 14.6787 15.5353 15.5353 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 ( 3840 PWs) bands (ev): -59.5221 -59.5221 -42.3420 -42.3420 -32.4701 -32.4701 -23.9586 -23.9586 -23.9586 -23.9586 -14.3900 -14.3900 -14.2117 -14.2117 -14.2117 -14.2117 -8.5848 -8.5848 -8.0181 -8.0181 -8.0181 -8.0181 2.1056 2.1056 2.1056 2.1056 2.1247 2.1247 2.9258 2.9258 2.9258 2.9258 2.9885 2.9885 7.6810 7.6810 7.6999 7.6999 7.6999 7.6999 14.4152 14.4152 14.4152 14.4152 14.9135 14.9135 15.1719 15.1719 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 9.3160 ev ! total energy = -335.71395143 Ry Harris-Foulkes estimate = -335.71395143 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -131.70811611 Ry hartree contribution = 84.70974619 Ry xc contribution = -78.22136254 Ry ewald contribution = -210.49421897 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file NaTaO3.save init_run : 0.65s CPU 0.73s WALL ( 1 calls) electrons : 28.40s CPU 28.99s WALL ( 1 calls) Called by init_run: wfcinit : 0.49s CPU 0.52s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 23.74s CPU 24.22s WALL ( 18 calls) sum_band : 4.06s CPU 4.13s WALL ( 18 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 19 calls) v_h : 0.01s CPU 0.00s WALL ( 19 calls) v_xc : 0.04s CPU 0.05s WALL ( 19 calls) newd : 0.45s CPU 0.48s WALL ( 19 calls) mix_rho : 0.06s CPU 0.05s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 740 calls) cegterg : 22.96s CPU 23.36s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.48s WALL ( 360 calls) addusdens : 0.30s CPU 0.30s WALL ( 18 calls) Called by *egterg: h_psi : 15.02s CPU 15.37s WALL ( 1334 calls) s_psi : 0.52s CPU 0.50s WALL ( 1334 calls) g_psi : 0.03s CPU 0.03s WALL ( 954 calls) cdiaghg : 5.86s CPU 5.91s WALL ( 1314 calls) cegterg:over : 0.59s CPU 0.58s WALL ( 954 calls) cegterg:upda : 0.50s CPU 0.49s WALL ( 954 calls) cegterg:last : 0.20s CPU 0.22s WALL ( 360 calls) cdiaghg:chol : 0.32s CPU 0.34s WALL ( 1314 calls) cdiaghg:inve : 0.21s CPU 0.20s WALL ( 1314 calls) cdiaghg:para : 0.33s CPU 0.32s WALL ( 2628 calls) Called by h_psi: h_psi:vloc : 13.66s CPU 13.97s WALL ( 1334 calls) h_psi:vnl : 1.31s CPU 1.37s WALL ( 1334 calls) add_vuspsi : 0.59s CPU 0.61s WALL ( 1334 calls) General routines calbec : 0.92s CPU 0.99s WALL ( 1694 calls) fft : 0.12s CPU 0.12s WALL ( 573 calls) ffts : 0.02s CPU 0.02s WALL ( 148 calls) fftw : 15.68s CPU 15.87s WALL ( 202812 calls) interpolate : 0.06s CPU 0.06s WALL ( 148 calls) Parallel routines fft_scatter : 5.64s CPU 5.89s WALL ( 203533 calls) PWSCF : 31.41s CPU 32.86s WALL This run was terminated on: 20:54:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=