Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:40:45 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 35 34 9 945 908 139 Max 36 35 10 948 926 144 Sum 1273 1237 357 34049 33059 5137 bravais-lattice index = 14 lattice parameter (alat) = 6.9920 a.u. unit-cell volume = 341.8233 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 6.991986 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Co 17.00 58.93320 Co( 1.00) Al 3.00 26.98150 Al( 1.00) C 4.00 12.01070 C( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0174927 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0174927 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0174927 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0349854 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0699708 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0699708 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0349854 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0699708 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0349854 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0699708 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0699708 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0699708 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.1399417 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0699708 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0699708 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0699708 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 Dense grid: 34049 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 33059 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 246, 70) NL pseudopotentials 0.28 Mb ( 123, 150) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 947) G-vector shells 0.00 Mb ( 243) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.05 Mb ( 246, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.32 Mb ( 150, 2, 70) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 57.99682, renormalised to 58.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 29.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 5.7 secs total energy = -859.63587579 Ry Harris-Foulkes estimate = -861.10001443 Ry estimated scf accuracy < 1.80606675 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-03, avg # of iterations = 3.0 total cpu time spent up to now is 9.2 secs total energy = -859.11515188 Ry Harris-Foulkes estimate = -862.34987579 Ry estimated scf accuracy < 9.69564148 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-03, avg # of iterations = 2.2 total cpu time spent up to now is 11.9 secs total energy = -860.60113361 Ry Harris-Foulkes estimate = -860.66530072 Ry estimated scf accuracy < 0.14473400 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 2.2 total cpu time spent up to now is 14.6 secs total energy = -860.63232442 Ry Harris-Foulkes estimate = -860.64188041 Ry estimated scf accuracy < 0.02079213 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-05, avg # of iterations = 2.0 total cpu time spent up to now is 17.0 secs total energy = -860.63629236 Ry Harris-Foulkes estimate = -860.63632018 Ry estimated scf accuracy < 0.00009264 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 3.0 total cpu time spent up to now is 20.1 secs total energy = -860.63632763 Ry Harris-Foulkes estimate = -860.63633246 Ry estimated scf accuracy < 0.00000903 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 2.0 total cpu time spent up to now is 22.6 secs total energy = -860.63632907 Ry Harris-Foulkes estimate = -860.63632908 Ry estimated scf accuracy < 0.00000014 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 2.1 total cpu time spent up to now is 25.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4139 PWs) bands (ev): -75.4236 -75.4236 -75.3863 -75.3863 -75.3863 -75.3863 -41.2091 -41.2091 -41.2091 -41.2091 -41.1009 -41.1009 -39.6282 -39.6282 -39.4960 -39.4960 -39.4960 -39.4960 -39.1371 -39.1371 -39.1371 -39.1371 -39.1247 -39.1247 2.3282 2.3282 8.5124 8.5124 12.9291 12.9291 12.9291 12.9291 12.9487 12.9487 12.9487 12.9487 12.9512 12.9512 12.9912 12.9912 13.2495 13.2495 13.2495 13.2495 15.3283 15.3283 15.3283 15.3283 15.5135 15.5135 15.5135 15.5135 15.5572 15.5572 16.4774 16.4774 16.5448 16.5448 16.5448 16.5448 16.7980 16.7980 20.1308 20.1308 20.2052 20.2052 20.2052 20.2052 20.3071 20.3071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1429 ( 4100 PWs) bands (ev): -75.4199 -75.4199 -75.3875 -75.3875 -75.3857 -75.3857 -41.2087 -41.2087 -41.2041 -41.2041 -41.1051 -41.1051 -39.6221 -39.6221 -39.5012 -39.5012 -39.4952 -39.4952 -39.1380 -39.1380 -39.1368 -39.1368 -39.1255 -39.1255 2.4802 2.4802 8.6149 8.6149 12.0558 12.0558 12.5067 12.5067 12.5244 12.5244 13.0001 13.0001 13.2669 13.2669 13.2806 13.2806 13.3092 13.3092 13.4063 13.4063 15.3292 15.3292 15.4041 15.4041 15.4737 15.4737 15.5400 15.5400 15.5593 15.5593 16.5159 16.5159 16.6406 16.6406 16.6715 16.6715 16.7031 16.7031 19.7696 19.7696 20.3836 20.3836 20.4289 20.4289 20.6522 20.6522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8715 0.8715 0.4127 0.4127 0.0644 0.0644 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2857 ( 4112 PWs) bands (ev): -75.4157 -75.4157 -75.3924 -75.3924 -75.3864 -75.3864 -41.2086 -41.2086 -41.1912 -41.1912 -41.1181 -41.1181 -39.6065 -39.6065 -39.5158 -39.5158 -39.4940 -39.4940 -39.1408 -39.1408 -39.1371 -39.1371 -39.1276 -39.1276 2.8690 2.8690 8.7140 8.7140 11.0411 11.0411 12.1259 12.1259 12.1418 12.1418 12.8449 12.8449 13.1211 13.1211 13.4032 13.4032 13.4356 13.4356 13.8177 13.8177 15.2410 15.2410 15.2927 15.2927 15.3631 15.3631 15.5045 15.5045 15.5520 15.5520 16.4331 16.4331 16.5209 16.5209 16.9868 16.9868 17.0192 17.0192 19.8629 19.8629 20.7007 20.7007 20.9216 20.9216 20.9559 20.9559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4286 ( 4124 PWs) bands (ev): -75.4109 -75.4109 -75.3975 -75.3975 -75.3871 -75.3871 -41.2085 -41.2085 -41.1755 -41.1755 -41.1337 -41.1337 -39.5882 -39.5882 -39.5333 -39.5333 -39.4931 -39.4931 -39.1429 -39.1429 -39.1373 -39.1373 -39.1294 -39.1294 3.2532 3.2532 8.4241 8.4241 11.1278 11.1278 11.9103 11.9103 11.9182 11.9182 11.9761 11.9761 13.2311 13.2311 13.4252 13.4252 13.4579 13.4579 14.2741 14.2741 15.0917 15.0917 15.1940 15.1940 15.2927 15.2927 15.4729 15.4729 15.5308 15.5308 16.1235 16.1235 16.5214 16.5214 17.3204 17.3204 17.3558 17.3558 20.0769 20.0769 20.6572 20.6572 21.4148 21.4148 21.4349 21.4349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1429 ( 4118 PWs) bands (ev): -75.4189 -75.4189 -75.3887 -75.3887 -75.3871 -75.3871 -41.2079 -41.2079 -41.2008 -41.2008 -41.1097 -41.1097 -39.6167 -39.6167 -39.5038 -39.5038 -39.4974 -39.4974 -39.1430 -39.1430 -39.1352 -39.1352 -39.1244 -39.1244 2.6309 2.6309 8.7268 8.7268 11.7069 11.7069 12.0828 12.0828 12.2729 12.2729 13.1343 13.1343 13.1568 13.1568 13.3175 13.3175 13.3579 13.3579 13.6004 13.6004 15.2408 15.2408 15.3491 15.3491 15.3641 15.3641 15.5990 15.5990 15.6800 15.6800 16.4019 16.4019 16.5586 16.5586 16.8431 16.8431 16.9005 16.9005 19.4730 19.4730 20.4798 20.4798 20.6216 20.6216 20.9332 20.9332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2857 ( 4124 PWs) bands (ev): -75.4150 -75.4150 -75.3929 -75.3929 -75.3874 -75.3874 -41.2072 -41.2072 -41.1896 -41.1896 -41.1217 -41.1217 -39.6018 -39.6018 -39.5167 -39.5167 -39.4972 -39.4972 -39.1490 -39.1490 -39.1356 -39.1356 -39.1222 -39.1222 3.0187 3.0187 8.8532 8.8532 10.8446 10.8446 11.7218 11.7218 11.9338 11.9338 12.8601 12.8601 13.3120 13.3120 13.3454 13.3454 13.4535 13.4535 13.9073 13.9073 15.0787 15.0787 15.1550 15.1550 15.2914 15.2914 15.6433 15.6433 15.7055 15.7055 16.3143 16.3143 16.3412 16.3412 17.0713 17.0713 17.3049 17.3049 19.3500 19.3500 20.8807 20.8807 21.0703 21.0703 21.1375 21.1375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.4286 ( 4128 PWs) bands (ev): -75.4102 -75.4102 -75.3977 -75.3977 -75.3877 -75.3877 -41.2069 -41.2069 -41.1755 -41.1755 -41.1359 -41.1359 -39.5843 -39.5843 -39.5332 -39.5332 -39.4965 -39.4965 -39.1527 -39.1527 -39.1365 -39.1365 -39.1209 -39.1209 3.4024 3.4024 8.5515 8.5515 10.9273 10.9273 11.4712 11.4712 11.7324 11.7324 12.1237 12.1237 13.4125 13.4125 13.4520 13.4520 13.4809 13.4809 14.2998 14.2998 14.9307 14.9307 15.0183 15.0183 15.2581 15.2581 15.5911 15.5911 15.7046 15.7046 16.0979 16.0979 16.2800 16.2800 17.3059 17.3059 17.6455 17.6455 19.3937 19.3937 21.0202 21.0202 21.1522 21.1522 21.6267 21.6267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2857 ( 4120 PWs) bands (ev): -75.4110 -75.4110 -75.3942 -75.3942 -75.3896 -75.3896 -41.2048 -41.2048 -41.1834 -41.1834 -41.1308 -41.1308 -39.5888 -39.5888 -39.5221 -39.5221 -39.5029 -39.5029 -39.1580 -39.1580 -39.1367 -39.1367 -39.1143 -39.1143 3.4046 3.4046 9.1312 9.1312 10.1579 10.1579 11.2524 11.2524 11.6202 11.6202 12.9123 12.9123 13.0772 13.0772 13.5181 13.5181 13.6266 13.6266 14.1125 14.1125 14.8173 14.8173 14.9457 14.9457 15.3319 15.3319 15.7980 15.7980 15.8431 15.8431 16.0745 16.0745 16.0945 16.0945 17.1171 17.1171 17.7935 17.7935 18.6517 18.6517 21.2597 21.2597 21.5037 21.5037 21.6509 21.6509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.4286 ( 4148 PWs) bands (ev): -75.4076 -75.4076 -75.3983 -75.3983 -75.3912 -75.3912 -41.2037 -41.2037 -41.1750 -41.1750 -41.1415 -41.1415 -39.5738 -39.5738 -39.5338 -39.5338 -39.5053 -39.5053 -39.1635 -39.1635 -39.1379 -39.1379 -39.1099 -39.1099 3.7883 3.7883 8.8765 8.8765 10.0502 10.0502 11.0900 11.0900 11.4283 11.4283 12.4316 12.4316 13.1687 13.1687 13.5627 13.5627 13.8605 13.8605 14.4187 14.4187 14.6069 14.6069 14.8033 14.8033 15.2966 15.2966 15.8160 15.8160 15.8698 15.8698 15.9262 15.9262 15.9721 15.9721 17.1979 17.1979 18.1590 18.1590 18.2168 18.2168 21.4834 21.4834 21.7365 21.7365 22.2078 22.2078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.4286 ( 4132 PWs) bands (ev): -75.4027 -75.4027 -75.3983 -75.3983 -75.3946 -75.3946 -41.2010 -41.2010 -41.1731 -41.1731 -41.1467 -41.1467 -39.5618 -39.5618 -39.5363 -39.5363 -39.5134 -39.5134 -39.1694 -39.1694 -39.1390 -39.1390 -39.1033 -39.1033 4.1747 4.1747 9.1663 9.1663 9.2525 9.2525 10.9145 10.9145 11.2394 11.2394 12.7578 12.7578 12.8428 12.8428 13.6555 13.6555 14.1743 14.1743 14.3771 14.3771 14.5815 14.5815 14.7427 14.7427 15.2060 15.2060 15.6237 15.6237 15.6427 15.6427 16.0330 16.0330 16.1627 16.1627 17.1509 17.1509 17.4319 17.4319 18.5436 18.5436 21.9659 21.9659 22.2906 22.2906 22.3480 22.3480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1429 ( 4118 PWs) bands (ev): -75.4168 -75.4168 -75.3890 -75.3890 -75.3890 -75.3890 -41.2078 -41.2078 -41.1971 -41.1971 -41.1136 -41.1136 -39.6115 -39.6115 -39.5058 -39.5058 -39.4997 -39.4997 -39.1492 -39.1492 -39.1312 -39.1312 -39.1236 -39.1236 2.7814 2.7814 8.8463 8.8463 11.5715 11.5715 11.6042 11.6042 12.0235 12.0235 13.1604 13.1604 13.1804 13.1804 13.3822 13.3822 13.5248 13.5248 13.5437 13.5437 15.2177 15.2177 15.3150 15.3150 15.3471 15.3471 15.6008 15.6008 15.6358 15.6358 16.1782 16.1782 16.6680 16.6680 17.0069 17.0069 17.0235 17.0235 19.3349 19.3349 20.4615 20.4615 20.4787 20.4787 21.4411 21.4411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4764 0.4764 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2857 ( 4132 PWs) bands (ev): -75.4138 -75.4138 -75.3933 -75.3933 -75.3887 -75.3887 -41.2074 -41.2074 -41.1869 -41.1869 -41.1247 -41.1247 -39.5975 -39.5975 -39.5175 -39.5175 -39.5001 -39.5001 -39.1573 -39.1573 -39.1297 -39.1297 -39.1206 -39.1206 3.1682 3.1682 8.9911 8.9911 10.7179 10.7179 11.3554 11.3554 11.7032 11.7032 12.9022 12.9022 13.3666 13.3666 13.3974 13.3974 13.5198 13.5198 13.9048 13.9048 15.0193 15.0193 15.1947 15.1947 15.2523 15.2523 15.5879 15.5879 15.7353 15.7353 15.9838 15.9838 16.5384 16.5384 17.0651 17.0651 17.4921 17.4921 19.3027 19.3027 20.2451 20.2451 20.9122 20.9122 21.9370 21.9370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.4286 ( 4134 PWs) bands (ev): -75.4093 -75.4093 -75.3977 -75.3977 -75.3890 -75.3890 -41.2073 -41.2073 -41.1743 -41.1743 -41.1377 -41.1377 -39.5810 -39.5810 -39.5330 -39.5330 -39.4994 -39.4994 -39.1622 -39.1622 -39.1299 -39.1299 -39.1182 -39.1182 3.5519 3.5519 8.6647 8.6647 10.8319 10.8319 11.1949 11.1949 11.3967 11.3967 12.2558 12.2558 13.3880 13.3880 13.5267 13.5267 13.6396 13.6396 14.3036 14.3036 14.8703 14.8703 15.0548 15.0548 15.1022 15.1022 15.6045 15.6045 15.8021 15.8021 15.8847 15.8847 16.3627 16.3627 17.1289 17.1289 17.9554 17.9554 19.4807 19.4807 19.7810 19.7810 21.2259 21.2259 22.5773 22.5773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2857 ( 4140 PWs) bands (ev): -75.4109 -75.4109 -75.3944 -75.3944 -75.3912 -75.3912 -41.2078 -41.2078 -41.1795 -41.1795 -41.1329 -41.1329 -39.5859 -39.5859 -39.5225 -39.5225 -39.5051 -39.5051 -39.1679 -39.1679 -39.1273 -39.1273 -39.1143 -39.1143 3.5541 3.5541 9.2631 9.2631 10.1159 10.1159 10.9026 10.9026 11.3909 11.3909 12.9719 12.9719 13.1425 13.1425 13.5117 13.5117 13.7833 13.7833 14.0573 14.0573 14.9092 14.9092 14.9748 14.9748 15.2404 15.2404 15.6560 15.6560 15.7383 15.7383 15.8087 15.8087 16.4509 16.4509 17.1556 17.1556 17.6843 17.6843 18.9252 18.9252 20.1525 20.1525 21.0007 21.0007 22.4467 22.4467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.4286 ( 4136 PWs) bands (ev): -75.4064 -75.4064 -75.3977 -75.3977 -75.3918 -75.3918 -41.2080 -41.2080 -41.1709 -41.1709 -41.1421 -41.1421 -39.5727 -39.5727 -39.5326 -39.5326 -39.5069 -39.5069 -39.1740 -39.1740 -39.1272 -39.1272 -39.1094 -39.1094 3.9395 3.9395 8.9436 8.9436 10.0308 10.0308 10.8794 10.8794 11.1209 11.1209 12.5518 12.5518 13.2004 13.2004 13.6327 13.6327 13.9964 13.9964 14.3730 14.3730 14.7229 14.7229 14.8230 14.8230 15.1212 15.1212 15.5142 15.5142 15.8202 15.8202 15.9462 15.9462 16.2720 16.2720 17.0933 17.0933 18.0262 18.0262 18.5411 18.5411 20.0726 20.0726 21.2908 21.2908 22.8665 22.8665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.4286 ( 4138 PWs) bands (ev): -75.4022 -75.4022 -75.3981 -75.3981 -75.3958 -75.3958 -41.2087 -41.2087 -41.1668 -41.1668 -41.1468 -41.1468 -39.5640 -39.5640 -39.5330 -39.5330 -39.5142 -39.5142 -39.1809 -39.1809 -39.1271 -39.1271 -39.1029 -39.1029 4.3298 4.3298 9.1741 9.1741 9.2313 9.2313 10.8267 10.8267 10.9289 10.9289 12.8559 12.8559 12.9531 12.9531 13.7402 13.7402 14.2813 14.2813 14.4392 14.4392 14.6139 14.6139 14.7515 14.7515 15.0259 15.0259 15.2362 15.2362 15.9947 15.9947 16.0499 16.0499 16.1433 16.1433 17.1079 17.1079 17.3607 17.3607 18.5542 18.5542 20.7276 20.7276 21.1810 21.1810 22.4852 22.4852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2857 ( 4128 PWs) bands (ev): -75.4078 -75.4078 -75.3937 -75.3937 -75.3937 -75.3937 -41.2125 -41.2125 -41.1712 -41.1712 -41.1380 -41.1380 -39.5780 -39.5780 -39.5247 -39.5247 -39.5092 -39.5092 -39.1806 -39.1806 -39.1159 -39.1159 -39.1128 -39.1128 3.9424 3.9424 9.5522 9.5522 10.0056 10.0056 10.0302 10.0302 11.1071 11.1071 12.9797 12.9797 13.4088 13.4088 13.4348 13.4348 14.0672 14.0672 14.0991 14.0991 14.9102 14.9102 14.9391 14.9391 15.1120 15.1120 15.3335 15.3335 15.7847 15.7847 15.7897 15.7897 16.5922 16.5922 17.3569 17.3569 17.3718 17.3718 19.0263 19.0263 19.8380 19.8380 19.8736 19.8736 22.8763 22.8763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.4286 ( 4142 PWs) bands (ev): -75.4042 -75.4042 -75.3976 -75.3976 -75.3945 -75.3945 -41.2156 -41.2156 -41.1637 -41.1637 -41.1443 -41.1443 -39.5699 -39.5699 -39.5299 -39.5299 -39.5113 -39.5113 -39.1880 -39.1880 -39.1145 -39.1145 -39.1072 -39.1072 4.3346 4.3346 9.0835 9.0835 9.9351 9.9351 10.0296 10.0296 10.9432 10.9432 12.8502 12.8502 13.2783 13.2783 13.7721 13.7721 14.2569 14.2569 14.3827 14.3827 14.7379 14.7379 14.8077 14.8077 14.9604 14.9604 15.1636 15.1636 15.8540 15.8540 15.9648 15.9648 16.4873 16.4873 16.9615 16.9615 17.7202 17.7202 18.8405 18.8405 19.1281 19.1281 20.2084 20.2084 22.1749 22.1749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.4286 ( 4127 PWs) bands (ev): -75.4012 -75.4012 -75.3979 -75.3979 -75.3959 -75.3959 -41.2205 -41.2205 -41.1575 -41.1575 -41.1473 -41.1473 -39.5674 -39.5674 -39.5267 -39.5267 -39.5159 -39.5159 -39.1961 -39.1961 -39.1108 -39.1108 -39.1019 -39.1019 4.7396 4.7396 9.1687 9.1687 9.1834 9.1834 9.9524 9.9524 10.9029 10.9029 13.1562 13.1562 13.3340 13.3340 13.9383 13.9383 14.4317 14.4317 14.4955 14.4955 14.6354 14.6354 14.7223 14.7223 14.8620 14.8620 14.9325 14.9325 15.9735 15.9735 16.0422 16.0422 16.3976 16.3976 16.9426 16.9426 17.1135 17.1135 18.7314 18.7314 19.4444 19.4444 19.7437 19.7437 20.9908 20.9908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.4286 ( 4158 PWs) bands (ev): -75.4004 -75.4004 -75.3986 -75.3986 -75.3986 -75.3986 -41.2282 -41.2282 -41.1520 -41.1520 -41.1484 -41.1484 -39.5698 -39.5698 -39.5220 -39.5220 -39.5180 -39.5180 -39.2051 -39.2051 -39.1014 -39.1014 -39.1011 -39.1011 5.1704 5.1704 9.1170 9.1170 9.1315 9.1315 9.2004 9.2004 10.9163 10.9163 13.6040 13.6040 13.9506 13.9506 13.9515 13.9515 14.4636 14.4636 14.5199 14.5199 14.6039 14.6039 14.6362 14.6362 14.7511 14.7511 14.7786 14.7786 15.9683 15.9683 15.9763 15.9763 16.5458 16.5458 16.6951 16.6951 16.7131 16.7131 18.9326 18.9326 18.9530 18.9530 19.0325 19.0325 19.9655 19.9655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.1105 0.1105 0.0318 0.0318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 16.6667 ev ! total energy = -860.63632909 Ry Harris-Foulkes estimate = -860.63632910 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -518.84887053 Ry hartree contribution = 293.04352410 Ry xc contribution = -94.55519425 Ry ewald contribution = -540.27568615 Ry smearing contrib. (-TS) = -0.00010227 Ry convergence has been achieved in 8 iterations Writing output data file AlCo3C.save init_run : 0.89s CPU 1.09s WALL ( 1 calls) electrons : 21.77s CPU 22.68s WALL ( 1 calls) Called by init_run: wfcinit : 0.74s CPU 0.86s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 18.80s CPU 19.47s WALL ( 8 calls) sum_band : 2.54s CPU 2.58s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.02s WALL ( 9 calls) newd : 0.42s CPU 0.43s WALL ( 9 calls) mix_rho : 0.01s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.06s WALL ( 340 calls) cegterg : 17.99s CPU 18.21s WALL ( 160 calls) Called by sum_band: sum_band:bec : 0.22s CPU 0.21s WALL ( 160 calls) addusdens : 0.10s CPU 0.11s WALL ( 8 calls) Called by *egterg: h_psi : 11.97s CPU 12.20s WALL ( 566 calls) s_psi : 0.48s CPU 0.47s WALL ( 566 calls) g_psi : 0.02s CPU 0.03s WALL ( 386 calls) cdiaghg : 4.30s CPU 4.32s WALL ( 546 calls) cegterg:over : 0.68s CPU 0.69s WALL ( 386 calls) cegterg:upda : 0.47s CPU 0.47s WALL ( 386 calls) cegterg:last : 0.19s CPU 0.19s WALL ( 160 calls) cdiaghg:chol : 0.24s CPU 0.26s WALL ( 546 calls) cdiaghg:inve : 0.16s CPU 0.15s WALL ( 546 calls) cdiaghg:para : 0.30s CPU 0.29s WALL ( 1092 calls) Called by h_psi: h_psi:vloc : 10.01s CPU 10.27s WALL ( 566 calls) h_psi:vnl : 1.93s CPU 1.90s WALL ( 566 calls) add_vuspsi : 1.02s CPU 1.01s WALL ( 566 calls) General routines calbec : 1.18s CPU 1.15s WALL ( 726 calls) fft : 0.04s CPU 0.05s WALL ( 263 calls) ffts : 0.02s CPU 0.01s WALL ( 68 calls) fftw : 11.16s CPU 11.40s WALL ( 146728 calls) interpolate : 0.02s CPU 0.03s WALL ( 68 calls) Parallel routines fft_scatter : 4.20s CPU 4.25s WALL ( 147059 calls) PWSCF : 25.09s CPU 27.63s WALL This run was terminated on: 16:41:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=