Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:33: 9 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 34 26 8 924 600 101 Max 35 27 10 931 615 104 Sum 1245 949 293 33371 21879 3695 bravais-lattice index = 14 lattice parameter (alat) = 6.0887 a.u. unit-cell volume = 225.7216 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 424.0000 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)= 6.088697 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Mn 15.00 54.93800 Mn( 1.00) Au 11.00 196.96660 Au( 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0117188 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0117188 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0117188 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0058594 k( 6) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0234375 k( 7) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 8) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0468750 k( 9) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 11) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0468750 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0234375 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 16) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 0.3750000), wk = 0.0468750 k( 19) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0937500 k( 22) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0117188 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 27) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0468750 k( 28) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.3750000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0468750 k( 31) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0117188 k( 32) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0156250 k( 33) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0234375 k( 34) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0117188 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 33371 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 21879 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 156, 34) NL pseudopotentials 0.08 Mb ( 78, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 926) G-vector shells 0.00 Mb ( 237) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 156, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.07 Mb ( 68, 2, 34) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 25.99937, renormalised to 26.00000 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 1.8 secs per-process dynamical memory: 19.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 3.5 secs total energy = -289.63849691 Ry Harris-Foulkes estimate = -289.97388295 Ry estimated scf accuracy < 0.44819734 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 2.8 total cpu time spent up to now is 5.1 secs total energy = -289.77360398 Ry Harris-Foulkes estimate = -289.92541673 Ry estimated scf accuracy < 0.28463317 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 2.1 total cpu time spent up to now is 6.5 secs total energy = -289.82712946 Ry Harris-Foulkes estimate = -289.83058047 Ry estimated scf accuracy < 0.00528087 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-05, avg # of iterations = 4.0 total cpu time spent up to now is 8.6 secs total energy = -289.82672767 Ry Harris-Foulkes estimate = -289.83774249 Ry estimated scf accuracy < 0.05731451 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-05, avg # of iterations = 2.1 total cpu time spent up to now is 9.8 secs total energy = -289.83166279 Ry Harris-Foulkes estimate = -289.83186774 Ry estimated scf accuracy < 0.00049966 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-06, avg # of iterations = 3.0 total cpu time spent up to now is 11.4 secs total energy = -289.83177870 Ry Harris-Foulkes estimate = -289.83178487 Ry estimated scf accuracy < 0.00002332 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-08, avg # of iterations = 2.3 total cpu time spent up to now is 12.6 secs total energy = -289.83177767 Ry Harris-Foulkes estimate = -289.83178227 Ry estimated scf accuracy < 0.00001652 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-08, avg # of iterations = 1.4 total cpu time spent up to now is 13.7 secs total energy = -289.83177918 Ry Harris-Foulkes estimate = -289.83177933 Ry estimated scf accuracy < 0.00000040 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 4.0 total cpu time spent up to now is 15.6 secs total energy = -289.83177965 Ry Harris-Foulkes estimate = -289.83177966 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 1.1 total cpu time spent up to now is 16.6 secs total energy = -289.83177964 Ry Harris-Foulkes estimate = -289.83177965 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.97E-11, avg # of iterations = 1.0 total cpu time spent up to now is 17.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -64.4820 -64.4820 -34.2193 -34.2193 -33.0122 -33.0122 -33.0122 -33.0122 5.8229 5.8229 8.3643 8.3643 8.3643 8.3643 10.3516 10.3516 10.3516 10.3516 11.0599 11.0599 13.7071 13.7071 13.7071 13.7071 14.5508 14.5508 14.5508 14.5508 14.7426 14.7426 20.2549 20.2549 21.6388 21.6388 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 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 0.1250 ( 2741 PWs) bands (ev): -64.4755 -64.4755 -34.2202 -34.2202 -33.0146 -33.0146 -33.0118 -33.0118 6.0875 6.0875 8.4270 8.4270 8.4844 8.4844 10.3159 10.3159 10.3740 10.3740 11.0447 11.0447 13.6130 13.6130 13.7616 13.7616 14.3588 14.3588 14.4406 14.4406 14.6194 14.6194 19.5079 19.5079 21.4403 21.4403 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 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 0.2500 ( 2737 PWs) bands (ev): -64.4748 -64.4748 -34.2227 -34.2227 -33.0208 -33.0208 -33.0112 -33.0112 6.8105 6.8105 8.5834 8.5834 8.8037 8.8037 10.2508 10.2508 10.4042 10.4042 11.0413 11.0413 13.3568 13.3568 13.7758 13.7758 13.9424 13.9424 14.0430 14.0430 14.3991 14.3991 17.1704 17.1704 22.7840 22.7840 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 0.9981 0.9981 0.2484 0.2484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3750 ( 2742 PWs) bands (ev): -64.4751 -64.4751 -34.2252 -34.2252 -33.0271 -33.0271 -33.0108 -33.0108 7.6769 7.6769 8.7455 8.7455 9.2851 9.2851 10.2661 10.2661 10.4078 10.4078 11.1060 11.1060 13.0359 13.0359 13.3365 13.3365 13.6012 13.6012 13.6956 13.6956 14.2111 14.2111 15.4347 15.4347 24.7142 24.7142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2730 PWs) bands (ev): -64.4728 -64.4728 -34.2263 -34.2263 -33.0297 -33.0297 -33.0104 -33.0104 8.0488 8.0488 8.8139 8.8139 9.6746 9.6746 10.3908 10.3908 10.4063 10.4063 11.1547 11.1547 12.6067 12.6067 12.9001 12.9001 13.4649 13.4649 13.5799 13.5799 14.1480 14.1480 15.0425 15.0425 26.1760 26.1760 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1250 ( 2743 PWs) bands (ev): -64.4759 -64.4759 -34.2212 -34.2212 -33.0158 -33.0158 -33.0130 -33.0130 6.3455 6.3455 8.5019 8.5019 8.5789 8.5789 10.2986 10.2986 10.3408 10.3408 11.0186 11.0186 13.6127 13.6127 13.7468 13.7468 14.1088 14.1088 14.2400 14.2400 14.6543 14.6543 19.7678 19.7678 20.4688 20.4688 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 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.2500 ( 2733 PWs) bands (ev): -64.4740 -64.4740 -34.2236 -34.2236 -33.0214 -33.0214 -33.0128 -33.0128 7.0424 7.0424 8.6378 8.6378 8.8715 8.8715 10.2103 10.2103 10.3503 10.3503 10.9732 10.9732 13.4286 13.4286 13.6890 13.6890 13.8521 13.8521 13.9258 13.9258 14.5731 14.5731 17.6008 17.6008 21.3889 21.3889 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.3750 ( 2726 PWs) bands (ev): -64.4720 -64.4720 -34.2261 -34.2261 -33.0275 -33.0275 -33.0123 -33.0123 7.8530 7.8530 8.7688 8.7688 9.2228 9.2228 10.1364 10.1364 10.5688 10.5688 10.9644 10.9644 13.1401 13.1401 13.2594 13.2594 13.7532 13.7532 13.8403 13.8403 14.3748 14.3748 15.6396 15.6396 22.9618 22.9618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.5000 ( 2736 PWs) bands (ev): -64.4735 -64.4735 -34.2271 -34.2271 -33.0300 -33.0300 -33.0121 -33.0121 8.1956 8.1956 8.8256 8.8256 9.3915 9.3915 10.1097 10.1097 10.8422 10.8422 11.1913 11.1913 12.5017 12.5017 13.1008 13.1008 13.6764 13.6764 13.7810 13.7810 14.2504 14.2504 15.0645 15.0645 24.1918 24.1918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 2712 PWs) bands (ev): -64.4697 -64.4697 -34.2258 -34.2258 -33.0244 -33.0244 -33.0148 -33.0148 7.6111 7.6111 8.6832 8.6832 9.1432 9.1432 10.0743 10.0743 10.3908 10.3908 10.8138 10.8138 13.4679 13.4679 13.5890 13.5890 13.8122 13.8122 13.9024 13.9024 14.7099 14.7099 18.0468 18.0468 19.3305 19.3305 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.3750 ( 2723 PWs) bands (ev): -64.4708 -64.4708 -34.2282 -34.2282 -33.0294 -33.0294 -33.0152 -33.0152 8.1336 8.1336 8.6299 8.6299 9.4778 9.4778 9.9939 9.9939 10.5822 10.5822 11.0219 11.0219 13.1780 13.1780 13.5319 13.5319 13.9305 13.9305 14.0786 14.0786 14.6283 14.6283 16.0970 16.0970 20.2905 20.2905 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 0.9992 0.9992 0.0236 0.0236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 2720 PWs) bands (ev): -64.4700 -64.4700 -34.2291 -34.2291 -33.0317 -33.0317 -33.0150 -33.0150 8.3428 8.3428 8.5557 8.5557 9.5537 9.5537 10.0001 10.0001 10.5543 10.5543 12.0965 12.0965 12.4026 12.4026 13.5184 13.5184 14.0193 14.0193 14.2463 14.2463 14.4982 14.4982 15.0999 15.0999 21.3077 21.3077 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 0.6538 0.6538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.3750 ( 2714 PWs) bands (ev): -64.4687 -64.4687 -34.2303 -34.2303 -33.0328 -33.0328 -33.0165 -33.0165 8.2117 8.2117 8.4147 8.4147 9.6511 9.6511 10.0078 10.0078 10.8811 10.8811 11.5252 11.5252 13.4139 13.4139 13.7730 13.7730 13.9437 13.9437 14.4075 14.4075 14.7585 14.7585 15.9173 15.9173 18.8213 18.8213 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 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.5000 ( 2716 PWs) bands (ev): -64.4687 -64.4687 -34.2312 -34.2312 -33.0346 -33.0346 -33.0168 -33.0168 8.1844 8.1844 8.3579 8.3579 9.6122 9.6122 9.9626 9.9626 11.0998 11.0998 12.3499 12.3499 13.2391 13.2391 13.8620 13.8620 14.2024 14.2024 14.6081 14.6081 14.7213 14.7213 15.0016 15.0016 18.9387 18.9387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2704 PWs) bands (ev): -64.4666 -64.4666 -34.2320 -34.2320 -33.0361 -33.0361 -33.0170 -33.0170 8.0550 8.0550 8.3389 8.3389 9.5604 9.5604 9.8845 9.8845 11.6299 11.6299 12.5678 12.5678 13.7183 13.7183 13.9948 13.9948 14.4308 14.4308 14.6078 14.6078 14.7520 14.7520 14.8334 14.8334 17.9260 17.9260 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 0.9198 0.9198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1250 ( 2725 PWs) bands (ev): -64.4726 -64.4726 -34.2221 -34.2221 -33.0156 -33.0156 -33.0152 -33.0152 6.6004 6.6004 8.5869 8.5869 8.6493 8.6493 10.2769 10.2769 10.2970 10.2970 10.9654 10.9654 13.6534 13.6534 13.7084 13.7084 13.8692 13.8692 14.4200 14.4200 14.4786 14.4786 20.0137 20.0137 20.8115 20.8116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.2500 ( 2743 PWs) bands (ev): -64.4755 -64.4755 -34.2246 -34.2246 -33.0217 -33.0217 -33.0149 -33.0149 7.2800 7.2800 8.7032 8.7032 8.9121 8.9121 10.1580 10.1580 10.3170 10.3170 10.8534 10.8534 13.4997 13.4997 13.6811 13.6811 13.8230 13.8230 13.9978 13.9978 14.4598 14.4598 18.0145 18.0145 21.3733 21.3733 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 0.9018 0.9018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.3750 ( 2729 PWs) bands (ev): -64.4723 -64.4723 -34.2270 -34.2270 -33.0277 -33.0277 -33.0141 -33.0141 8.0481 8.0481 8.7981 8.7981 9.1745 9.1745 10.0563 10.0563 10.5771 10.5771 10.8847 10.8847 13.2419 13.2419 13.3755 13.3755 13.6516 13.6516 14.0318 14.0318 14.4068 14.4068 15.9439 15.9439 22.7121 22.7121 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 0.4296 0.4296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.5000 ( 2738 PWs) bands (ev): -64.4737 -64.4737 -34.2280 -34.2280 -33.0303 -33.0303 -33.0139 -33.0139 8.3679 8.3679 8.8333 8.8333 9.2584 9.2584 10.0116 10.0116 10.6847 10.6847 11.4898 11.4898 12.4667 12.4667 13.2643 13.2643 13.5198 13.5198 14.2585 14.2585 14.3482 14.3482 15.1368 15.1368 23.7693 23.7693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.2500 ( 2720 PWs) bands (ev): -64.4707 -64.4707 -34.2268 -34.2268 -33.0242 -33.0242 -33.0174 -33.0174 7.8554 7.8554 8.7556 8.7556 9.1235 9.1235 10.0490 10.0490 10.3533 10.3533 10.6419 10.6419 13.5669 13.5669 13.7331 13.7331 13.8263 13.8263 14.0112 14.0112 14.4715 14.4715 18.5767 18.5767 19.4482 19.4482 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 0.7738 0.7738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.3750 ( 2719 PWs) bands (ev): -64.4698 -64.4698 -34.2291 -34.2291 -33.0292 -33.0292 -33.0175 -33.0175 8.3329 8.3329 8.7080 8.7080 9.4004 9.4004 9.9762 9.9762 10.4454 10.4454 11.0085 11.0085 13.2779 13.2779 13.6126 13.6126 13.7919 13.7919 14.3854 14.3854 14.4915 14.4915 16.5874 16.5874 20.4124 20.4124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.5000 ( 2734 PWs) bands (ev): -64.4721 -64.4721 -34.2301 -34.2301 -33.0316 -33.0316 -33.0174 -33.0174 8.4779 8.4779 8.6644 8.6644 9.4724 9.4724 9.9531 9.9531 10.4398 10.4398 12.1489 12.1489 12.3981 12.3981 13.5959 13.5959 13.6539 13.6539 14.4793 14.4793 14.9093 14.9093 15.3882 15.3882 21.3964 21.3964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.3750 ( 2723 PWs) bands (ev): -64.4698 -64.4698 -34.2313 -34.2313 -33.0326 -33.0326 -33.0191 -33.0191 8.3195 8.3195 8.5755 8.5755 9.6089 9.6089 9.9219 9.9219 10.8693 10.8693 11.4424 11.4424 13.3077 13.3077 13.6694 13.6694 13.9395 13.9395 14.5409 14.5409 14.8672 14.8672 16.6756 16.6756 18.8404 18.8404 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 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.5000 ( 2716 PWs) bands (ev): -64.4682 -64.4682 -34.2322 -34.2322 -33.0343 -33.0343 -33.0193 -33.0193 8.2525 8.2525 8.5508 8.5508 9.5941 9.5941 9.8698 9.8698 11.0799 11.0799 12.3369 12.3369 12.9763 12.9763 13.6209 13.6209 13.9697 13.9697 14.5813 14.5813 15.4419 15.4419 15.7547 15.7547 19.0140 19.0140 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 0.9864 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000-0.5000 ( 2724 PWs) bands (ev): -64.4696 -64.4696 -34.2331 -34.2331 -33.0359 -33.0359 -33.0198 -33.0198 8.1367 8.1367 8.5207 8.5207 9.5640 9.5640 9.7915 9.7915 11.6385 11.6385 12.5760 12.5760 13.1665 13.1665 13.5676 13.5676 14.0575 14.0575 14.6302 14.6302 15.6302 15.6302 16.0258 16.0258 17.8745 17.8745 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 0.1021 0.1021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 2722 PWs) bands (ev): -64.4703 -64.4703 -34.2291 -34.2291 -33.0236 -33.0236 -33.0232 -33.0232 8.3759 8.3759 8.8451 8.8451 9.2080 9.2080 10.0512 10.0512 10.3569 10.3569 10.3698 10.3698 13.6554 13.6554 13.6766 13.6766 14.1220 14.1220 14.1229 14.1229 14.3943 14.3943 19.5331 19.5331 19.9610 19.9610 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 0.0010 0.0010 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.3750 ( 2730 PWs) bands (ev): -64.4710 -64.4710 -34.2314 -34.2314 -33.0293 -33.0293 -33.0226 -33.0226 8.5408 8.5408 8.8325 8.8325 9.5601 9.5601 9.9454 9.9454 10.2989 10.2989 11.0282 11.0282 13.3375 13.3375 13.5061 13.5061 13.9722 13.9722 14.3845 14.3845 14.9951 14.9951 17.5050 17.5050 20.5355 20.5355 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 0.9836 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 2716 PWs) bands (ev): -64.4681 -64.4681 -34.2323 -34.2323 -33.0317 -33.0317 -33.0222 -33.0222 8.5099 8.5099 8.8311 8.8311 9.6759 9.6759 9.8862 9.8862 10.3127 10.3127 12.2662 12.2662 12.4106 12.4106 13.4174 13.4174 13.9420 13.9420 14.5016 14.5016 15.7388 15.7388 16.1219 16.1219 21.2816 21.2816 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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.3750 ( 2732 PWs) bands (ev): -64.4705 -64.4705 -34.2337 -34.2337 -33.0319 -33.0319 -33.0252 -33.0252 8.4712 8.4712 8.7592 8.7592 9.6945 9.6945 9.9732 9.9732 10.8789 10.8789 11.2906 11.2906 13.1821 13.1821 13.3308 13.3308 14.1724 14.1724 14.4591 14.4591 15.7296 15.7296 18.0991 18.0991 18.9855 18.9855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.5000 ( 2724 PWs) bands (ev): -64.4686 -64.4686 -34.2346 -34.2346 -33.0338 -33.0338 -33.0254 -33.0254 8.3991 8.3991 8.7315 8.7315 9.6478 9.6478 9.9831 9.9831 11.0360 11.0360 12.2708 12.2708 12.6196 12.6196 13.2298 13.2298 14.2079 14.2079 14.5672 14.5672 16.5080 16.5080 16.9597 16.9597 19.3829 19.3829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 2720 PWs) bands (ev): -64.4677 -64.4677 -34.2355 -34.2355 -33.0353 -33.0353 -33.0259 -33.0259 8.3239 8.3239 8.6926 8.6926 9.5918 9.5918 9.9648 9.9648 11.6653 11.6653 12.4756 12.4756 12.7231 12.7231 12.8941 12.8941 14.2726 14.2726 14.6329 14.6329 17.1733 17.1733 17.6946 17.6946 17.7791 17.7791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.3750 ( 2713 PWs) bands (ev): -64.4661 -64.4661 -34.2360 -34.2360 -33.0312 -33.0312 -33.0311 -33.0311 8.5249 8.5249 8.6556 8.6556 9.5387 9.5387 10.8152 10.8152 11.0009 11.0009 11.3359 11.3359 12.9442 12.9442 13.1104 13.1104 14.4632 14.4632 14.4746 14.4746 16.6068 16.6068 19.1573 19.1573 19.7787 19.7787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.5000 ( 2734 PWs) bands (ev): -64.4694 -64.4694 -34.2371 -34.2371 -33.0337 -33.0337 -33.0309 -33.0309 8.4879 8.4879 8.6246 8.6246 9.4893 9.4893 10.8988 10.8988 11.0737 11.0737 12.1869 12.1869 12.4553 12.4553 12.9498 12.9498 14.4560 14.4560 14.5846 14.5846 17.2857 17.2857 18.2629 18.2629 19.9460 19.9460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000-0.5000 ( 2724 PWs) bands (ev): -64.4671 -64.4671 -34.2380 -34.2380 -33.0347 -33.0347 -33.0320 -33.0320 8.4753 8.4753 8.5856 8.5856 9.4440 9.4440 10.9491 10.9491 11.6986 11.6986 12.1785 12.1785 12.5092 12.5092 12.5915 12.5915 14.5300 14.5300 14.6482 14.6482 17.7361 17.7361 18.8983 18.8983 19.5573 19.5573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2800 PWs) bands (ev): -64.4797 -64.4797 -34.2393 -34.2393 -33.0349 -33.0349 -33.0349 -33.0349 8.5168 8.5168 8.5168 8.5168 9.4092 9.4092 11.7144 11.7144 11.7144 11.7144 11.9573 11.9573 12.3569 12.3569 12.3569 12.3569 14.6066 14.6066 14.6066 14.6066 17.7758 17.7758 19.8920 19.8920 21.1905 21.1905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.0279 ev ! total energy = -289.83177964 Ry Harris-Foulkes estimate = -289.83177964 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -97.98195622 Ry hartree contribution = 67.09985597 Ry xc contribution = -54.25150449 Ry ewald contribution = -204.69794606 Ry smearing contrib. (-TS) = -0.00022884 Ry convergence has been achieved in 11 iterations Writing output data file MnAu.save init_run : 0.50s CPU 0.55s WALL ( 1 calls) electrons : 15.38s CPU 15.92s WALL ( 1 calls) Called by init_run: wfcinit : 0.40s CPU 0.42s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.97s CPU 13.44s WALL ( 11 calls) sum_band : 2.04s CPU 2.08s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.02s CPU 0.03s WALL ( 12 calls) newd : 0.34s CPU 0.34s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 805 calls) cegterg : 12.45s CPU 12.71s WALL ( 385 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.39s WALL ( 385 calls) addusdens : 0.13s CPU 0.13s WALL ( 11 calls) Called by *egterg: h_psi : 7.27s CPU 7.63s WALL ( 1374 calls) s_psi : 0.18s CPU 0.22s WALL ( 1374 calls) g_psi : 0.00s CPU 0.02s WALL ( 954 calls) cdiaghg : 4.31s CPU 4.11s WALL ( 1339 calls) cegterg:over : 0.35s CPU 0.37s WALL ( 954 calls) cegterg:upda : 0.23s CPU 0.26s WALL ( 954 calls) cegterg:last : 0.14s CPU 0.12s WALL ( 385 calls) cdiaghg:chol : 0.16s CPU 0.22s WALL ( 1339 calls) cdiaghg:inve : 0.07s CPU 0.09s WALL ( 1339 calls) cdiaghg:para : 0.27s CPU 0.27s WALL ( 2678 calls) Called by h_psi: h_psi:vloc : 6.37s CPU 6.77s WALL ( 1374 calls) h_psi:vnl : 0.89s CPU 0.85s WALL ( 1374 calls) add_vuspsi : 0.51s CPU 0.45s WALL ( 1374 calls) General routines calbec : 0.51s CPU 0.53s WALL ( 1759 calls) fft : 0.04s CPU 0.06s WALL ( 356 calls) ffts : 0.01s CPU 0.01s WALL ( 92 calls) fftw : 7.21s CPU 7.58s WALL ( 165328 calls) interpolate : 0.03s CPU 0.02s WALL ( 92 calls) Parallel routines fft_scatter : 3.69s CPU 4.05s WALL ( 165776 calls) PWSCF : 17.82s CPU 19.48s WALL This run was terminated on: 13:33:29 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=