Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:23:53 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 40 11 1160 1160 181 Max 41 41 12 1165 1165 186 Sum 1457 1457 421 41851 41851 6619 bravais-lattice index = 14 lattice parameter (alat) = 7.5646 a.u. unit-cell volume = 432.8658 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 7.564573 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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) Sb 5.00 121.76000 Sb( 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: 41851 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 298, 60) NL pseudopotentials 0.31 Mb ( 149, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1162) G-vector shells 0.00 Mb ( 291) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.09 Mb ( 298, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.25 Mb ( 136, 2, 60) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 49.99785, renormalised to 50.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 25.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 5.6 secs total energy = -633.73728243 Ry Harris-Foulkes estimate = -634.56214513 Ry estimated scf accuracy < 1.06078688 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 4.0 total cpu time spent up to now is 9.4 secs total energy = -633.40880426 Ry Harris-Foulkes estimate = -635.00544649 Ry estimated scf accuracy < 4.55653703 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 3.3 total cpu time spent up to now is 12.7 secs total energy = -634.22513344 Ry Harris-Foulkes estimate = -634.29765985 Ry estimated scf accuracy < 0.21400952 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-04, avg # of iterations = 3.0 total cpu time spent up to now is 15.3 secs total energy = -634.25312102 Ry Harris-Foulkes estimate = -634.26107316 Ry estimated scf accuracy < 0.02557534 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-05, avg # of iterations = 2.9 total cpu time spent up to now is 17.8 secs total energy = -634.25748179 Ry Harris-Foulkes estimate = -634.25794768 Ry estimated scf accuracy < 0.00167491 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-06, avg # of iterations = 4.3 total cpu time spent up to now is 21.1 secs total energy = -634.25804064 Ry Harris-Foulkes estimate = -634.25816816 Ry estimated scf accuracy < 0.00032087 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.42E-07, avg # of iterations = 3.1 total cpu time spent up to now is 23.9 secs total energy = -634.25810987 Ry Harris-Foulkes estimate = -634.25812391 Ry estimated scf accuracy < 0.00003938 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-08, avg # of iterations = 4.2 total cpu time spent up to now is 26.9 secs total energy = -634.25811801 Ry Harris-Foulkes estimate = -634.25811820 Ry estimated scf accuracy < 0.00000046 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-10, avg # of iterations = 4.3 total cpu time spent up to now is 30.4 secs total energy = -634.25811832 Ry Harris-Foulkes estimate = -634.25811833 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-11, avg # of iterations = 3.8 total cpu time spent up to now is 33.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5185 PWs) bands (ev): -65.0424 -65.0424 -65.0150 -65.0150 -65.0150 -65.0150 -34.8205 -34.8205 -34.8205 -34.8205 -34.7375 -34.7375 -33.6450 -33.6450 -33.6258 -33.6258 -33.6258 -33.6258 -33.5863 -33.5863 -33.5145 -33.5145 -33.5145 -33.5145 1.9317 1.9317 9.9627 9.9627 10.8823 10.8823 10.8823 10.8823 11.3971 11.3971 11.4018 11.4018 11.4018 11.4018 11.4672 11.4672 12.0034 12.0034 12.0034 12.0034 13.2496 13.2496 13.2496 13.2496 13.2997 13.2997 14.0707 14.0707 14.0707 14.0707 14.4592 14.4592 14.7139 14.7139 14.7540 14.7540 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 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 0.1667 ( 5205 PWs) bands (ev): -65.0444 -65.0444 -65.0174 -65.0174 -65.0170 -65.0170 -34.8203 -34.8203 -34.8155 -34.8155 -34.7424 -34.7424 -33.6397 -33.6397 -33.6234 -33.6234 -33.6221 -33.6221 -33.5875 -33.5875 -33.5234 -33.5234 -33.5176 -33.5176 2.1405 2.1405 9.3871 9.3871 10.3564 10.3564 10.9095 10.9095 11.0575 11.0575 11.0787 11.0787 11.4731 11.4731 11.9764 11.9764 12.1465 12.1465 12.2197 12.2197 13.1639 13.1639 13.5494 13.5494 13.6161 13.6161 13.9564 13.9564 14.0537 14.0537 14.3117 14.3117 14.6872 14.6872 14.7538 14.7538 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 0.0927 0.0927 0.0008 0.0008 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 0.3333 ( 5210 PWs) bands (ev): -65.0435 -65.0435 -65.0219 -65.0219 -65.0150 -65.0150 -34.8198 -34.8198 -34.8025 -34.8025 -34.7551 -34.7551 -33.6340 -33.6340 -33.6123 -33.6123 -33.6077 -33.6077 -33.5916 -33.5916 -33.5470 -33.5470 -33.5240 -33.5240 2.6646 2.6646 7.7469 7.7469 10.4612 10.4612 10.6544 10.6544 10.7195 10.7195 11.5749 11.5749 11.6550 11.6550 12.3362 12.3362 12.3923 12.3923 12.5290 12.5290 12.9424 12.9424 13.5704 13.5704 13.6088 13.6088 13.6121 13.6121 13.8164 13.8164 14.1298 14.1298 14.7391 14.7391 15.3410 15.3410 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 0.0213 0.0213 0.0013 0.0013 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 5230 PWs) bands (ev): -65.0364 -65.0364 -65.0284 -65.0284 -65.0204 -65.0204 -34.8197 -34.8197 -34.7921 -34.7921 -34.7654 -34.7654 -33.6332 -33.6332 -33.6033 -33.6033 -33.5979 -33.5979 -33.5808 -33.5808 -33.5757 -33.5757 -33.5274 -33.5274 3.0235 3.0235 6.9528 6.9528 10.2983 10.2983 10.4940 10.4940 10.9650 10.9650 11.7729 11.7729 11.9343 11.9343 12.5491 12.5491 12.5729 12.5729 12.7008 12.7008 12.8059 12.8059 13.3478 13.3478 13.3863 13.3863 13.3901 13.3901 13.4822 13.4822 14.1331 14.1331 14.7308 14.7308 16.0942 16.0943 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 0.9999 0.9999 0.9999 0.9999 0.9343 0.9343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 5233 PWs) bands (ev): -65.0467 -65.0467 -65.0204 -65.0204 -65.0196 -65.0196 -34.8177 -34.8177 -34.8135 -34.8135 -34.7471 -34.7471 -33.6353 -33.6353 -33.6242 -33.6242 -33.6172 -33.6172 -33.5868 -33.5868 -33.5320 -33.5320 -33.5197 -33.5197 2.3415 2.3415 9.3246 9.3246 9.7113 9.7113 10.6489 10.6489 10.7875 10.7875 11.3239 11.3239 11.6242 11.6242 11.9989 11.9989 12.2157 12.2157 12.3945 12.3945 13.3148 13.3148 13.5473 13.5473 13.5728 13.5728 13.8424 13.8424 13.9920 13.9920 14.1310 14.1310 14.5609 14.5609 14.7574 14.7574 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 0.1063 0.1063 0.0179 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3333 ( 5237 PWs) bands (ev): -65.0445 -65.0445 -65.0248 -65.0248 -65.0182 -65.0182 -34.8164 -34.8164 -34.8025 -34.8025 -34.7592 -34.7592 -33.6305 -33.6305 -33.6188 -33.6188 -33.6058 -33.6058 -33.5839 -33.5839 -33.5519 -33.5519 -33.5264 -33.5264 2.8416 2.8416 7.9190 7.9190 9.7119 9.7119 10.4763 10.4763 10.9116 10.9116 11.6268 11.6268 11.7683 11.7683 12.1869 12.1869 12.3715 12.3715 12.6168 12.6168 13.1272 13.1272 13.3679 13.3679 13.5199 13.5199 13.6921 13.6921 13.8450 13.8450 13.9580 13.9580 14.4750 14.4750 14.9941 14.9941 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 0.4716 0.4716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 5244 PWs) bands (ev): -65.0415 -65.0415 -65.0297 -65.0297 -65.0179 -65.0179 -34.8162 -34.8162 -34.7927 -34.7927 -34.7693 -34.7693 -33.6301 -33.6301 -33.6149 -33.6149 -33.5940 -33.5940 -33.5761 -33.5761 -33.5728 -33.5728 -33.5307 -33.5307 3.1786 3.1786 7.1722 7.1722 9.7608 9.7608 10.3586 10.3586 11.0841 11.0841 11.7896 11.7896 12.0213 12.0213 12.2559 12.2559 12.5756 12.5756 12.7250 12.7250 12.8863 12.8863 13.0656 13.0656 13.4489 13.4489 13.5259 13.5259 13.6914 13.6914 13.9825 13.9825 14.4792 14.4792 15.2105 15.2105 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 0.9939 0.9939 0.3650 0.3650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 5229 PWs) bands (ev): -65.0385 -65.0385 -65.0235 -65.0235 -65.0229 -65.0229 -34.8091 -34.8091 -34.8003 -34.8003 -34.7700 -34.7700 -33.6271 -33.6271 -33.6217 -33.6217 -33.6021 -33.6021 -33.5707 -33.5707 -33.5643 -33.5643 -33.5322 -33.5322 3.2716 3.2716 8.1898 8.1898 8.5508 8.5508 10.3109 10.3109 11.1484 11.1484 11.7298 11.7298 11.9169 11.9169 12.2096 12.2096 12.2572 12.2572 12.8878 12.8878 13.0965 13.0965 13.3323 13.3323 13.4817 13.4817 13.5300 13.5300 13.5806 13.5806 13.8330 13.8330 14.1382 14.1382 14.9780 14.9780 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 0.9364 0.9364 0.2973 0.2973 0.0101 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 5234 PWs) bands (ev): -65.0362 -65.0362 -65.0288 -65.0288 -65.0213 -65.0213 -34.8067 -34.8067 -34.7937 -34.7937 -34.7795 -34.7795 -33.6295 -33.6295 -33.6184 -33.6184 -33.5964 -33.5964 -33.5748 -33.5748 -33.5629 -33.5629 -33.5367 -33.5367 3.5487 3.5487 7.7125 7.7125 8.6501 8.6501 10.2374 10.2374 11.2102 11.2102 11.8863 11.8863 11.9925 11.9925 12.0624 12.0624 12.6151 12.6151 12.6743 12.6743 13.0415 13.0415 13.0950 13.0950 13.4518 13.4518 13.5406 13.5406 13.5635 13.5635 13.7144 13.7144 14.0093 14.0093 14.9976 14.9976 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 0.9925 0.9925 0.1626 0.1626 0.0350 0.0350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 5248 PWs) bands (ev): -65.0302 -65.0302 -65.0302 -65.0302 -65.0302 -65.0302 -34.7959 -34.7959 -34.7927 -34.7927 -34.7924 -34.7924 -33.6330 -33.6330 -33.6126 -33.6126 -33.5998 -33.5998 -33.5752 -33.5752 -33.5590 -33.5590 -33.5395 -33.5395 3.7796 3.7796 7.9917 7.9917 8.1871 8.1871 10.1870 10.1870 11.0733 11.0733 11.9480 11.9480 12.0296 12.0296 12.0302 12.0302 12.6367 12.6367 12.6711 12.6711 13.1536 13.1536 13.2140 13.2140 13.2526 13.2526 13.2739 13.2739 13.5337 13.5337 13.5716 13.5716 13.7681 13.7681 15.0110 15.0110 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 0.2443 0.2443 0.0196 0.0196 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 5215 PWs) bands (ev): -65.0456 -65.0456 -65.0180 -65.0180 -65.0180 -65.0180 -34.8135 -34.8135 -34.8135 -34.8135 -34.7515 -34.7515 -33.6341 -33.6341 -33.6231 -33.6231 -33.6132 -33.6132 -33.5845 -33.5845 -33.5401 -33.5401 -33.5206 -33.5206 2.5335 2.5335 9.2130 9.2130 9.7576 9.7576 9.9192 9.9192 10.8296 10.8296 11.5782 11.5782 11.5939 11.5939 11.9795 11.9795 12.3904 12.3904 12.4326 12.4326 13.3955 13.3955 13.4382 13.4382 13.5671 13.5671 13.8416 13.8416 13.8471 13.8471 13.9422 13.9422 14.6315 14.6315 14.8174 14.8174 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 0.9999 0.9999 0.9972 0.9972 0.0269 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 5231 PWs) bands (ev): -65.0438 -65.0438 -65.0231 -65.0231 -65.0187 -65.0187 -34.8134 -34.8134 -34.8025 -34.8025 -34.7631 -34.7631 -33.6331 -33.6331 -33.6195 -33.6195 -33.6031 -33.6031 -33.5791 -33.5791 -33.5564 -33.5564 -33.5263 -33.5263 3.0057 3.0057 8.0748 8.0748 9.5471 9.5471 10.0740 10.0740 11.0436 11.0436 11.6951 11.6951 11.8002 11.8002 12.1409 12.1409 12.4004 12.4004 12.4830 12.4830 13.2410 13.2410 13.4065 13.4065 13.4446 13.4446 13.6715 13.6715 13.7573 13.7573 13.8243 13.8243 14.5121 14.5121 14.9811 14.9811 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 0.9997 0.9997 0.9956 0.9956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 5234 PWs) bands (ev): -65.0394 -65.0394 -65.0288 -65.0288 -65.0182 -65.0182 -34.8134 -34.8134 -34.7932 -34.7932 -34.7728 -34.7728 -33.6330 -33.6330 -33.6175 -33.6175 -33.5923 -33.5923 -33.5804 -33.5804 -33.5639 -33.5639 -33.5310 -33.5310 3.3175 3.3175 7.3929 7.3929 9.5385 9.5385 10.1614 10.1614 11.2020 11.2020 11.8552 11.8552 12.0554 12.0554 12.1612 12.1612 12.3990 12.3990 12.4199 12.4199 13.1863 13.1863 13.2201 13.2201 13.4391 13.4391 13.4870 13.4870 13.7349 13.7349 13.8274 13.8274 14.4282 14.4282 15.2651 15.2651 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 0.9970 0.9970 0.9092 0.9092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 5237 PWs) bands (ev): -65.0383 -65.0383 -65.0261 -65.0261 -65.0222 -65.0222 -34.8071 -34.8071 -34.8008 -34.8008 -34.7731 -34.7731 -33.6378 -33.6378 -33.6188 -33.6188 -33.5981 -33.5981 -33.5761 -33.5761 -33.5579 -33.5579 -33.5290 -33.5290 3.3968 3.3968 8.2851 8.2851 8.7620 8.7620 10.0072 10.0072 11.2554 11.2554 11.6731 11.6731 11.9616 11.9616 12.0456 12.0456 12.3438 12.3438 12.5216 12.5216 13.2914 13.2914 13.3602 13.3602 13.4210 13.4210 13.5319 13.5319 13.5750 13.5750 13.7588 13.7588 14.3435 14.3435 14.8444 14.8444 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 0.9992 0.9992 0.2695 0.2695 0.0152 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 5222 PWs) bands (ev): -65.0342 -65.0342 -65.0274 -65.0274 -65.0206 -65.0206 -34.8056 -34.8056 -34.7943 -34.7943 -34.7820 -34.7820 -33.6397 -33.6397 -33.6182 -33.6182 -33.5931 -33.5931 -33.5818 -33.5818 -33.5519 -33.5519 -33.5328 -33.5328 3.6417 3.6417 7.9411 7.9411 8.7820 8.7820 10.0822 10.0822 11.2259 11.2259 11.7616 11.7616 11.9916 11.9916 12.0484 12.0484 12.4550 12.4550 12.4969 12.4969 13.1563 13.1563 13.2802 13.2802 13.4395 13.4395 13.5188 13.5188 13.5645 13.5645 13.6973 13.6973 14.2513 14.2513 14.8988 14.8988 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 0.9970 0.9970 0.4922 0.4922 0.0324 0.0324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 5260 PWs) bands (ev): -65.0308 -65.0308 -65.0308 -65.0308 -65.0308 -65.0308 -34.7963 -34.7963 -34.7941 -34.7941 -34.7929 -34.7929 -33.6431 -33.6431 -33.6180 -33.6180 -33.5941 -33.5941 -33.5823 -33.5823 -33.5452 -33.5452 -33.5352 -33.5352 3.8369 3.8369 8.2343 8.2343 8.4359 8.4359 10.0792 10.0792 10.9394 10.9394 11.8383 11.8383 11.8529 11.8529 12.2063 12.2063 12.5517 12.5517 12.5832 12.5832 12.9535 12.9535 13.2809 13.2809 13.3922 13.3922 13.4076 13.4076 13.5294 13.5294 13.5586 13.5586 14.0500 14.0500 14.8338 14.8338 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 0.9999 0.9999 0.9997 0.9997 0.3071 0.3071 0.0492 0.0492 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 5238 PWs) bands (ev): -65.0335 -65.0335 -65.0261 -65.0261 -65.0261 -65.0261 -34.8020 -34.8020 -34.8013 -34.8013 -34.7810 -34.7810 -33.6484 -33.6484 -33.6221 -33.6221 -33.5924 -33.5924 -33.5822 -33.5822 -33.5456 -33.5456 -33.5259 -33.5259 3.6812 3.6812 8.4707 8.4707 9.2447 9.2447 9.4358 9.4358 11.4232 11.4232 11.4966 11.4966 11.5085 11.5085 12.2825 12.2825 12.4322 12.4322 12.4456 12.4456 12.9846 12.9846 13.3765 13.3765 13.4136 13.4136 13.6339 13.6339 13.6581 13.6581 13.6623 13.6623 14.5345 14.5345 14.5820 14.5820 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 0.9995 0.9995 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 5240 PWs) bands (ev): -65.0329 -65.0329 -65.0287 -65.0287 -65.0244 -65.0244 -34.8021 -34.8021 -34.7956 -34.7956 -34.7883 -34.7883 -33.6523 -33.6523 -33.6244 -33.6244 -33.5892 -33.5892 -33.5857 -33.5857 -33.5376 -33.5376 -33.5270 -33.5270 3.8465 3.8465 8.5264 8.5264 9.0255 9.0255 9.8146 9.8146 11.1167 11.1167 11.3161 11.3161 11.5661 11.5661 12.4444 12.4444 12.4796 12.4796 12.5214 12.5214 12.8454 12.8454 13.3390 13.3390 13.4187 13.4187 13.5722 13.5722 13.6323 13.6323 13.6896 13.6896 14.4633 14.4633 14.5987 14.5987 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 0.9993 0.9993 0.0187 0.0187 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 5240 PWs) bands (ev): -65.0284 -65.0284 -65.0284 -65.0284 -65.0284 -65.0284 -34.7971 -34.7971 -34.7964 -34.7964 -34.7944 -34.7944 -33.6572 -33.6572 -33.6279 -33.6279 -33.5883 -33.5883 -33.5859 -33.5859 -33.5291 -33.5291 -33.5268 -33.5268 3.9601 3.9601 8.8887 8.8887 9.1250 9.1250 9.8429 9.8429 10.7393 10.7393 11.2489 11.2489 11.2850 11.2850 12.5394 12.5394 12.5694 12.5694 12.6808 12.6808 12.8090 12.8090 13.3829 13.3829 13.3979 13.3979 13.4787 13.4787 13.5441 13.5441 13.5492 13.5492 14.3860 14.3860 14.5647 14.5647 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 0.9999 0.9999 0.9483 0.9483 0.1310 0.1310 0.0936 0.0936 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 5232 PWs) bands (ev): -65.0274 -65.0274 -65.0274 -65.0274 -65.0274 -65.0274 -34.7975 -34.7975 -34.7975 -34.7975 -34.7952 -34.7952 -33.6629 -33.6629 -33.6324 -33.6324 -33.5865 -33.5865 -33.5865 -33.5865 -33.5228 -33.5228 -33.5228 -33.5228 4.0270 4.0270 9.4009 9.4009 9.8083 9.8083 9.8083 9.8083 10.6538 10.6538 10.6561 10.6561 10.6561 10.6561 12.5584 12.5584 12.5584 12.5584 12.6134 12.6134 13.2656 13.2656 13.2656 13.2656 13.2787 13.2787 13.4855 13.4855 13.5242 13.5242 13.5242 13.5242 14.2722 14.2722 14.5144 14.5144 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 0.9177 0.9177 0.3935 0.3935 0.3935 0.3935 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.5183 ev ! total energy = -634.25811832 Ry Harris-Foulkes estimate = -634.25811833 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -345.90867596 Ry hartree contribution = 192.97145855 Ry xc contribution = -80.15422489 Ry ewald contribution = -401.16566245 Ry smearing contrib. (-TS) = -0.00101357 Ry convergence has been achieved in 10 iterations Writing output data file Mn3Sb.save init_run : 0.94s CPU 1.00s WALL ( 1 calls) electrons : 30.58s CPU 31.08s WALL ( 1 calls) Called by init_run: wfcinit : 0.82s CPU 0.84s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 26.62s CPU 27.06s WALL ( 10 calls) sum_band : 3.42s CPU 3.46s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 0.52s CPU 0.53s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 420 calls) cegterg : 25.49s CPU 25.80s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.25s CPU 0.22s WALL ( 200 calls) addusdens : 0.13s CPU 0.14s WALL ( 10 calls) Called by *egterg: h_psi : 16.61s CPU 16.88s WALL ( 943 calls) s_psi : 0.51s CPU 0.51s WALL ( 943 calls) g_psi : 0.05s CPU 0.04s WALL ( 723 calls) cdiaghg : 6.48s CPU 6.50s WALL ( 923 calls) cegterg:over : 0.85s CPU 0.83s WALL ( 723 calls) cegterg:upda : 0.77s CPU 0.77s WALL ( 723 calls) cegterg:last : 0.19s CPU 0.24s WALL ( 200 calls) cdiaghg:chol : 0.37s CPU 0.38s WALL ( 923 calls) cdiaghg:inve : 0.22s CPU 0.23s WALL ( 923 calls) cdiaghg:para : 0.36s CPU 0.40s WALL ( 1846 calls) Called by h_psi: h_psi:vloc : 14.56s CPU 14.82s WALL ( 943 calls) h_psi:vnl : 1.99s CPU 2.01s WALL ( 943 calls) add_vuspsi : 1.00s CPU 1.07s WALL ( 943 calls) General routines calbec : 1.23s CPU 1.21s WALL ( 1143 calls) fft : 0.04s CPU 0.05s WALL ( 205 calls) fftw : 16.34s CPU 16.61s WALL ( 158908 calls) Parallel routines fft_scatter : 5.36s CPU 5.50s WALL ( 159113 calls) PWSCF : 33.79s CPU 35.42s WALL This run was terminated on: 20:24:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=