Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 4:33 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 62 48 13 2228 1502 229 Max 63 49 14 2233 1520 236 Sum 2241 1741 497 80269 54435 8385 bravais-lattice index = 14 lattice parameter (alat) = 10.8905 a.u. unit-cell volume = 1291.6426 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 10.890491 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Ge 4.00 72.64000 Ge( 1.00) Fe 8.00 55.84500 Fe( 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 80269 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 54435 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.85 Mb ( 396, 140) NL pseudopotentials 1.46 Mb ( 198, 484) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2230) G-vector shells 0.00 Mb ( 462) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.38 Mb ( 396, 560) Each subspace H/S matrix 0.30 Mb ( 140, 140) Each matrix 2.07 Mb ( 484, 2, 140) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 115.99093, renormalised to 116.00000 Starting wfc are 258 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 45.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 9.6 secs total energy = -830.23035185 Ry Harris-Foulkes estimate = -831.21539341 Ry estimated scf accuracy < 1.26108776 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 5.6 total cpu time spent up to now is 20.4 secs total energy = -828.97846547 Ry Harris-Foulkes estimate = -836.63514214 Ry estimated scf accuracy < 51.47648700 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 5.2 total cpu time spent up to now is 30.1 secs total energy = -829.68515688 Ry Harris-Foulkes estimate = -831.82897638 Ry estimated scf accuracy < 28.39217503 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 4.3 total cpu time spent up to now is 38.6 secs total energy = -830.52849143 Ry Harris-Foulkes estimate = -831.48875861 Ry estimated scf accuracy < 12.34744403 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 5.0 total cpu time spent up to now is 45.1 secs total energy = -830.94601242 Ry Harris-Foulkes estimate = -831.44122210 Ry estimated scf accuracy < 15.58217204 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 1.8 total cpu time spent up to now is 49.5 secs total energy = -831.01642288 Ry Harris-Foulkes estimate = -831.27673748 Ry estimated scf accuracy < 10.33938968 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 53.7 secs total energy = -830.90824551 Ry Harris-Foulkes estimate = -831.07615496 Ry estimated scf accuracy < 4.87438334 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 2.5 total cpu time spent up to now is 58.4 secs total energy = -831.02054337 Ry Harris-Foulkes estimate = -831.04965318 Ry estimated scf accuracy < 0.85112655 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-04, avg # of iterations = 1.4 total cpu time spent up to now is 62.7 secs total energy = -831.02824647 Ry Harris-Foulkes estimate = -831.03549461 Ry estimated scf accuracy < 0.13242568 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 4.4 total cpu time spent up to now is 68.1 secs total energy = -831.04014591 Ry Harris-Foulkes estimate = -831.04297450 Ry estimated scf accuracy < 0.29673823 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 1.0 total cpu time spent up to now is 72.2 secs total energy = -831.03921866 Ry Harris-Foulkes estimate = -831.04214209 Ry estimated scf accuracy < 0.10523465 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-05, avg # of iterations = 1.1 total cpu time spent up to now is 76.4 secs total energy = -831.04180736 Ry Harris-Foulkes estimate = -831.04226369 Ry estimated scf accuracy < 0.03776476 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-05, avg # of iterations = 5.1 total cpu time spent up to now is 82.1 secs total energy = -831.04367568 Ry Harris-Foulkes estimate = -831.04382680 Ry estimated scf accuracy < 0.00939335 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-06, avg # of iterations = 6.0 total cpu time spent up to now is 88.5 secs total energy = -831.04465616 Ry Harris-Foulkes estimate = -831.04475715 Ry estimated scf accuracy < 0.00392545 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-06, avg # of iterations = 2.6 total cpu time spent up to now is 93.3 secs total energy = -831.04475031 Ry Harris-Foulkes estimate = -831.04476465 Ry estimated scf accuracy < 0.00051971 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-07, avg # of iterations = 5.5 total cpu time spent up to now is 99.8 secs total energy = -831.04478824 Ry Harris-Foulkes estimate = -831.04479633 Ry estimated scf accuracy < 0.00043513 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-07, avg # of iterations = 1.0 total cpu time spent up to now is 103.9 secs total energy = -831.04478386 Ry Harris-Foulkes estimate = -831.04479332 Ry estimated scf accuracy < 0.00015430 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 2.7 total cpu time spent up to now is 108.6 secs total energy = -831.04479225 Ry Harris-Foulkes estimate = -831.04479289 Ry estimated scf accuracy < 0.00001086 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-09, avg # of iterations = 6.5 total cpu time spent up to now is 117.6 secs total energy = -831.04479736 Ry Harris-Foulkes estimate = -831.04479806 Ry estimated scf accuracy < 0.00001395 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-09, avg # of iterations = 1.0 total cpu time spent up to now is 121.8 secs total energy = -831.04479736 Ry Harris-Foulkes estimate = -831.04479751 Ry estimated scf accuracy < 0.00000407 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-09, avg # of iterations = 1.0 total cpu time spent up to now is 125.9 secs total energy = -831.04479730 Ry Harris-Foulkes estimate = -831.04479741 Ry estimated scf accuracy < 0.00000174 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 2.1 total cpu time spent up to now is 130.7 secs total energy = -831.04479737 Ry Harris-Foulkes estimate = -831.04479738 Ry estimated scf accuracy < 0.00000022 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 4.4 total cpu time spent up to now is 138.8 secs total energy = -831.04479748 Ry Harris-Foulkes estimate = -831.04479749 Ry estimated scf accuracy < 0.00000044 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 1.0 total cpu time spent up to now is 143.0 secs total energy = -831.04479749 Ry Harris-Foulkes estimate = -831.04479748 Ry estimated scf accuracy < 0.00000024 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 1.0 total cpu time spent up to now is 147.1 secs total energy = -831.04479754 Ry Harris-Foulkes estimate = -831.04479750 Ry estimated scf accuracy < 0.00000046 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 2.0 total cpu time spent up to now is 151.6 secs total energy = -831.04479755 Ry Harris-Foulkes estimate = -831.04479755 Ry estimated scf accuracy < 0.00000095 Ry iteration # 27 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 1.0 total cpu time spent up to now is 155.8 secs total energy = -831.04479746 Ry Harris-Foulkes estimate = -831.04479756 Ry estimated scf accuracy < 0.00000121 Ry iteration # 28 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 1.8 total cpu time spent up to now is 160.2 secs total energy = -831.04479746 Ry Harris-Foulkes estimate = -831.04479748 Ry estimated scf accuracy < 0.00000026 Ry iteration # 29 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-10, avg # of iterations = 1.0 total cpu time spent up to now is 164.4 secs total energy = -831.04479745 Ry Harris-Foulkes estimate = -831.04479746 Ry estimated scf accuracy < 0.00000014 Ry iteration # 30 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 1.4 total cpu time spent up to now is 168.6 secs total energy = -831.04479745 Ry Harris-Foulkes estimate = -831.04479745 Ry estimated scf accuracy < 0.00000006 Ry iteration # 31 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-11, avg # of iterations = 2.0 total cpu time spent up to now is 173.1 secs total energy = -831.04479744 Ry Harris-Foulkes estimate = -831.04479746 Ry estimated scf accuracy < 0.00000005 Ry iteration # 32 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-11, avg # of iterations = 4.0 total cpu time spent up to now is 179.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6859 PWs) bands (ev): 1.2848 1.2848 3.3081 3.3081 3.3081 3.3081 6.7630 6.7630 6.7630 6.7630 6.7780 6.7780 7.6371 7.6371 8.7072 8.7072 8.7072 8.7072 8.8834 8.8834 8.8834 8.8834 8.8845 8.8845 8.9713 8.9713 8.9778 8.9778 9.0226 9.0226 9.0226 9.0226 9.2952 9.2952 9.2952 9.2952 9.8565 9.8565 9.8565 9.8565 9.9068 9.9068 10.3343 10.3343 10.3343 10.3343 10.3479 10.3479 10.5166 10.5166 10.5167 10.5167 10.5167 10.5167 10.6668 10.6668 10.6668 10.6668 10.6672 10.6672 10.6672 10.6672 10.6715 10.6715 10.6992 10.6992 11.3351 11.3351 11.3364 11.3364 11.3364 11.3364 11.3857 11.3857 11.3857 11.3857 11.6164 11.6164 11.6164 11.6164 11.6909 11.6909 11.7440 11.7440 11.7569 11.7569 11.7569 11.7569 11.7936 11.7936 11.9390 11.9390 11.9688 11.9688 11.9688 11.9688 12.3905 12.3905 12.3905 12.3905 12.4023 12.4023 12.5990 12.5990 12.5990 12.5990 12.6482 12.6482 12.6482 12.6482 12.6527 12.6527 12.7604 12.7604 12.7625 12.7625 12.7625 12.7625 12.8345 12.8345 12.8582 12.8582 12.8582 12.8582 12.9106 12.9106 12.9106 12.9106 12.9113 12.9113 12.9584 12.9584 12.9584 12.9584 12.9652 12.9652 12.9652 12.9652 13.0859 13.0859 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9684 0.9684 0.9635 0.9635 0.9635 0.9635 0.1172 0.1172 0.0227 0.0227 0.0227 0.0227 0.0005 0.0005 0.0005 0.0005 0.0005 0.0005 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 ( 6808 PWs) bands (ev): 1.5108 1.5108 2.9885 2.9885 3.3506 3.3506 6.5210 6.5210 6.9710 6.9710 6.9839 6.9839 7.7890 7.7890 8.4229 8.4229 8.4331 8.4331 8.5458 8.5458 8.5634 8.5634 8.8884 8.8884 9.1022 9.1022 9.1440 9.1440 9.1768 9.1768 9.2876 9.2876 9.3501 9.3501 9.5892 9.5892 9.7009 9.7009 9.9016 9.9016 9.9132 9.9132 10.3014 10.3014 10.3122 10.3122 10.4279 10.4279 10.4349 10.4349 10.5009 10.5009 10.5164 10.5164 10.5749 10.5749 10.5801 10.5801 10.6028 10.6028 10.6069 10.6069 10.7559 10.7559 10.8257 10.8257 10.8370 10.8370 11.1835 11.1835 11.2101 11.2101 11.4054 11.4054 11.4114 11.4114 11.4320 11.4320 11.5297 11.5297 11.5829 11.5829 11.6143 11.6143 11.6521 11.6521 11.8072 11.8072 11.8963 11.8963 11.9237 11.9237 12.0143 12.0143 12.0976 12.0976 12.1710 12.1710 12.2451 12.2451 12.2853 12.2853 12.5964 12.5964 12.5966 12.5966 12.6533 12.6533 12.6640 12.6640 12.6651 12.6651 12.7055 12.7055 12.7556 12.7556 12.7922 12.7922 12.8047 12.8047 12.8974 12.8974 12.8979 12.8979 12.9237 12.9237 12.9522 12.9522 13.0466 13.0466 13.0493 13.0493 13.0878 13.0878 13.1041 13.1041 13.1467 13.1467 13.2479 13.2479 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9775 0.9775 0.7479 0.7479 0.5415 0.5415 0.0013 0.0013 0.0013 0.0013 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 6816 PWs) bands (ev): 1.9422 1.9422 2.4513 2.4513 3.3949 3.3949 6.4790 6.4790 7.3463 7.3463 7.3773 7.3773 7.6607 7.6607 7.8878 7.8878 7.9143 7.9143 8.3493 8.3493 8.4721 8.4721 9.0329 9.0329 9.2245 9.2245 9.2623 9.2623 9.4244 9.4244 9.4624 9.4624 9.5120 9.5120 9.7863 9.7863 9.8016 9.8016 9.8821 9.8821 9.9218 9.9218 10.0488 10.0488 10.0525 10.0525 10.2406 10.2406 10.2449 10.2449 10.3845 10.3845 10.5540 10.5540 10.5672 10.5672 10.6241 10.6241 10.6284 10.6284 10.6439 10.6439 10.6921 10.6921 10.9083 10.9083 10.9085 10.9085 11.0218 11.0218 11.0510 11.0510 11.1709 11.1709 11.2237 11.2237 11.2811 11.2811 11.2864 11.2864 11.5947 11.5947 11.5979 11.5979 11.6125 11.6125 11.9166 11.9166 11.9687 11.9687 11.9882 11.9882 12.1002 12.1002 12.1544 12.1544 12.1836 12.1836 12.3396 12.3396 12.4055 12.4055 12.4249 12.4249 12.4499 12.4499 12.5215 12.5215 12.5314 12.5314 12.7301 12.7301 12.8265 12.8265 12.8489 12.8489 12.8872 12.8872 12.8943 12.8943 12.9139 12.9139 12.9363 12.9363 12.9385 12.9385 12.9996 12.9996 13.0058 13.0058 13.0276 13.0276 13.0683 13.0683 13.1606 13.1606 13.2901 13.2901 13.3065 13.3065 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.1930 0.1930 0.0440 0.0440 0.0028 0.0028 0.0016 0.0016 0.0004 0.0004 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 6823 PWs) bands (ev): 1.7271 1.7271 2.9613 2.9613 3.1907 3.1907 6.3015 6.3015 7.1222 7.1222 7.1876 7.1876 7.4625 7.4625 8.0278 8.0278 8.4674 8.4674 8.6480 8.6480 8.7331 8.7331 8.7630 8.7630 8.9547 8.9547 9.0884 9.0884 9.4271 9.4271 9.4437 9.4437 9.4587 9.4587 9.5568 9.5568 9.8322 9.8322 9.9031 9.9031 9.9642 9.9642 10.1747 10.1747 10.2608 10.2608 10.3306 10.3306 10.3539 10.3539 10.4689 10.4689 10.5040 10.5040 10.5167 10.5167 10.5285 10.5285 10.6073 10.6073 10.7285 10.7285 10.8194 10.8194 10.9063 10.9063 10.9657 10.9657 10.9825 10.9825 11.0523 11.0523 11.1439 11.1439 11.2202 11.2202 11.3208 11.3208 11.4679 11.4679 11.4830 11.4830 11.5099 11.5099 11.6482 11.6482 11.7690 11.7690 11.8764 11.8764 12.0321 12.0321 12.0819 12.0819 12.1486 12.1486 12.1558 12.1558 12.1818 12.1818 12.2887 12.2887 12.4302 12.4302 12.5731 12.5731 12.6030 12.6030 12.7091 12.7091 12.7272 12.7272 12.7400 12.7400 12.8030 12.8030 12.8216 12.8216 12.8479 12.8479 12.8773 12.8773 12.8968 12.8968 12.9328 12.9328 12.9790 12.9790 13.0062 13.0062 13.0836 13.0836 13.1025 13.1025 13.1167 13.1167 13.2518 13.2518 13.3348 13.3348 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9972 0.9972 0.9928 0.9928 0.5723 0.5723 0.2551 0.2551 0.0472 0.0472 0.0057 0.0057 0.0014 0.0014 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 6796 PWs) bands (ev): 2.1444 2.1444 2.5573 2.5573 3.1924 3.1924 6.2334 6.2334 7.0229 7.0229 7.4576 7.4576 7.5870 7.5870 7.7143 7.7143 8.0260 8.0260 8.5707 8.5707 8.8163 8.8163 8.8259 8.8259 8.8900 8.8900 9.3105 9.3105 9.4086 9.4086 9.5280 9.5280 9.5613 9.5613 9.7339 9.7339 9.8377 9.8377 9.9367 9.9367 10.0193 10.0193 10.1312 10.1312 10.1328 10.1328 10.2275 10.2275 10.2914 10.2914 10.4392 10.4392 10.4459 10.4459 10.4599 10.4599 10.6040 10.6040 10.6595 10.6595 10.6842 10.6842 10.6877 10.6877 10.8783 10.8783 10.8881 10.8881 10.9509 10.9509 10.9629 10.9629 11.0709 11.0709 11.1559 11.1559 11.2869 11.2869 11.3171 11.3171 11.4249 11.4249 11.5706 11.5706 11.6215 11.6215 11.7061 11.7061 11.8183 11.8183 11.9171 11.9171 12.0453 12.0453 12.0539 12.0539 12.2200 12.2200 12.2752 12.2752 12.3746 12.3746 12.5105 12.5105 12.5393 12.5393 12.5548 12.5548 12.6161 12.6161 12.6712 12.6712 12.7066 12.7066 12.8322 12.8322 12.8442 12.8442 12.8632 12.8632 12.8978 12.8978 12.8995 12.8995 12.9525 12.9525 12.9851 12.9851 13.0155 13.0155 13.1223 13.1223 13.1284 13.1284 13.2525 13.2525 13.3529 13.3529 13.3713 13.3713 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.1351 0.1351 0.0611 0.0611 0.0158 0.0158 0.0013 0.0013 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 6784 PWs) bands (ev): 2.6448 2.6448 2.6778 2.6778 2.6778 2.6778 5.8970 5.8970 6.9640 6.9640 7.4549 7.4549 7.4809 7.4809 8.1688 8.1688 8.1697 8.1697 8.1952 8.1952 8.6993 8.6993 8.7236 8.7236 8.7307 8.7307 9.3385 9.3385 9.6009 9.6009 9.6036 9.6036 9.6883 9.6883 9.7676 9.7676 9.7980 9.7980 9.8089 9.8089 10.0275 10.0275 10.0951 10.0951 10.1075 10.1075 10.3711 10.3711 10.3821 10.3821 10.4052 10.4052 10.4194 10.4194 10.4952 10.4952 10.5035 10.5035 10.7082 10.7082 10.7227 10.7227 10.7254 10.7254 10.7672 10.7672 10.8956 10.8956 10.9219 10.9219 10.9234 10.9234 10.9663 10.9663 11.0561 11.0561 11.0846 11.0846 11.3519 11.3519 11.4679 11.4679 11.4843 11.4843 11.6395 11.6395 11.6507 11.6507 11.7914 11.7914 11.8079 11.8079 11.8472 11.8472 11.9582 11.9582 12.0645 12.0645 12.4030 12.4030 12.4730 12.4730 12.4799 12.4799 12.5432 12.5432 12.5448 12.5448 12.5729 12.5729 12.6976 12.6976 12.6997 12.6997 12.7124 12.7124 12.7969 12.7969 12.8360 12.8360 12.9175 12.9175 12.9322 12.9322 12.9384 12.9384 12.9385 12.9385 12.9423 12.9423 13.1296 13.1296 13.1799 13.1799 13.3843 13.3843 13.3932 13.3932 13.9005 13.9005 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9996 0.9996 0.9990 0.9990 0.6767 0.6767 0.1062 0.1062 0.0003 0.0003 0.0001 0.0001 0.0001 0.0001 0.0001 0.0001 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 = 0.2500 0.2500 0.2500 ( 6809 PWs) bands (ev): 1.9319 1.9319 3.0312 3.0312 3.0314 3.0314 6.1832 6.1832 7.0382 7.0382 7.0521 7.0521 7.2467 7.2467 8.0877 8.0877 8.0883 8.0883 8.6331 8.6331 8.8157 8.8157 8.8346 8.8346 9.1989 9.1989 9.2531 9.2531 9.3257 9.3257 9.3275 9.3275 9.6406 9.6406 9.7461 9.7461 9.7546 9.7546 10.0991 10.0991 10.0999 10.0999 10.1105 10.1105 10.2574 10.2574 10.2653 10.2653 10.3011 10.3011 10.4103 10.4103 10.4130 10.4130 10.5942 10.5942 10.6124 10.6124 10.6599 10.6599 10.6625 10.6625 10.7082 10.7082 10.9032 10.9032 10.9057 10.9057 10.9725 10.9725 11.0030 11.0030 11.0223 11.0223 11.0823 11.0823 11.0915 11.0915 11.3864 11.3864 11.4145 11.4145 11.4754 11.4754 11.7588 11.7588 11.7811 11.7811 11.7946 11.7946 11.9668 11.9668 12.0534 12.0534 12.0546 12.0546 12.2745 12.2745 12.2827 12.2827 12.4521 12.4521 12.5631 12.5631 12.5846 12.5846 12.5970 12.5970 12.6537 12.6537 12.6781 12.6781 12.7761 12.7761 12.7879 12.7879 12.8205 12.8205 12.8310 12.8310 12.8625 12.8625 12.8825 12.8825 12.9167 12.9167 12.9324 12.9324 12.9857 12.9857 12.9859 12.9859 13.0360 13.0360 13.0905 13.0905 13.0911 13.0911 13.4173 13.4173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9062 0.9062 0.8027 0.8027 0.2702 0.2702 0.1457 0.1457 0.0167 0.0167 0.0039 0.0039 0.0003 0.0003 0.0001 0.0001 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 = 0.2500 0.2500-0.5000 ( 6786 PWs) bands (ev): 2.3270 2.3270 2.6569 2.6569 3.1069 3.1069 6.2826 6.2826 6.5550 6.5550 6.8800 6.8800 7.2958 7.2958 8.0382 8.0382 8.2675 8.2675 8.5537 8.5537 8.6380 8.6380 8.9076 8.9076 8.9347 8.9347 9.4024 9.4024 9.4152 9.4152 9.6640 9.6640 9.7458 9.7458 9.8435 9.8435 9.8598 9.8598 9.9786 9.9786 10.1028 10.1028 10.1487 10.1487 10.2381 10.2381 10.2680 10.2680 10.3016 10.3016 10.4305 10.4305 10.4346 10.4346 10.4748 10.4748 10.4790 10.4790 10.5440 10.5440 10.6812 10.6812 10.7588 10.7588 10.8522 10.8522 10.8761 10.8761 10.8925 10.8925 10.9102 10.9102 10.9678 10.9678 11.0019 11.0019 11.1059 11.1059 11.3690 11.3690 11.4432 11.4432 11.4922 11.4922 11.6376 11.6376 11.7091 11.7091 11.7657 11.7657 11.7747 11.7747 11.8445 11.8445 12.0037 12.0037 12.4092 12.4092 12.4473 12.4473 12.4691 12.4691 12.4933 12.4933 12.6301 12.6301 12.6510 12.6510 12.6845 12.6845 12.7012 12.7012 12.7380 12.7380 12.8147 12.8147 12.8249 12.8249 12.8464 12.8464 12.8644 12.8644 12.8899 12.8899 12.9150 12.9150 12.9312 12.9312 12.9452 12.9452 13.0490 13.0490 13.0676 13.0676 13.1449 13.1449 13.1640 13.1640 13.2204 13.2204 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9996 0.9996 0.9938 0.9938 0.3616 0.3616 0.2111 0.2111 0.0523 0.0523 0.0145 0.0145 0.0022 0.0022 0.0004 0.0004 0.0001 0.0001 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 = 0.2500-0.5000-0.5000 ( 6832 PWs) bands (ev): 2.7505 2.7505 2.7693 2.7693 2.7693 2.7693 6.0957 6.0957 6.3980 6.3980 6.8052 6.8052 6.8192 6.8192 8.2783 8.2783 8.5141 8.5141 8.5632 8.5632 8.5741 8.5741 8.7221 8.7221 8.7390 8.7390 9.4599 9.4599 9.6659 9.6659 9.6725 9.6725 9.9323 9.9323 9.9767 9.9767 9.9867 9.9867 10.0325 10.0325 10.0457 10.0457 10.1927 10.1927 10.1992 10.1992 10.3483 10.3483 10.3730 10.3730 10.3806 10.3806 10.4135 10.4135 10.4195 10.4195 10.5100 10.5100 10.5230 10.5230 10.7086 10.7086 10.7102 10.7102 10.7293 10.7293 10.7531 10.7531 10.8101 10.8101 10.8319 10.8319 10.9444 10.9444 10.9465 10.9465 11.0038 11.0038 11.4368 11.4368 11.5063 11.5063 11.5118 11.5118 11.5721 11.5721 11.5977 11.5977 11.6191 11.6191 11.7143 11.7143 11.7399 11.7399 11.8212 11.8212 12.5035 12.5035 12.5384 12.5384 12.5998 12.5998 12.6091 12.6091 12.6362 12.6362 12.7098 12.7098 12.7109 12.7109 12.7211 12.7211 12.7438 12.7438 12.7711 12.7711 12.7948 12.7948 12.8061 12.8061 12.8348 12.8348 12.8413 12.8413 12.8639 12.8639 12.9440 12.9440 12.9493 12.9493 12.9822 12.9822 12.9984 12.9984 13.0788 13.0788 13.0819 13.0819 13.4790 13.4790 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9991 0.9991 0.9982 0.9982 0.9905 0.9905 0.9333 0.9333 0.7107 0.7107 0.5170 0.5170 0.1148 0.1148 0.0744 0.0744 0.0150 0.0150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 6776 PWs) bands (ev): 2.8714 2.8714 2.8714 2.8714 2.8715 2.8715 5.9649 5.9649 6.3726 6.3726 6.3726 6.3726 6.3893 6.3893 7.8077 7.8077 8.7191 8.7191 8.7191 8.7191 8.7313 8.7313 8.7564 8.7564 8.7564 8.7564 9.7393 9.7393 9.7393 9.7393 9.7543 9.7543 10.0547 10.0547 10.0547 10.0547 10.3293 10.3293 10.3379 10.3379 10.3379 10.3379 10.3388 10.3388 10.3388 10.3388 10.3425 10.3425 10.3579 10.3579 10.3777 10.3777 10.3777 10.3777 10.3821 10.3821 10.3821 10.3821 10.3860 10.3860 10.4457 10.4457 10.4505 10.4505 10.4505 10.4505 10.7793 10.7793 10.7793 10.7793 10.8115 10.8115 10.8115 10.8115 10.8209 10.8209 10.8592 10.8592 11.4889 11.4889 11.4889 11.4889 11.5050 11.5050 11.5823 11.5823 11.5823 11.5823 11.5979 11.5979 11.5979 11.5979 11.6093 11.6093 11.6613 11.6613 12.6807 12.6807 12.6807 12.6807 12.7219 12.7219 12.7345 12.7345 12.7345 12.7345 12.7453 12.7453 12.7520 12.7520 12.7520 12.7520 12.7778 12.7778 12.7778 12.7778 12.8155 12.8155 12.8339 12.8339 12.8339 12.8339 12.8733 12.8733 12.8792 12.8792 12.8792 12.8792 12.9036 12.9036 12.9036 12.9036 13.0257 13.0257 13.0750 13.0750 13.0750 13.0750 13.1613 13.1613 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9981 0.9981 0.9952 0.9952 0.9952 0.9952 0.9894 0.9894 0.9828 0.9828 0.9828 0.9828 0.8951 0.8951 0.8951 0.8951 0.3486 0.3486 0.1214 0.1214 0.1214 0.1214 0.0076 0.0076 0.0049 0.0049 0.0049 0.0049 0.0008 0.0008 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.8070 ev ! total energy = -831.04479745 Ry Harris-Foulkes estimate = -831.04479746 Ry estimated scf accuracy < 7.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 35.10609500 Ry hartree contribution = 127.40517089 Ry xc contribution = -419.86033526 Ry ewald contribution = -573.69285535 Ry smearing contrib. (-TS) = -0.00287274 Ry convergence has been achieved in 32 iterations Writing output data file Fe13Ge3.save init_run : 3.05s CPU 3.17s WALL ( 1 calls) electrons : 173.06s CPU 175.04s WALL ( 1 calls) Called by init_run: wfcinit : 2.74s CPU 2.82s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 145.61s CPU 147.30s WALL ( 32 calls) sum_band : 22.41s CPU 22.61s WALL ( 32 calls) v_of_rho : 0.15s CPU 0.14s WALL ( 33 calls) v_h : 0.02s CPU 0.01s WALL ( 33 calls) v_xc : 0.13s CPU 0.13s WALL ( 33 calls) newd : 4.73s CPU 4.73s WALL ( 33 calls) mix_rho : 0.14s CPU 0.16s WALL ( 32 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.48s WALL ( 650 calls) cegterg : 137.04s CPU 138.40s WALL ( 320 calls) Called by sum_band: sum_band:bec : 5.18s CPU 5.16s WALL ( 320 calls) addusdens : 1.07s CPU 1.09s WALL ( 32 calls) Called by *egterg: h_psi : 74.91s CPU 75.76s WALL ( 1215 calls) s_psi : 14.96s CPU 14.95s WALL ( 1215 calls) g_psi : 0.16s CPU 0.15s WALL ( 885 calls) cdiaghg : 33.38s CPU 33.88s WALL ( 1205 calls) cegterg:over : 5.24s CPU 5.28s WALL ( 885 calls) cegterg:upda : 4.31s CPU 4.20s WALL ( 885 calls) cegterg:last : 2.15s CPU 2.18s WALL ( 335 calls) cdiaghg:chol : 2.17s CPU 2.14s WALL ( 1205 calls) cdiaghg:inve : 1.47s CPU 1.60s WALL ( 1205 calls) cdiaghg:para : 2.90s CPU 2.96s WALL ( 2410 calls) Called by h_psi: h_psi:vloc : 48.83s CPU 49.69s WALL ( 1215 calls) h_psi:vnl : 25.85s CPU 25.78s WALL ( 1215 calls) add_vuspsi : 14.38s CPU 14.34s WALL ( 1215 calls) General routines calbec : 16.21s CPU 16.22s WALL ( 1535 calls) fft : 0.34s CPU 0.31s WALL ( 1007 calls) ffts : 0.08s CPU 0.07s WALL ( 260 calls) fftw : 55.60s CPU 56.59s WALL ( 519180 calls) interpolate : 0.19s CPU 0.16s WALL ( 260 calls) Parallel routines fft_scatter : 20.00s CPU 20.35s WALL ( 520447 calls) PWSCF : 2m58.97s CPU 3m 2.28s WALL This run was terminated on: 18: 7:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=