Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:13:30 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 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 29 22 6 725 482 78 Max 30 23 7 728 495 85 Sum 1069 821 241 26145 17557 2945 bravais-lattice index = 14 lattice parameter (alat) = 7.3189 a.u. unit-cell volume = 392.0478 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 250.0000 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)= 7.318909 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 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 PseudoPot. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 Fe 8.00 55.84500 Fe( 1.00) Sn 14.00 118.71000 Sn( 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: 26145 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 17557 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 144, 46) NL pseudopotentials 0.15 Mb ( 72, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 728) G-vector shells 0.00 Mb ( 208) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.40 Mb ( 144, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.19 Mb ( 136, 2, 46) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 37.99730, renormalised to 38.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 25.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 3.8 total cpu time spent up to now is 5.7 secs total energy = -346.39455853 Ry Harris-Foulkes estimate = -346.50536767 Ry estimated scf accuracy < 0.15330144 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-04, avg # of iterations = 4.0 total cpu time spent up to now is 7.5 secs total energy = -346.35868957 Ry Harris-Foulkes estimate = -346.51925536 Ry estimated scf accuracy < 0.39869121 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-04, avg # of iterations = 3.8 total cpu time spent up to now is 9.0 secs total energy = -346.44251113 Ry Harris-Foulkes estimate = -346.47137430 Ry estimated scf accuracy < 0.09710552 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-04, avg # of iterations = 2.2 total cpu time spent up to now is 10.2 secs total energy = -346.45302165 Ry Harris-Foulkes estimate = -346.45359058 Ry estimated scf accuracy < 0.00230107 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-06, avg # of iterations = 4.8 total cpu time spent up to now is 12.2 secs total energy = -346.45480146 Ry Harris-Foulkes estimate = -346.45491668 Ry estimated scf accuracy < 0.00044792 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 1.6 total cpu time spent up to now is 13.2 secs total energy = -346.45480495 Ry Harris-Foulkes estimate = -346.45483358 Ry estimated scf accuracy < 0.00012366 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-07, avg # of iterations = 3.0 total cpu time spent up to now is 14.4 secs total energy = -346.45481320 Ry Harris-Foulkes estimate = -346.45481804 Ry estimated scf accuracy < 0.00001196 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-08, avg # of iterations = 4.0 total cpu time spent up to now is 16.1 secs total energy = -346.45481802 Ry Harris-Foulkes estimate = -346.45481945 Ry estimated scf accuracy < 0.00000570 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 2.0 total cpu time spent up to now is 17.2 secs total energy = -346.45481831 Ry Harris-Foulkes estimate = -346.45481846 Ry estimated scf accuracy < 0.00000055 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 4.2 total cpu time spent up to now is 18.8 secs total energy = -346.45481849 Ry Harris-Foulkes estimate = -346.45481849 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-11, avg # of iterations = 1.9 total cpu time spent up to now is 19.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2205 PWs) bands (ev): -8.8734 -8.8734 -8.8734 -8.8734 -7.8528 -7.8528 -7.8528 -7.8528 -7.8329 -7.8329 2.3359 2.3359 9.2227 9.2227 10.2546 10.2546 10.2546 10.2546 10.5916 10.5916 10.5929 10.5929 10.5929 10.5929 12.1616 12.1616 12.3373 12.3373 12.3373 12.3373 12.4010 12.4010 12.5469 12.5469 12.5469 12.5469 12.9851 12.9851 12.9851 12.9851 13.4033 13.4033 13.5576 13.5576 13.6117 13.6117 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 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 ( 2200 PWs) bands (ev): -8.8724 -8.8724 -8.8687 -8.8687 -7.8514 -7.8514 -7.8447 -7.8447 -7.8330 -7.8330 2.6056 2.6056 9.0729 9.0729 9.7662 9.7662 10.4367 10.4367 10.5070 10.5070 10.5307 10.5307 10.6470 10.6470 11.6650 11.6650 11.8105 11.8105 11.9939 11.9939 12.2886 12.2886 12.8099 12.8099 12.8829 12.8829 12.9107 12.9107 12.9827 12.9827 13.2817 13.2817 13.5919 13.5919 14.0346 14.0346 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 0.0007 0.0007 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 0.3333 ( 2208 PWs) bands (ev): -8.8706 -8.8706 -8.8596 -8.8596 -7.8487 -7.8487 -7.8331 -7.8331 -7.8284 -7.8284 3.3450 3.3450 7.5222 7.5222 9.9103 9.9103 10.2768 10.2768 10.3466 10.3466 10.7723 10.7723 10.9013 10.9013 11.5603 11.5603 11.6319 11.6319 11.8117 11.8117 12.1286 12.1286 12.5892 12.5892 12.6086 12.6086 12.6392 12.6392 12.8079 12.8079 13.0788 13.0788 13.5937 13.5937 15.3965 15.3965 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 0.9999 0.9999 0.9995 0.9995 0.9953 0.9953 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 2168 PWs) bands (ev): -8.8698 -8.8698 -8.8551 -8.8551 -7.8474 -7.8474 -7.8331 -7.8331 -7.8201 -7.8201 3.9783 3.9783 6.4617 6.4617 10.1166 10.1166 10.1596 10.1596 10.2417 10.2417 10.8476 10.8476 11.2443 11.2443 11.6353 11.6353 11.6805 11.6805 11.8287 11.8287 12.0386 12.0386 12.3896 12.3896 12.3908 12.3908 12.4419 12.4419 12.5344 12.5344 13.0512 13.0512 13.5946 13.5946 16.5915 16.5915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1667 ( 2197 PWs) bands (ev): -8.8701 -8.8701 -8.8662 -8.8662 -7.8472 -7.8472 -7.8403 -7.8403 -7.8335 -7.8335 2.8695 2.8695 9.0962 9.0962 9.5108 9.5108 10.0915 10.0915 10.3978 10.3978 10.6066 10.6066 10.8084 10.8084 11.4317 11.4317 11.6666 11.6666 11.8745 11.8745 12.4201 12.4201 12.7681 12.7681 12.7910 12.7910 12.8525 12.8525 13.0452 13.0452 13.1482 13.1482 13.4514 13.4514 13.9359 13.9359 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 0.0159 0.0159 0.0030 0.0030 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 ( 2194 PWs) bands (ev): -8.8681 -8.8681 -8.8589 -8.8589 -7.8441 -7.8441 -7.8349 -7.8349 -7.8257 -7.8257 3.5887 3.5887 7.7254 7.7254 9.5756 9.5756 10.1590 10.1590 10.2495 10.2495 10.8756 10.8756 10.9113 10.9113 11.3832 11.3832 11.5629 11.5629 11.8476 11.8476 12.2704 12.2704 12.4328 12.4328 12.5694 12.5694 12.7265 12.7265 12.8908 12.8908 13.0021 13.0021 13.3786 13.3786 14.5325 14.5325 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 0.2557 0.2557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5000 ( 2184 PWs) bands (ev): -8.8673 -8.8673 -8.8552 -8.8552 -7.8431 -7.8431 -7.8353 -7.8353 -7.8180 -7.8180 4.1932 4.1932 6.7195 6.7195 9.6971 9.6971 10.1677 10.1677 10.2332 10.2332 10.8856 10.8856 11.2646 11.2646 11.3836 11.3836 11.6749 11.6749 11.9101 11.9101 12.0280 12.0280 12.1596 12.1596 12.5103 12.5103 12.5473 12.5473 12.7257 12.7257 12.9710 12.9710 13.3698 13.3698 15.2311 15.2311 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 0.2663 0.2663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3333 ( 2196 PWs) bands (ev): -8.8644 -8.8644 -8.8566 -8.8566 -7.8402 -7.8402 -7.8366 -7.8366 -7.8166 -7.8166 4.2404 4.2404 8.1199 8.1199 8.3549 8.3549 10.1395 10.1395 10.3385 10.3385 10.9257 10.9257 11.0323 11.0323 11.3373 11.3373 11.3674 11.3674 12.0448 12.0448 12.1900 12.1900 12.3833 12.3833 12.5489 12.5489 12.6102 12.6102 12.6800 12.6800 12.9609 12.9609 13.0691 13.0691 14.0908 14.0908 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 0.9994 0.9994 0.9127 0.9127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5000 ( 2204 PWs) bands (ev): -8.8634 -8.8634 -8.8547 -8.8547 -7.8416 -7.8416 -7.8354 -7.8354 -7.8106 -7.8106 4.7605 4.7605 7.3769 7.3769 8.5718 8.5718 10.0949 10.0949 10.3700 10.3700 10.9705 10.9705 11.1248 11.1248 11.2143 11.2143 11.7179 11.7179 11.8025 11.8025 12.1466 12.1466 12.2133 12.2133 12.4485 12.4485 12.5975 12.5975 12.6761 12.6761 12.8696 12.8696 12.9532 12.9532 14.3086 14.3086 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 0.9998 0.9998 0.9329 0.9329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 2192 PWs) bands (ev): -8.8621 -8.8621 -8.8539 -8.8539 -7.8441 -7.8441 -7.8334 -7.8334 -7.8054 -7.8054 5.1944 5.1944 7.7899 7.7899 7.9254 7.9254 10.0587 10.0587 10.2253 10.2253 11.0182 11.0182 11.1621 11.1621 11.1636 11.1636 11.7373 11.7373 11.7864 11.7864 12.2629 12.2629 12.2735 12.2735 12.2827 12.2827 12.3884 12.3884 12.6286 12.6286 12.7374 12.7374 12.8294 12.8294 14.0949 14.0949 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 0.9978 0.9978 0.1338 0.1338 0.0002 0.0002 0.0000 0.0000 k = 0.1667 0.1667 0.1667 ( 2196 PWs) bands (ev): -8.8677 -8.8677 -8.8646 -8.8646 -7.8420 -7.8420 -7.8381 -7.8381 -7.8342 -7.8342 3.1269 3.1269 9.0723 9.0723 9.6177 9.6177 9.7129 9.7129 10.1854 10.1854 10.7986 10.7986 10.8070 10.8070 11.2465 11.2465 11.7371 11.7371 11.7643 11.7643 12.4909 12.4909 12.5380 12.5380 12.7909 12.7909 12.8017 12.8017 12.9275 12.9275 13.2080 13.2080 13.5092 13.5092 14.1289 14.1289 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 0.0030 0.0030 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3333 ( 2200 PWs) bands (ev): -8.8659 -8.8659 -8.8587 -8.8587 -7.8404 -7.8404 -7.8356 -7.8356 -7.8246 -7.8246 3.8222 3.8222 7.9092 7.9092 9.4303 9.4303 9.9682 9.9682 10.2650 10.2650 10.9030 10.9030 10.9374 10.9374 11.3260 11.3260 11.5938 11.5938 11.6305 11.6305 12.3934 12.3934 12.4708 12.4708 12.5076 12.5076 12.6986 12.6986 12.8065 12.8065 12.9833 12.9833 13.4106 13.4106 14.6314 14.6314 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 0.7274 0.7274 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5000 ( 2216 PWs) bands (ev): -8.8654 -8.8654 -8.8555 -8.8555 -7.8405 -7.8405 -7.8358 -7.8358 -7.8172 -7.8172 4.3929 4.3929 6.9766 6.9766 9.4570 9.4570 10.0815 10.0815 10.3527 10.3527 10.9415 10.9415 11.2070 11.2070 11.3534 11.3534 11.5346 11.5346 11.5957 11.5957 12.2935 12.2935 12.3312 12.3312 12.4642 12.4642 12.5591 12.5591 12.7656 12.7656 12.8274 12.8274 13.3405 13.3405 15.2188 15.2188 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 0.0191 0.0191 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3333 ( 2200 PWs) bands (ev): -8.8630 -8.8630 -8.8571 -8.8571 -7.8426 -7.8426 -7.8316 -7.8316 -7.8177 -7.8177 4.4360 4.4360 8.1945 8.1945 8.5956 8.5956 9.9176 9.9176 10.4623 10.4623 10.8565 10.8565 11.1415 11.1415 11.1624 11.1624 11.4617 11.4617 11.6598 11.6598 12.3393 12.3393 12.4316 12.4316 12.4856 12.4856 12.5793 12.5793 12.6989 12.6989 13.0225 13.0225 13.2882 13.2882 14.0065 14.0065 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 0.9999 0.9999 0.7228 0.7228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5000 ( 2208 PWs) bands (ev): -8.8623 -8.8623 -8.8557 -8.8557 -7.8449 -7.8449 -7.8304 -7.8304 -7.8121 -7.8121 4.9048 4.9048 7.6369 7.6369 8.6826 8.6826 10.0356 10.0356 10.4230 10.4230 10.9234 10.9234 11.1179 11.1179 11.1865 11.1865 11.5792 11.5792 11.6166 11.6166 12.2025 12.2025 12.3621 12.3621 12.4938 12.4938 12.5954 12.5954 12.6486 12.6486 12.8357 12.8357 13.1927 13.1927 14.2078 14.2078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9906 0.9906 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5000 ( 2196 PWs) bands (ev): -8.8614 -8.8614 -8.8553 -8.8553 -7.8478 -7.8478 -7.8285 -7.8285 -7.8077 -7.8077 5.2713 5.2713 8.0664 8.0664 8.2024 8.2024 10.0385 10.0385 10.1254 10.1254 11.0399 11.0399 11.0556 11.0556 11.2650 11.2650 11.6556 11.6556 11.7040 11.7040 12.0301 12.0301 12.4124 12.4124 12.4227 12.4227 12.4909 12.4909 12.6290 12.6290 12.7958 12.7958 13.0005 13.0005 13.9350 13.9350 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 0.9978 0.9978 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3333 ( 2223 PWs) bands (ev): -8.8609 -8.8609 -8.8578 -8.8578 -7.8488 -7.8488 -7.8214 -7.8214 -7.8182 -7.8182 4.9188 4.9188 8.3240 8.3240 9.1962 9.1962 9.3230 9.3230 10.6974 10.6974 10.7923 10.7923 10.7981 10.7981 11.3472 11.3472 11.5355 11.5355 11.5569 11.5569 12.0418 12.0418 12.4456 12.4456 12.4780 12.4780 12.6678 12.6678 12.7000 12.7000 13.1587 13.1587 13.4509 13.4509 13.7835 13.7835 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 0.9625 0.9625 0.7070 0.7070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5000 ( 2198 PWs) bands (ev): -8.8606 -8.8606 -8.8576 -8.8576 -7.8521 -7.8521 -7.8207 -7.8207 -7.8136 -7.8136 5.2409 5.2409 8.3190 8.3190 8.8791 8.8791 9.9299 9.9299 10.3339 10.3339 10.6413 10.6413 10.9061 10.9061 11.5153 11.5153 11.5760 11.5760 11.6240 11.6240 11.9137 11.9137 12.4448 12.4448 12.4538 12.4538 12.6944 12.6944 12.7379 12.7379 12.8410 12.8410 13.3752 13.3752 13.7782 13.7782 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 0.7847 0.7847 0.1293 0.1293 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5000 ( 2228 PWs) bands (ev): -8.8602 -8.8602 -8.8583 -8.8583 -7.8560 -7.8560 -7.8183 -7.8183 -7.8114 -7.8114 5.4438 5.4438 8.8280 8.8280 8.9649 8.9649 9.9639 9.9639 9.9674 9.9674 10.6426 10.6426 10.6908 10.6908 11.6230 11.6230 11.6657 11.6657 11.7716 11.7716 11.8667 11.8667 12.4578 12.4578 12.4727 12.4727 12.6202 12.6202 12.6534 12.6534 12.7041 12.7041 13.3013 13.3013 13.5568 13.5568 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 0.9988 0.9988 0.9866 0.9866 0.6399 0.6399 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 2272 PWs) bands (ev): -8.8598 -8.8598 -8.8598 -8.8598 -7.8604 -7.8604 -7.8130 -7.8130 -7.8130 -7.8130 5.5416 5.5416 9.6987 9.6987 9.8936 9.8936 9.8936 9.8936 9.8949 9.8949 10.0129 10.0129 10.0129 10.0129 11.6304 11.6304 11.6304 11.6304 11.7093 11.7093 12.3186 12.3186 12.3186 12.3186 12.3229 12.3229 12.6264 12.6264 12.6264 12.6264 12.6447 12.6447 13.3894 13.3894 13.4362 13.4362 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 0.9981 0.9981 0.9981 0.9981 0.9929 0.9929 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.7120 ev ! total energy = -346.45481848 Ry Harris-Foulkes estimate = -346.45481849 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -30.13291461 Ry hartree contribution = 58.44427808 Ry xc contribution = -140.30229847 Ry ewald contribution = -234.46311695 Ry smearing contrib. (-TS) = -0.00076653 Ry convergence has been achieved in 11 iterations Writing output data file Fe3Sn.save init_run : 0.87s CPU 0.93s WALL ( 1 calls) electrons : 16.30s CPU 16.86s WALL ( 1 calls) Called by init_run: wfcinit : 0.45s CPU 0.48s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 13.20s CPU 13.64s WALL ( 12 calls) sum_band : 2.48s CPU 2.54s WALL ( 12 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.02s CPU 0.02s WALL ( 12 calls) newd : 0.62s CPU 0.62s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 500 calls) cegterg : 12.49s CPU 12.79s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.96s CPU 0.98s WALL ( 240 calls) addusdens : 0.21s CPU 0.22s WALL ( 12 calls) Called by *egterg: h_psi : 6.61s CPU 6.79s WALL ( 1005 calls) s_psi : 0.70s CPU 0.68s WALL ( 1005 calls) g_psi : 0.01s CPU 0.02s WALL ( 745 calls) cdiaghg : 4.56s CPU 4.67s WALL ( 965 calls) cegterg:over : 0.40s CPU 0.36s WALL ( 745 calls) cegterg:upda : 0.27s CPU 0.25s WALL ( 745 calls) cegterg:last : 0.07s CPU 0.10s WALL ( 240 calls) cdiaghg:chol : 0.30s CPU 0.26s WALL ( 965 calls) cdiaghg:inve : 0.18s CPU 0.16s WALL ( 965 calls) cdiaghg:para : 0.26s CPU 0.27s WALL ( 1930 calls) Called by h_psi: h_psi:vloc : 5.24s CPU 5.36s WALL ( 1005 calls) h_psi:vnl : 1.35s CPU 1.41s WALL ( 1005 calls) add_vuspsi : 0.80s CPU 0.78s WALL ( 1005 calls) General routines calbec : 0.73s CPU 0.82s WALL ( 1245 calls) fft : 0.06s CPU 0.06s WALL ( 366 calls) ffts : 0.00s CPU 0.01s WALL ( 96 calls) fftw : 5.84s CPU 5.95s WALL ( 143696 calls) interpolate : 0.02s CPU 0.02s WALL ( 96 calls) Parallel routines fft_scatter : 3.06s CPU 3.13s WALL ( 144158 calls) PWSCF : 19.52s CPU 21.73s WALL This run was terminated on: 18:13:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=