Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:52: 0 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Cu.rel-pbe-dn-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 29 23 6 963 647 98 Max 30 24 7 970 659 105 Sum 1069 835 241 34801 23461 3683 bravais-lattice index = 14 lattice parameter (alat) = 7.9180 a.u. unit-cell volume = 521.8330 (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 = 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)= 7.917952 celldm(2)= 1.000000 celldm(3)= 1.213842 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.213842 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.823830 ) PseudoPot. # 1 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 PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Sn 14.00 118.71000 Sn( 1.00) Cu 11.00 63.54600 Cu( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6069212 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6069212 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6069212 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6069212 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6069212 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6069212 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6069212 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6069212 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6069212 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6069212 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6069212 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6069212 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1647660), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3295320), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1647660), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3295320), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1647660), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3295320), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1647660), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3295320), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1647660), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3295320), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1647660), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3295320), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1647660), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3295320), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1647660), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3295320), wk = 0.0489796 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0489796 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0489796 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0489796 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0489796 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0489796 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0489796 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0489796 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0489796 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0979592 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0979592 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0489796 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0489796 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0489796 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0489796 Dense grid: 34801 G-vectors FFT dimensions: ( 40, 40, 50) Smooth grid: 23461 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 162, 60) NL pseudopotentials 0.17 Mb ( 81, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 970) G-vector shells 0.00 Mb ( 478) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 162, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.25 Mb ( 136, 2, 60) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 49.99735, renormalised to 50.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 28.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 3.4 total cpu time spent up to now is 8.4 secs total energy = -571.28322964 Ry Harris-Foulkes estimate = -571.33528973 Ry estimated scf accuracy < 0.08316303 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 2.1 total cpu time spent up to now is 10.8 secs total energy = -571.26250368 Ry Harris-Foulkes estimate = -571.35444199 Ry estimated scf accuracy < 0.22421900 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 2.2 total cpu time spent up to now is 13.2 secs total energy = -571.30770984 Ry Harris-Foulkes estimate = -571.31908074 Ry estimated scf accuracy < 0.03618854 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-05, avg # of iterations = 2.0 total cpu time spent up to now is 15.4 secs total energy = -571.31345521 Ry Harris-Foulkes estimate = -571.31354623 Ry estimated scf accuracy < 0.00040674 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-07, avg # of iterations = 3.3 total cpu time spent up to now is 18.1 secs total energy = -571.31355381 Ry Harris-Foulkes estimate = -571.31355515 Ry estimated scf accuracy < 0.00000614 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 2.2 total cpu time spent up to now is 20.7 secs total energy = -571.31355565 Ry Harris-Foulkes estimate = -571.31355568 Ry estimated scf accuracy < 0.00000021 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-10, avg # of iterations = 2.2 total cpu time spent up to now is 23.2 secs total energy = -571.31355569 Ry Harris-Foulkes estimate = -571.31355570 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-11, avg # of iterations = 2.1 total cpu time spent up to now is 25.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2943 PWs) bands (ev): -10.4449 -10.4449 -10.4203 -10.4203 -10.4076 -10.4076 -10.4052 -10.4052 -9.4281 -9.4281 -9.3953 -9.3953 -9.3843 -9.3843 -9.3796 -9.3796 -9.3737 -9.3737 -9.3477 -9.3477 0.7380 0.7380 5.8821 5.8821 6.6529 6.6529 7.3630 7.3630 7.3875 7.3875 7.3918 7.3918 7.9115 7.9115 7.9643 7.9643 8.2680 8.2680 8.4563 8.4563 8.8090 8.8090 8.9214 8.9214 10.2765 10.2765 12.4908 12.4908 12.8083 12.8083 13.6427 13.6427 13.9264 13.9264 14.9146 14.9146 15.2811 15.2811 17.1778 17.1778 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 0.0000 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 0.1648 ( 2937 PWs) bands (ev): -10.4412 -10.4412 -10.4192 -10.4192 -10.4109 -10.4109 -10.4070 -10.4070 -9.4203 -9.4203 -9.4034 -9.4034 -9.3968 -9.3968 -9.3696 -9.3696 -9.3626 -9.3626 -9.3552 -9.3552 0.9749 0.9749 4.3886 4.3886 7.4741 7.4741 7.4794 7.4794 7.4956 7.4956 7.8457 7.8457 7.9616 7.9616 8.0608 8.0608 8.2150 8.2150 8.3664 8.3664 8.6754 8.6754 8.7759 8.7759 10.6656 10.6656 12.7546 12.7546 13.0867 13.0867 13.6963 13.6963 14.0001 14.0001 15.2273 15.2273 15.2538 15.2538 16.4412 16.4412 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 0.0000 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 0.3295 ( 2907 PWs) bands (ev): -10.4315 -10.4315 -10.4199 -10.4199 -10.4160 -10.4160 -10.4114 -10.4114 -9.4100 -9.4100 -9.4079 -9.4079 -9.3999 -9.3999 -9.3751 -9.3751 -9.3582 -9.3582 -9.3552 -9.3552 1.6812 1.6812 2.8378 2.8378 7.6909 7.6909 7.7311 7.7311 7.8243 7.8243 7.9361 7.9361 8.0989 8.0989 8.1042 8.1042 8.2264 8.2264 8.2900 8.2900 8.4369 8.4369 8.4779 8.4779 12.2280 12.2280 13.2895 13.2895 13.6955 13.6955 13.7298 13.7298 14.0645 14.0645 14.2430 14.2430 15.9480 15.9480 16.0345 16.0345 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 0.0000 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 0.1650-0.0000 ( 2935 PWs) bands (ev): -10.4431 -10.4431 -10.4187 -10.4187 -10.4088 -10.4088 -10.4052 -10.4052 -9.4266 -9.4266 -9.3977 -9.3977 -9.3854 -9.3854 -9.3754 -9.3754 -9.3689 -9.3689 -9.3498 -9.3498 0.9744 0.9744 5.6998 5.6998 6.8888 6.8888 7.3316 7.3316 7.4230 7.4230 7.6576 7.6576 7.8798 7.8798 7.9471 7.9471 8.2508 8.2508 8.4472 8.4472 8.8064 8.8064 8.9185 8.9185 10.2509 10.2509 10.6991 10.6991 11.6103 11.6103 13.0632 13.0632 14.8833 14.8833 16.2430 16.2430 16.3252 16.3252 16.8951 16.8951 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 0.0000 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 0.1650 0.1648 ( 2937 PWs) bands (ev): -10.4399 -10.4399 -10.4178 -10.4178 -10.4126 -10.4126 -10.4056 -10.4056 -9.4199 -9.4199 -9.4024 -9.4024 -9.3949 -9.3949 -9.3686 -9.3686 -9.3614 -9.3614 -9.3560 -9.3560 1.2097 1.2097 4.5211 4.5211 7.2474 7.2474 7.4718 7.4718 7.5060 7.5060 7.9003 7.9003 7.9839 7.9839 8.1640 8.1640 8.2413 8.2413 8.3635 8.3635 8.6638 8.6638 8.7623 8.7623 10.5509 10.5509 11.1728 11.1728 11.9166 11.9166 12.9879 12.9879 14.5995 14.5995 15.3096 15.3096 16.1855 16.1855 16.9440 16.9441 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 0.0000 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 0.1650 0.3295 ( 2925 PWs) bands (ev): -10.4317 -10.4317 -10.4220 -10.4220 -10.4134 -10.4134 -10.4088 -10.4088 -9.4102 -9.4102 -9.4057 -9.4057 -9.3978 -9.3978 -9.3762 -9.3762 -9.3578 -9.3578 -9.3546 -9.3546 1.9088 1.9088 3.0436 3.0436 7.5460 7.5460 7.7256 7.7256 7.8113 7.8113 7.8581 7.8581 8.0299 8.0299 8.1237 8.1237 8.2446 8.2446 8.3230 8.3230 8.4293 8.4293 8.4697 8.4697 11.3347 11.3347 12.0790 12.0790 12.6731 12.6731 12.9794 12.9794 13.7233 13.7233 14.4206 14.4206 15.7818 15.7818 16.7639 16.7639 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 0.9962 0.9962 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 0.3299-0.0000 ( 2925 PWs) bands (ev): -10.4386 -10.4386 -10.4179 -10.4179 -10.4092 -10.4092 -10.4052 -10.4052 -9.4226 -9.4226 -9.4014 -9.4014 -9.3842 -9.3842 -9.3735 -9.3735 -9.3624 -9.3624 -9.3482 -9.3482 1.6736 1.6736 5.2054 5.2054 7.0737 7.0737 7.4641 7.4641 7.5177 7.5177 7.6376 7.6376 7.9961 7.9961 8.1981 8.1981 8.3668 8.3668 8.4606 8.4606 8.7857 8.7857 8.9099 8.9099 8.9884 8.9884 10.1739 10.1739 10.4658 10.4658 12.0022 12.0022 14.2152 14.2152 15.6010 15.6010 15.8968 15.8968 17.4309 17.4310 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 0.3299 0.1648 ( 2941 PWs) bands (ev): -10.4366 -10.4366 -10.4190 -10.4190 -10.4108 -10.4108 -10.4040 -10.4040 -9.4193 -9.4193 -9.3999 -9.3999 -9.3892 -9.3892 -9.3728 -9.3728 -9.3618 -9.3618 -9.3499 -9.3499 1.9011 1.9011 4.7222 4.7222 6.9389 6.9389 7.3503 7.3503 7.5483 7.5483 7.7152 7.7152 8.0234 8.0234 8.1510 8.1510 8.3805 8.3805 8.5511 8.5511 8.6287 8.6287 8.7068 8.7068 9.1676 9.1676 10.8020 10.8020 11.1560 11.1560 11.3623 11.3623 14.1480 14.1480 14.6973 14.6973 15.7545 15.7545 17.0997 17.0997 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 0.9717 0.9717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3295 ( 2931 PWs) bands (ev): -10.4314 -10.4314 -10.4246 -10.4246 -10.4086 -10.4086 -10.4050 -10.4050 -9.4113 -9.4113 -9.4011 -9.4011 -9.3914 -9.3914 -9.3785 -9.3785 -9.3585 -9.3585 -9.3527 -9.3527 2.5674 2.5674 3.6001 3.6001 7.0744 7.0744 7.3800 7.3800 7.7495 7.7495 7.8336 7.8336 8.0114 8.0114 8.1496 8.1496 8.2779 8.2779 8.3655 8.3655 8.4253 8.4253 8.4521 8.4521 9.5485 9.5485 10.2742 10.2742 11.7715 11.7715 12.7246 12.7246 13.0860 13.0860 13.9617 13.9617 15.7679 15.7679 17.7764 17.7764 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 0.0000 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 0.4949-0.0000 ( 2937 PWs) bands (ev): -10.4340 -10.4340 -10.4217 -10.4217 -10.4071 -10.4071 -10.4045 -10.4045 -9.4176 -9.4176 -9.4057 -9.4057 -9.3841 -9.3841 -9.3750 -9.3750 -9.3576 -9.3576 -9.3429 -9.3429 2.7782 2.7782 4.1809 4.1809 6.5100 6.5100 7.4742 7.4742 7.5251 7.5251 7.9215 7.9215 8.1359 8.1359 8.3094 8.3094 8.4348 8.4348 8.6079 8.6079 8.8079 8.8079 8.9156 8.9156 9.4522 9.4522 9.7116 9.7116 10.1003 10.1003 10.8571 10.8571 12.6583 12.6583 14.7549 14.7549 16.0856 16.0856 17.1952 17.1952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1648 ( 2923 PWs) bands (ev): -10.4333 -10.4333 -10.4223 -10.4223 -10.4079 -10.4079 -10.4027 -10.4027 -9.4187 -9.4187 -9.3968 -9.3968 -9.3852 -9.3852 -9.3774 -9.3774 -9.3625 -9.3625 -9.3435 -9.3435 2.9766 2.9766 4.2487 4.2487 6.3705 6.3705 7.4971 7.4971 7.5543 7.5543 7.6387 7.6387 8.1493 8.1493 8.2891 8.2891 8.3608 8.3608 8.4835 8.4835 8.6153 8.6153 8.7823 8.7823 8.9204 8.9204 9.6349 9.6349 10.2104 10.2104 11.5459 11.5459 13.8001 13.8001 14.4710 14.4710 15.4120 15.4120 15.7849 15.7849 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 0.4949 0.3295 ( 2935 PWs) bands (ev): -10.4305 -10.4305 -10.4259 -10.4259 -10.4054 -10.4054 -10.4026 -10.4026 -9.4123 -9.4123 -9.3982 -9.3982 -9.3839 -9.3839 -9.3797 -9.3797 -9.3615 -9.3615 -9.3506 -9.3506 3.5167 3.5167 4.1201 4.1201 6.2369 6.2369 6.7891 6.7891 7.7411 7.7411 7.8223 7.8223 8.0557 8.0557 8.2030 8.2030 8.2818 8.2818 8.3824 8.3824 8.4338 8.4338 8.4749 8.4749 8.7925 8.7925 8.9581 8.9581 11.2442 11.2442 12.6524 12.6524 12.6966 12.6966 13.7143 13.7143 16.5245 16.5245 17.6985 17.6985 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 = 0.1429 0.2474-0.0000 ( 2929 PWs) bands (ev): -10.4400 -10.4400 -10.4175 -10.4175 -10.4096 -10.4096 -10.4051 -10.4051 -9.4241 -9.4241 -9.3994 -9.3994 -9.3859 -9.3859 -9.3739 -9.3739 -9.3616 -9.3616 -9.3506 -9.3506 1.4425 1.4425 5.4031 5.4031 7.2134 7.2134 7.3232 7.3232 7.4508 7.4508 7.7047 7.7047 7.9448 7.9448 8.1591 8.1591 8.2486 8.2486 8.4579 8.4579 8.7967 8.7967 8.9142 8.9142 9.3234 9.3234 10.1398 10.1398 10.2585 10.2585 13.6760 13.6760 14.1758 14.1758 15.0644 15.0644 16.2490 16.2490 16.6389 16.6389 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 = 0.1429 0.2474 0.1648 ( 2931 PWs) bands (ev): -10.4376 -10.4376 -10.4182 -10.4182 -10.4117 -10.4117 -10.4043 -10.4043 -9.4194 -9.4194 -9.4006 -9.4006 -9.3915 -9.3915 -9.3713 -9.3713 -9.3588 -9.3588 -9.3542 -9.3542 1.6732 1.6732 4.7009 4.7009 7.1219 7.1219 7.3657 7.3657 7.5164 7.5164 7.8194 7.8194 7.9495 7.9495 8.1398 8.1398 8.3818 8.3818 8.5082 8.5082 8.6280 8.6280 8.7260 8.7260 9.6738 9.6738 10.0710 10.0710 11.3687 11.3687 12.9919 12.9919 13.1322 13.1322 15.3416 15.3416 16.0381 16.0381 17.3862 17.3862 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 0.9557 0.9557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3295 ( 2936 PWs) bands (ev): -10.4316 -10.4316 -10.4239 -10.4239 -10.4099 -10.4099 -10.4059 -10.4059 -9.4106 -9.4106 -9.4028 -9.4028 -9.3932 -9.3932 -9.3776 -9.3776 -9.3580 -9.3580 -9.3538 -9.3538 2.3527 2.3527 3.4278 3.4278 7.2895 7.2895 7.5534 7.5534 7.7365 7.7365 7.8535 7.8535 7.9435 7.9435 8.1539 8.1539 8.2747 8.2747 8.3580 8.3580 8.4233 8.4233 8.4570 8.4570 10.3289 10.3289 10.5134 10.5134 11.7079 11.7079 11.8397 11.8397 13.6471 13.6471 15.3491 15.3491 16.5411 16.5411 16.7998 16.7998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2940 PWs) bands (ev): -10.4356 -10.4356 -10.4202 -10.4202 -10.4079 -10.4079 -10.4043 -10.4043 -9.4207 -9.4207 -9.4016 -9.4016 -9.3877 -9.3877 -9.3722 -9.3722 -9.3558 -9.3558 -9.3471 -9.3471 2.3497 2.3497 4.7960 4.7960 6.6446 6.6446 7.4285 7.4285 7.5057 7.5057 7.9053 7.9053 8.0266 8.0266 8.2010 8.2010 8.2907 8.2907 8.5367 8.5367 8.7947 8.7947 8.8275 8.8275 8.9395 8.9395 9.6193 9.6193 10.2445 10.2445 12.4120 12.4120 13.3021 13.3021 14.4704 14.4704 15.3594 15.3594 15.7987 15.7987 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 = 0.1429 0.4124 0.1648 ( 2931 PWs) bands (ev): -10.4343 -10.4343 -10.4214 -10.4214 -10.4084 -10.4084 -10.4029 -10.4029 -9.4187 -9.4187 -9.3982 -9.3982 -9.3881 -9.3881 -9.3739 -9.3739 -9.3589 -9.3589 -9.3484 -9.3484 2.5635 2.5635 4.6578 4.6578 6.6702 6.6702 7.2974 7.2974 7.4770 7.4770 7.7558 7.7558 7.9961 7.9961 8.1606 8.1606 8.3311 8.3311 8.4773 8.4773 8.6199 8.6199 8.7763 8.7763 8.9177 8.9177 9.4677 9.4677 10.7168 10.7168 12.0968 12.0968 12.8336 12.8336 14.7955 14.7955 16.4893 16.4893 16.9388 16.9388 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 = 0.1429 0.4124 0.3295 ( 2922 PWs) bands (ev): -10.4309 -10.4309 -10.4251 -10.4251 -10.4064 -10.4064 -10.4029 -10.4029 -9.4118 -9.4118 -9.3990 -9.3990 -9.3863 -9.3863 -9.3774 -9.3774 -9.3604 -9.3604 -9.3531 -9.3531 3.1724 3.1724 4.0230 4.0230 6.7490 6.7490 7.0517 7.0517 7.6669 7.6669 7.8127 7.8127 7.9640 7.9640 8.1822 8.1822 8.2764 8.2764 8.3770 8.3770 8.4258 8.4258 8.4587 8.4587 9.0666 9.0666 9.5385 9.5385 10.2714 10.2714 11.1760 11.1760 14.1870 14.1870 15.5887 15.5887 16.5794 16.5794 18.0756 18.0756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2948 PWs) bands (ev): -10.4329 -10.4329 -10.4230 -10.4230 -10.4071 -10.4071 -10.4031 -10.4031 -9.4184 -9.4184 -9.4036 -9.4036 -9.3896 -9.3896 -9.3695 -9.3695 -9.3550 -9.3550 -9.3442 -9.3442 3.4195 3.4195 3.8067 3.8067 6.2251 6.2251 7.4068 7.4068 7.4514 7.4514 7.9629 7.9629 8.0349 8.0349 8.2364 8.2364 8.3671 8.3671 8.7348 8.7348 8.7704 8.7704 8.8100 8.8100 8.9318 8.9318 10.0878 10.0878 10.3506 10.3506 11.4338 11.4338 12.3283 12.3283 14.4719 14.4719 15.1371 15.1371 15.4664 15.4664 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 0.1527 0.1527 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1648 ( 2932 PWs) bands (ev): -10.4324 -10.4324 -10.4233 -10.4233 -10.4073 -10.4073 -10.4019 -10.4019 -9.4184 -9.4184 -9.3961 -9.3961 -9.3901 -9.3901 -9.3706 -9.3706 -9.3615 -9.3615 -9.3453 -9.3453 3.5729 3.5729 3.9533 3.9533 6.2111 6.2111 7.3853 7.3853 7.4646 7.4646 7.8374 7.8374 8.0472 8.0472 8.2255 8.2255 8.3170 8.3170 8.5429 8.5429 8.6623 8.6623 8.8011 8.8011 9.1137 9.1137 9.1478 9.1478 9.5659 9.5659 12.3468 12.3468 12.7589 12.7589 14.3904 14.3904 15.9567 15.9567 16.9607 16.9607 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 = 0.1429 0.5774 0.3295 ( 2936 PWs) bands (ev): -10.4306 -10.4306 -10.4254 -10.4254 -10.4052 -10.4052 -10.4016 -10.4016 -9.4125 -9.4125 -9.3967 -9.3967 -9.3845 -9.3845 -9.3744 -9.3744 -9.3636 -9.3636 -9.3529 -9.3529 3.9470 3.9470 4.1654 4.1654 6.2102 6.2102 6.7796 6.7796 7.6441 7.6441 7.7516 7.7516 8.0341 8.0341 8.1886 8.1886 8.2770 8.2770 8.3353 8.3353 8.4115 8.4115 8.5072 8.5072 8.7654 8.7654 8.8359 8.8359 9.9796 9.9796 10.9813 10.9813 14.3084 14.3084 15.5861 15.5861 17.2183 17.2183 17.5221 17.5221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2917 PWs) bands (ev): -10.4328 -10.4328 -10.4234 -10.4234 -10.4073 -10.4073 -10.4022 -10.4022 -9.4200 -9.4200 -9.4003 -9.4003 -9.3940 -9.3940 -9.3651 -9.3651 -9.3511 -9.3511 -9.3489 -9.3489 3.3695 3.3695 4.3326 4.3326 5.7462 5.7462 7.3144 7.3144 7.3482 7.3482 7.8029 7.8029 8.0613 8.0613 8.2344 8.2344 8.2624 8.2624 8.5521 8.5521 8.7530 8.7530 8.8086 8.8086 8.9224 8.9224 10.3321 10.3321 10.7834 10.7834 12.1478 12.1478 12.4909 12.4909 12.9710 12.9710 14.1746 14.1746 17.4775 17.4775 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 = 0.2857 0.4949 0.1648 ( 2929 PWs) bands (ev): -10.4321 -10.4321 -10.4237 -10.4237 -10.4071 -10.4071 -10.4014 -10.4014 -9.4181 -9.4181 -9.3965 -9.3965 -9.3924 -9.3924 -9.3664 -9.3664 -9.3565 -9.3565 -9.3511 -9.3511 3.5374 3.5374 4.3766 4.3766 5.9788 5.9788 7.2194 7.2194 7.3131 7.3131 7.8767 7.8767 8.0209 8.0209 8.1759 8.1759 8.2532 8.2532 8.5044 8.5044 8.6422 8.6422 8.8249 8.8249 8.9261 8.9261 9.2022 9.2022 10.3372 10.3372 10.7975 10.7975 13.5181 13.5181 14.8076 14.8076 15.8157 15.8157 17.7247 17.7247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3295 ( 2921 PWs) bands (ev): -10.4308 -10.4308 -10.4247 -10.4247 -10.4056 -10.4056 -10.4010 -10.4010 -9.4127 -9.4127 -9.3948 -9.3948 -9.3856 -9.3856 -9.3696 -9.3696 -9.3633 -9.3633 -9.3579 -9.3579 3.9597 3.9597 4.3317 4.3317 6.5706 6.5706 6.9231 6.9231 7.2689 7.2689 7.7868 7.7868 7.9948 7.9948 8.1297 8.1297 8.2278 8.2278 8.2957 8.2957 8.3954 8.3954 8.4872 8.4872 8.8799 8.8799 9.0520 9.0520 9.4446 9.4446 9.7637 9.7637 15.7503 15.7503 16.6736 16.6736 18.2626 18.2626 18.4770 18.4770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.4105 ev ! total energy = -571.31355570 Ry Harris-Foulkes estimate = -571.31355570 Ry estimated scf accuracy < 3.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -180.10873781 Ry hartree contribution = 143.91007402 Ry xc contribution = -185.40396382 Ry ewald contribution = -349.71087427 Ry smearing contrib. (-TS) = -0.00005382 Ry convergence has been achieved in 8 iterations Writing output data file CuSn.save init_run : 1.01s CPU 1.08s WALL ( 1 calls) electrons : 21.88s CPU 22.59s WALL ( 1 calls) Called by init_run: wfcinit : 0.74s CPU 0.77s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 18.04s CPU 18.63s WALL ( 9 calls) sum_band : 3.33s CPU 3.38s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.51s CPU 0.53s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 456 calls) cegterg : 17.32s CPU 17.64s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.90s CPU 0.91s WALL ( 216 calls) addusdens : 0.23s CPU 0.24s WALL ( 9 calls) Called by *egterg: h_psi : 11.16s CPU 11.40s WALL ( 790 calls) s_psi : 0.81s CPU 0.81s WALL ( 790 calls) g_psi : 0.04s CPU 0.02s WALL ( 550 calls) cdiaghg : 4.44s CPU 4.51s WALL ( 742 calls) cegterg:over : 0.51s CPU 0.50s WALL ( 550 calls) cegterg:upda : 0.34s CPU 0.35s WALL ( 550 calls) cegterg:last : 0.17s CPU 0.16s WALL ( 216 calls) cdiaghg:chol : 0.25s CPU 0.26s WALL ( 742 calls) cdiaghg:inve : 0.12s CPU 0.15s WALL ( 742 calls) cdiaghg:para : 0.31s CPU 0.26s WALL ( 1484 calls) Called by h_psi: h_psi:vloc : 9.38s CPU 9.62s WALL ( 790 calls) h_psi:vnl : 1.73s CPU 1.76s WALL ( 790 calls) add_vuspsi : 0.94s CPU 0.95s WALL ( 790 calls) General routines calbec : 1.06s CPU 1.07s WALL ( 1006 calls) fft : 0.05s CPU 0.04s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 10.56s CPU 10.82s WALL ( 164364 calls) interpolate : 0.03s CPU 0.02s WALL ( 72 calls) Parallel routines fft_scatter : 3.85s CPU 4.13s WALL ( 164709 calls) PWSCF : 25.63s CPU 27.88s WALL This run was terminated on: 17:52:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=