Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:35:15 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 24 7 2474 744 115 Max 55 25 8 2481 758 120 Sum 1945 877 253 89121 27023 4201 bravais-lattice index = 14 lattice parameter (alat) = 8.1693 a.u. unit-cell volume = 603.2157 (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 = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.169285 celldm(2)= 1.000000 celldm(3)= 1.277585 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 1.277585 ) 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 0.782727 ) 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Au 11.00 196.96660 Au( 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 ) ( 0.6387925 ) 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 ) ( 0.6387925 ) 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 ) ( 0.6387925 ) 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 ) ( 0.6387925 ) 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 ) ( 0.6387925 ) 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 ) ( 0.6387925 ) 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 ) ( 0.6387925 ) 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 ) ( 0.6387925 ) 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 ) ( 0.6387925 ) 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 ) ( 0.6387925 ) 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 ) ( 0.6387925 ) 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 ) ( 0.6387925 ) 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 0.1565454), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3130907), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1565454), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3130907), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1565454), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3130907), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1565454), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3130907), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1565454), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3130907), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1565454), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3130907), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1565454), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3130907), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1565454), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3130907), 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: 89121 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 27023 G-vectors FFT dimensions: ( 40, 40, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 204, 60) NL pseudopotentials 0.21 Mb ( 102, 136) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2478) G-vector shells 0.01 Mb ( 1141) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.75 Mb ( 204, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.25 Mb ( 136, 2, 60) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 49.99759, 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: 47.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 3.5 total cpu time spent up to now is 9.0 secs total energy = -495.94530984 Ry Harris-Foulkes estimate = -496.13778092 Ry estimated scf accuracy < 0.27235420 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-04, avg # of iterations = 3.1 total cpu time spent up to now is 12.4 secs total energy = -495.99898171 Ry Harris-Foulkes estimate = -496.17544127 Ry estimated scf accuracy < 0.34698849 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-04, avg # of iterations = 2.0 total cpu time spent up to now is 15.0 secs total energy = -496.06765613 Ry Harris-Foulkes estimate = -496.06826490 Ry estimated scf accuracy < 0.00184337 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-06, avg # of iterations = 4.5 total cpu time spent up to now is 19.4 secs total energy = -496.07112529 Ry Harris-Foulkes estimate = -496.07154956 Ry estimated scf accuracy < 0.00104614 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 1.6 total cpu time spent up to now is 21.7 secs total energy = -496.07110743 Ry Harris-Foulkes estimate = -496.07119941 Ry estimated scf accuracy < 0.00014757 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 4.0 total cpu time spent up to now is 25.1 secs total energy = -496.07118387 Ry Harris-Foulkes estimate = -496.07120360 Ry estimated scf accuracy < 0.00005402 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 1.8 total cpu time spent up to now is 27.4 secs total energy = -496.07118460 Ry Harris-Foulkes estimate = -496.07118807 Ry estimated scf accuracy < 0.00000897 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-08, avg # of iterations = 3.0 total cpu time spent up to now is 30.5 secs total energy = -496.07118685 Ry Harris-Foulkes estimate = -496.07118687 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-10, avg # of iterations = 2.3 total cpu time spent up to now is 33.2 secs total energy = -496.07118680 Ry Harris-Foulkes estimate = -496.07118687 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-10, avg # of iterations = 3.3 total cpu time spent up to now is 36.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3389 PWs) bands (ev): -9.3582 -9.3582 -9.3507 -9.3507 -9.3408 -9.3408 -9.3207 -9.3207 -8.3392 -8.3392 -8.3243 -8.3243 -8.3184 -8.3184 -8.3062 -8.3062 -8.2920 -8.2920 -8.2807 -8.2807 1.8595 1.8595 5.8858 5.8858 6.1499 6.1499 6.2907 6.2907 6.4046 6.4046 6.7799 6.7799 6.8781 6.8781 7.7214 7.7214 7.9268 7.9268 8.6447 8.6447 8.9008 8.9008 9.4922 9.4922 12.0659 12.0659 13.2104 13.2104 14.1791 14.1791 15.7040 15.7040 15.9439 15.9439 16.1961 16.1961 16.2729 16.2729 17.0968 17.0968 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 0.1565 ( 3401 PWs) bands (ev): -9.3566 -9.3566 -9.3478 -9.3478 -9.3425 -9.3425 -9.3235 -9.3235 -8.3337 -8.3337 -8.3254 -8.3254 -8.3219 -8.3219 -8.3018 -8.3018 -8.2917 -8.2917 -8.2864 -8.2864 2.0806 2.0806 5.0283 5.0283 6.1090 6.1090 6.3849 6.3849 6.4192 6.4192 6.8923 6.8923 7.6059 7.6059 7.9421 7.9421 8.0124 8.0124 8.4101 8.4101 8.7345 8.7345 9.1958 9.1958 11.8726 11.8726 13.6301 13.6301 14.5683 14.5683 15.2693 15.2693 16.0627 16.0627 16.1700 16.1700 16.2943 16.2943 17.2056 17.2056 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 0.3131 ( 3323 PWs) bands (ev): -9.3524 -9.3524 -9.3470 -9.3470 -9.3402 -9.3402 -9.3309 -9.3309 -8.3269 -8.3269 -8.3259 -8.3259 -8.3192 -8.3192 -8.3011 -8.3011 -8.2957 -8.2957 -8.2922 -8.2922 2.7231 2.7231 3.7334 3.7334 6.6141 6.6141 6.6224 6.6224 6.7097 6.7097 6.8301 6.8301 7.8059 7.8059 7.9219 7.9219 8.1241 8.1241 8.2991 8.2991 8.4545 8.4545 8.6029 8.6029 12.3645 12.3645 13.7470 13.7470 14.6680 14.6680 15.3710 15.3710 15.5739 15.5739 15.9739 15.9739 17.3479 17.3480 17.4798 17.4798 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 0.1650-0.0000 ( 3375 PWs) bands (ev): -9.3556 -9.3556 -9.3482 -9.3482 -9.3419 -9.3419 -9.3226 -9.3226 -8.3360 -8.3360 -8.3220 -8.3220 -8.3196 -8.3196 -8.3031 -8.3031 -8.2917 -8.2917 -8.2839 -8.2839 2.0953 2.0953 5.5275 5.5275 5.8753 5.8753 6.2419 6.2419 6.8104 6.8104 6.8851 6.8851 7.3300 7.3300 7.7632 7.7632 7.9984 7.9984 8.6162 8.6162 8.8934 8.8934 9.4806 9.4806 11.7558 11.7558 11.9943 11.9943 13.0730 13.0730 14.6381 14.6381 16.5871 16.5871 16.8361 16.8361 17.1550 17.1550 17.6116 17.6116 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 0.1565 ( 3378 PWs) bands (ev): -9.3549 -9.3549 -9.3452 -9.3452 -9.3435 -9.3435 -9.3247 -9.3247 -8.3317 -8.3317 -8.3231 -8.3231 -8.3218 -8.3218 -8.2996 -8.2996 -8.2930 -8.2930 -8.2871 -8.2871 2.3131 2.3131 4.9895 4.9895 6.1006 6.1006 6.3269 6.3269 6.5495 6.5495 6.8725 6.8725 7.6476 7.6476 7.8536 7.8536 8.3143 8.3143 8.3864 8.3864 8.7294 8.7294 9.1679 9.1679 11.7933 11.7933 12.2672 12.2672 13.4650 13.4650 14.5094 14.5094 16.0473 16.0473 16.4219 16.4219 16.9083 16.9083 17.7855 17.7855 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 0.3131 ( 3366 PWs) bands (ev): -9.3520 -9.3520 -9.3475 -9.3475 -9.3382 -9.3382 -9.3305 -9.3305 -8.3263 -8.3263 -8.3252 -8.3252 -8.3176 -8.3176 -8.3034 -8.3034 -8.2937 -8.2937 -8.2900 -8.2900 2.9398 2.9398 3.8967 3.8967 6.5425 6.5425 6.6246 6.6246 6.7120 6.7120 6.8339 6.8339 7.7842 7.7842 7.8244 7.8244 8.0946 8.0946 8.3452 8.3452 8.4713 8.4713 8.5856 8.5856 12.3002 12.3002 12.8641 12.8641 14.0449 14.0449 14.3962 14.3962 15.0414 15.0414 15.5097 15.5097 16.9412 16.9412 17.4699 17.4699 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 0.0044 0.0044 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 ( 3384 PWs) bands (ev): -9.3507 -9.3507 -9.3448 -9.3448 -9.3412 -9.3412 -9.3270 -9.3270 -8.3290 -8.3290 -8.3227 -8.3227 -8.3146 -8.3146 -8.3038 -8.3038 -8.2906 -8.2906 -8.2849 -8.2849 2.7723 2.7723 4.9524 4.9524 5.8123 5.8123 6.2611 6.2611 6.7534 6.7534 7.3515 7.3515 7.5975 7.5975 7.8831 7.8831 8.5295 8.5295 8.7221 8.7221 8.9037 8.9037 9.4844 9.4844 9.8600 9.8600 11.6907 11.6907 11.9156 11.9156 13.4585 13.4585 15.1084 15.1084 16.9593 16.9593 17.2401 17.2401 17.8028 17.8028 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 0.1565 ( 3379 PWs) bands (ev): -9.3510 -9.3510 -9.3454 -9.3454 -9.3394 -9.3394 -9.3278 -9.3278 -8.3276 -8.3276 -8.3223 -8.3223 -8.3160 -8.3160 -8.3020 -8.3020 -8.2935 -8.2935 -8.2843 -8.2843 2.9771 2.9771 4.8133 4.8133 6.0382 6.0382 6.3551 6.3551 6.7402 6.7402 7.0152 7.0152 7.6768 7.6768 7.7733 7.7733 8.3119 8.3119 8.7200 8.7200 8.8618 8.8618 9.0966 9.0966 10.0881 10.0881 12.2110 12.2110 12.3773 12.3773 12.6600 12.6600 15.6461 15.6461 16.1074 16.1074 16.4630 16.4630 17.6039 17.6039 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3131 ( 3386 PWs) bands (ev): -9.3503 -9.3503 -9.3480 -9.3480 -9.3347 -9.3347 -9.3303 -9.3303 -8.3253 -8.3253 -8.3223 -8.3223 -8.3146 -8.3146 -8.3066 -8.3066 -8.2910 -8.2910 -8.2861 -8.2861 3.5381 3.5381 4.2743 4.2743 6.4678 6.4678 6.5840 6.5840 6.6878 6.6878 6.8872 6.8872 7.6463 7.6463 7.7654 7.7654 8.0602 8.0602 8.3631 8.3631 8.5420 8.5420 8.5955 8.5955 10.6392 10.6392 11.4821 11.4821 13.3828 13.3828 13.6604 13.6604 14.7073 14.7073 15.0881 15.0881 16.5597 16.5597 17.6695 17.6695 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 ( 3388 PWs) bands (ev): -9.3489 -9.3489 -9.3444 -9.3444 -9.3353 -9.3353 -9.3315 -9.3315 -8.3244 -8.3244 -8.3218 -8.3218 -8.3129 -8.3129 -8.3088 -8.3088 -8.2861 -8.2861 -8.2828 -8.2828 3.6815 3.6815 4.6948 4.6948 5.4943 5.4943 6.2254 6.2254 6.5405 6.5405 7.2403 7.2403 7.5928 7.5928 8.3076 8.3076 8.4053 8.4053 8.8909 8.8909 9.0326 9.0326 9.4926 9.4926 10.3334 10.3334 10.9623 10.9623 11.2372 11.2372 12.2004 12.2004 13.8695 13.8695 16.6285 16.6285 17.5245 17.5245 17.5906 17.5906 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 0.1565 ( 3391 PWs) bands (ev): -9.3493 -9.3493 -9.3448 -9.3448 -9.3347 -9.3347 -9.3310 -9.3310 -8.3263 -8.3263 -8.3194 -8.3194 -8.3105 -8.3105 -8.3085 -8.3085 -8.2923 -8.2923 -8.2800 -8.2800 3.8524 3.8524 4.6845 4.6845 5.7045 5.7045 6.3379 6.3379 6.5971 6.5971 7.2494 7.2494 7.5603 7.5603 8.1400 8.1400 8.3089 8.3089 8.7649 8.7649 8.8763 8.8763 9.2123 9.2123 9.5566 9.5566 10.6739 10.6739 11.6470 11.6470 12.7793 12.7793 14.9822 14.9822 15.8857 15.8857 16.2982 16.2982 17.0490 17.0490 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 0.6935 0.6935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3131 ( 3387 PWs) bands (ev): -9.3488 -9.3488 -9.3468 -9.3468 -9.3327 -9.3327 -9.3310 -9.3310 -8.3240 -8.3240 -8.3188 -8.3188 -8.3123 -8.3123 -8.3093 -8.3093 -8.2903 -8.2903 -8.2827 -8.2827 4.2418 4.2418 4.5687 4.5687 6.2621 6.2621 6.6257 6.6257 6.6733 6.6733 7.1189 7.1189 7.5424 7.5424 7.8093 7.8093 8.0225 8.0225 8.2751 8.2751 8.6670 8.6670 8.7326 8.7326 9.3558 9.3558 9.7902 9.7902 12.8020 12.8020 13.9742 13.9742 14.2914 14.2914 15.0595 15.0595 16.8161 16.8161 17.8616 17.8616 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 0.2995 0.2995 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 ( 3383 PWs) bands (ev): -9.3520 -9.3520 -9.3443 -9.3443 -9.3430 -9.3430 -9.3257 -9.3257 -8.3312 -8.3312 -8.3207 -8.3207 -8.3178 -8.3178 -8.3020 -8.3020 -8.2917 -8.2917 -8.2851 -8.2851 2.5545 2.5545 5.0796 5.0796 5.8371 5.8371 6.2617 6.2617 6.7939 6.7939 7.2487 7.2487 7.5900 7.5900 7.8088 7.8088 8.4758 8.4758 8.6404 8.6404 8.8657 8.8657 9.4718 9.4718 10.2421 10.2421 11.7456 11.7456 11.8573 11.8573 14.9677 14.9677 15.5592 15.5592 16.0448 16.0448 16.6411 16.6411 17.6389 17.6389 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 0.1565 ( 3381 PWs) bands (ev): -9.3520 -9.3520 -9.3450 -9.3450 -9.3411 -9.3411 -9.3268 -9.3268 -8.3284 -8.3284 -8.3221 -8.3221 -8.3187 -8.3187 -8.3004 -8.3004 -8.2931 -8.2931 -8.2860 -8.2860 2.7641 2.7641 4.8679 4.8679 6.0642 6.0642 6.3511 6.3511 6.7433 6.7433 6.9151 6.9151 7.6917 7.6917 7.7613 7.7613 8.3243 8.3243 8.7142 8.7142 8.7540 8.7540 9.1147 9.1147 10.6604 10.6604 11.5657 11.5657 12.7179 12.7179 14.0689 14.0689 14.5447 14.5447 16.8716 16.8716 17.0681 17.0681 17.7739 17.7739 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 0.9952 0.9952 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 0.3131 ( 3385 PWs) bands (ev): -9.3508 -9.3508 -9.3480 -9.3480 -9.3357 -9.3357 -9.3303 -9.3303 -8.3250 -8.3250 -8.3236 -8.3236 -8.3156 -8.3156 -8.3054 -8.3054 -8.2916 -8.2916 -8.2875 -8.2875 3.3498 3.3498 4.1680 4.1680 6.4838 6.4838 6.6262 6.6262 6.6686 6.6686 6.8699 6.8699 7.6765 7.6765 7.7752 7.7752 8.0633 8.0633 8.3726 8.3726 8.5123 8.5123 8.5889 8.5889 11.4145 11.4145 11.8835 11.8835 12.9784 12.9784 13.5081 13.5081 14.4021 14.4021 16.2770 16.2770 17.3970 17.3970 17.5954 17.5954 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 ( 3392 PWs) bands (ev): -9.3488 -9.3488 -9.3453 -9.3453 -9.3371 -9.3371 -9.3298 -9.3298 -8.3263 -8.3263 -8.3215 -8.3215 -8.3121 -8.3121 -8.3080 -8.3080 -8.2888 -8.2888 -8.2821 -8.2821 3.3955 3.3955 4.7253 4.7253 5.6638 5.6638 6.2581 6.2581 6.6772 6.6772 7.4755 7.4755 7.6292 7.6292 8.1374 8.1374 8.3272 8.3272 8.7707 8.7707 9.0437 9.0437 9.4012 9.4012 9.7130 9.7130 10.8199 10.8199 11.5884 11.5884 13.7668 13.7668 14.4126 14.4126 15.6810 15.6810 15.9181 15.9181 17.4105 17.4105 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 0.1565 ( 3400 PWs) bands (ev): -9.3490 -9.3490 -9.3457 -9.3457 -9.3360 -9.3360 -9.3299 -9.3299 -8.3254 -8.3254 -8.3211 -8.3211 -8.3130 -8.3130 -8.3063 -8.3063 -8.2911 -8.2911 -8.2822 -8.2822 3.5796 3.5796 4.6937 4.6937 5.8819 5.8819 6.3629 6.3629 6.6946 6.6946 7.3295 7.3295 7.6493 7.6493 7.8619 7.8619 8.2388 8.2388 8.7366 8.7366 8.8833 8.8833 9.2030 9.2030 9.5565 9.5565 10.7870 10.7870 11.8489 11.8489 13.3921 13.3921 14.0855 14.0855 15.8328 15.8328 17.5380 17.5380 17.8159 17.8159 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 0.3131 ( 3392 PWs) bands (ev): -9.3487 -9.3487 -9.3473 -9.3473 -9.3333 -9.3333 -9.3309 -9.3309 -8.3235 -8.3235 -8.3197 -8.3197 -8.3133 -8.3133 -8.3077 -8.3077 -8.2907 -8.2907 -8.2845 -8.2845 4.0359 4.0359 4.4910 4.4910 6.3841 6.3841 6.6171 6.6171 6.6871 6.6871 7.0441 7.0441 7.5545 7.5545 7.7653 7.7653 8.0056 8.0056 8.3417 8.3417 8.6091 8.6091 8.6333 8.6333 9.9016 9.9016 10.6036 10.6036 11.7866 11.7866 12.7588 12.7588 15.0891 15.0891 16.8325 16.8325 17.2176 17.2176 18.0965 18.0965 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 0.9110 0.9110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 3411 PWs) bands (ev): -9.3490 -9.3490 -9.3443 -9.3443 -9.3334 -9.3334 -9.3325 -9.3325 -8.3244 -8.3244 -8.3210 -8.3210 -8.3144 -8.3144 -8.3075 -8.3075 -8.2867 -8.2867 -8.2803 -8.2803 4.0682 4.0682 4.6624 4.6624 5.2835 5.2835 6.2768 6.2768 6.5137 6.5137 7.2357 7.2357 7.5832 7.5832 8.1600 8.1600 8.4008 8.4008 8.9723 8.9723 9.0529 9.0529 9.4147 9.4147 9.8928 9.8928 10.8721 10.8721 11.4082 11.4082 12.8345 12.8345 13.6748 13.6748 15.7186 15.7186 15.7427 15.7427 17.2175 17.2175 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 0.0377 0.0377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1565 ( 3404 PWs) bands (ev): -9.3489 -9.3489 -9.3446 -9.3446 -9.3336 -9.3336 -9.3317 -9.3317 -8.3251 -8.3251 -8.3193 -8.3193 -8.3111 -8.3111 -8.3083 -8.3083 -8.2909 -8.2909 -8.2799 -8.2799 4.2037 4.2037 4.6698 4.6698 5.5247 5.5247 6.3813 6.3813 6.5854 6.5854 7.2850 7.2850 7.5534 7.5534 8.0921 8.0921 8.2784 8.2784 8.7351 8.7351 8.9309 8.9309 9.2438 9.2438 9.7912 9.7912 10.1727 10.1727 10.8817 10.8817 13.8306 13.8306 13.9667 13.9667 15.0162 15.0162 17.4659 17.4659 17.8150 17.8150 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 0.3131 ( 3380 PWs) bands (ev): -9.3480 -9.3480 -9.3460 -9.3460 -9.3326 -9.3326 -9.3315 -9.3315 -8.3227 -8.3227 -8.3172 -8.3172 -8.3113 -8.3113 -8.3099 -8.3099 -8.2909 -8.2909 -8.2831 -8.2831 4.4627 4.4627 4.6345 4.6345 6.2468 6.2468 6.6350 6.6350 6.6945 6.6945 7.3213 7.3213 7.5160 7.5160 7.7730 7.7730 8.0044 8.0044 8.2356 8.2356 8.6021 8.6021 8.7755 8.7755 9.3017 9.3017 9.6351 9.6351 11.4754 11.4754 12.5421 12.5421 15.5463 15.5463 16.8235 16.8235 17.2405 17.2405 18.0758 18.0758 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 ( 3397 PWs) bands (ev): -9.3490 -9.3490 -9.3445 -9.3445 -9.3335 -9.3335 -9.3317 -9.3317 -8.3256 -8.3256 -8.3196 -8.3196 -8.3152 -8.3152 -8.3064 -8.3064 -8.2875 -8.2875 -8.2789 -8.2789 4.2554 4.2554 4.5832 4.5832 5.2864 5.2864 6.3509 6.3509 6.6016 6.6016 7.3412 7.3412 7.5888 7.5888 7.8299 7.8299 8.3445 8.3445 8.9570 8.9570 9.0133 9.0133 9.1001 9.1001 9.5947 9.5947 11.1752 11.1752 11.9964 11.9964 13.4810 13.4810 13.8672 13.8672 14.2305 14.2305 14.7152 14.7152 18.5305 18.5305 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 0.1565 ( 3403 PWs) bands (ev): -9.3485 -9.3485 -9.3447 -9.3447 -9.3334 -9.3334 -9.3316 -9.3316 -8.3246 -8.3245 -8.3184 -8.3184 -8.3133 -8.3133 -8.3075 -8.3075 -8.2892 -8.2892 -8.2808 -8.2808 4.3672 4.3672 4.6075 4.6075 5.5482 5.5482 6.4425 6.4425 6.6447 6.6447 7.3754 7.3754 7.5547 7.5547 7.8403 7.8403 8.2303 8.2303 8.6869 8.6869 8.8711 8.8711 9.3118 9.3118 9.6365 9.6365 9.9927 9.9927 11.5184 11.5184 12.3557 12.3557 14.5254 14.5254 15.7727 15.7727 16.3831 16.3831 18.6310 18.6310 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 0.3131 ( 3401 PWs) bands (ev): -9.3473 -9.3473 -9.3454 -9.3454 -9.3329 -9.3329 -9.3318 -9.3318 -8.3218 -8.3218 -8.3150 -8.3150 -8.3121 -8.3121 -8.3093 -8.3093 -8.2916 -8.2916 -8.2844 -8.2844 4.5464 4.5464 4.6338 4.6338 6.3312 6.3312 6.6460 6.6460 6.7175 6.7175 7.4548 7.4548 7.5196 7.5196 7.7539 7.7539 7.9073 7.9073 8.2619 8.2619 8.4846 8.4846 8.6783 8.6783 9.5981 9.5981 9.9618 9.9618 10.7984 10.7984 11.3063 11.3063 16.5390 16.5390 17.6465 17.6465 18.2575 18.2575 18.7354 18.7354 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 12.7904 ev ! total energy = -496.07118683 Ry Harris-Foulkes estimate = -496.07118684 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -96.72452124 Ry hartree contribution = 93.92875742 Ry xc contribution = -159.81438581 Ry ewald contribution = -333.46084450 Ry smearing contrib. (-TS) = -0.00019271 Ry convergence has been achieved in 10 iterations Writing output data file SnAu.save init_run : 1.12s CPU 1.19s WALL ( 1 calls) electrons : 32.34s CPU 32.95s WALL ( 1 calls) Called by init_run: wfcinit : 0.82s CPU 0.84s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 26.36s CPU 26.87s WALL ( 11 calls) sum_band : 4.99s CPU 5.05s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.98s CPU 0.99s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.05s WALL ( 552 calls) cegterg : 25.32s CPU 25.68s WALL ( 264 calls) Called by sum_band: sum_band:bec : 1.09s CPU 1.12s WALL ( 264 calls) addusdens : 0.76s CPU 0.76s WALL ( 11 calls) Called by *egterg: h_psi : 16.07s CPU 16.42s WALL ( 1070 calls) s_psi : 1.10s CPU 1.08s WALL ( 1070 calls) g_psi : 0.03s CPU 0.03s WALL ( 782 calls) cdiaghg : 6.54s CPU 6.54s WALL ( 1022 calls) cegterg:over : 0.68s CPU 0.75s WALL ( 782 calls) cegterg:upda : 0.59s CPU 0.57s WALL ( 782 calls) cegterg:last : 0.27s CPU 0.29s WALL ( 287 calls) cdiaghg:chol : 0.40s CPU 0.38s WALL ( 1022 calls) cdiaghg:inve : 0.23s CPU 0.23s WALL ( 1022 calls) cdiaghg:para : 0.46s CPU 0.39s WALL ( 2044 calls) Called by h_psi: h_psi:vloc : 13.59s CPU 13.99s WALL ( 1070 calls) h_psi:vnl : 2.45s CPU 2.38s WALL ( 1070 calls) add_vuspsi : 1.23s CPU 1.25s WALL ( 1070 calls) General routines calbec : 1.61s CPU 1.45s WALL ( 1334 calls) fft : 0.09s CPU 0.10s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 15.06s CPU 15.42s WALL ( 207580 calls) interpolate : 0.04s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 5.70s CPU 5.70s WALL ( 208003 calls) PWSCF : 36.36s CPU 37.99s WALL This run was terminated on: 13:35:53 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=