Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:23:16 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 30 23 6 1003 674 104 Max 33 24 8 1008 692 107 Sum 1099 847 253 36235 24517 3815 bravais-lattice index = 14 lattice parameter (alat) = 7.9671 a.u. unit-cell volume = 544.7422 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 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)= 7.967085 celldm(2)= 1.000000 celldm(3)= 1.243833 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 1.243833 ) 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 0.803966 ) 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) 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 ) ( 0.6219165 ) 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 ) ( 0.6219165 ) 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 ) ( 0.6219165 ) 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 ) ( 0.6219165 ) 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 ) ( 0.6219165 ) 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 ) ( 0.6219165 ) 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 ) ( 0.6219165 ) 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 ) ( 0.6219165 ) 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 ) ( 0.6219165 ) 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 ) ( 0.6219165 ) 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 ) ( 0.6219165 ) 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 ) ( 0.6219165 ) 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 0.1607933), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.3215866), wk = 0.0081633 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0244898 k( 5) = ( 0.0000000 0.1649572 0.1607933), wk = 0.0489796 k( 6) = ( 0.0000000 0.1649572 0.3215866), wk = 0.0489796 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0244898 k( 8) = ( 0.0000000 0.3299144 0.1607933), wk = 0.0489796 k( 9) = ( 0.0000000 0.3299144 0.3215866), wk = 0.0489796 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.4948717 0.1607933), wk = 0.0489796 k( 12) = ( 0.0000000 0.4948717 0.3215866), wk = 0.0489796 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0244898 k( 14) = ( 0.1428571 0.2474358 0.1607933), wk = 0.0489796 k( 15) = ( 0.1428571 0.2474358 0.3215866), wk = 0.0489796 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0489796 k( 17) = ( 0.1428571 0.4123930 0.1607933), wk = 0.0979592 k( 18) = ( 0.1428571 0.4123930 0.3215866), wk = 0.0979592 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0244898 k( 20) = ( 0.1428571 0.5773503 0.1607933), wk = 0.0489796 k( 21) = ( 0.1428571 0.5773503 0.3215866), wk = 0.0489796 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0244898 k( 23) = ( 0.2857143 0.4948717 0.1607933), wk = 0.0489796 k( 24) = ( 0.2857143 0.4948717 0.3215866), 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: 36235 G-vectors FFT dimensions: ( 45, 45, 50) Smooth grid: 24517 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 188, 52) NL pseudopotentials 0.20 Mb ( 94, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1008) G-vector shells 0.00 Mb ( 502) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 188, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.22 Mb ( 136, 2, 52) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 43.99674, renormalised to 44.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 29.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 4.9 secs total energy = -447.82072597 Ry Harris-Foulkes estimate = -448.22218031 Ry estimated scf accuracy < 0.49153849 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 4.5 total cpu time spent up to now is 8.1 secs total energy = -447.17052198 Ry Harris-Foulkes estimate = -449.56689673 Ry estimated scf accuracy < 12.17446393 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 3.7 total cpu time spent up to now is 10.9 secs total energy = -448.18194238 Ry Harris-Foulkes estimate = -448.18583860 Ry estimated scf accuracy < 0.01521149 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-05, avg # of iterations = 2.6 total cpu time spent up to now is 13.0 secs total energy = -448.18438720 Ry Harris-Foulkes estimate = -448.18493999 Ry estimated scf accuracy < 0.00217603 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-06, avg # of iterations = 2.4 total cpu time spent up to now is 15.1 secs total energy = -448.18477202 Ry Harris-Foulkes estimate = -448.18478695 Ry estimated scf accuracy < 0.00005749 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 3.9 total cpu time spent up to now is 17.8 secs total energy = -448.18479279 Ry Harris-Foulkes estimate = -448.18479759 Ry estimated scf accuracy < 0.00001706 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-08, avg # of iterations = 2.6 total cpu time spent up to now is 20.4 secs total energy = -448.18479532 Ry Harris-Foulkes estimate = -448.18479560 Ry estimated scf accuracy < 0.00000170 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-09, avg # of iterations = 2.0 total cpu time spent up to now is 22.3 secs total energy = -448.18479547 Ry Harris-Foulkes estimate = -448.18479549 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 3.8 total cpu time spent up to now is 25.1 secs total energy = -448.18479550 Ry Harris-Foulkes estimate = -448.18479550 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 1.5 total cpu time spent up to now is 26.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3051 PWs) bands (ev): -11.1334 -11.1334 -11.0997 -11.0997 -11.0807 -11.0807 -11.0648 -11.0648 -10.1032 -10.1032 -10.0878 -10.0878 -10.0744 -10.0744 -10.0350 -10.0350 -10.0289 -10.0289 -10.0272 -10.0272 0.5528 0.5528 5.1570 5.1570 6.5350 6.5350 8.0858 8.0858 8.1839 8.1839 8.3769 8.3769 9.1393 9.1393 9.1433 9.1433 9.8423 9.8423 9.9420 9.9420 10.4795 10.4795 10.5399 10.5399 11.9145 11.9145 12.2940 12.2940 12.6557 12.6557 14.2775 14.2775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1608 ( 3082 PWs) bands (ev): -11.1300 -11.1300 -11.1028 -11.1028 -11.0794 -11.0794 -11.0665 -11.0665 -10.0965 -10.0965 -10.0888 -10.0888 -10.0788 -10.0788 -10.0414 -10.0414 -10.0262 -10.0262 -10.0241 -10.0241 0.7737 0.7737 3.9290 3.9290 7.8449 7.8449 8.2311 8.2311 8.3117 8.3117 8.5420 8.5420 9.2334 9.2334 9.2411 9.2411 9.6644 9.6644 9.7097 9.7097 10.2300 10.2300 10.2774 10.2774 11.7561 11.7561 12.7284 12.7284 13.0771 13.0771 14.2614 14.2614 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 0.9038 0.9038 0.2227 0.2227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3216 ( 3058 PWs) bands (ev): -11.1213 -11.1213 -11.1109 -11.1109 -11.0757 -11.0757 -11.0708 -11.0708 -10.0892 -10.0892 -10.0858 -10.0858 -10.0793 -10.0793 -10.0583 -10.0583 -10.0216 -10.0216 -10.0205 -10.0205 1.4310 1.4310 2.5037 2.5037 8.5847 8.5847 8.6720 8.6720 8.9343 8.9343 9.0362 9.0362 9.1451 9.1451 9.1807 9.1807 9.5060 9.5060 9.5095 9.5095 9.8620 9.8620 9.8664 9.8664 12.0139 12.0139 13.2864 13.2864 13.7274 13.7274 13.8660 13.8660 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 k = 0.0000 0.1650-0.0000 ( 3039 PWs) bands (ev): -11.1314 -11.1314 -11.1015 -11.1015 -11.0784 -11.0784 -11.0650 -11.0650 -10.1017 -10.1017 -10.0874 -10.0874 -10.0735 -10.0735 -10.0385 -10.0385 -10.0266 -10.0266 -10.0239 -10.0239 0.7822 0.7822 5.0559 5.0559 6.7926 6.7926 8.1382 8.1382 8.2289 8.2289 8.3377 8.3377 8.9755 8.9755 9.0887 9.0887 9.7608 9.7608 9.9449 9.9449 10.4740 10.4740 10.5343 10.5343 11.0970 11.0970 11.7616 11.7616 11.8398 11.8398 13.4632 13.4632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1608 ( 3057 PWs) bands (ev): -11.1285 -11.1285 -11.1043 -11.1043 -11.0772 -11.0772 -11.0662 -11.0662 -10.0970 -10.0970 -10.0865 -10.0865 -10.0775 -10.0775 -10.0437 -10.0437 -10.0245 -10.0245 -10.0218 -10.0218 1.0006 1.0006 4.0421 4.0421 7.5121 7.5121 8.2986 8.2986 8.4705 8.4705 8.6790 8.6790 9.0174 9.0174 9.1563 9.1563 9.5567 9.5567 9.7661 9.7661 10.1962 10.1962 10.2499 10.2499 11.4738 11.4738 11.8394 11.8394 12.2176 12.2176 13.3645 13.3645 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 0.9912 0.9912 0.6849 0.6849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3216 ( 3063 PWs) bands (ev): -11.1208 -11.1208 -11.1116 -11.1116 -11.0739 -11.0739 -11.0697 -11.0697 -10.0906 -10.0906 -10.0854 -10.0854 -10.0762 -10.0762 -10.0585 -10.0585 -10.0206 -10.0206 -10.0192 -10.0192 1.6479 1.6479 2.6942 2.6942 8.1502 8.1502 8.6404 8.6404 8.7192 8.7192 8.9381 8.9381 9.0738 9.0738 9.2299 9.2299 9.5090 9.5090 9.6044 9.6044 9.8373 9.8373 9.8784 9.8784 11.8781 11.8781 12.4701 12.4701 12.8977 12.8977 13.0984 13.0984 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 k = 0.0000 0.3299-0.0000 ( 3059 PWs) bands (ev): -11.1267 -11.1267 -11.1060 -11.1060 -11.0731 -11.0731 -11.0655 -11.0655 -10.0989 -10.0989 -10.0871 -10.0871 -10.0696 -10.0696 -10.0469 -10.0469 -10.0205 -10.0205 -10.0173 -10.0173 1.4538 1.4538 4.6766 4.6766 7.4524 7.4524 7.5738 7.5738 8.2825 8.2825 8.4606 8.4606 8.9248 8.9248 9.0498 9.0498 9.5228 9.5228 9.9589 9.9589 10.0237 10.0237 10.4673 10.4673 10.5276 10.5276 10.7541 10.7541 11.4436 11.4436 12.6106 12.6106 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 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 0.1608 ( 3055 PWs) bands (ev): -11.1247 -11.1247 -11.1080 -11.1080 -11.0723 -11.0723 -11.0658 -11.0658 -10.0978 -10.0978 -10.0827 -10.0827 -10.0735 -10.0735 -10.0497 -10.0497 -10.0205 -10.0205 -10.0164 -10.0164 1.6614 1.6614 4.2085 4.2085 6.9882 6.9882 7.9599 7.9599 8.3778 8.3778 8.6731 8.6731 9.0469 9.0469 9.2651 9.2651 9.4457 9.4457 9.8692 9.8692 9.9779 9.9779 10.1786 10.1786 10.5548 10.5548 11.3030 11.3030 11.5419 11.5419 12.1832 12.1832 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 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3216 ( 3065 PWs) bands (ev): -11.1195 -11.1195 -11.1132 -11.1132 -11.0700 -11.0700 -11.0674 -11.0674 -10.0927 -10.0927 -10.0840 -10.0840 -10.0706 -10.0706 -10.0586 -10.0586 -10.0185 -10.0185 -10.0164 -10.0164 2.2670 2.2670 3.1979 3.1979 7.1944 7.1944 7.7308 7.7308 8.6361 8.6361 8.9235 8.9235 8.9441 8.9441 9.3744 9.3744 9.5123 9.5123 9.7409 9.7409 9.8097 9.8097 9.9328 9.9328 10.7815 10.7815 11.1941 11.1941 12.1912 12.1912 12.8765 12.8765 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 k = 0.0000 0.4949-0.0000 ( 3056 PWs) bands (ev): -11.1213 -11.1213 -11.1113 -11.1113 -11.0687 -11.0687 -11.0660 -11.0660 -10.0960 -10.0960 -10.0890 -10.0890 -10.0630 -10.0630 -10.0551 -10.0551 -10.0147 -10.0147 -10.0131 -10.0131 2.4780 2.4780 3.8167 3.8167 6.6787 6.6787 8.3232 8.3232 8.4645 8.4645 8.5409 8.5409 9.1462 9.1462 9.3842 9.3842 9.4531 9.4531 9.6358 9.6358 9.9555 9.9555 10.0945 10.0945 10.4557 10.4557 10.5306 10.5306 10.5521 10.5521 11.7843 11.7843 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 k = 0.0000 0.4949 0.1608 ( 3071 PWs) bands (ev): -11.1205 -11.1205 -11.1121 -11.1121 -11.0683 -11.0683 -11.0656 -11.0656 -10.0983 -10.0983 -10.0806 -10.0806 -10.0688 -10.0688 -10.0550 -10.0550 -10.0172 -10.0172 -10.0119 -10.0119 2.6504 2.6504 3.8365 3.8365 6.3927 6.3927 7.7727 7.7727 8.4032 8.4032 8.5401 8.5401 9.1121 9.1121 9.4607 9.4607 9.6544 9.6544 9.6976 9.6976 9.8539 9.8539 10.1167 10.1167 10.3595 10.3595 10.4282 10.4282 10.8550 10.8550 12.1837 12.1837 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3216 ( 3062 PWs) bands (ev): -11.1180 -11.1180 -11.1147 -11.1147 -11.0671 -11.0671 -11.0657 -11.0657 -10.0940 -10.0940 -10.0829 -10.0829 -10.0667 -10.0667 -10.0583 -10.0583 -10.0172 -10.0172 -10.0140 -10.0140 3.1164 3.1164 3.6467 3.6467 6.2090 6.2090 6.7945 6.7945 8.6070 8.6070 8.8689 8.8689 8.8839 8.8839 9.3873 9.3873 9.6481 9.6481 9.7640 9.7640 9.8954 9.8954 10.0133 10.0133 10.1612 10.1612 10.2437 10.2437 11.6805 11.6805 12.9013 12.9013 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 0.9993 0.9993 0.7733 0.7733 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3055 PWs) bands (ev): -11.1281 -11.1281 -11.1046 -11.1046 -11.0746 -11.0746 -11.0653 -11.0653 -10.1001 -10.1001 -10.0861 -10.0861 -10.0718 -10.0718 -10.0437 -10.0437 -10.0225 -10.0225 -10.0192 -10.0192 1.2332 1.2332 4.8368 4.8368 7.2860 7.2860 7.9348 7.9348 8.1996 8.1996 8.2772 8.2772 8.9268 8.9268 8.9654 8.9654 9.5772 9.5772 10.0080 10.0080 10.0856 10.0856 10.4719 10.4719 10.5288 10.5288 10.9212 10.9212 11.6203 11.6203 13.7816 13.7816 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 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 0.1608 ( 3047 PWs) bands (ev): -11.1258 -11.1258 -11.1069 -11.1069 -11.0737 -11.0737 -11.0659 -11.0659 -10.0976 -10.0976 -10.0835 -10.0835 -10.0751 -10.0751 -10.0475 -10.0475 -10.0215 -10.0215 -10.0183 -10.0183 1.4449 1.4449 4.1919 4.1919 7.2516 7.2516 8.0921 8.0921 8.3076 8.3076 8.7340 8.7340 8.8972 8.8972 9.1850 9.1850 9.4792 9.4792 9.8640 9.8640 10.0450 10.0450 10.2066 10.2066 10.7057 10.7057 11.2005 11.2005 11.8709 11.8709 13.1914 13.1914 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 0.9812 0.9812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3216 ( 3068 PWs) bands (ev): -11.1199 -11.1199 -11.1127 -11.1127 -11.0711 -11.0711 -11.0680 -11.0680 -10.0922 -10.0922 -10.0843 -10.0843 -10.0721 -10.0721 -10.0584 -10.0584 -10.0190 -10.0190 -10.0174 -10.0174 2.0669 2.0669 3.0443 3.0443 7.5782 7.5782 8.0666 8.0666 8.5483 8.5483 8.8377 8.8377 8.9697 8.9697 9.3551 9.3551 9.5826 9.5826 9.6522 9.6522 9.8340 9.8340 9.9109 9.9109 11.2336 11.2336 11.5403 11.5403 12.0501 12.0501 12.2794 12.2794 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 k = 0.1429 0.4124-0.0000 ( 3060 PWs) bands (ev): -11.1232 -11.1232 -11.1095 -11.1095 -11.0697 -11.0697 -11.0658 -11.0658 -10.0988 -10.0988 -10.0854 -10.0854 -10.0689 -10.0689 -10.0487 -10.0487 -10.0173 -10.0173 -10.0140 -10.0140 2.0898 2.0898 4.3111 4.3111 6.9036 6.9036 8.0367 8.0367 8.1764 8.1764 8.2331 8.2331 8.9023 8.9023 9.3473 9.3473 9.4149 9.4149 9.7108 9.7108 10.1115 10.1115 10.3041 10.3041 10.4630 10.4630 10.5315 10.5315 11.1280 11.1280 12.7488 12.7488 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 0.0388 0.0388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1608 ( 3071 PWs) bands (ev): -11.1219 -11.1219 -11.1108 -11.1108 -11.0692 -11.0692 -11.0656 -11.0656 -10.0982 -10.0982 -10.0811 -10.0811 -10.0714 -10.0714 -10.0510 -10.0510 -10.0180 -10.0180 -10.0140 -10.0140 2.2802 2.2802 4.1506 4.1506 6.7717 6.7717 7.5247 7.5247 8.1336 8.1336 8.5774 8.5774 8.9256 8.9256 9.3802 9.3802 9.6581 9.6581 9.7534 9.7534 9.9596 9.9596 10.1515 10.1515 10.4269 10.4269 10.7691 10.7691 11.0387 11.0387 12.4719 12.4719 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3216 ( 3058 PWs) bands (ev): -11.1185 -11.1185 -11.1141 -11.1141 -11.0678 -11.0678 -11.0660 -11.0660 -10.0940 -10.0940 -10.0821 -10.0821 -10.0688 -10.0688 -10.0569 -10.0569 -10.0176 -10.0176 -10.0154 -10.0154 2.8191 2.8191 3.5650 3.5650 6.7513 6.7513 7.1838 7.1838 8.2781 8.2781 8.5836 8.5836 9.0491 9.0491 9.4008 9.4008 9.5533 9.5533 9.7313 9.7313 9.8756 9.8756 10.0076 10.0076 10.3918 10.3918 10.6309 10.6309 11.1727 11.1727 11.8105 11.8105 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 3060 PWs) bands (ev): -11.1197 -11.1197 -11.1130 -11.1130 -11.0674 -11.0674 -11.0660 -11.0660 -10.0981 -10.0981 -10.0859 -10.0859 -10.0675 -10.0675 -10.0499 -10.0499 -10.0149 -10.0149 -10.0120 -10.0120 3.0007 3.0007 3.5288 3.5288 6.3821 6.3821 8.0346 8.0346 8.1267 8.1267 8.8804 8.8804 8.9206 8.9206 9.2957 9.2957 9.7541 9.7541 9.8448 9.8448 9.9646 9.9646 10.2074 10.2074 10.4550 10.4550 10.4855 10.4855 10.5289 10.5289 12.0629 12.0629 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 0.9801 0.9801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1608 ( 3055 PWs) bands (ev): -11.1191 -11.1191 -11.1135 -11.1135 -11.0674 -11.0674 -11.0653 -11.0653 -10.0985 -10.0985 -10.0802 -10.0802 -10.0701 -10.0701 -10.0519 -10.0519 -10.0167 -10.0167 -10.0121 -10.0121 3.1347 3.1347 3.6221 3.6221 6.3006 6.3006 7.7153 7.7153 7.9483 7.9483 8.5727 8.5727 8.9938 8.9938 9.3768 9.3768 9.6780 9.6780 9.7987 9.7987 9.8953 9.8953 10.1677 10.1677 10.3410 10.3410 10.4058 10.4058 10.6373 10.6373 12.6385 12.6385 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 0.9989 0.9989 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3216 ( 3056 PWs) bands (ev): -11.1175 -11.1175 -11.1149 -11.1149 -11.0666 -11.0666 -11.0650 -11.0650 -10.0947 -10.0947 -10.0807 -10.0807 -10.0681 -10.0681 -10.0556 -10.0556 -10.0172 -10.0172 -10.0146 -10.0146 3.4639 3.4639 3.7050 3.7050 6.2154 6.2154 6.7477 6.7477 8.1270 8.1270 8.4510 8.4510 9.1296 9.1296 9.3355 9.3355 9.5653 9.5653 9.8129 9.8129 9.8563 9.8563 9.9294 9.9294 10.2106 10.2106 10.2309 10.2309 11.0122 11.0122 11.6681 11.6681 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 0.9750 0.9750 0.8975 0.8975 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 3059 PWs) bands (ev): -11.1196 -11.1196 -11.1133 -11.1133 -11.0671 -11.0671 -11.0657 -11.0657 -10.0999 -10.0999 -10.0829 -10.0829 -10.0715 -10.0715 -10.0451 -10.0451 -10.0163 -10.0163 -10.0116 -10.0116 3.0037 3.0037 3.8532 3.8532 6.0081 6.0081 7.7428 7.7428 7.9197 7.9197 8.8518 8.8518 8.9775 8.9775 9.1914 9.1914 9.7809 9.7809 9.9972 9.9972 10.1709 10.1709 10.2137 10.2137 10.4636 10.4636 10.5231 10.5231 11.1168 11.1168 12.2331 12.2331 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 0.9986 0.9986 0.9688 0.9688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1608 ( 3062 PWs) bands (ev): -11.1189 -11.1189 -11.1137 -11.1137 -11.0672 -11.0672 -11.0650 -11.0650 -10.0987 -10.0987 -10.0802 -10.0802 -10.0714 -10.0714 -10.0482 -10.0482 -10.0168 -10.0168 -10.0131 -10.0131 3.1454 3.1454 3.8797 3.8797 6.2305 6.2305 7.3420 7.3420 7.7035 7.7035 8.8618 8.8618 8.9722 8.9722 9.2024 9.2024 9.6688 9.6688 9.8042 9.8042 9.9646 9.9646 10.1811 10.1811 10.4190 10.4190 10.5383 10.5383 10.8302 10.8302 11.4749 11.4749 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 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3216 ( 3056 PWs) bands (ev): -11.1174 -11.1174 -11.1147 -11.1147 -11.0666 -11.0666 -11.0646 -11.0646 -10.0953 -10.0953 -10.0779 -10.0779 -10.0705 -10.0705 -10.0532 -10.0532 -10.0173 -10.0173 -10.0159 -10.0159 3.4991 3.4991 3.8176 3.8176 6.7159 6.7159 6.8502 6.8502 7.4201 7.4201 8.1478 8.1478 9.1748 9.1748 9.3213 9.3213 9.4165 9.4165 9.7700 9.7700 9.8354 9.8354 9.9097 9.9097 10.3551 10.3551 10.4675 10.4675 10.6779 10.6779 10.9521 10.9521 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.2604 ev ! total energy = -448.18479550 Ry Harris-Foulkes estimate = -448.18479550 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -106.47546063 Ry hartree contribution = 93.90050811 Ry xc contribution = -157.55204594 Ry ewald contribution = -278.05757468 Ry smearing contrib. (-TS) = -0.00022235 Ry convergence has been achieved in 10 iterations Writing output data file FeSn.save init_run : 1.06s CPU 1.12s WALL ( 1 calls) electrons : 23.23s CPU 23.78s WALL ( 1 calls) Called by init_run: wfcinit : 0.76s CPU 0.77s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 19.12s CPU 19.55s WALL ( 10 calls) sum_band : 3.46s CPU 3.50s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 0.64s CPU 0.65s WALL ( 11 calls) mix_rho : 0.01s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 504 calls) cegterg : 18.26s CPU 18.54s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.06s CPU 1.00s WALL ( 240 calls) addusdens : 0.29s CPU 0.28s WALL ( 10 calls) Called by *egterg: h_psi : 11.60s CPU 11.77s WALL ( 959 calls) s_psi : 0.79s CPU 0.80s WALL ( 959 calls) g_psi : 0.02s CPU 0.02s WALL ( 695 calls) cdiaghg : 5.06s CPU 5.07s WALL ( 935 calls) cegterg:over : 0.50s CPU 0.48s WALL ( 695 calls) cegterg:upda : 0.37s CPU 0.38s WALL ( 695 calls) cegterg:last : 0.14s CPU 0.15s WALL ( 240 calls) cdiaghg:chol : 0.34s CPU 0.29s WALL ( 935 calls) cdiaghg:inve : 0.19s CPU 0.18s WALL ( 935 calls) cdiaghg:para : 0.27s CPU 0.30s WALL ( 1870 calls) Called by h_psi: h_psi:vloc : 9.85s CPU 9.99s WALL ( 959 calls) h_psi:vnl : 1.72s CPU 1.76s WALL ( 959 calls) add_vuspsi : 0.95s CPU 0.94s WALL ( 959 calls) General routines calbec : 1.01s CPU 1.05s WALL ( 1199 calls) fft : 0.05s CPU 0.06s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 10.90s CPU 11.11s WALL ( 159324 calls) interpolate : 0.02s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 4.58s CPU 4.70s WALL ( 159733 calls) PWSCF : 26.99s CPU 28.53s WALL This run was terminated on: 18:23:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=