Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:55:54 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 28 8 1447 977 148 Max 38 29 9 1450 1001 153 Sum 2693 2077 593 104295 71015 10827 bravais-lattice index = 14 lattice parameter (alat) = 11.8934 a.u. unit-cell volume = 1682.3433 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.893368 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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) Te 6.00 127.60000 Te( 1.00) 24 Sym. Ops., with inversion, found (18 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) 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 =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 17 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(17) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 1 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 21 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(21) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) double point group T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 4S6 -4S6 G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 4S6 -4S6 G_5+ 0.00 0.00 G_6+ -0.87 0.87 G_7+ 0.87 -0.87 G_5- 0.00 0.00 G_6- 0.87 -0.87 G_7- -0.87 0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 104295 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 71015 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 264, 96) NL pseudopotentials 0.82 Mb ( 132, 408) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1449) G-vector shells 0.00 Mb ( 456) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.55 Mb ( 264, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 1.20 Mb ( 408, 2, 96) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 79.99612, renormalised to 80.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 44.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 9.0 secs total energy = -470.99126154 Ry Harris-Foulkes estimate = -473.72282506 Ry estimated scf accuracy < 3.27471594 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-03, avg # of iterations = 6.4 total cpu time spent up to now is 17.1 secs total energy = -467.06089525 Ry Harris-Foulkes estimate = -484.35788402 Ry estimated scf accuracy < 85.76605653 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-03, avg # of iterations = 3.9 total cpu time spent up to now is 24.0 secs total energy = -473.37658801 Ry Harris-Foulkes estimate = -473.42399759 Ry estimated scf accuracy < 0.11722142 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 3.9 total cpu time spent up to now is 29.8 secs total energy = -473.36297776 Ry Harris-Foulkes estimate = -473.46356912 Ry estimated scf accuracy < 0.49231322 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 3.2 total cpu time spent up to now is 34.6 secs total energy = -473.41316027 Ry Harris-Foulkes estimate = -473.41538805 Ry estimated scf accuracy < 0.00975855 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 3.8 total cpu time spent up to now is 39.7 secs total energy = -473.41536543 Ry Harris-Foulkes estimate = -473.41545374 Ry estimated scf accuracy < 0.00037886 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-07, avg # of iterations = 4.0 total cpu time spent up to now is 45.2 secs total energy = -473.41549048 Ry Harris-Foulkes estimate = -473.41549278 Ry estimated scf accuracy < 0.00000653 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-09, avg # of iterations = 4.2 total cpu time spent up to now is 51.9 secs total energy = -473.41549459 Ry Harris-Foulkes estimate = -473.41549503 Ry estimated scf accuracy < 0.00000119 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 2.2 total cpu time spent up to now is 56.0 secs total energy = -473.41549465 Ry Harris-Foulkes estimate = -473.41549471 Ry estimated scf accuracy < 0.00000024 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-10, avg # of iterations = 3.0 total cpu time spent up to now is 60.6 secs total energy = -473.41549470 Ry Harris-Foulkes estimate = -473.41549471 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 1.0 total cpu time spent up to now is 64.2 secs total energy = -473.41549470 Ry Harris-Foulkes estimate = -473.41549471 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-11, avg # of iterations = 3.0 total cpu time spent up to now is 68.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8829 PWs) bands (ev): -4.3153 -4.3153 -2.1122 -2.1122 -2.1122 -2.1122 -2.1032 -2.1032 -1.0412 -1.0412 -1.0412 -1.0412 -1.0370 -1.0370 0.4283 0.4283 4.3802 4.3802 4.4221 4.4221 4.4221 4.4221 4.8608 4.8608 5.0333 5.0333 5.0333 5.0333 5.1055 5.1055 5.6015 5.6015 5.6015 5.6015 5.7304 5.7304 5.7304 5.7304 6.9206 6.9206 7.1144 7.1144 7.1144 7.1144 7.2755 7.2755 7.5532 7.5532 7.5532 7.5532 8.3282 8.3282 8.5194 8.5194 8.5194 8.5194 9.0899 9.0899 9.1140 9.1140 9.1140 9.1140 9.2842 9.2842 9.2842 9.2842 9.4023 9.4023 9.4023 9.4023 9.4366 9.4366 9.6048 9.6048 9.6883 9.6883 9.6883 9.6883 9.6953 9.6953 9.8029 9.8029 10.6040 10.6040 10.6040 10.6040 10.6193 10.6193 12.2923 12.2923 12.2950 12.2950 12.2950 12.2950 12.4086 12.4086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9997 0.9997 0.9995 0.9995 0.4413 0.4413 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 0.2500 ( 8858 PWs) bands (ev): -4.1135 -4.1135 -2.7026 -2.7026 -2.0752 -2.0752 -2.0688 -2.0688 -0.9449 -0.9449 -0.8967 -0.8967 -0.7758 -0.7758 0.1165 0.1165 4.0176 4.0176 4.1501 4.1501 4.2089 4.2089 4.5522 4.5522 4.9025 4.9025 4.9567 4.9567 5.5452 5.5452 5.9492 5.9492 6.0993 6.0993 6.1998 6.1998 6.3842 6.3842 6.7531 6.7531 6.9498 6.9498 7.1356 7.1356 7.4024 7.4024 7.5884 7.5884 7.7319 7.7319 8.0459 8.0459 8.1924 8.1924 8.7321 8.7321 9.0357 9.0357 9.1848 9.1848 9.2586 9.2586 9.3241 9.3241 9.3545 9.3545 9.4275 9.4275 9.4411 9.4411 9.4699 9.4699 9.5919 9.5919 9.6686 9.6686 9.7087 9.7087 9.7424 9.7424 10.3090 10.3090 10.6289 10.6289 10.6781 10.6781 10.8121 10.8121 11.9044 11.9044 12.0538 12.0538 12.3114 12.3114 12.4210 12.4211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9987 0.9987 0.9854 0.9854 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 0.0000-0.5000 ( 8858 PWs) bands (ev): -3.5362 -3.5362 -3.5362 -3.5362 -2.0339 -2.0339 -2.0339 -2.0339 -0.7560 -0.7560 -0.7560 -0.7560 -0.4683 -0.4683 -0.4683 -0.4683 3.7437 3.7437 3.7437 3.7437 4.4795 4.4795 4.4795 4.4795 4.8049 4.8049 4.8049 4.8049 5.9896 5.9896 5.9896 5.9896 6.2292 6.2292 6.2292 6.2292 7.0477 7.0477 7.0477 7.0477 7.2795 7.2795 7.2795 7.2795 7.5435 7.5435 7.5435 7.5435 7.8994 7.8994 7.8994 7.8994 8.1696 8.1696 8.1696 8.1696 9.0157 9.0157 9.0157 9.0157 9.3437 9.3437 9.3437 9.3437 9.4238 9.4238 9.4238 9.4238 9.4561 9.4561 9.4561 9.4561 9.6604 9.6604 9.6604 9.6604 9.7556 9.7556 9.7556 9.7556 10.7655 10.7655 10.7655 10.7655 10.9772 10.9772 10.9772 10.9772 11.6475 11.6475 11.6475 11.6475 12.0740 12.0740 12.0740 12.0740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9623 0.9623 0.9623 0.9623 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 0.2500 0.2500 ( 8862 PWs) bands (ev): -3.9166 -3.9166 -2.5800 -2.5800 -2.5742 -2.5742 -2.1020 -2.1020 -0.9215 -0.9215 -0.7675 -0.7675 -0.6683 -0.6683 -0.1243 -0.1243 3.8521 3.8521 3.9498 3.9498 4.3466 4.3466 4.6975 4.6975 4.8523 4.8523 5.1251 5.1251 5.2829 5.2829 5.7800 5.7800 6.2277 6.2277 6.5237 6.5237 6.8612 6.8612 6.9761 6.9761 7.0449 7.0449 7.3344 7.3344 7.4800 7.4800 7.6753 7.6753 7.7875 7.7875 8.0445 8.0445 8.1610 8.1610 8.7866 8.7866 9.0979 9.0979 9.1362 9.1362 9.2271 9.2271 9.2834 9.2834 9.3213 9.3213 9.3606 9.3606 9.4272 9.4272 9.4915 9.4915 9.6108 9.6108 9.6327 9.6327 9.6988 9.6988 9.7313 9.7313 10.4312 10.4312 10.7458 10.7458 10.8129 10.8129 11.0989 11.0989 11.3602 11.3602 11.6424 11.6424 12.1595 12.1595 12.2329 12.2329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9935 0.9935 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 0.2500-0.5000 ( 8888 PWs) bands (ev): -3.3577 -3.3577 -3.3577 -3.3577 -2.2980 -2.2980 -2.2980 -2.2980 -0.7162 -0.7162 -0.7162 -0.7162 -0.5544 -0.5544 -0.5544 -0.5544 4.1303 4.1303 4.1303 4.1303 4.2320 4.2320 4.2320 4.2320 4.5505 4.5505 4.5505 4.5505 6.1094 6.1094 6.1094 6.1094 6.7354 6.7354 6.7354 6.7354 7.0426 7.0426 7.0426 7.0426 7.3375 7.3375 7.3375 7.3375 7.4880 7.4880 7.4880 7.4880 8.0779 8.0779 8.0779 8.0779 8.3620 8.3620 8.3620 8.3620 8.9641 8.9641 8.9641 8.9641 9.1633 9.1633 9.1633 9.1633 9.3789 9.3789 9.3789 9.3789 9.4427 9.4427 9.4427 9.4427 9.6569 9.6569 9.6569 9.6569 9.6974 9.6974 9.6974 9.6974 10.7767 10.7767 10.7767 10.7767 10.8923 10.8923 10.8923 10.8923 11.5920 11.5920 11.5920 11.5920 11.7199 11.7199 11.7199 11.7199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 8868 PWs) bands (ev): -2.8756 -2.8756 -2.8756 -2.8756 -2.8732 -2.8732 -2.8732 -2.8732 -0.6437 -0.6437 -0.6437 -0.6437 -0.6381 -0.6381 -0.6381 -0.6381 3.9135 3.9135 3.9135 3.9135 3.9595 3.9595 3.9595 3.9595 5.7192 5.7192 5.7192 5.7192 5.7727 5.7727 5.7727 5.7727 6.8335 6.8335 6.8335 6.8335 6.8803 6.8803 6.8803 6.8803 7.5619 7.5619 7.5619 7.5619 7.6599 7.6599 7.6599 7.6599 8.0334 8.0334 8.0334 8.0334 8.1089 8.1089 8.1089 8.1089 9.0753 9.0753 9.0753 9.0753 9.1027 9.1027 9.1027 9.1027 9.4674 9.4674 9.4674 9.4674 9.4818 9.4818 9.4818 9.4818 9.6214 9.6214 9.6214 9.6214 9.6435 9.6435 9.6435 9.6435 11.0302 11.0302 11.0302 11.0302 11.0779 11.0779 11.0779 11.0779 11.3308 11.3308 11.3308 11.3308 11.3982 11.3982 11.3982 11.3982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2500 0.2500 ( 8862 PWs) bands (ev): -3.7257 -3.7257 -2.5185 -2.5185 -2.4742 -2.4742 -2.4697 -2.4697 -0.9281 -0.9281 -0.9247 -0.9247 -0.5667 -0.5667 -0.3668 -0.3668 3.9491 3.9491 4.0691 4.0691 4.0796 4.0796 4.8357 4.8357 5.1619 5.1619 5.3126 5.3126 5.4151 5.4151 5.8942 5.8942 6.0972 6.0972 6.5930 6.5930 6.7147 6.7147 7.0555 7.0555 7.2927 7.2927 7.3584 7.3584 7.6825 7.6825 7.7782 7.7782 7.8164 7.8164 7.9207 7.9207 8.3523 8.3523 8.5055 8.5055 9.1135 9.1135 9.1409 9.1409 9.1725 9.1725 9.2108 9.2108 9.2269 9.2269 9.2549 9.2549 9.5131 9.5131 9.5259 9.5259 9.5705 9.5705 9.6301 9.6301 9.6767 9.6767 9.6946 9.6946 10.6291 10.6291 11.0715 11.0715 11.0929 11.0929 11.1148 11.1148 11.3934 11.3934 11.4946 11.4946 11.5209 11.5209 12.1721 12.1721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 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 = 0.2500 0.2500-0.5000 ( 8862 PWs) bands (ev): -3.1929 -3.1929 -3.1917 -3.1917 -2.3836 -2.3836 -2.3807 -2.3807 -0.9734 -0.9734 -0.9694 -0.9694 -0.5951 -0.5951 -0.5915 -0.5915 3.9692 3.9692 3.9894 3.9894 4.5054 4.5054 4.5724 4.5724 5.0248 5.0248 5.0571 5.0571 6.1150 6.1150 6.2543 6.2543 6.5567 6.5567 6.5947 6.5947 6.9359 6.9359 7.0206 7.0206 7.2809 7.2809 7.3440 7.3440 7.6766 7.6766 7.7251 7.7251 7.8977 7.8977 7.9174 7.9174 8.3041 8.3041 8.4053 8.4053 9.0143 9.0143 9.0257 9.0257 9.1449 9.1449 9.1483 9.1483 9.2205 9.2205 9.2364 9.2364 9.3841 9.3841 9.4444 9.4444 9.5687 9.5687 9.5858 9.5858 9.6827 9.6827 9.6874 9.6874 10.8122 10.8122 10.8438 10.8438 11.2117 11.2117 11.2261 11.2261 11.3122 11.3122 11.3548 11.3548 11.9497 11.9498 11.9759 11.9759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9997 0.9997 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 = 0.2500-0.5000-0.5000 ( 8884 PWs) bands (ev): -2.7693 -2.7693 -2.7691 -2.7691 -2.7684 -2.7684 -2.7646 -2.7646 -0.9076 -0.9076 -0.9061 -0.9061 -0.9056 -0.9056 -0.8983 -0.8983 4.2432 4.2432 4.3084 4.3084 4.3170 4.3170 4.3390 4.3390 5.7207 5.7207 5.7977 5.7977 5.8033 5.8033 5.8606 5.8606 6.8329 6.8329 6.8490 6.8490 6.9228 6.9228 7.0461 7.0461 7.4551 7.4551 7.4941 7.4941 7.5462 7.5462 7.6135 7.6135 8.0277 8.0277 8.0800 8.0800 8.0972 8.0972 8.1025 8.1025 9.0031 9.0031 9.0082 9.0082 9.0404 9.0404 9.0448 9.0448 9.2646 9.2646 9.2755 9.2755 9.2866 9.2866 9.3100 9.3100 9.5203 9.5203 9.5462 9.5462 9.5505 9.5505 9.5747 9.5747 10.8443 10.8443 10.8520 10.8520 10.8681 10.8681 10.8726 10.8726 11.6294 11.6294 11.6821 11.6821 11.7676 11.7676 11.8080 11.8080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000-0.5000 ( 9008 PWs) bands (ev): -2.6357 -2.6357 -2.6357 -2.6357 -2.6357 -2.6357 -2.6292 -2.6292 -1.1804 -1.1804 -1.1804 -1.1804 -1.1804 -1.1804 -1.1711 -1.1711 4.6260 4.6260 4.7680 4.7680 4.7680 4.7680 4.7680 4.7680 5.6115 5.6115 5.7680 5.7680 5.7680 5.7680 5.7680 5.7680 6.7598 6.7598 6.7598 6.7598 6.7598 6.7598 6.9534 6.9534 7.6142 7.6142 7.6142 7.6142 7.6142 7.6142 7.9962 7.9962 8.2750 8.2750 8.4775 8.4775 8.4775 8.4775 8.4775 8.4775 8.6887 8.6887 8.7055 8.7055 8.7055 8.7055 8.7055 8.7055 9.0210 9.0210 9.0210 9.0210 9.0210 9.0210 9.0396 9.0396 9.4149 9.4149 9.4563 9.4563 9.4563 9.4563 9.4563 9.4563 10.6202 10.6202 10.6202 10.6202 10.6202 10.6202 10.6343 10.6343 11.8025 11.8025 11.8025 11.8025 11.8025 11.8025 11.9730 11.9731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 8888 PWs) bands (ev): -3.3590 -3.3590 -3.3579 -3.3579 -2.2929 -2.2929 -2.2897 -2.2897 -0.8270 -0.8270 -0.8221 -0.8221 -0.4388 -0.4388 -0.4346 -0.4346 3.6323 3.6323 3.6372 3.6372 4.5093 4.5093 4.6773 4.6773 5.1017 5.1017 5.1217 5.1217 5.4951 5.4951 5.7554 5.7554 6.7296 6.7296 6.7400 6.7400 6.7963 6.7963 7.0295 7.0295 7.2833 7.2833 7.4230 7.4230 7.6810 7.6810 7.7266 7.7266 7.8601 7.8601 7.9200 7.9200 8.2572 8.2572 8.3303 8.3303 9.1256 9.1256 9.1321 9.1321 9.2061 9.2061 9.2150 9.2150 9.3416 9.3416 9.3529 9.3529 9.4251 9.4251 9.4636 9.4636 9.6324 9.6324 9.6502 9.6502 9.7032 9.7032 9.7131 9.7131 10.7024 10.7024 10.7467 10.7467 11.2148 11.2148 11.2217 11.2217 11.5307 11.5307 11.5553 11.5553 11.8742 11.8742 11.9808 11.9808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9983 0.9983 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 the Fermi energy is 9.7997 ev ! total energy = -473.41549471 Ry Harris-Foulkes estimate = -473.41549471 Ry estimated scf accuracy < 1.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 9.00085970 Ry hartree contribution = 64.62163084 Ry xc contribution = -256.73803334 Ry ewald contribution = -290.29985859 Ry smearing contrib. (-TS) = -0.00009332 Ry convergence has been achieved in 12 iterations Writing output data file FeTe2.save init_run : 2.23s CPU 2.35s WALL ( 1 calls) electrons : 63.56s CPU 64.27s WALL ( 1 calls) Called by init_run: wfcinit : 1.78s CPU 1.83s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 53.82s CPU 54.39s WALL ( 12 calls) sum_band : 7.99s CPU 8.09s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.04s CPU 0.05s WALL ( 13 calls) newd : 1.74s CPU 1.75s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 275 calls) cegterg : 51.79s CPU 52.33s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.90s CPU 1.91s WALL ( 132 calls) addusdens : 0.43s CPU 0.43s WALL ( 12 calls) Called by *egterg: h_psi : 32.35s CPU 32.79s WALL ( 596 calls) s_psi : 4.08s CPU 4.07s WALL ( 596 calls) g_psi : 0.03s CPU 0.04s WALL ( 453 calls) cdiaghg : 12.86s CPU 12.87s WALL ( 585 calls) cegterg:over : 1.78s CPU 1.80s WALL ( 453 calls) cegterg:upda : 1.06s CPU 1.10s WALL ( 453 calls) cegterg:last : 0.43s CPU 0.47s WALL ( 140 calls) cdiaghg:chol : 0.58s CPU 0.54s WALL ( 585 calls) cdiaghg:inve : 0.34s CPU 0.37s WALL ( 585 calls) cdiaghg:para : 0.79s CPU 0.81s WALL ( 1170 calls) Called by h_psi: h_psi:vloc : 25.60s CPU 26.01s WALL ( 596 calls) h_psi:vnl : 6.68s CPU 6.72s WALL ( 596 calls) add_vuspsi : 3.80s CPU 3.77s WALL ( 596 calls) General routines calbec : 3.88s CPU 3.98s WALL ( 728 calls) fft : 0.16s CPU 0.14s WALL ( 387 calls) ffts : 0.01s CPU 0.03s WALL ( 100 calls) fftw : 29.10s CPU 29.68s WALL ( 171720 calls) interpolate : 0.06s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 20.24s CPU 20.81s WALL ( 172207 calls) PWSCF : 1m10.09s CPU 1m11.77s WALL This run was terminated on: 20:57: 6 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=