Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:45:49 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 26 7 1483 885 133 Max 38 27 8 1490 899 140 Sum 2733 1941 553 107111 64229 9795 bravais-lattice index = 14 lattice parameter (alat) = 12.0451 a.u. unit-cell volume = 1747.5624 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 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)= 12.045113 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 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 PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Te 6.00 127.60000 Te( 1.00) Ni 10.00 58.69340 Ni( 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: 107111 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 64229 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 236, 106) NL pseudopotentials 0.73 Mb ( 118, 408) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1486) G-vector shells 0.00 Mb ( 434) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.53 Mb ( 236, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 1.32 Mb ( 408, 2, 106) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 87.99726, renormalised to 88.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 44.7 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 10.1 secs total energy = -627.02661944 Ry Harris-Foulkes estimate = -631.41411230 Ry estimated scf accuracy < 5.05160862 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-03, avg # of iterations = 6.3 total cpu time spent up to now is 19.5 secs total energy = -616.53843825 Ry Harris-Foulkes estimate = -649.76104750 Ry estimated scf accuracy < 183.96491438 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-03, avg # of iterations = 3.8 total cpu time spent up to now is 27.8 secs total energy = -630.77085349 Ry Harris-Foulkes estimate = -630.81081060 Ry estimated scf accuracy < 0.46349220 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-04, avg # of iterations = 1.1 total cpu time spent up to now is 32.0 secs total energy = -630.71783970 Ry Harris-Foulkes estimate = -630.78061771 Ry estimated scf accuracy < 0.26850560 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 36.2 secs total energy = -630.74299865 Ry Harris-Foulkes estimate = -630.74459975 Ry estimated scf accuracy < 0.00374781 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-06, avg # of iterations = 4.3 total cpu time spent up to now is 44.6 secs total energy = -630.74596614 Ry Harris-Foulkes estimate = -630.74605163 Ry estimated scf accuracy < 0.00019757 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 3.0 total cpu time spent up to now is 50.8 secs total energy = -630.74581567 Ry Harris-Foulkes estimate = -630.74609401 Ry estimated scf accuracy < 0.00119376 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 2.9 total cpu time spent up to now is 56.4 secs total energy = -630.74596844 Ry Harris-Foulkes estimate = -630.74600154 Ry estimated scf accuracy < 0.00017311 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 1.0 total cpu time spent up to now is 60.7 secs total energy = -630.74598413 Ry Harris-Foulkes estimate = -630.74598414 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-11, avg # of iterations = 4.9 total cpu time spent up to now is 70.1 secs total energy = -630.74598493 Ry Harris-Foulkes estimate = -630.74598515 Ry estimated scf accuracy < 0.00000162 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-11, avg # of iterations = 3.0 total cpu time spent up to now is 76.8 secs total energy = -630.74598499 Ry Harris-Foulkes estimate = -630.74598501 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-11, avg # of iterations = 1.0 total cpu time spent up to now is 80.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8121 PWs) bands (ev): -4.5958 -4.5958 -2.4799 -2.4799 -2.4799 -2.4799 -2.4715 -2.4715 -1.4732 -1.4732 -1.4732 -1.4732 -1.4697 -1.4697 -0.1306 -0.1306 4.0228 4.0228 4.0476 4.0476 4.0476 4.0476 4.4257 4.4257 4.4861 4.4861 4.5927 4.5927 4.5927 4.5927 4.9492 4.9492 4.9492 4.9492 5.2734 5.2734 5.2734 5.2734 6.3327 6.3327 6.3874 6.3874 6.3874 6.3874 6.6014 6.6014 6.6776 6.6776 6.6776 6.6776 7.7067 7.7067 7.7258 7.7258 7.7581 7.7581 7.7581 7.7581 7.8326 7.8326 7.8326 7.8326 7.9153 7.9153 7.9153 7.9153 7.9170 7.9170 7.9345 7.9345 7.9345 7.9345 8.0650 8.0650 8.1614 8.1614 8.1614 8.1614 8.1706 8.1706 8.8871 8.8871 8.8871 8.8871 8.9156 8.9156 9.3521 9.3521 10.6949 10.6949 10.6999 10.6999 10.6999 10.6999 11.7182 11.7182 11.7325 11.7325 11.7325 11.7325 12.5032 12.5032 12.5032 12.5032 13.8878 13.8878 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 8049 PWs) bands (ev): -4.4026 -4.4026 -3.0487 -3.0487 -2.4470 -2.4470 -2.4414 -2.4414 -1.3814 -1.3814 -1.3371 -1.3371 -1.2203 -1.2203 -0.4072 -0.4072 3.5810 3.5810 3.6697 3.6697 3.8756 3.8756 4.1538 4.1538 4.4142 4.4142 4.5161 4.5161 4.9066 4.9066 5.4331 5.4331 5.6085 5.6085 5.6827 5.6827 5.8701 5.8701 6.1664 6.1664 6.3100 6.3100 6.4407 6.4407 6.6339 6.6339 6.7305 6.7305 6.9376 6.9376 7.2266 7.2266 7.2973 7.2973 7.7067 7.7067 7.7532 7.7532 7.8217 7.8217 7.8735 7.8735 7.9051 7.9051 7.9320 7.9320 7.9930 7.9930 8.0163 8.0163 8.0881 8.0881 8.1395 8.1395 8.1901 8.1901 8.3113 8.3113 8.4441 8.4441 8.9540 8.9540 8.9917 8.9917 9.0261 9.0261 9.5817 9.5817 10.4955 10.4955 10.7730 10.7730 11.0064 11.0064 11.0308 11.0308 11.3508 11.3508 11.7225 11.7225 11.9577 11.9577 12.1800 12.1800 14.0222 14.0222 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 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 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 8008 PWs) bands (ev): -3.8491 -3.8491 -3.8491 -3.8491 -2.4107 -2.4107 -2.4107 -2.4107 -1.2018 -1.2018 -1.2018 -1.2018 -0.9387 -0.9387 -0.9387 -0.9387 3.2811 3.2811 3.2811 3.2811 4.0897 4.0897 4.0897 4.0897 4.3601 4.3601 4.3601 4.3601 5.5160 5.5160 5.5160 5.5160 5.7385 5.7385 5.7385 5.7385 6.3247 6.3247 6.3247 6.3247 6.5987 6.5987 6.5987 6.5987 6.7450 6.7450 6.7450 6.7450 6.9951 6.9951 6.9951 6.9951 7.3923 7.3923 7.3923 7.3923 7.7352 7.7352 7.7352 7.7352 7.9053 7.9053 7.9053 7.9053 7.9913 7.9913 7.9913 7.9913 8.0458 8.0458 8.0458 8.0458 8.2121 8.2121 8.2121 8.2121 8.2901 8.2901 8.2901 8.2901 9.2417 9.2417 9.2417 9.2417 9.5662 9.5662 9.5662 9.5662 10.2821 10.2821 10.2821 10.2821 10.9907 10.9907 10.9907 10.9907 11.3691 11.3691 11.3691 11.3691 11.7674 11.7674 11.7674 11.7674 13.8092 13.8092 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 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 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 8040 PWs) bands (ev): -4.2140 -4.2140 -2.9328 -2.9328 -2.9272 -2.9272 -2.4756 -2.4756 -1.3593 -1.3593 -1.2127 -1.2127 -1.1201 -1.1201 -0.6235 -0.6235 3.4269 3.4269 3.5588 3.5588 3.9626 3.9626 4.1768 4.1768 4.4165 4.4165 4.6219 4.6219 4.7631 4.7631 5.2865 5.2865 5.7313 5.7313 5.9720 5.9720 6.2521 6.2521 6.3384 6.3384 6.3762 6.3762 6.6418 6.6418 6.6907 6.6907 6.8489 6.8489 7.0307 7.0307 7.2064 7.2064 7.3284 7.3284 7.7369 7.7369 7.7628 7.7628 7.8183 7.8183 7.8599 7.8599 7.9029 7.9029 7.9215 7.9215 7.9800 7.9800 8.0463 8.0463 8.0724 8.0724 8.1514 8.1514 8.2244 8.2244 8.3040 8.3040 8.4075 8.4075 9.0337 9.0337 9.1696 9.1696 9.2762 9.2762 9.9042 9.9042 10.0099 10.0099 10.2627 10.2627 10.6642 10.6642 10.9517 10.9517 11.2186 11.2186 11.5107 11.5107 11.7432 11.7432 12.1815 12.1815 13.6546 13.6546 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3121 0.3121 0.0002 0.0002 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 ( 8060 PWs) bands (ev): -3.6787 -3.6787 -3.6787 -3.6787 -2.6652 -2.6652 -2.6652 -2.6652 -1.1652 -1.1652 -1.1652 -1.1652 -1.0157 -1.0157 -1.0157 -1.0157 3.6721 3.6721 3.6721 3.6721 3.8203 3.8203 3.8203 3.8203 4.1240 4.1240 4.1240 4.1240 5.5776 5.5776 5.5776 5.5776 6.1441 6.1441 6.1441 6.1441 6.3809 6.3809 6.3809 6.3809 6.6448 6.6448 6.6448 6.6448 6.7311 6.7311 6.7311 6.7311 7.3280 7.3280 7.3280 7.3280 7.4970 7.4970 7.4970 7.4970 7.7080 7.7080 7.7080 7.7080 7.8708 7.8708 7.8708 7.8708 7.9517 7.9517 7.9517 7.9517 8.0431 8.0431 8.0431 8.0431 8.2043 8.2043 8.2043 8.2043 8.2808 8.2808 8.2808 8.2808 9.3337 9.3337 9.3337 9.3337 9.4293 9.4293 9.4293 9.4293 10.1605 10.1605 10.1605 10.1605 10.3597 10.3597 10.3597 10.3597 11.2759 11.2759 11.2759 11.2759 11.9931 11.9931 11.9931 11.9931 13.9342 13.9343 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 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 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 8020 PWs) bands (ev): -3.2183 -3.2183 -3.2183 -3.2183 -3.2160 -3.2160 -3.2160 -3.2160 -1.0979 -1.0979 -1.0979 -1.0979 -1.0930 -1.0930 -1.0930 -1.0930 3.4991 3.4991 3.4991 3.4991 3.5533 3.5533 3.5533 3.5533 5.1946 5.1946 5.1946 5.1946 5.2525 5.2525 5.2525 5.2525 6.2521 6.2521 6.2521 6.2521 6.2741 6.2741 6.2741 6.2741 6.8656 6.8656 6.8656 6.8656 6.8882 6.8882 6.8882 6.8882 7.2080 7.2080 7.2080 7.2080 7.2356 7.2356 7.2356 7.2356 7.7878 7.7878 7.7878 7.7878 7.8084 7.8084 7.8084 7.8084 8.0422 8.0422 8.0422 8.0422 8.0509 8.0509 8.0509 8.0509 8.2638 8.2638 8.2638 8.2638 8.2827 8.2827 8.2827 8.2827 9.6670 9.6670 9.6670 9.6670 9.7280 9.7280 9.7280 9.7280 9.9208 9.9208 9.9208 9.9208 9.9387 9.9387 9.9387 9.9387 11.3442 11.3442 11.3442 11.3442 11.4600 11.4600 11.4600 11.4600 13.7096 13.7096 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1181 0.1181 0.1181 0.1181 0.0346 0.0346 0.0346 0.0346 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 ( 8024 PWs) bands (ev): -4.0316 -4.0316 -2.8761 -2.8761 -2.8332 -2.8332 -2.8290 -2.8290 -1.3624 -1.3624 -1.3597 -1.3597 -1.0265 -1.0265 -0.8429 -0.8429 3.5678 3.5678 3.6392 3.6392 3.6517 3.6517 4.3065 4.3065 4.6834 4.6834 4.8299 4.8299 4.9524 4.9524 5.3911 5.3911 5.5827 5.5827 6.0307 6.0307 6.1165 6.1165 6.4411 6.4411 6.5735 6.5735 6.6183 6.6183 6.9411 6.9411 6.9608 6.9608 7.0834 7.0834 7.1196 7.1196 7.4611 7.4611 7.5819 7.5819 7.7654 7.7654 7.8067 7.8067 7.8288 7.8288 7.8654 7.8654 7.8700 7.8700 7.9126 7.9126 8.0591 8.0591 8.0968 8.0968 8.1086 8.1086 8.2020 8.2020 8.3025 8.3025 8.3341 8.3341 9.0837 9.0837 9.6134 9.6134 9.6269 9.6269 9.8091 9.8091 10.0125 10.0125 10.0292 10.0292 10.5515 10.5515 10.7716 10.7716 10.8964 10.8964 11.1881 11.1881 11.6637 11.6637 11.9541 11.9541 13.2234 13.2234 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0002 0.0002 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 ( 8004 PWs) bands (ev): -3.5219 -3.5219 -3.5207 -3.5207 -2.7493 -2.7493 -2.7466 -2.7466 -1.4034 -1.4034 -1.4002 -1.4002 -1.0524 -1.0524 -1.0492 -1.0492 3.5661 3.5661 3.5864 3.5864 3.9812 3.9812 4.0593 4.0593 4.6199 4.6199 4.6600 4.6600 5.6041 5.6041 5.7345 5.7345 5.9698 5.9698 6.0031 6.0031 6.3299 6.3299 6.3976 6.3976 6.5762 6.5762 6.6317 6.6317 6.9290 6.9290 6.9580 6.9580 7.1405 7.1405 7.1565 7.1565 7.4612 7.4612 7.5309 7.5309 7.7589 7.7589 7.7599 7.7599 7.8423 7.8423 7.8470 7.8470 7.8772 7.8772 7.9024 7.9024 7.9540 7.9540 8.0282 8.0282 8.1121 8.1121 8.1197 8.1197 8.2803 8.2803 8.2892 8.2892 9.2840 9.2840 9.3092 9.3092 9.7247 9.7247 9.7610 9.7610 9.8878 9.8878 9.9550 9.9550 10.5846 10.5846 10.6183 10.6183 11.1090 11.1090 11.2402 11.2402 11.4320 11.4320 11.5498 11.5498 13.5976 13.5977 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.6019 0.6019 0.0107 0.0107 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 ( 8024 PWs) bands (ev): -3.1186 -3.1186 -3.1184 -3.1184 -3.1177 -3.1177 -3.1141 -3.1141 -1.3414 -1.3414 -1.3402 -1.3402 -1.3397 -1.3397 -1.3338 -1.3338 3.7933 3.7933 3.8588 3.8588 3.8749 3.8749 3.8914 3.8914 5.2306 5.2306 5.3108 5.3108 5.3141 5.3141 5.3668 5.3668 6.2501 6.2501 6.2671 6.2671 6.3281 6.3281 6.4038 6.4038 6.7926 6.7926 6.7938 6.7938 6.8487 6.8487 6.8656 6.8656 7.2744 7.2744 7.2812 7.2812 7.2852 7.2852 7.3070 7.3070 7.7461 7.7461 7.7654 7.7654 7.7859 7.7859 7.7937 7.7937 7.9236 7.9236 7.9379 7.9379 7.9930 7.9930 8.0111 8.0111 8.1186 8.1186 8.1285 8.1285 8.1526 8.1526 8.1663 8.1663 9.2041 9.2041 9.2299 9.2299 9.2323 9.2323 9.2479 9.2479 10.2589 10.2589 10.2673 10.2673 10.3824 10.3824 10.4476 10.4476 11.1572 11.1572 11.2068 11.2068 11.2606 11.2606 11.3222 11.3222 13.6261 13.6261 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 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 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 8024 PWs) bands (ev): -2.9939 -2.9939 -2.9939 -2.9939 -2.9939 -2.9939 -2.9878 -2.9878 -1.5943 -1.5943 -1.5943 -1.5943 -1.5943 -1.5943 -1.5869 -1.5869 4.1225 4.1225 4.2545 4.2545 4.2545 4.2545 4.2545 4.2545 5.1997 5.1997 5.3523 5.3523 5.3523 5.3523 5.3523 5.3523 6.1325 6.1325 6.1325 6.1325 6.1325 6.1325 6.2634 6.2634 7.0382 7.0382 7.0382 7.0382 7.0382 7.0382 7.4048 7.4048 7.5337 7.5337 7.5337 7.5337 7.5337 7.5337 7.5716 7.5716 7.6808 7.6808 7.7175 7.7175 7.7175 7.7175 7.7175 7.7175 7.7399 7.7399 7.8744 7.8744 7.8744 7.8744 7.8744 7.8744 7.8945 7.8945 7.9562 7.9562 7.9562 7.9562 7.9562 7.9562 8.8449 8.8449 8.8449 8.8449 8.8449 8.8449 8.8796 8.8796 10.2786 10.2786 10.2786 10.2786 10.2786 10.2786 10.4564 10.4564 10.8722 10.8722 10.9571 10.9571 10.9571 10.9571 10.9571 10.9571 14.1312 14.1312 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 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 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 8060 PWs) bands (ev): -3.6800 -3.6800 -3.6789 -3.6789 -2.6603 -2.6603 -2.6572 -2.6572 -1.2685 -1.2685 -1.2643 -1.2643 -0.9092 -0.9092 -0.9052 -0.9052 3.2209 3.2209 3.2286 3.2286 4.0463 4.0463 4.2513 4.2513 4.6063 4.6063 4.6693 4.6693 5.0484 5.0484 5.2997 5.2997 6.0994 6.0994 6.1129 6.1129 6.2200 6.2200 6.3901 6.3901 6.5856 6.5856 6.6480 6.6480 6.8793 6.8793 6.8972 6.8972 7.0981 7.0981 7.1404 7.1404 7.4466 7.4466 7.4787 7.4787 7.8070 7.8070 7.8184 7.8184 7.8609 7.8609 7.8913 7.8913 7.9259 7.9259 7.9754 7.9754 8.0451 8.0451 8.0464 8.0464 8.1545 8.1545 8.1719 8.1719 8.2629 8.2629 8.2967 8.2967 9.2845 9.2845 9.3468 9.3468 9.6844 9.6844 9.7128 9.7128 10.1563 10.1563 10.2459 10.2459 10.6842 10.6842 10.7687 10.7687 11.0866 11.0866 11.1995 11.1995 11.4287 11.4287 11.6019 11.6019 13.6026 13.6027 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 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 0.0000 0.0000 the Fermi energy is 9.8934 ev ! total energy = -630.74598499 Ry Harris-Foulkes estimate = -630.74598500 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -119.16135474 Ry hartree contribution = 143.46521362 Ry xc contribution = -300.37263317 Ry ewald contribution = -354.67660216 Ry smearing contrib. (-TS) = -0.00060854 Ry convergence has been achieved in 12 iterations Writing output data file NiTe2.save init_run : 2.21s CPU 2.32s WALL ( 1 calls) electrons : 75.53s CPU 76.23s WALL ( 1 calls) Called by init_run: wfcinit : 1.86s CPU 1.90s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 64.84s CPU 65.43s WALL ( 12 calls) sum_band : 8.84s CPU 8.90s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.07s CPU 0.07s WALL ( 13 calls) newd : 1.79s CPU 1.81s WALL ( 13 calls) mix_rho : 0.05s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 275 calls) cegterg : 63.02s CPU 63.51s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.88s CPU 1.85s WALL ( 132 calls) addusdens : 0.46s CPU 0.46s WALL ( 12 calls) Called by *egterg: h_psi : 37.30s CPU 37.82s WALL ( 533 calls) s_psi : 4.49s CPU 4.51s WALL ( 533 calls) g_psi : 0.03s CPU 0.04s WALL ( 390 calls) cdiaghg : 16.88s CPU 16.90s WALL ( 522 calls) cegterg:over : 2.62s CPU 2.67s WALL ( 390 calls) cegterg:upda : 1.30s CPU 1.30s WALL ( 390 calls) cegterg:last : 0.74s CPU 0.72s WALL ( 154 calls) cdiaghg:chol : 0.67s CPU 0.64s WALL ( 522 calls) cdiaghg:inve : 0.46s CPU 0.48s WALL ( 522 calls) cdiaghg:para : 1.07s CPU 1.17s WALL ( 1044 calls) Called by h_psi: h_psi:vloc : 29.69s CPU 30.13s WALL ( 533 calls) h_psi:vnl : 7.55s CPU 7.63s WALL ( 533 calls) add_vuspsi : 4.06s CPU 4.08s WALL ( 533 calls) General routines calbec : 4.67s CPU 4.74s WALL ( 665 calls) fft : 0.23s CPU 0.22s WALL ( 387 calls) ffts : 0.04s CPU 0.05s WALL ( 100 calls) fftw : 33.83s CPU 34.37s WALL ( 197668 calls) interpolate : 0.10s CPU 0.12s WALL ( 100 calls) Parallel routines fft_scatter : 25.28s CPU 25.43s WALL ( 198155 calls) PWSCF : 1m22.94s CPU 1m25.34s WALL This run was terminated on: 7:47:15 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=