Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:29: 2 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 75 45 12 4158 1971 286 Max 77 46 13 4162 2004 293 Sum 5417 3305 917 299531 143065 20815 bravais-lattice index = 14 lattice parameter (alat) = 13.2681 a.u. unit-cell volume = 2335.7725 (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 = 59.0000 Ry charge density cutoff = 386.0000 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)= 13.268144 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 1.00) Mg 10.00 24.30500 Mg( 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: 299531 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 143065 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 500, 106) NL pseudopotentials 1.25 Mb ( 250, 328) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 4161) G-vector shells 0.01 Mb ( 1019) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.23 Mb ( 500, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 1.06 Mb ( 328, 2, 106) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 87.99457, renormalised to 88.00000 Starting wfc are 104 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 4.6 secs per-process dynamical memory: 51.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 5.2 total cpu time spent up to now is 25.1 secs total energy = -735.73445690 Ry Harris-Foulkes estimate = -735.77343122 Ry estimated scf accuracy < 0.13362779 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 2.0 total cpu time spent up to now is 33.0 secs total energy = -735.74508047 Ry Harris-Foulkes estimate = -735.74631496 Ry estimated scf accuracy < 0.00783289 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-06, avg # of iterations = 7.4 total cpu time spent up to now is 44.0 secs total energy = -735.74664529 Ry Harris-Foulkes estimate = -735.74677731 Ry estimated scf accuracy < 0.00051824 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-07, avg # of iterations = 4.7 total cpu time spent up to now is 52.9 secs total energy = -735.74674977 Ry Harris-Foulkes estimate = -735.74675943 Ry estimated scf accuracy < 0.00002890 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-08, avg # of iterations = 2.7 total cpu time spent up to now is 60.7 secs total energy = -735.74675763 Ry Harris-Foulkes estimate = -735.74675742 Ry estimated scf accuracy < 0.00000076 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-10, avg # of iterations = 3.7 total cpu time spent up to now is 69.5 secs total energy = -735.74675792 Ry Harris-Foulkes estimate = -735.74675790 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-11, avg # of iterations = 3.3 total cpu time spent up to now is 78.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17845 PWs) bands (ev): -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -36.9618 -36.9618 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6726 -36.6726 -36.6726 -36.6726 -36.6725 -36.6725 -36.6725 -36.6725 -6.7421 -6.7421 -5.7432 -5.7432 -5.7432 -5.7432 -5.7391 -5.7391 -4.0495 -4.0495 -4.0495 -4.0495 -4.0445 -4.0445 -3.4932 -3.4932 1.7843 1.7843 1.8656 1.8656 1.9670 1.9670 1.9670 1.9670 2.0037 2.0037 2.0037 2.0037 2.0247 2.0247 2.3591 2.3591 2.3591 2.3591 2.5437 2.5437 2.5671 2.5671 2.5671 2.5671 3.8481 3.8481 4.1117 4.1117 4.1117 4.1117 4.9719 4.9719 5.0500 5.0500 5.0500 5.0500 5.8289 5.8289 5.8289 5.8289 6.9222 6.9222 7.9070 7.9070 8.4531 8.4531 8.4531 8.4531 8.6079 8.6079 10.2704 10.2813 10.2814 10.5657 10.5657 10.8203 10.8204 10.8204 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 ( 17880 PWs) bands (ev): -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -36.9618 -36.9618 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -36.6725 -36.6725 -6.6292 -6.6292 -5.9394 -5.9394 -5.7348 -5.7348 -5.7329 -5.7329 -4.0162 -4.0162 -3.9951 -3.9951 -3.9822 -3.9822 -3.5926 -3.5926 1.3694 1.3694 1.4149 1.4149 1.5293 1.5293 1.7070 1.7070 1.8772 1.8772 2.0315 2.0315 2.4462 2.4462 2.6140 2.6140 2.8270 2.8270 2.9106 2.9106 3.0204 3.0204 3.4002 3.4002 3.5480 3.5480 4.0260 4.0260 4.2973 4.2973 4.8543 4.8543 4.9942 4.9942 5.2153 5.2153 5.5198 5.5198 5.8161 5.8161 7.1857 7.1857 7.4613 7.4613 7.7827 7.7827 8.0160 8.0160 9.1766 9.1766 9.5617 9.5617 9.7940 9.7940 10.3987 10.3987 10.4538 10.4538 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 ( 17880 PWs) bands (ev): -70.0210 -70.0210 -70.0210 -70.0210 -70.0209 -70.0209 -70.0209 -70.0209 -36.9618 -36.9618 -36.9618 -36.9618 -36.9617 -36.9617 -36.9617 -36.9617 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6726 -36.6726 -36.6726 -36.6726 -36.6725 -36.6725 -36.6725 -36.6725 -6.3221 -6.3221 -6.3221 -6.3221 -5.7258 -5.7258 -5.7258 -5.7258 -3.9682 -3.9682 -3.9682 -3.9682 -3.8044 -3.8044 -3.8044 -3.8044 1.2041 1.2041 1.2041 1.2041 1.3849 1.3849 1.3849 1.3849 1.9182 1.9182 1.9182 1.9182 2.8275 2.8275 2.8275 2.8275 3.0958 3.0958 3.0958 3.0958 3.6045 3.6045 3.6045 3.6045 3.9970 3.9970 3.9970 3.9970 4.4219 4.4219 4.4219 4.4219 4.8614 4.8614 4.8614 4.8614 5.7639 5.7639 5.7639 5.7639 7.2869 7.2869 7.2869 7.2869 7.4341 7.4341 7.4341 7.4341 9.2828 9.2828 9.2828 9.2828 9.8736 9.8736 9.8750 9.8751 9.9720 9.9720 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 ( 17847 PWs) bands (ev): -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0209 -70.0209 -36.9618 -36.9618 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -36.6725 -36.6725 -6.5232 -6.5232 -5.9009 -5.9009 -5.8992 -5.8992 -5.7527 -5.7527 -4.0117 -4.0117 -3.9626 -3.9626 -3.9391 -3.9391 -3.6781 -3.6781 1.1570 1.1570 1.2220 1.2220 1.6196 1.6196 1.6881 1.6881 1.7896 1.7896 2.1303 2.1303 2.2865 2.2865 2.6461 2.6461 3.0283 3.0283 3.2853 3.2853 3.3917 3.3917 3.7167 3.7167 3.7847 3.7847 3.9783 3.9783 4.3559 4.3559 4.8482 4.8482 4.9850 4.9850 5.1324 5.1324 5.3183 5.3183 5.4789 5.4789 7.2144 7.2144 7.3692 7.3692 7.4723 7.4723 7.9937 7.9937 8.9169 8.9169 9.6771 9.6771 9.7881 9.7881 9.9050 9.9051 10.0374 10.0374 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 0.2500-0.5000 ( 17878 PWs) bands (ev): -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -6.2396 -6.2396 -6.2396 -6.2396 -5.8164 -5.8164 -5.8164 -5.8164 -3.9540 -3.9540 -3.9540 -3.9540 -3.8467 -3.8467 -3.8467 -3.8467 1.2258 1.2258 1.2258 1.2258 1.3634 1.3634 1.3634 1.3634 1.8095 1.8095 1.8095 1.8095 2.9601 2.9601 2.9601 2.9601 3.3997 3.3997 3.3997 3.3997 3.5856 3.5856 3.5856 3.5856 4.2425 4.2425 4.2425 4.2425 4.4530 4.4530 4.4530 4.4530 4.7973 4.7973 4.7973 4.7973 5.2846 5.2846 5.2846 5.2846 7.2761 7.2761 7.2761 7.2761 7.5589 7.5589 7.5589 7.5589 9.2267 9.2267 9.2267 9.2267 9.5107 9.5107 9.5108 9.5108 10.1307 10.1307 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 ( 17892 PWs) bands (ev): -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -6.0333 -6.0333 -6.0333 -6.0333 -6.0315 -6.0315 -6.0315 -6.0315 -3.9146 -3.9146 -3.9146 -3.9146 -3.9111 -3.9111 -3.9111 -3.9111 1.1363 1.1363 1.1363 1.1363 1.1971 1.1971 1.1971 1.1971 2.5798 2.5798 2.5798 2.5798 2.5832 2.5832 2.5832 2.5832 3.3747 3.3747 3.3747 3.3747 3.5259 3.5259 3.5259 3.5259 4.5446 4.5446 4.5446 4.5446 4.6460 4.6460 4.6460 4.6460 4.8629 4.8629 4.8629 4.8629 4.9487 4.9487 4.9487 4.9487 7.2509 7.2509 7.2509 7.2509 7.3724 7.3724 7.3724 7.3724 9.0676 9.0676 9.0676 9.0676 9.0828 9.0828 9.0828 9.0828 10.4726 10.4726 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 = 0.2500 0.2500 0.2500 ( 17842 PWs) bands (ev): -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -36.6725 -36.6725 -6.4258 -6.4258 -5.8898 -5.8898 -5.8815 -5.8815 -5.8791 -5.8791 -4.0064 -4.0064 -4.0037 -4.0037 -3.9004 -3.9004 -3.7620 -3.7620 1.0977 1.0977 1.3522 1.3522 1.3692 1.3692 1.6542 1.6542 2.0509 2.0509 2.1944 2.1944 2.2733 2.2733 2.7577 2.7577 2.9821 2.9821 3.5398 3.5398 3.6162 3.6162 3.6352 3.6352 3.7496 3.7496 4.3418 4.3418 4.3765 4.3765 4.7977 4.7977 4.9032 4.9032 5.0146 5.0146 5.1657 5.1657 5.4306 5.4306 7.0272 7.0272 7.2567 7.2567 7.6142 7.6142 7.8409 7.8409 8.6910 8.6910 9.4648 9.4648 9.5487 9.5487 9.6366 9.6366 10.0570 10.0717 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 = 0.2500 0.2500-0.5000 ( 17874 PWs) bands (ev): -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -36.9618 -36.9618 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -36.6725 -36.6725 -6.1718 -6.1718 -6.1707 -6.1707 -5.8672 -5.8672 -5.8657 -5.8657 -3.9923 -3.9923 -3.9898 -3.9898 -3.8866 -3.8866 -3.8845 -3.8845 1.1444 1.1444 1.1711 1.1711 1.5291 1.5291 1.6418 1.6418 1.8935 1.8935 1.9565 1.9565 2.9464 2.9464 2.9823 2.9823 3.1293 3.1293 3.2193 3.2193 3.7205 3.7205 3.7435 3.7435 4.2138 4.2138 4.2557 4.2557 4.5534 4.5534 4.5986 4.5986 4.7879 4.7879 4.7891 4.7891 5.1176 5.1176 5.2137 5.2137 7.2447 7.2447 7.2605 7.2605 7.4984 7.4984 7.6102 7.6102 8.9157 8.9157 8.9186 8.9186 9.2486 9.2486 9.2990 9.2990 9.9791 9.9800 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 = 0.2500-0.5000-0.5000 ( 17912 PWs) bands (ev): -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -36.9618 -36.9618 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -6.0113 -6.0113 -6.0113 -6.0113 -6.0107 -6.0107 -6.0081 -6.0081 -3.9769 -3.9769 -3.9767 -3.9767 -3.9757 -3.9757 -3.9715 -3.9715 1.2998 1.2998 1.3672 1.3672 1.3883 1.3883 1.4003 1.4003 2.3941 2.3941 2.4094 2.4094 2.4629 2.4629 2.4918 2.4918 3.5675 3.5675 3.5857 3.5857 3.6254 3.6254 3.8259 3.8259 4.2808 4.2808 4.3644 4.3644 4.4766 4.4766 4.5300 4.5300 4.6804 4.6804 4.7814 4.7814 4.8591 4.8591 5.0111 5.0111 7.2910 7.2910 7.4172 7.4172 7.4298 7.4298 7.4343 7.4343 8.8681 8.8681 8.9509 8.9509 8.9593 8.9593 8.9644 8.9644 10.2146 10.2156 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 ( 17904 PWs) bands (ev): -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -5.9883 -5.9883 -5.9883 -5.9883 -5.9883 -5.9883 -5.9844 -5.9844 -4.0386 -4.0386 -4.0386 -4.0386 -4.0386 -4.0386 -4.0328 -4.0328 1.5581 1.5581 1.7164 1.7164 1.7164 1.7164 1.7164 1.7164 2.0776 2.0776 2.1705 2.1705 2.1705 2.1705 2.1705 2.1705 4.0794 4.0794 4.0794 4.0794 4.0794 4.0794 4.1104 4.1104 4.1104 4.1104 4.1104 4.1104 4.3270 4.3270 4.4488 4.4488 4.4644 4.4644 4.5804 4.5804 4.5804 4.5804 4.5804 4.5804 7.1931 7.1931 7.2561 7.2561 7.2561 7.2561 7.2561 7.2561 9.0229 9.0229 9.3264 9.3264 9.3264 9.3264 9.3264 9.3264 10.2359 10.2365 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 ( 17878 PWs) bands (ev): -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -70.0210 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.9617 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6745 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -36.6726 -6.2403 -6.2403 -6.2392 -6.2392 -5.8168 -5.8168 -5.8151 -5.8151 -3.9705 -3.9705 -3.9674 -3.9674 -3.8319 -3.8319 -3.8299 -3.8299 1.0149 1.0149 1.0290 1.0290 1.4559 1.4559 1.6132 1.6132 2.1048 2.1048 2.1244 2.1244 2.5070 2.5070 2.7320 2.7320 3.1949 3.1949 3.2058 3.2058 3.7755 3.7755 3.9075 3.9075 4.0264 4.0264 4.1349 4.1349 4.5200 4.5200 4.5247 4.5247 4.8441 4.8441 4.9009 4.9009 5.4291 5.4291 5.4468 5.4468 7.2186 7.2186 7.2441 7.2441 7.3553 7.3553 7.5116 7.5116 9.0801 9.0801 9.1650 9.1650 9.3745 9.3745 9.4763 9.4763 10.1668 10.1669 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 6.4236 ev ! total energy = -735.74675793 Ry Harris-Foulkes estimate = -735.74675793 Ry estimated scf accuracy < 4.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -452.05018537 Ry hartree contribution = 242.03460058 Ry xc contribution = -203.34214943 Ry ewald contribution = -322.38902371 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file MgTe2.save init_run : 2.80s CPU 2.90s WALL ( 1 calls) electrons : 72.41s CPU 73.47s WALL ( 1 calls) Called by init_run: wfcinit : 2.33s CPU 2.37s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 61.34s CPU 61.77s WALL ( 8 calls) sum_band : 9.92s CPU 10.25s WALL ( 8 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 8 calls) v_h : 0.01s CPU 0.01s WALL ( 8 calls) v_xc : 0.12s CPU 0.12s WALL ( 8 calls) newd : 1.00s CPU 1.29s WALL ( 8 calls) mix_rho : 0.07s CPU 0.07s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.13s WALL ( 187 calls) cegterg : 59.40s CPU 59.79s WALL ( 88 calls) Called by sum_band: sum_band:bec : 0.85s CPU 0.88s WALL ( 88 calls) addusdens : 0.42s CPU 0.68s WALL ( 8 calls) Called by *egterg: h_psi : 36.34s CPU 36.68s WALL ( 476 calls) s_psi : 2.52s CPU 2.53s WALL ( 476 calls) g_psi : 0.04s CPU 0.05s WALL ( 377 calls) cdiaghg : 15.96s CPU 16.02s WALL ( 454 calls) cegterg:over : 2.35s CPU 2.40s WALL ( 377 calls) cegterg:upda : 2.05s CPU 1.99s WALL ( 377 calls) cegterg:last : 0.80s CPU 0.80s WALL ( 88 calls) cdiaghg:chol : 0.55s CPU 0.56s WALL ( 454 calls) cdiaghg:inve : 0.48s CPU 0.44s WALL ( 454 calls) cdiaghg:para : 0.96s CPU 1.04s WALL ( 908 calls) Called by h_psi: h_psi:vloc : 31.30s CPU 31.61s WALL ( 476 calls) h_psi:vnl : 4.93s CPU 4.97s WALL ( 476 calls) add_vuspsi : 2.48s CPU 2.45s WALL ( 476 calls) General routines calbec : 3.37s CPU 3.43s WALL ( 564 calls) fft : 0.42s CPU 0.43s WALL ( 242 calls) ffts : 0.06s CPU 0.04s WALL ( 64 calls) fftw : 36.57s CPU 37.09s WALL ( 121488 calls) interpolate : 0.15s CPU 0.15s WALL ( 64 calls) Parallel routines fft_scatter : 26.96s CPU 27.27s WALL ( 121794 calls) PWSCF : 1m21.05s CPU 1m23.68s WALL This run was terminated on: 7:30:25 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=