Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:27:44 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 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 64 39 11 3296 1561 231 Max 65 40 12 3303 1585 235 Sum 4637 2837 793 237489 113369 16831 bravais-lattice index = 14 lattice parameter (alat) = 12.2832 a.u. unit-cell volume = 1853.2610 (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)= 12.283219 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 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 Se 6.00 78.96000 Se( 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: 237489 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 113369 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 404, 106) NL pseudopotentials 0.52 Mb ( 202, 168) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3298) G-vector shells 0.01 Mb ( 831) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.61 Mb ( 404, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.54 Mb ( 168, 2, 106) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 87.99571, renormalised to 88.00000 Starting wfc are 104 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.8 secs per-process dynamical memory: 29.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.35E-04, avg # of iterations = 3.4 total cpu time spent up to now is 15.0 secs total energy = -674.15473843 Ry Harris-Foulkes estimate = -674.23126602 Ry estimated scf accuracy < 0.21062164 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 2.0 total cpu time spent up to now is 20.6 secs total energy = -674.17763628 Ry Harris-Foulkes estimate = -674.18252519 Ry estimated scf accuracy < 0.01399272 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-05, avg # of iterations = 6.0 total cpu time spent up to now is 28.6 secs total energy = -674.18018237 Ry Harris-Foulkes estimate = -674.18067671 Ry estimated scf accuracy < 0.00165849 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-06, avg # of iterations = 4.1 total cpu time spent up to now is 35.1 secs total energy = -674.18047834 Ry Harris-Foulkes estimate = -674.18050093 Ry estimated scf accuracy < 0.00007951 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-08, avg # of iterations = 2.6 total cpu time spent up to now is 41.0 secs total energy = -674.18050127 Ry Harris-Foulkes estimate = -674.18049945 Ry estimated scf accuracy < 0.00000260 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-09, avg # of iterations = 2.9 total cpu time spent up to now is 47.3 secs total energy = -674.18050219 Ry Harris-Foulkes estimate = -674.18050207 Ry estimated scf accuracy < 0.00000006 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-11, avg # of iterations = 3.1 total cpu time spent up to now is 53.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14147 PWs) bands (ev): -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -36.6694 -36.6694 -36.6693 -36.6693 -36.6693 -36.6693 -36.6691 -36.6691 -36.3825 -36.3825 -36.3823 -36.3823 -36.3823 -36.3823 -36.3823 -36.3823 -36.3799 -36.3799 -36.3799 -36.3799 -36.3797 -36.3797 -36.3797 -36.3797 -8.6405 -8.6405 -7.7747 -7.7747 -7.7747 -7.7747 -7.7735 -7.7735 -5.7521 -5.7521 -5.7521 -5.7521 -5.7509 -5.7509 -5.3127 -5.3127 1.5169 1.5169 1.5177 1.5177 1.5551 1.5551 1.5551 1.5551 1.6148 1.6148 1.6148 1.6148 1.7973 1.7973 2.2323 2.2323 2.2736 2.2736 2.2736 2.2736 2.3180 2.3180 2.3180 2.3180 3.5436 3.5436 3.6673 3.6673 3.6673 3.6673 4.7749 4.7749 4.8502 4.8502 4.8502 4.8502 5.4697 5.4697 5.4697 5.4697 7.1731 7.1731 7.9504 7.9504 8.1818 8.1818 8.1818 8.1818 8.8873 8.8873 11.3621 11.3689 11.3741 11.3741 11.5167 11.5168 11.5168 11.5168 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 ( 14138 PWs) bands (ev): -69.7278 -69.7278 -69.7278 -69.7278 -69.7277 -69.7277 -69.7277 -69.7277 -36.6693 -36.6693 -36.6693 -36.6693 -36.6692 -36.6692 -36.6691 -36.6691 -36.3824 -36.3824 -36.3823 -36.3823 -36.3823 -36.3823 -36.3823 -36.3823 -36.3799 -36.3799 -36.3798 -36.3798 -36.3797 -36.3797 -36.3797 -36.3797 -8.5356 -8.5356 -7.9311 -7.9311 -7.7683 -7.7683 -7.7677 -7.7677 -5.7316 -5.7316 -5.7225 -5.7225 -5.6988 -5.6988 -5.3893 -5.3893 1.0198 1.0198 1.0926 1.0926 1.2490 1.2490 1.2935 1.2935 1.6464 1.6464 1.7316 1.7316 2.0240 2.0240 2.4094 2.4094 2.5542 2.5542 2.5975 2.5975 2.7097 2.7097 3.1723 3.1723 3.3151 3.3151 3.7372 3.7372 3.8491 3.8491 4.6961 4.6961 4.8332 4.8332 4.9191 4.9191 5.1752 5.1752 5.4674 5.4674 7.3229 7.3229 7.4042 7.4042 7.7554 7.7554 7.8652 7.8652 9.6535 9.6535 10.3329 10.3329 10.5932 10.5932 11.2028 11.2028 11.2649 11.2649 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 ( 14190 PWs) bands (ev): -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -36.6693 -36.6693 -36.6693 -36.6693 -36.6692 -36.6692 -36.6692 -36.6692 -36.3824 -36.3824 -36.3824 -36.3824 -36.3823 -36.3823 -36.3823 -36.3823 -36.3799 -36.3799 -36.3799 -36.3799 -36.3797 -36.3797 -36.3797 -36.3797 -8.2578 -8.2578 -8.2578 -8.2578 -7.7616 -7.7616 -7.7616 -7.7616 -5.7041 -5.7041 -5.7041 -5.7041 -5.5560 -5.5560 -5.5560 -5.5560 0.9467 0.9467 0.9467 0.9467 0.9657 0.9657 0.9657 0.9657 1.6200 1.6200 1.6200 1.6200 2.4747 2.4747 2.4747 2.4747 2.7378 2.7378 2.7378 2.7378 3.3869 3.3869 3.3869 3.3869 3.7172 3.7172 3.7172 3.7172 4.2556 4.2556 4.2556 4.2556 4.5594 4.5594 4.5594 4.5594 5.4130 5.4130 5.4130 5.4130 7.3112 7.3112 7.3112 7.3112 7.4394 7.4394 7.4394 7.4394 9.9732 9.9732 9.9732 9.9732 10.5365 10.5365 10.5365 10.5365 10.7738 10.7738 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 ( 14143 PWs) bands (ev): -69.7278 -69.7278 -69.7278 -69.7278 -69.7277 -69.7277 -69.7277 -69.7277 -36.6693 -36.6693 -36.6693 -36.6693 -36.6692 -36.6692 -36.6692 -36.6692 -36.3824 -36.3824 -36.3823 -36.3823 -36.3823 -36.3823 -36.3823 -36.3823 -36.3798 -36.3798 -36.3798 -36.3798 -36.3797 -36.3797 -36.3797 -36.3797 -8.4387 -8.4387 -7.9002 -7.9002 -7.8996 -7.8996 -7.7835 -7.7835 -5.7285 -5.7285 -5.6918 -5.6918 -5.6777 -5.6777 -5.4560 -5.4560 0.7926 0.7926 0.8982 0.8982 1.2629 1.2629 1.3080 1.3080 1.5470 1.5470 1.8874 1.8874 1.9709 1.9709 2.2693 2.2693 2.6570 2.6570 3.0084 3.0084 3.0851 3.0851 3.3763 3.3763 3.5676 3.5676 3.7412 3.7412 3.9938 3.9938 4.7020 4.7020 4.7780 4.7780 4.8788 4.8788 5.0092 5.0092 5.1668 5.1668 7.2665 7.2665 7.3532 7.3532 7.4996 7.4996 7.8705 7.8705 9.6365 9.6365 10.5208 10.5208 10.5635 10.5635 10.5984 10.5984 10.9461 10.9461 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 ( 14194 PWs) bands (ev): -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -36.6693 -36.6693 -36.6693 -36.6693 -36.6692 -36.6692 -36.6692 -36.6692 -36.3824 -36.3824 -36.3824 -36.3824 -36.3823 -36.3823 -36.3823 -36.3823 -36.3798 -36.3798 -36.3798 -36.3798 -36.3798 -36.3798 -36.3798 -36.3798 -8.1861 -8.1861 -8.1861 -8.1861 -7.8339 -7.8339 -7.8339 -7.8339 -5.6916 -5.6916 -5.6916 -5.6916 -5.5918 -5.5918 -5.5918 -5.5918 0.8494 0.8494 0.8494 0.8494 1.0263 1.0263 1.0263 1.0263 1.5323 1.5323 1.5323 1.5323 2.6289 2.6289 2.6289 2.6289 3.0422 3.0422 3.0422 3.0422 3.1347 3.1347 3.1347 3.1347 4.1019 4.1019 4.1019 4.1019 4.2800 4.2800 4.2800 4.2800 4.5276 4.5276 4.5276 4.5276 5.0209 5.0209 5.0209 5.0209 7.3581 7.3581 7.3581 7.3581 7.4708 7.4708 7.4708 7.4708 10.0845 10.0845 10.0845 10.0845 10.2336 10.2336 10.2336 10.2336 10.9825 10.9825 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 ( 14108 PWs) bands (ev): -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -36.6692 -36.6692 -36.6692 -36.6692 -36.6692 -36.6692 -36.6692 -36.6692 -36.3823 -36.3823 -36.3823 -36.3823 -36.3823 -36.3823 -36.3823 -36.3823 -36.3798 -36.3798 -36.3798 -36.3798 -36.3797 -36.3797 -36.3797 -36.3797 -8.0108 -8.0108 -8.0108 -8.0108 -8.0103 -8.0103 -8.0103 -8.0103 -5.6533 -5.6533 -5.6533 -5.6533 -5.6523 -5.6523 -5.6523 -5.6523 0.8041 0.8041 0.8041 0.8041 0.8293 0.8293 0.8293 0.8293 2.2236 2.2236 2.2236 2.2236 2.2331 2.2331 2.2331 2.2331 3.0371 3.0371 3.0371 3.0371 3.1121 3.1121 3.1121 3.1121 4.3908 4.3908 4.3908 4.3908 4.4524 4.4524 4.4524 4.4524 4.6144 4.6144 4.6144 4.6144 4.6714 4.6714 4.6714 4.6714 7.3254 7.3254 7.3254 7.3254 7.3833 7.3833 7.3833 7.3833 9.9275 9.9275 9.9275 9.9275 9.9389 9.9389 9.9389 9.9389 11.3544 11.3581 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 ( 14186 PWs) bands (ev): -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -36.6693 -36.6693 -36.6693 -36.6693 -36.6693 -36.6693 -36.6692 -36.6692 -36.3824 -36.3824 -36.3824 -36.3824 -36.3823 -36.3823 -36.3823 -36.3823 -36.3799 -36.3799 -36.3798 -36.3798 -36.3798 -36.3798 -36.3797 -36.3797 -8.3512 -8.3512 -7.8922 -7.8922 -7.8866 -7.8866 -7.8859 -7.8859 -5.7203 -5.7203 -5.7195 -5.7195 -5.6530 -5.6530 -5.5192 -5.5192 0.6995 0.6995 1.0519 1.0519 1.0565 1.0565 1.2815 1.2815 1.7045 1.7045 1.7708 1.7708 1.9388 1.9388 2.5345 2.5345 2.6298 2.6298 3.1539 3.1539 3.3015 3.3015 3.3438 3.3438 3.5686 3.5686 4.0557 4.0557 4.0770 4.0770 4.5868 4.5868 4.7331 4.7331 4.8018 4.8018 4.9007 4.9007 5.0598 5.0598 7.0513 7.0513 7.3870 7.3870 7.6643 7.6643 7.7697 7.7697 9.5612 9.5612 10.1834 10.1834 10.3472 10.3473 10.3974 10.3975 11.0651 11.0679 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 ( 14202 PWs) bands (ev): -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -36.6693 -36.6693 -36.6693 -36.6693 -36.6692 -36.6692 -36.6692 -36.6692 -36.3824 -36.3824 -36.3824 -36.3824 -36.3823 -36.3823 -36.3823 -36.3823 -36.3799 -36.3799 -36.3798 -36.3798 -36.3798 -36.3798 -36.3797 -36.3797 -8.1286 -8.1286 -8.1283 -8.1283 -7.8767 -7.8767 -7.8763 -7.8763 -5.7095 -5.7095 -5.7088 -5.7088 -5.6260 -5.6260 -5.6253 -5.6253 0.7725 0.7725 0.7850 0.7850 1.2708 1.2708 1.3264 1.3264 1.4637 1.4637 1.4925 1.4925 2.5967 2.5967 2.6104 2.6104 2.7865 2.7865 2.8559 2.8559 3.4105 3.4105 3.4191 3.4191 4.0789 4.0789 4.1151 4.1151 4.3349 4.3349 4.3592 4.3592 4.5279 4.5279 4.5643 4.5643 4.8458 4.8458 4.8973 4.8973 7.3115 7.3115 7.3251 7.3251 7.5706 7.5706 7.6306 7.6306 9.7868 9.7868 9.7978 9.7978 10.0719 10.0719 10.0924 10.0924 10.8829 10.8835 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 ( 14168 PWs) bands (ev): -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -36.6693 -36.6693 -36.6693 -36.6693 -36.6693 -36.6693 -36.6693 -36.6693 -36.3824 -36.3824 -36.3823 -36.3823 -36.3823 -36.3823 -36.3823 -36.3823 -36.3798 -36.3798 -36.3798 -36.3798 -36.3798 -36.3798 -36.3797 -36.3797 -7.9954 -7.9954 -7.9954 -7.9954 -7.9952 -7.9952 -7.9945 -7.9945 -5.6932 -5.6932 -5.6931 -5.6931 -5.6928 -5.6928 -5.6915 -5.6915 0.9587 0.9587 0.9876 0.9876 0.9965 0.9965 1.0012 1.0012 1.9859 1.9859 1.9933 1.9933 2.0193 2.0193 2.0305 2.0305 3.2984 3.2984 3.3051 3.3051 3.3156 3.3156 3.4321 3.4321 4.1970 4.1970 4.2467 4.2467 4.3120 4.3120 4.3346 4.3346 4.4846 4.4846 4.5317 4.5317 4.5735 4.5735 4.6410 4.6410 7.4494 7.4494 7.5248 7.5248 7.5348 7.5348 7.5361 7.5361 9.7839 9.7839 9.7966 9.7966 9.8018 9.8018 9.8065 9.8065 11.0906 11.0921 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 ( 14328 PWs) bands (ev): -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -36.6694 -36.6694 -36.6693 -36.6693 -36.6693 -36.6693 -36.6693 -36.6693 -36.3825 -36.3825 -36.3824 -36.3824 -36.3824 -36.3824 -36.3824 -36.3824 -36.3799 -36.3799 -36.3799 -36.3799 -36.3799 -36.3799 -36.3797 -36.3797 -7.9795 -7.9795 -7.9795 -7.9795 -7.9795 -7.9795 -7.9785 -7.9785 -5.7330 -5.7330 -5.7330 -5.7330 -5.7330 -5.7330 -5.7312 -5.7312 1.2265 1.2265 1.3015 1.3015 1.3015 1.3015 1.3015 1.3015 1.6379 1.6379 1.6719 1.6719 1.6719 1.6719 1.6719 1.6719 3.7193 3.7193 3.7193 3.7193 3.7193 3.7193 3.8806 3.8806 4.0876 4.0876 4.0876 4.0876 4.0876 4.0876 4.1962 4.1962 4.2845 4.2845 4.3419 4.3419 4.3419 4.3419 4.3419 4.3419 7.5053 7.5053 7.5785 7.5785 7.5785 7.5785 7.5785 7.5785 9.9574 9.9574 10.0496 10.0496 10.0496 10.0496 10.0496 10.0496 10.7647 10.7647 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 ( 14194 PWs) bands (ev): -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -69.7278 -36.6693 -36.6693 -36.6693 -36.6693 -36.6692 -36.6692 -36.6692 -36.6692 -36.3824 -36.3824 -36.3824 -36.3824 -36.3823 -36.3823 -36.3823 -36.3823 -36.3799 -36.3799 -36.3798 -36.3798 -36.3798 -36.3798 -36.3797 -36.3797 -8.1864 -8.1864 -8.1861 -8.1861 -7.8339 -7.8339 -7.8335 -7.8335 -5.6994 -5.6994 -5.6987 -5.6987 -5.5845 -5.5845 -5.5838 -5.5838 0.6795 0.6795 0.6881 0.6881 1.1542 1.1542 1.2033 1.2033 1.7724 1.7724 1.7939 1.7939 2.2640 2.2640 2.3737 2.3737 2.7940 2.7940 2.8027 2.8027 3.4362 3.4362 3.4595 3.4595 3.9401 3.9401 4.0182 4.0182 4.2931 4.2931 4.3309 4.3309 4.5949 4.5949 4.5959 4.5959 5.1217 5.1217 5.1298 5.1298 7.2438 7.2438 7.2462 7.2462 7.4489 7.4489 7.5193 7.5193 9.9836 9.9836 10.0161 10.0161 10.1170 10.1170 10.1660 10.1660 10.9628 10.9722 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 6.4628 ev ! total energy = -674.18050221 Ry Harris-Foulkes estimate = -674.18050221 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -439.37986455 Ry hartree contribution = 235.31739716 Ry xc contribution = -122.02843828 Ry ewald contribution = -348.08959654 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file MgSe2.save init_run : 1.81s CPU 1.94s WALL ( 1 calls) electrons : 50.57s CPU 51.12s WALL ( 1 calls) Called by init_run: wfcinit : 1.58s CPU 1.65s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 44.32s CPU 44.75s WALL ( 8 calls) sum_band : 5.91s CPU 5.98s WALL ( 8 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 8 calls) v_h : 0.02s CPU 0.01s WALL ( 8 calls) v_xc : 0.10s CPU 0.10s WALL ( 8 calls) newd : 0.13s CPU 0.14s WALL ( 8 calls) mix_rho : 0.06s CPU 0.06s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 187 calls) cegterg : 43.88s CPU 44.25s WALL ( 88 calls) Called by sum_band: sum_band:bec : 0.12s CPU 0.11s WALL ( 88 calls) addusdens : 0.15s CPU 0.15s WALL ( 8 calls) Called by *egterg: h_psi : 27.48s CPU 27.88s WALL ( 420 calls) s_psi : 0.75s CPU 0.76s WALL ( 420 calls) g_psi : 0.04s CPU 0.04s WALL ( 321 calls) cdiaghg : 12.16s CPU 12.18s WALL ( 398 calls) cegterg:over : 1.95s CPU 1.92s WALL ( 321 calls) cegterg:upda : 1.22s CPU 1.21s WALL ( 321 calls) cegterg:last : 0.46s CPU 0.47s WALL ( 88 calls) cdiaghg:chol : 0.45s CPU 0.46s WALL ( 398 calls) cdiaghg:inve : 0.36s CPU 0.34s WALL ( 398 calls) cdiaghg:para : 0.81s CPU 0.82s WALL ( 796 calls) Called by h_psi: h_psi:vloc : 25.49s CPU 25.89s WALL ( 420 calls) h_psi:vnl : 1.90s CPU 1.90s WALL ( 420 calls) add_vuspsi : 0.80s CPU 0.77s WALL ( 420 calls) General routines calbec : 1.50s CPU 1.54s WALL ( 508 calls) fft : 0.36s CPU 0.34s WALL ( 242 calls) ffts : 0.03s CPU 0.04s WALL ( 64 calls) fftw : 29.08s CPU 29.50s WALL ( 117932 calls) interpolate : 0.14s CPU 0.15s WALL ( 64 calls) Parallel routines fft_scatter : 21.10s CPU 21.26s WALL ( 118238 calls) PWSCF : 57.15s CPU 58.81s WALL This run was terminated on: 7:28:43 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=