Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:14: 7 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 Zn.rel-pbe-dn-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 43 28 8 1807 936 142 Max 44 29 9 1810 967 146 Sum 3125 2025 577 130195 68507 10395 bravais-lattice index = 14 lattice parameter (alat) = 11.8920 a.u. unit-cell volume = 1681.7820 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.892046 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Se 6.00 78.96000 Se( 1.00) Zn 12.00 65.40900 Zn( 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: 130195 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 68507 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 244, 116) NL pseudopotentials 0.46 Mb ( 122, 248) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1809) G-vector shells 0.00 Mb ( 513) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.73 Mb ( 244, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.88 Mb ( 248, 2, 116) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 95.98573, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 38.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 4.4 total cpu time spent up to now is 12.5 secs total energy = -760.11548091 Ry Harris-Foulkes estimate = -760.18937711 Ry estimated scf accuracy < 0.16758738 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-04, avg # of iterations = 2.0 total cpu time spent up to now is 17.0 secs total energy = -760.12111014 Ry Harris-Foulkes estimate = -760.17938233 Ry estimated scf accuracy < 0.09641452 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 2.0 total cpu time spent up to now is 21.2 secs total energy = -760.15089030 Ry Harris-Foulkes estimate = -760.15731743 Ry estimated scf accuracy < 0.01489998 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 4.1 total cpu time spent up to now is 26.1 secs total energy = -760.15354766 Ry Harris-Foulkes estimate = -760.15354689 Ry estimated scf accuracy < 0.00007077 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-08, avg # of iterations = 6.5 total cpu time spent up to now is 33.6 secs total energy = -760.15360035 Ry Harris-Foulkes estimate = -760.15360644 Ry estimated scf accuracy < 0.00001166 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 2.8 total cpu time spent up to now is 38.1 secs total energy = -760.15360351 Ry Harris-Foulkes estimate = -760.15360375 Ry estimated scf accuracy < 0.00000110 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 2.0 total cpu time spent up to now is 42.2 secs total energy = -760.15360350 Ry Harris-Foulkes estimate = -760.15360364 Ry estimated scf accuracy < 0.00000021 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-10, avg # of iterations = 2.7 total cpu time spent up to now is 46.9 secs total energy = -760.15360356 Ry Harris-Foulkes estimate = -760.15360358 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-11, avg # of iterations = 2.2 total cpu time spent up to now is 51.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8601 PWs) bands (ev): -7.6732 -7.6732 -6.5346 -6.5346 -6.5346 -6.5346 -6.5330 -6.5330 -4.5454 -4.5454 -4.5447 -4.5447 -4.5447 -4.5447 -3.9545 -3.9545 0.4149 0.4149 0.4149 0.4149 0.4895 0.4895 0.4895 0.4895 0.5098 0.5098 0.6252 0.6252 0.6428 0.6428 0.6428 0.6428 0.7534 0.7534 0.8010 0.8010 0.8010 0.8010 0.8729 0.8729 0.9310 0.9310 0.9310 0.9310 0.9965 0.9965 0.9965 0.9965 1.0503 1.0503 1.0701 1.0701 1.0701 1.0701 1.0872 1.0872 2.3071 2.3071 2.4351 2.4351 2.4351 2.4351 2.5542 2.5542 2.6414 2.6414 2.6414 2.6414 2.9483 2.9483 3.3337 3.3337 3.3337 3.3337 3.4153 3.4153 3.4153 3.4153 3.4379 3.4379 4.8729 4.8729 5.0033 5.0033 5.0033 5.0033 6.8680 6.8680 6.9319 6.9319 6.9319 6.9319 7.6880 7.6880 7.6880 7.6880 8.5109 8.5109 9.1057 9.1057 9.5596 9.5596 9.8219 9.8219 9.8219 9.8219 12.1112 12.1113 12.3075 12.3075 12.3075 12.3075 12.3225 12.3226 12.4349 12.4349 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 8581 PWs) bands (ev): -7.5378 -7.5378 -6.7440 -6.7440 -6.5158 -6.5158 -6.5145 -6.5145 -4.5272 -4.5272 -4.5208 -4.5208 -4.4966 -4.4966 -4.0854 -4.0854 0.4385 0.4385 0.4628 0.4628 0.5040 0.5040 0.5095 0.5095 0.5383 0.5383 0.6411 0.6411 0.6437 0.6437 0.6657 0.6657 0.7537 0.7537 0.7878 0.7878 0.7947 0.7947 0.8875 0.8875 0.9182 0.9182 0.9239 0.9239 0.9829 0.9829 0.9930 0.9930 1.0129 1.0129 1.0268 1.0268 1.0590 1.0590 1.0659 1.0659 1.7472 1.7472 1.9481 1.9481 2.0962 2.0962 2.3418 2.3418 2.7811 2.7811 3.0570 3.0570 3.1199 3.1199 3.1605 3.1605 3.6918 3.6918 3.8987 3.8987 4.1305 4.1305 4.4454 4.4454 4.5416 4.5416 5.1034 5.1034 5.2679 5.2679 6.5713 6.5713 6.6580 6.6580 6.8776 6.8776 7.2285 7.2285 7.6456 7.6456 8.6093 8.6093 8.8101 8.8101 9.3153 9.3153 9.4870 9.4870 10.2519 10.2519 11.1999 11.1999 11.5014 11.5015 11.9404 11.9404 12.6134 12.6135 12.6815 12.6815 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 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 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 8578 PWs) bands (ev): -7.1758 -7.1758 -7.1758 -7.1758 -6.4958 -6.4958 -6.4958 -6.4958 -4.5045 -4.5045 -4.5045 -4.5045 -4.3318 -4.3318 -4.3318 -4.3318 0.4648 0.4648 0.4648 0.4648 0.5409 0.5409 0.5409 0.5409 0.5913 0.5913 0.5913 0.5913 0.6411 0.6411 0.6411 0.6411 0.7758 0.7758 0.7758 0.7758 0.8644 0.8644 0.8644 0.8644 0.9324 0.9324 0.9324 0.9324 0.9443 0.9443 0.9443 0.9443 0.9841 0.9841 0.9841 0.9841 1.0493 1.0493 1.0493 1.0493 1.6082 1.6082 1.6082 1.6082 2.0382 2.0382 2.0382 2.0382 2.8135 2.8135 2.8135 2.8135 3.6911 3.6911 3.6911 3.6911 4.1724 4.1724 4.1724 4.1724 4.3529 4.3529 4.3529 4.3529 5.3503 5.3503 5.3503 5.3503 5.6699 5.6699 5.6699 5.6699 6.2684 6.2684 6.2684 6.2684 7.5221 7.5221 7.5221 7.5221 8.8533 8.8533 8.8533 8.8533 8.9202 8.9202 8.9202 8.9202 10.7921 10.7921 10.7921 10.7921 10.9395 10.9395 10.9395 10.9395 12.3356 12.3356 12.3356 12.3356 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 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 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 8564 PWs) bands (ev): -7.4101 -7.4101 -6.6919 -6.6919 -6.6905 -6.6905 -6.5256 -6.5256 -4.5506 -4.5506 -4.5077 -4.5077 -4.4688 -4.4688 -4.1994 -4.1994 0.4518 0.4518 0.4867 0.4867 0.4987 0.4987 0.5312 0.5312 0.5459 0.5459 0.6286 0.6286 0.6558 0.6558 0.6762 0.6762 0.7411 0.7411 0.7836 0.7836 0.8038 0.8038 0.8776 0.8776 0.9045 0.9045 0.9247 0.9247 0.9702 0.9702 0.9796 0.9796 0.9948 0.9948 1.0114 1.0114 1.0403 1.0403 1.0539 1.0539 1.7117 1.7117 1.7595 1.7595 2.0616 2.0616 2.2633 2.2633 2.7191 2.7191 2.9324 2.9324 3.0991 3.0991 3.6803 3.6803 3.9745 3.9745 4.1987 4.1987 4.2540 4.2540 4.8458 4.8458 4.9012 4.9012 5.1486 5.1486 5.4657 5.4657 6.3481 6.3481 6.5381 6.5381 6.7234 6.7234 6.9030 6.9030 7.1298 7.1298 8.7217 8.7217 8.8495 8.8495 8.9674 8.9674 9.5364 9.5364 10.0672 10.0672 11.1573 11.1573 11.2669 11.2669 11.3519 11.3519 12.5600 12.5600 12.7608 12.7608 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 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 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 8586 PWs) bands (ev): -7.0744 -7.0744 -7.0744 -7.0744 -6.5872 -6.5872 -6.5872 -6.5872 -4.5069 -4.5069 -4.5069 -4.5069 -4.4038 -4.4038 -4.4038 -4.4038 0.4768 0.4768 0.4768 0.4768 0.5124 0.5124 0.5124 0.5124 0.5896 0.5896 0.5896 0.5896 0.6580 0.6580 0.6580 0.6580 0.7777 0.7777 0.7777 0.7777 0.8323 0.8323 0.8323 0.8323 0.9259 0.9259 0.9259 0.9259 0.9597 0.9597 0.9597 0.9597 0.9844 0.9844 0.9844 0.9844 1.0366 1.0366 1.0366 1.0366 1.8220 1.8220 1.8220 1.8220 1.8632 1.8632 1.8632 1.8632 2.7030 2.7030 2.7030 2.7030 3.8614 3.8614 3.8614 3.8614 4.5153 4.5153 4.5153 4.5153 4.5949 4.5949 4.5949 4.5949 5.4080 5.4080 5.4080 5.4080 5.7871 5.7871 5.7871 5.7871 6.1280 6.1280 6.1280 6.1280 6.8196 6.8196 6.8196 6.8196 8.8537 8.8537 8.8537 8.8537 9.1383 9.1383 9.1383 9.1383 10.4647 10.4647 10.4647 10.4647 10.9287 10.9287 10.9287 10.9287 12.5439 12.5439 12.5439 12.5439 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 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 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 8540 PWs) bands (ev): -6.8271 -6.8271 -6.8271 -6.8271 -6.8266 -6.8266 -6.8266 -6.8266 -4.4902 -4.4902 -4.4902 -4.4902 -4.4886 -4.4886 -4.4886 -4.4886 0.4766 0.4766 0.4766 0.4766 0.4801 0.4801 0.4801 0.4801 0.6110 0.6110 0.6110 0.6110 0.6356 0.6356 0.6356 0.6356 0.7838 0.7838 0.7838 0.7838 0.8102 0.8102 0.8102 0.8102 0.9343 0.9343 0.9343 0.9343 0.9517 0.9517 0.9517 0.9517 1.0050 1.0050 1.0050 1.0050 1.0163 1.0163 1.0163 1.0163 1.7891 1.7891 1.7891 1.7891 1.7984 1.7984 1.7984 1.7984 3.4458 3.4458 3.4458 3.4458 3.4498 3.4498 3.4498 3.4498 4.5630 4.5630 4.5630 4.5630 4.6109 4.6109 4.6109 4.6109 5.8894 5.8894 5.8894 5.8894 5.9368 5.9368 5.9368 5.9368 6.1881 6.1881 6.1881 6.1881 6.2227 6.2227 6.2227 6.2227 8.8251 8.8251 8.8251 8.8251 8.8840 8.8840 8.8840 8.8840 10.4526 10.4526 10.4526 10.4526 10.4579 10.4579 10.4579 10.4579 12.9484 12.9484 12.9486 12.9505 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 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 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 8598 PWs) bands (ev): -7.2916 -7.2916 -6.6696 -6.6696 -6.6605 -6.6605 -6.6598 -6.6598 -4.5672 -4.5672 -4.5669 -4.5669 -4.4531 -4.4531 -4.3094 -4.3094 0.4519 0.4519 0.4852 0.4852 0.4947 0.4947 0.5077 0.5077 0.5585 0.5585 0.6188 0.6188 0.6334 0.6334 0.6768 0.6768 0.7284 0.7284 0.7821 0.7821 0.7931 0.7931 0.8535 0.8535 0.9113 0.9113 0.9180 0.9180 0.9576 0.9576 0.9700 0.9700 0.9933 0.9933 1.0186 1.0186 1.0259 1.0259 1.0516 1.0516 1.8008 1.8008 1.9372 1.9372 1.9464 1.9464 2.1780 2.1780 2.9729 2.9729 3.0211 3.0211 3.2020 3.2020 3.7200 3.7200 3.8262 3.8262 4.5326 4.5326 4.6706 4.6706 4.6936 4.6936 4.7571 4.7571 5.6295 5.6295 5.6745 5.6745 6.2052 6.2052 6.3762 6.3762 6.3910 6.3910 6.8375 6.8375 6.9468 6.9468 8.4290 8.4290 8.8954 8.8954 9.2827 9.2827 9.4101 9.4101 9.7623 9.7623 10.8243 10.8243 10.9173 10.9173 11.0113 11.0113 12.6484 12.6484 12.6526 12.8153 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 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 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 8574 PWs) bands (ev): -6.9886 -6.9886 -6.9883 -6.9883 -6.6343 -6.6343 -6.6340 -6.6340 -4.5723 -4.5723 -4.5719 -4.5719 -4.4597 -4.4597 -4.4583 -4.4583 0.4577 0.4577 0.4665 0.4665 0.4827 0.4827 0.4848 0.4848 0.5698 0.5698 0.5701 0.5701 0.6185 0.6185 0.6533 0.6533 0.7567 0.7567 0.7614 0.7614 0.8051 0.8051 0.8329 0.8329 0.9185 0.9185 0.9329 0.9329 0.9546 0.9546 0.9613 0.9613 1.0063 1.0063 1.0158 1.0158 1.0288 1.0288 1.0441 1.0441 1.8772 1.8772 1.8866 1.8866 2.1104 2.1104 2.1536 2.1536 2.8529 2.8529 2.8695 2.8695 3.8992 3.8992 3.9104 3.9104 4.1034 4.1034 4.1699 4.1699 4.8671 4.8671 4.8791 4.8791 5.3562 5.3562 5.3582 5.3582 5.8997 5.8997 5.9095 5.9095 6.1501 6.1501 6.1671 6.1671 6.6513 6.6513 6.6818 6.6818 8.8502 8.8502 8.8586 8.8586 9.1832 9.1832 9.2279 9.2279 10.0853 10.0853 10.0918 10.0918 10.5487 10.5487 10.5773 10.5773 12.3425 12.3425 12.3531 12.3531 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 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 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 8556 PWs) bands (ev): -6.7927 -6.7927 -6.7927 -6.7927 -6.7926 -6.7926 -6.7920 -6.7920 -4.5748 -4.5748 -4.5748 -4.5748 -4.5743 -4.5743 -4.5726 -4.5726 0.4455 0.4455 0.4492 0.4492 0.4498 0.4498 0.4650 0.4650 0.5609 0.5609 0.5624 0.5624 0.5748 0.5748 0.5983 0.5983 0.7527 0.7527 0.7997 0.7997 0.8077 0.8077 0.8154 0.8154 0.9274 0.9274 0.9437 0.9437 0.9505 0.9505 0.9643 0.9643 1.0264 1.0264 1.0350 1.0350 1.0361 1.0361 1.0365 1.0365 2.1166 2.1166 2.1185 2.1185 2.1226 2.1226 2.1264 2.1264 3.2817 3.2817 3.2887 3.2887 3.3111 3.3111 3.3162 3.3162 4.7736 4.7736 4.7981 4.7981 4.8106 4.8106 4.8732 4.8732 5.4805 5.4805 5.4981 5.4981 5.5496 5.5496 5.6079 5.6079 6.1895 6.1895 6.2576 6.2576 6.2739 6.2739 6.3594 6.3594 9.0338 9.0338 9.0723 9.0723 9.0787 9.0787 9.0830 9.0830 10.0601 10.0601 10.1256 10.1256 10.1311 10.1311 10.1476 10.1476 12.5317 12.5317 12.5581 12.5581 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 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 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 8552 PWs) bands (ev): -6.7563 -6.7563 -6.7563 -6.7563 -6.7563 -6.7563 -6.7554 -6.7554 -4.6599 -4.6599 -4.6599 -4.6599 -4.6599 -4.6599 -4.6576 -4.6576 0.4089 0.4089 0.4089 0.4089 0.4089 0.4089 0.4579 0.4579 0.5343 0.5343 0.5436 0.5436 0.5436 0.5436 0.5436 0.5436 0.7656 0.7656 0.8196 0.8196 0.8196 0.8196 0.8196 0.8196 0.9346 0.9346 0.9569 0.9569 0.9569 0.9569 0.9569 0.9569 1.0499 1.0499 1.0499 1.0499 1.0499 1.0499 1.0535 1.0535 2.6014 2.6014 2.6173 2.6173 2.6173 2.6173 2.6173 2.6173 2.8924 2.8924 2.9360 2.9360 2.9360 2.9360 2.9360 2.9360 5.1818 5.1818 5.1818 5.1818 5.1818 5.1818 5.3677 5.3677 5.3691 5.3691 5.4851 5.4851 5.4851 5.4851 5.4851 5.4851 5.8417 5.8417 5.8417 5.8417 5.8417 5.8417 5.9918 5.9918 8.8664 8.8664 8.8664 8.8664 8.8664 8.8664 8.9016 8.9016 10.2504 10.2504 10.4718 10.4718 10.4718 10.4718 10.4718 10.4718 12.1562 12.1563 12.2567 12.2567 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 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 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 8586 PWs) bands (ev): -7.0748 -7.0748 -7.0746 -7.0746 -6.5866 -6.5866 -6.5862 -6.5862 -4.5326 -4.5326 -4.5321 -4.5321 -4.3782 -4.3782 -4.3764 -4.3764 0.4594 0.4594 0.4839 0.4839 0.4972 0.4972 0.5159 0.5159 0.5800 0.5800 0.6116 0.6116 0.6529 0.6529 0.6550 0.6550 0.7281 0.7281 0.7879 0.7879 0.8196 0.8196 0.8694 0.8694 0.9123 0.9123 0.9331 0.9331 0.9559 0.9559 0.9634 0.9634 0.9770 0.9770 1.0025 1.0025 1.0292 1.0292 1.0421 1.0421 1.6157 1.6157 1.6247 1.6247 2.0248 2.0248 2.1044 2.1044 3.0084 3.0084 3.0283 3.0283 3.5473 3.5473 3.6143 3.6143 4.0882 4.0882 4.0972 4.0972 4.9789 4.9789 5.0174 5.0174 5.1379 5.1379 5.1947 5.1947 5.8762 5.8762 5.8768 5.8768 6.2317 6.2317 6.3016 6.3016 7.0315 7.0315 7.0634 7.0634 8.7291 8.7291 8.7435 8.7435 8.9556 8.9556 9.0100 9.0100 10.4159 10.4159 10.4437 10.4437 10.7989 10.7989 10.8302 10.8302 12.5032 12.5032 12.5107 12.5107 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 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 0.0000 0.0000 the Fermi energy is 8.1313 ev ! total energy = -760.15360357 Ry Harris-Foulkes estimate = -760.15360357 Ry estimated scf accuracy < 2.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -329.24989615 Ry hartree contribution = 251.07973966 Ry xc contribution = -240.45346605 Ry ewald contribution = -441.52998103 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file ZnSe2.save init_run : 1.83s CPU 1.95s WALL ( 1 calls) electrons : 47.18s CPU 47.79s WALL ( 1 calls) Called by init_run: wfcinit : 1.47s CPU 1.49s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 40.72s CPU 41.19s WALL ( 10 calls) sum_band : 5.78s CPU 5.89s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.62s CPU 0.63s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.07s WALL ( 231 calls) cegterg : 39.92s CPU 40.36s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.65s WALL ( 110 calls) addusdens : 0.26s CPU 0.27s WALL ( 10 calls) Called by *egterg: h_psi : 24.94s CPU 25.35s WALL ( 469 calls) s_psi : 1.80s CPU 1.79s WALL ( 469 calls) g_psi : 0.02s CPU 0.03s WALL ( 348 calls) cdiaghg : 10.52s CPU 10.59s WALL ( 447 calls) cegterg:over : 1.65s CPU 1.61s WALL ( 348 calls) cegterg:upda : 0.97s CPU 0.98s WALL ( 348 calls) cegterg:last : 0.38s CPU 0.40s WALL ( 110 calls) cdiaghg:chol : 0.44s CPU 0.49s WALL ( 447 calls) cdiaghg:inve : 0.38s CPU 0.36s WALL ( 447 calls) cdiaghg:para : 0.72s CPU 0.72s WALL ( 894 calls) Called by h_psi: h_psi:vloc : 21.44s CPU 21.84s WALL ( 469 calls) h_psi:vnl : 3.46s CPU 3.44s WALL ( 469 calls) add_vuspsi : 1.69s CPU 1.71s WALL ( 469 calls) General routines calbec : 2.44s CPU 2.38s WALL ( 579 calls) fft : 0.10s CPU 0.11s WALL ( 304 calls) ffts : 0.03s CPU 0.02s WALL ( 80 calls) fftw : 24.78s CPU 25.13s WALL ( 161204 calls) interpolate : 0.06s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 16.62s CPU 16.79s WALL ( 161588 calls) PWSCF : 52.80s CPU 54.58s WALL This run was terminated on: 9:15: 1 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=