Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9: 6:47 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 38 25 7 1532 789 123 Max 39 26 8 1537 817 126 Sum 2785 1801 517 110483 57873 8925 bravais-lattice index = 14 lattice parameter (alat) = 11.2518 a.u. unit-cell volume = 1424.5141 (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)= 11.251806 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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 S 6.00 32.06500 S( 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: 110483 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 57873 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 220, 116) NL pseudopotentials 0.68 Mb ( 110, 408) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1534) G-vector shells 0.00 Mb ( 448) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.56 Mb ( 220, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.44 Mb ( 408, 2, 116) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 95.98607, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 45.4 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 4.5 total cpu time spent up to now is 23.5 secs total energy = -761.02994015 Ry Harris-Foulkes estimate = -761.11695954 Ry estimated scf accuracy < 0.21493978 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-04, avg # of iterations = 2.6 total cpu time spent up to now is 32.1 secs total energy = -761.04352786 Ry Harris-Foulkes estimate = -761.08551251 Ry estimated scf accuracy < 0.06488023 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-05, avg # of iterations = 2.9 total cpu time spent up to now is 41.0 secs total energy = -761.06363270 Ry Harris-Foulkes estimate = -761.07535234 Ry estimated scf accuracy < 0.02422469 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-05, avg # of iterations = 3.4 total cpu time spent up to now is 49.6 secs total energy = -761.06868841 Ry Harris-Foulkes estimate = -761.06875147 Ry estimated scf accuracy < 0.00026237 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-07, avg # of iterations = 8.1 total cpu time spent up to now is 62.2 secs total energy = -761.06875738 Ry Harris-Foulkes estimate = -761.06875844 Ry estimated scf accuracy < 0.00000811 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-09, avg # of iterations = 3.0 total cpu time spent up to now is 70.3 secs total energy = -761.06875977 Ry Harris-Foulkes estimate = -761.06875984 Ry estimated scf accuracy < 0.00000072 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-10, avg # of iterations = 2.4 total cpu time spent up to now is 78.1 secs total energy = -761.06875994 Ry Harris-Foulkes estimate = -761.06875995 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-11, avg # of iterations = 3.0 total cpu time spent up to now is 87.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7153 PWs) bands (ev): -7.7176 -7.7176 -6.5399 -6.5399 -6.5399 -6.5399 -6.5394 -6.5394 -3.7291 -3.7291 -3.7260 -3.7260 -3.7260 -3.7260 -3.0542 -3.0542 0.8221 0.8221 0.8221 0.8221 0.9016 0.9016 1.0118 1.0118 1.0118 1.0118 1.1561 1.1561 1.1696 1.1696 1.1696 1.1696 1.3497 1.3497 1.3883 1.3883 1.3883 1.3883 1.4330 1.4330 1.5031 1.5031 1.5031 1.5031 1.5990 1.5990 1.5990 1.5990 1.6582 1.6582 1.6755 1.6755 1.6755 1.6755 1.6982 1.6982 2.5090 2.5090 2.6070 2.6070 2.6204 2.6204 2.6204 2.6204 2.6314 2.6314 2.6574 2.6574 2.6574 2.6574 3.3390 3.3390 3.3390 3.3390 3.8849 3.8849 3.8849 3.8849 3.9103 3.9103 4.8129 4.8129 4.8591 4.8591 4.8591 4.8591 7.3174 7.3174 7.3174 7.3174 7.3202 7.3202 8.0135 8.0135 8.0135 8.0135 9.3013 9.3013 10.4126 10.4126 10.4370 10.4370 10.4650 10.4650 10.4650 10.4650 12.9243 12.9244 12.9649 12.9649 12.9649 12.9650 13.2224 13.2225 13.3258 13.3258 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 ( 7220 PWs) bands (ev): -7.5731 -7.5731 -6.7477 -6.7477 -6.5183 -6.5183 -6.5176 -6.5176 -3.7144 -3.7144 -3.7116 -3.7116 -3.6819 -3.6819 -3.2203 -3.2203 0.8534 0.8534 0.8876 0.8876 0.9561 0.9561 1.0192 1.0192 1.0442 1.0442 1.1638 1.1638 1.1708 1.1708 1.2086 1.2086 1.2879 1.2879 1.3362 1.3362 1.3489 1.3489 1.4348 1.4348 1.4694 1.4694 1.4796 1.4796 1.5629 1.5629 1.5742 1.5742 1.5899 1.5899 1.6046 1.6046 1.6610 1.6610 1.6707 1.6707 1.9600 1.9600 2.1470 2.1470 2.1608 2.1608 2.2190 2.2190 2.9472 2.9472 3.0292 3.0292 3.4764 3.4764 3.5239 3.5239 3.7266 3.7266 3.8950 3.8950 4.3100 4.3100 4.5665 4.5665 4.8216 4.8216 5.1595 5.1595 5.2418 5.2418 6.9968 6.9968 7.0643 7.0643 7.1640 7.1640 7.5378 7.5378 7.9713 7.9713 9.5521 9.5521 9.6266 9.6266 10.1135 10.1135 10.1898 10.1898 11.1240 11.1240 11.9711 11.9711 12.2650 12.2650 12.7674 12.7674 13.3023 13.3023 13.3450 13.3450 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 ( 7256 PWs) bands (ev): -7.1911 -7.1911 -7.1911 -7.1911 -6.4956 -6.4956 -6.4956 -6.4956 -3.6979 -3.6979 -3.6979 -3.6979 -3.5100 -3.5100 -3.5100 -3.5100 0.8792 0.8792 0.8792 0.8792 1.0031 1.0031 1.0031 1.0031 1.1198 1.1198 1.1198 1.1198 1.1663 1.1663 1.1663 1.1663 1.2732 1.2732 1.2732 1.2732 1.3894 1.3894 1.3894 1.3894 1.4624 1.4624 1.4624 1.4624 1.5034 1.5034 1.5034 1.5034 1.5473 1.5473 1.5473 1.5473 1.6526 1.6526 1.6526 1.6526 1.9276 1.9276 1.9276 1.9276 2.0210 2.0210 2.0210 2.0210 3.0479 3.0479 3.0479 3.0479 3.6758 3.6758 3.6758 3.6758 4.1963 4.1963 4.1963 4.1963 4.7953 4.7953 4.7953 4.7953 5.4377 5.4377 5.4377 5.4377 6.0870 6.0870 6.0870 6.0870 6.4449 6.4449 6.4449 6.4449 7.8176 7.8176 7.8176 7.8176 9.6780 9.6780 9.6780 9.6780 9.6917 9.6917 9.6917 9.6917 11.5619 11.5619 11.5619 11.5619 11.8188 11.8188 11.8188 11.8188 12.8925 12.8925 12.8925 12.8925 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 ( 7275 PWs) bands (ev): -7.4372 -7.4372 -6.6928 -6.6928 -6.6921 -6.6921 -6.5264 -6.5264 -3.7547 -3.7547 -3.7109 -3.7109 -3.6568 -3.6568 -3.3662 -3.3662 0.8791 0.8791 0.9426 0.9426 0.9698 0.9698 0.9981 0.9981 1.0456 1.0456 1.1337 1.1337 1.1549 1.1549 1.1866 1.1866 1.2450 1.2450 1.2767 1.2767 1.3407 1.3407 1.4135 1.4135 1.4393 1.4393 1.4685 1.4685 1.5205 1.5205 1.5447 1.5447 1.5730 1.5730 1.5912 1.5912 1.6347 1.6347 1.6542 1.6542 1.8993 1.8993 2.0399 2.0399 2.1823 2.1823 2.3384 2.3384 2.9242 2.9242 3.0605 3.0605 3.3382 3.3382 3.9514 3.9514 4.0092 4.0092 4.2464 4.2464 4.3431 4.3431 4.8678 4.8678 5.0733 5.0733 5.4335 5.4335 5.5024 5.5024 6.7764 6.7764 7.0034 7.0034 7.0310 7.0310 7.2330 7.2330 7.4372 7.4372 9.5595 9.5595 9.6098 9.6098 9.7608 9.7608 10.2328 10.2328 10.9498 10.9498 12.0314 12.0314 12.0499 12.0499 12.1352 12.1352 13.1178 13.1178 13.3488 13.3489 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 ( 7246 PWs) bands (ev): -7.0844 -7.0844 -7.0844 -7.0844 -6.5858 -6.5858 -6.5858 -6.5858 -3.7126 -3.7126 -3.7126 -3.7126 -3.6089 -3.6089 -3.6089 -3.6089 0.9269 0.9269 0.9269 0.9269 0.9764 0.9764 0.9764 0.9764 1.0593 1.0593 1.0593 1.0593 1.1382 1.1382 1.1382 1.1382 1.2523 1.2523 1.2523 1.2523 1.3587 1.3587 1.3587 1.3587 1.4618 1.4618 1.4618 1.4618 1.5185 1.5185 1.5185 1.5185 1.5570 1.5570 1.5570 1.5570 1.6321 1.6321 1.6321 1.6321 1.9586 1.9586 1.9586 1.9586 2.1939 2.1939 2.1939 2.1939 2.9047 2.9047 2.9047 2.9047 3.8978 3.8978 3.8978 3.8978 4.5264 4.5264 4.5264 4.5264 4.8468 4.8468 4.8468 4.8468 5.6199 5.6199 5.6199 5.6199 6.2029 6.2029 6.2029 6.2029 6.3397 6.3397 6.3397 6.3397 7.1857 7.1857 7.1857 7.1857 9.6380 9.6380 9.6380 9.6380 9.8384 9.8384 9.8384 9.8384 11.3448 11.3448 11.3448 11.3448 11.7169 11.7169 11.7169 11.7169 13.1184 13.1184 13.1184 13.1184 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 ( 7248 PWs) bands (ev): -6.8277 -6.8277 -6.8277 -6.8277 -6.8276 -6.8276 -6.8276 -6.8276 -3.7131 -3.7131 -3.7131 -3.7131 -3.7122 -3.7122 -3.7122 -3.7122 0.8939 0.8939 0.8939 0.8939 0.9274 0.9274 0.9274 0.9274 1.0433 1.0433 1.0433 1.0433 1.0870 1.0870 1.0870 1.0870 1.2971 1.2971 1.2971 1.2971 1.3057 1.3057 1.3057 1.3057 1.4960 1.4960 1.4960 1.4960 1.5011 1.5011 1.5011 1.5011 1.5954 1.5954 1.5954 1.5954 1.6037 1.6037 1.6037 1.6037 2.0702 2.0702 2.0702 2.0702 2.0884 2.0884 2.0884 2.0884 3.6150 3.6150 3.6150 3.6150 3.6220 3.6220 3.6220 3.6220 4.6898 4.6898 4.6898 4.6898 4.6909 4.6909 4.6909 4.6909 6.1871 6.1871 6.1871 6.1871 6.2021 6.2021 6.2021 6.2021 6.4813 6.4813 6.4813 6.4813 6.4904 6.4904 6.4904 6.4904 9.6193 9.6193 9.6193 9.6193 9.6265 9.6265 9.6265 9.6265 11.2936 11.2936 11.2936 11.2936 11.2953 11.2953 11.2953 11.2953 13.6611 13.6612 13.6615 13.6624 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 ( 7256 PWs) bands (ev): -7.3117 -7.3117 -6.6677 -6.6677 -6.6611 -6.6611 -6.6610 -6.6610 -3.7890 -3.7890 -3.7884 -3.7884 -3.6521 -3.6521 -3.5068 -3.5068 0.8769 0.8769 0.9019 0.9019 0.9693 0.9693 0.9708 0.9708 1.0459 1.0459 1.0799 1.0799 1.1161 1.1161 1.1819 1.1819 1.2144 1.2144 1.2808 1.2808 1.2965 1.2965 1.3755 1.3755 1.4486 1.4486 1.4822 1.4822 1.5104 1.5104 1.5368 1.5368 1.5721 1.5721 1.6129 1.6129 1.6271 1.6271 1.6518 1.6518 1.9888 1.9888 2.2427 2.2427 2.2512 2.2512 2.3042 2.3042 3.1427 3.1427 3.1454 3.1454 3.4536 3.4536 3.9001 3.9001 3.9100 3.9100 4.6012 4.6012 4.8025 4.8025 4.8081 4.8081 4.8612 4.8612 5.7907 5.7907 5.8006 5.8006 6.6731 6.6731 6.7714 6.7714 6.7769 6.7769 7.1307 7.1307 7.1500 7.1500 9.2684 9.2684 9.6781 9.6781 10.0697 10.0697 10.0913 10.0913 10.6585 10.6585 11.6609 11.6609 11.8090 11.8090 11.8318 11.8318 13.3015 13.3015 13.3053 13.3053 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 ( 7264 PWs) bands (ev): -6.9945 -6.9945 -6.9945 -6.9945 -6.6331 -6.6331 -6.6330 -6.6330 -3.8062 -3.8062 -3.8059 -3.8059 -3.6819 -3.6819 -3.6806 -3.6806 0.8448 0.8448 0.8524 0.8524 0.9317 0.9317 0.9390 0.9390 1.0259 1.0259 1.0526 1.0526 1.0861 1.0861 1.0882 1.0882 1.2614 1.2614 1.2885 1.2885 1.3526 1.3526 1.3699 1.3699 1.4789 1.4789 1.4871 1.4871 1.5261 1.5261 1.5308 1.5308 1.5888 1.5888 1.5945 1.5945 1.6318 1.6318 1.6464 1.6464 2.0983 2.0983 2.1058 2.1058 2.5161 2.5161 2.5203 2.5203 2.9112 2.9112 2.9160 2.9160 4.0599 4.0599 4.0662 4.0662 4.2476 4.2476 4.2571 4.2571 5.0929 5.0929 5.0937 5.0937 5.5735 5.5735 5.5745 5.5745 6.1561 6.1561 6.1630 6.1630 6.4184 6.4184 6.4222 6.4222 6.9256 6.9256 6.9266 6.9266 9.6376 9.6376 9.6390 9.6390 9.9708 9.9708 9.9795 9.9795 10.9764 10.9764 10.9775 10.9775 11.4337 11.4337 11.4431 11.4431 13.0048 13.0048 13.0123 13.0124 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 ( 7244 PWs) bands (ev): -6.7930 -6.7930 -6.7928 -6.7928 -6.7928 -6.7928 -6.7928 -6.7928 -3.8245 -3.8245 -3.8245 -3.8245 -3.8242 -3.8242 -3.8236 -3.8236 0.8215 0.8215 0.8334 0.8334 0.8354 0.8354 0.9290 0.9290 0.9536 0.9536 1.0324 1.0324 1.0420 1.0420 1.0473 1.0473 1.3332 1.3332 1.3431 1.3431 1.3637 1.3637 1.3735 1.3735 1.4967 1.4967 1.5131 1.5131 1.5213 1.5213 1.5408 1.5408 1.6162 1.6162 1.6323 1.6323 1.6389 1.6389 1.6397 1.6397 2.3679 2.3679 2.3849 2.3849 2.3855 2.3855 2.4089 2.4089 3.4572 3.4572 3.4606 3.4606 3.4628 3.4628 3.4653 3.4653 4.9657 4.9657 4.9768 4.9768 4.9783 4.9783 4.9788 4.9788 5.8435 5.8435 5.8567 5.8567 5.8685 5.8685 5.8714 5.8714 6.4126 6.4126 6.4237 6.4237 6.4299 6.4299 6.4341 6.4341 9.8637 9.8637 9.8678 9.8678 9.8681 9.8681 9.8698 9.8698 10.9915 10.9915 11.0023 11.0023 11.0032 11.0032 11.0081 11.0081 13.2668 13.2673 13.2929 13.3046 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 ( 7208 PWs) bands (ev): -6.7565 -6.7565 -6.7562 -6.7562 -6.7562 -6.7562 -6.7562 -6.7562 -3.9340 -3.9340 -3.9340 -3.9340 -3.9340 -3.9340 -3.9332 -3.9332 0.7739 0.7739 0.7739 0.7739 0.7739 0.7739 0.8737 0.8737 0.9391 0.9391 1.0255 1.0255 1.0255 1.0255 1.0255 1.0255 1.3709 1.3709 1.4013 1.4013 1.4013 1.4013 1.4013 1.4013 1.5131 1.5131 1.5398 1.5398 1.5398 1.5398 1.5398 1.5398 1.6618 1.6618 1.6618 1.6618 1.6618 1.6618 1.6718 1.6718 2.7870 2.7870 2.7998 2.7998 2.7998 2.7998 2.7998 2.7998 3.1634 3.1634 3.1634 3.1634 3.1634 3.1634 3.1972 3.1972 5.5968 5.5968 5.5968 5.5968 5.5968 5.5968 5.6497 5.6497 5.6809 5.6809 5.7038 5.7038 5.7038 5.7038 5.7038 5.7038 5.8513 5.8513 5.8513 5.8513 5.8513 5.8513 5.8666 5.8666 9.7833 9.7833 9.7833 9.7833 9.7833 9.7833 9.7932 9.7932 11.2090 11.2090 11.2508 11.2508 11.2508 11.2508 11.2508 11.2508 12.8926 12.8932 12.9580 12.9580 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 ( 7246 PWs) bands (ev): -7.0846 -7.0846 -7.0846 -7.0846 -6.5853 -6.5853 -6.5852 -6.5852 -3.7465 -3.7465 -3.7460 -3.7460 -3.5735 -3.5735 -3.5717 -3.5717 0.8686 0.8686 0.8953 0.8953 0.9339 0.9339 0.9449 0.9449 1.0627 1.0627 1.0727 1.0727 1.1467 1.1467 1.1790 1.1790 1.2419 1.2419 1.2668 1.2668 1.3460 1.3460 1.4050 1.4050 1.4584 1.4584 1.4597 1.4597 1.5061 1.5061 1.5333 1.5333 1.5448 1.5448 1.5836 1.5836 1.6117 1.6117 1.6415 1.6415 1.9283 1.9283 1.9293 1.9293 2.2286 2.2286 2.2376 2.2376 3.1903 3.1903 3.1941 3.1941 3.6497 3.6497 3.6500 3.6500 4.2435 4.2435 4.2441 4.2441 5.1669 5.1669 5.1777 5.1777 5.4098 5.4098 5.4126 5.4126 6.2002 6.2002 6.2005 6.2005 6.4447 6.4447 6.4540 6.4540 7.3446 7.3446 7.3496 7.3496 9.5553 9.5553 9.5564 9.5564 9.7533 9.7533 9.7653 9.7653 11.3560 11.3560 11.3599 11.3599 11.5564 11.5564 11.5591 11.5591 13.1086 13.1086 13.1130 13.1130 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 8.3310 ev ! total energy = -761.06875995 Ry Harris-Foulkes estimate = -761.06875996 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -306.89589659 Ry hartree contribution = 242.13297796 Ry xc contribution = -229.73493762 Ry ewald contribution = -466.57090370 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file ZnS2.save init_run : 3.02s CPU 3.48s WALL ( 1 calls) electrons : 81.34s CPU 81.98s WALL ( 1 calls) Called by init_run: wfcinit : 2.43s CPU 2.51s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 71.06s CPU 71.57s WALL ( 9 calls) sum_band : 8.96s CPU 9.06s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.09s WALL ( 9 calls) newd : 1.25s CPU 1.26s WALL ( 9 calls) mix_rho : 0.06s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 209 calls) cegterg : 69.75s CPU 70.23s WALL ( 99 calls) Called by sum_band: sum_band:bec : 1.38s CPU 1.42s WALL ( 99 calls) addusdens : 0.36s CPU 0.36s WALL ( 9 calls) Called by *egterg: h_psi : 39.73s CPU 40.12s WALL ( 481 calls) s_psi : 3.34s CPU 3.33s WALL ( 481 calls) g_psi : 0.02s CPU 0.03s WALL ( 371 calls) cdiaghg : 23.82s CPU 23.92s WALL ( 459 calls) cegterg:over : 2.51s CPU 2.48s WALL ( 371 calls) cegterg:upda : 1.04s CPU 1.04s WALL ( 371 calls) cegterg:last : 0.46s CPU 0.46s WALL ( 99 calls) cdiaghg:chol : 0.85s CPU 0.87s WALL ( 459 calls) cdiaghg:inve : 0.66s CPU 0.67s WALL ( 459 calls) cdiaghg:para : 2.09s CPU 2.17s WALL ( 918 calls) Called by h_psi: h_psi:vloc : 33.69s CPU 34.13s WALL ( 481 calls) h_psi:vnl : 6.00s CPU 5.95s WALL ( 481 calls) add_vuspsi : 3.00s CPU 3.01s WALL ( 481 calls) General routines calbec : 4.10s CPU 3.98s WALL ( 580 calls) fft : 0.25s CPU 0.27s WALL ( 273 calls) ffts : 0.05s CPU 0.05s WALL ( 72 calls) fftw : 38.86s CPU 39.42s WALL ( 150648 calls) interpolate : 0.10s CPU 0.11s WALL ( 72 calls) Parallel routines fft_scatter : 32.42s CPU 32.82s WALL ( 150993 calls) PWSCF : 1m30.61s CPU 1m32.74s WALL This run was terminated on: 9: 8:20 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=