Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:57: 4 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 35 9 2132 931 141 Max 61 36 10 2137 951 146 Sum 2185 1265 357 76813 33881 5185 bravais-lattice index = 14 lattice parameter (alat) = 9.2049 a.u. unit-cell volume = 779.9215 (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 = 47.0000 Ry charge density cutoff = 324.0000 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)= 9.204855 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 O 6.00 15.99940 O( 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 = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 76813 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 33881 G-vectors FFT dimensions: ( 45, 45, 45) 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 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2132) G-vector shells 0.00 Mb ( 443) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.73 Mb ( 244, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.88 Mb ( 248, 2, 116) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.98632, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 31.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 5.9 secs total energy = -851.55655015 Ry Harris-Foulkes estimate = -852.18057181 Ry estimated scf accuracy < 1.06623060 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 3.5 total cpu time spent up to now is 10.7 secs total energy = -851.92841652 Ry Harris-Foulkes estimate = -852.14854761 Ry estimated scf accuracy < 0.39671476 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 2.7 total cpu time spent up to now is 13.7 secs total energy = -851.99414771 Ry Harris-Foulkes estimate = -851.99652189 Ry estimated scf accuracy < 0.00896816 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-06, avg # of iterations = 6.1 total cpu time spent up to now is 20.0 secs total energy = -852.02137120 Ry Harris-Foulkes estimate = -852.03606251 Ry estimated scf accuracy < 0.02863302 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-06, avg # of iterations = 5.0 total cpu time spent up to now is 26.2 secs total energy = -852.02715294 Ry Harris-Foulkes estimate = -852.02720376 Ry estimated scf accuracy < 0.00011690 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 3.0 total cpu time spent up to now is 30.5 secs total energy = -852.02718922 Ry Harris-Foulkes estimate = -852.02719937 Ry estimated scf accuracy < 0.00003907 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-08, avg # of iterations = 1.1 total cpu time spent up to now is 33.0 secs total energy = -852.02718426 Ry Harris-Foulkes estimate = -852.02719119 Ry estimated scf accuracy < 0.00001704 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 2.7 total cpu time spent up to now is 36.4 secs total energy = -852.02718774 Ry Harris-Foulkes estimate = -852.02718783 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 4.7 total cpu time spent up to now is 42.4 secs total energy = -852.02718785 Ry Harris-Foulkes estimate = -852.02718794 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 3.5 total cpu time spent up to now is 46.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4169 PWs) bands (ev): -13.7322 -13.7322 -12.9904 -12.9904 -12.9904 -12.9904 -12.9904 -12.9904 -7.0009 -7.0009 -6.9961 -6.9961 -6.9961 -6.9961 -6.5972 -6.5972 1.2213 1.2213 1.2213 1.2213 1.2293 1.2293 1.2360 1.2360 2.2720 2.2720 2.2720 2.2720 2.2749 2.2749 2.9084 2.9084 2.9084 2.9084 3.0831 3.0831 3.0898 3.0898 3.0898 3.0898 3.1675 3.1675 3.1675 3.1675 3.5949 3.5949 3.6901 3.6901 3.6901 3.6901 3.7640 3.7640 3.7792 3.7792 3.7792 3.7792 3.9091 3.9091 3.9091 3.9091 3.9583 3.9583 4.0260 4.0260 4.0260 4.0260 4.0839 4.0839 4.1455 4.1455 4.1730 4.1730 4.1730 4.1730 4.2817 4.2817 4.2954 4.2954 4.2954 4.2954 5.8822 5.8822 5.8822 5.8822 5.9136 5.9136 8.7776 8.7776 8.7776 8.7776 8.8142 8.8142 9.0786 9.0786 9.0786 9.0786 12.0821 12.0821 12.5044 12.5044 12.5239 12.5239 12.5239 12.5239 12.7192 12.7192 16.1487 16.1487 16.1628 16.1628 16.1628 16.1628 19.2788 19.2788 19.3059 19.3059 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 0.2000 ( 4224 PWs) bands (ev): -13.6611 -13.6611 -13.0598 -13.0598 -12.9812 -12.9812 -12.9812 -12.9812 -7.0151 -7.0151 -7.0079 -7.0079 -6.9850 -6.9850 -6.6647 -6.6647 1.0729 1.0729 1.1344 1.1344 1.1883 1.1883 1.2526 1.2526 2.1322 2.1322 2.2186 2.2186 2.3499 2.3499 2.5645 2.5645 2.8728 2.8728 2.9287 2.9287 3.0084 3.0084 3.0981 3.0981 3.2119 3.2119 3.2969 3.2969 3.3916 3.3916 3.5357 3.5357 3.6775 3.6775 3.7287 3.7287 3.7831 3.7831 3.8438 3.8438 3.8979 3.8979 3.9547 3.9547 3.9936 3.9936 4.0238 4.0238 4.0910 4.0910 4.1006 4.1006 4.2258 4.2258 4.2484 4.2484 4.4353 4.4353 4.5287 4.5287 4.6154 4.6154 4.8988 4.8988 5.8384 5.8384 6.1944 6.1944 6.2136 6.2136 8.5753 8.5753 8.6105 8.6105 8.6562 8.6562 8.7935 8.7935 9.0355 9.0355 11.5805 11.5805 12.3680 12.3680 12.4946 12.4946 12.7046 12.7046 13.3221 13.3221 15.8625 15.8625 16.0561 16.0561 16.1343 16.1343 19.2102 19.2104 19.2675 19.2940 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 0.4000 ( 4220 PWs) bands (ev): -13.4743 -13.4743 -13.2439 -13.2439 -12.9662 -12.9662 -12.9661 -12.9661 -7.0363 -7.0363 -7.0295 -7.0295 -6.9294 -6.9294 -6.8091 -6.8091 0.8659 0.8659 0.9047 0.9047 1.1644 1.1644 1.2395 1.2395 2.0460 2.0460 2.1310 2.1310 2.3889 2.3889 2.4735 2.4735 2.7691 2.7691 2.8307 2.8307 2.9277 2.9277 3.0180 3.0180 3.1782 3.1782 3.3125 3.3125 3.4003 3.4003 3.4476 3.4476 3.6848 3.6848 3.7119 3.7119 3.8087 3.8087 3.8689 3.8689 3.9108 3.9108 3.9526 3.9526 4.0307 4.0307 4.0511 4.0511 4.1631 4.1631 4.2156 4.2156 4.2430 4.2430 4.2940 4.2940 4.5956 4.5956 4.6333 4.6333 5.2056 5.2056 5.5384 5.5384 6.2489 6.2489 7.0238 7.0238 7.0782 7.0782 7.5697 7.5697 7.9859 7.9859 8.0532 8.0532 8.8312 8.8312 8.9300 8.9300 11.5360 11.5360 11.9538 11.9538 12.4972 12.4972 12.6077 12.6077 14.2662 14.2662 15.1307 15.1307 15.9311 15.9311 16.0184 16.0184 18.6392 18.6392 18.9653 18.9653 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 0.2000 0.2000 ( 4222 PWs) bands (ev): -13.5944 -13.5944 -13.0429 -13.0429 -13.0429 -13.0429 -12.9790 -12.9790 -7.0328 -7.0328 -7.0101 -7.0101 -6.9963 -6.9963 -6.7291 -6.7291 0.8962 0.8962 1.1414 1.1414 1.2099 1.2099 1.2644 1.2644 2.0768 2.0768 2.1602 2.1602 2.2762 2.2762 2.3486 2.3486 2.7050 2.7050 2.8119 2.8119 2.9034 2.9034 3.0137 3.0137 3.2592 3.2592 3.3637 3.3637 3.4521 3.4521 3.5827 3.5827 3.7218 3.7218 3.7737 3.7737 3.8282 3.8282 3.8700 3.8700 3.9277 3.9277 3.9715 3.9715 4.0113 4.0113 4.0558 4.0558 4.1234 4.1234 4.1523 4.1523 4.3880 4.3880 4.4861 4.4861 4.5197 4.5197 4.6921 4.6921 4.9404 4.9404 4.9711 4.9711 6.0890 6.0890 6.1699 6.1699 6.4893 6.4893 8.4156 8.4156 8.4681 8.4681 8.5416 8.5416 8.6081 8.6081 8.7953 8.7953 11.4723 11.4723 12.3555 12.3555 12.4457 12.4457 12.6851 12.6851 13.6811 13.6811 15.7911 15.7911 15.8934 15.8934 16.0617 16.0617 18.7055 18.7055 18.8788 18.8788 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 0.2000 0.4000 ( 4238 PWs) bands (ev): -13.4205 -13.4205 -13.2089 -13.2089 -13.0078 -13.0078 -12.9832 -12.9832 -7.0536 -7.0536 -7.0324 -7.0324 -6.9706 -6.9706 -6.8647 -6.8647 0.7902 0.7902 0.9569 0.9569 1.1998 1.1998 1.2966 1.2966 1.8580 1.8580 1.9402 1.9402 2.2252 2.2252 2.4178 2.4178 2.5680 2.5680 2.7550 2.7550 2.8285 2.8285 2.9157 2.9157 3.3923 3.3923 3.4631 3.4631 3.4972 3.4972 3.6060 3.6060 3.7195 3.7195 3.7560 3.7560 3.8292 3.8292 3.8734 3.8734 3.9319 3.9319 3.9921 3.9921 4.0666 4.0666 4.1203 4.1203 4.1937 4.1937 4.2454 4.2454 4.3413 4.3413 4.4057 4.4057 4.7869 4.7869 4.9272 4.9272 5.2806 5.2806 5.5944 5.5944 6.4069 6.4069 6.9072 6.9072 7.1904 7.1904 7.5422 7.5422 7.8593 7.8593 8.0448 8.0448 8.5279 8.5279 8.6256 8.6256 11.6237 11.6237 12.0825 12.0825 12.4121 12.4121 12.5744 12.5744 14.4412 14.4412 15.2392 15.2392 15.7867 15.7867 15.9695 15.9695 18.1844 18.1844 18.4848 18.4848 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 0.4000 0.4000 ( 4252 PWs) bands (ev): -13.2836 -13.2836 -13.1250 -13.1250 -13.1249 -13.1249 -13.0380 -13.0380 -7.0689 -7.0689 -7.0410 -7.0410 -7.0285 -7.0285 -6.9692 -6.9692 0.7820 0.7820 0.9728 0.9728 1.0313 1.0313 1.2159 1.2159 1.8233 1.8233 2.0065 2.0065 2.0168 2.0168 2.1695 2.1695 2.6437 2.6437 2.7071 2.7071 2.7265 2.7265 2.7757 2.7757 3.5209 3.5209 3.5735 3.5735 3.6488 3.6488 3.7111 3.7111 3.7539 3.7539 3.7932 3.7932 3.8389 3.8389 3.8751 3.8751 3.9864 3.9864 4.0653 4.0653 4.1065 4.1065 4.1531 4.1531 4.1676 4.1676 4.2326 4.2326 4.2875 4.2875 4.3918 4.3918 5.2897 5.2897 5.5676 5.5676 5.6168 5.6168 5.6446 5.6446 6.8974 6.8974 6.9455 6.9455 7.3131 7.3131 7.3960 7.3960 7.5501 7.5501 7.9125 7.9125 7.9942 7.9942 8.1192 8.1192 11.8823 11.8823 12.1867 12.1867 12.2465 12.2465 12.4286 12.4286 14.8585 14.8585 15.3543 15.3543 15.4915 15.4915 15.7776 15.7776 17.8809 17.8809 18.1549 18.1549 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 = 0.2000 0.2000 0.2000 ( 4244 PWs) bands (ev): -13.5323 -13.5323 -13.0336 -13.0336 -13.0326 -13.0326 -13.0325 -13.0325 -7.0425 -7.0425 -7.0404 -7.0404 -7.0036 -7.0036 -6.7911 -6.7911 0.7791 0.7791 1.2330 1.2330 1.2414 1.2414 1.2479 1.2479 1.9640 1.9640 1.9841 1.9841 2.1736 2.1736 2.4947 2.4947 2.5054 2.5054 2.6229 2.6229 2.6274 2.6274 3.0635 3.0635 3.3117 3.3117 3.4588 3.4588 3.5367 3.5367 3.7093 3.7093 3.7502 3.7502 3.7990 3.7990 3.8710 3.8710 3.8856 3.8856 3.9365 3.9365 3.9872 3.9872 4.0175 4.0175 4.0630 4.0630 4.2432 4.2432 4.2593 4.2593 4.4760 4.4760 4.6307 4.6307 4.6838 4.6838 4.9871 4.9871 5.0042 5.0042 5.0113 5.0113 6.0700 6.0700 6.5241 6.5241 6.5261 6.5261 8.2605 8.2605 8.4073 8.4073 8.4112 8.4112 8.4604 8.4604 8.4685 8.4685 11.4445 11.4445 12.4224 12.4224 12.4330 12.4330 12.6802 12.6802 13.9011 13.9011 15.8343 15.8343 15.8434 15.8434 15.8435 15.8435 18.1220 18.1220 18.6643 18.6668 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 = 0.2000 0.2000 0.4000 ( 4247 PWs) bands (ev): -13.3720 -13.3720 -13.1802 -13.1802 -13.0168 -13.0168 -13.0164 -13.0164 -7.0733 -7.0733 -7.0622 -7.0622 -7.0005 -7.0005 -6.9166 -6.9166 0.7369 0.7369 0.9459 0.9459 1.3025 1.3025 1.3954 1.3954 1.7203 1.7203 1.8484 1.8484 2.2196 2.2196 2.3732 2.3732 2.4332 2.4332 2.5384 2.5384 2.6369 2.6369 2.8373 2.8373 3.4538 3.4538 3.5536 3.5536 3.6276 3.6276 3.7169 3.7169 3.7650 3.7650 3.7858 3.7858 3.8734 3.8734 3.9086 3.9086 3.9407 3.9407 3.9896 3.9896 4.0855 4.0855 4.1500 4.1500 4.2493 4.2493 4.3073 4.3073 4.6189 4.6189 4.7350 4.7350 4.8370 4.8370 4.9052 4.9052 5.4618 5.4618 5.6321 5.6321 6.4587 6.4587 6.9380 6.9380 7.1483 7.1483 7.4985 7.4985 7.7596 7.7596 7.9424 7.9424 8.3378 8.3378 8.3636 8.3636 11.7035 11.7035 12.1617 12.1617 12.4894 12.4894 12.6080 12.6080 14.5174 14.5174 15.2347 15.2347 15.8173 15.8173 15.8909 15.8909 17.6457 17.6457 17.9252 17.9252 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 = 0.2000 0.4000 0.4000 ( 4248 PWs) bands (ev): -13.2505 -13.2505 -13.1140 -13.1140 -13.1136 -13.1136 -13.0507 -13.0507 -7.0994 -7.0994 -7.0836 -7.0836 -7.0618 -7.0618 -7.0188 -7.0188 0.7940 0.7940 1.0596 1.0596 1.0801 1.0801 1.3511 1.3511 1.6641 1.6641 1.9075 1.9075 2.0389 2.0389 2.1972 2.1972 2.4487 2.4487 2.4890 2.4890 2.5333 2.5333 2.6461 2.6461 3.6068 3.6068 3.6788 3.6788 3.7017 3.7017 3.7540 3.7540 3.8002 3.8002 3.8287 3.8287 3.8587 3.8587 3.9027 3.9027 3.9745 3.9745 4.0418 4.0418 4.0828 4.0828 4.1125 4.1125 4.3690 4.3690 4.4721 4.4721 4.5452 4.5452 4.6906 4.6906 5.4247 5.4247 5.5192 5.5192 5.7567 5.7567 5.7893 5.7893 6.7737 6.7737 6.9449 6.9449 7.2231 7.2231 7.3337 7.3337 7.4161 7.4161 7.7585 7.7585 7.8214 7.8214 7.8708 7.8708 12.0219 12.0219 12.3581 12.3581 12.4205 12.4205 12.5761 12.5761 14.8950 14.8950 15.4061 15.4061 15.4952 15.4952 15.7707 15.7707 17.2002 17.2002 17.5433 17.5434 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 = 0.4000 0.4000 0.4000 ( 4236 PWs) bands (ev): -13.1726 -13.1726 -13.0959 -13.0959 -13.0955 -13.0955 -13.0953 -13.0953 -7.1411 -7.1411 -7.1409 -7.1409 -7.1249 -7.1249 -7.1071 -7.1071 0.9167 0.9167 1.1606 1.1606 1.2017 1.2017 1.2107 1.2107 1.8048 1.8048 1.8188 1.8188 2.0232 2.0232 2.1989 2.1989 2.2219 2.2219 2.3163 2.3163 2.3346 2.3346 2.3354 2.3354 3.6966 3.6966 3.7266 3.7266 3.7347 3.7347 3.7659 3.7659 3.8307 3.8307 3.8510 3.8510 3.8529 3.8529 3.8803 3.8803 4.0001 4.0001 4.0374 4.0374 4.0441 4.0441 4.0680 4.0680 4.7566 4.7566 4.7672 4.7672 4.8081 4.8081 5.0302 5.0302 5.8464 5.8464 5.8638 5.8638 6.1038 6.1038 6.1133 6.1133 6.6712 6.6712 7.0226 7.0226 7.0276 7.0276 7.0900 7.0900 7.1852 7.1852 7.2000 7.2000 7.4025 7.4025 7.4049 7.4049 12.4105 12.4105 12.6499 12.6499 12.6558 12.6558 12.7360 12.7360 15.1525 15.1525 15.5865 15.5865 15.5885 15.5885 15.7059 15.7059 16.5026 16.5026 16.7236 16.7292 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 0.4000 0.2000 ( 4238 PWs) bands (ev): -13.4205 -13.4205 -13.2090 -13.2090 -13.0077 -13.0077 -12.9832 -12.9832 -7.0517 -7.0517 -7.0468 -7.0468 -6.9605 -6.9605 -6.8616 -6.8616 0.7713 0.7713 0.8835 0.8835 1.2175 1.2175 1.2771 1.2771 2.0343 2.0343 2.0872 2.0872 2.2366 2.2366 2.2822 2.2822 2.6608 2.6608 2.7190 2.7190 2.7730 2.7730 2.8129 2.8129 3.3358 3.3358 3.4207 3.4207 3.5359 3.5359 3.5862 3.5862 3.7474 3.7474 3.7681 3.7681 3.8442 3.8442 3.9029 3.9029 3.9468 3.9468 3.9616 3.9616 4.0521 4.0521 4.0946 4.0946 4.1726 4.1726 4.2882 4.2882 4.3495 4.3495 4.4685 4.4685 4.7534 4.7534 4.8589 4.8589 5.3139 5.3139 5.6024 5.6024 6.3792 6.3792 7.0124 7.0124 7.0994 7.0994 7.5388 7.5388 7.9322 7.9322 7.9409 7.9409 8.6022 8.6022 8.6543 8.6543 11.6176 11.6176 12.0041 12.0041 12.4659 12.4659 12.5754 12.5754 14.4017 14.4017 15.1375 15.1375 15.9171 15.9171 15.9434 15.9434 18.2540 18.2540 18.3776 18.3776 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 11.0600 ev ! total energy = -852.02718789 Ry Harris-Foulkes estimate = -852.02718789 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -279.40232766 Ry hartree contribution = 242.34613977 Ry xc contribution = -248.64330639 Ry ewald contribution = -566.32769361 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file ZnO2.save init_run : 1.30s CPU 1.35s WALL ( 1 calls) electrons : 42.72s CPU 43.25s WALL ( 1 calls) Called by init_run: wfcinit : 1.03s CPU 1.05s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 37.58s CPU 38.01s WALL ( 10 calls) sum_band : 4.42s CPU 4.47s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.68s CPU 0.70s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.07s WALL ( 231 calls) cegterg : 36.82s CPU 37.20s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.63s WALL ( 110 calls) addusdens : 0.30s CPU 0.32s WALL ( 10 calls) Called by *egterg: h_psi : 19.68s CPU 19.92s WALL ( 508 calls) s_psi : 2.07s CPU 2.06s WALL ( 508 calls) g_psi : 0.05s CPU 0.04s WALL ( 387 calls) cdiaghg : 12.10s CPU 12.28s WALL ( 497 calls) cegterg:over : 1.51s CPU 1.46s WALL ( 387 calls) cegterg:upda : 1.02s CPU 1.04s WALL ( 387 calls) cegterg:last : 0.48s CPU 0.46s WALL ( 119 calls) cdiaghg:chol : 0.75s CPU 0.76s WALL ( 497 calls) cdiaghg:inve : 0.62s CPU 0.60s WALL ( 497 calls) cdiaghg:para : 0.97s CPU 1.02s WALL ( 994 calls) Called by h_psi: h_psi:vloc : 15.91s CPU 16.10s WALL ( 508 calls) h_psi:vnl : 3.71s CPU 3.76s WALL ( 508 calls) add_vuspsi : 1.90s CPU 1.92s WALL ( 508 calls) General routines calbec : 2.43s CPU 2.45s WALL ( 618 calls) fft : 0.11s CPU 0.10s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 17.59s CPU 17.63s WALL ( 180768 calls) interpolate : 0.05s CPU 0.04s WALL ( 84 calls) Parallel routines fft_scatter : 5.32s CPU 5.59s WALL ( 181177 calls) PWSCF : 46.34s CPU 52.13s WALL This run was terminated on: 20:57:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=