Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:47 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 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 61 36 10 2155 976 150 Max 62 37 11 2158 995 153 Sum 2209 1305 373 77605 35513 5449 bravais-lattice index = 14 lattice parameter (alat) = 9.2375 a.u. unit-cell volume = 788.2610 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 48.0000 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)= 9.237548 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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) Sn 14.00 118.71000 Sn( 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: 77605 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 35513 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 264, 124) NL pseudopotentials 0.50 Mb ( 132, 248) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2157) G-vector shells 0.00 Mb ( 451) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.00 Mb ( 264, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 0.94 Mb ( 248, 2, 124) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 103.99561, renormalised to 104.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 31.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 6.4 secs total energy = -908.88488875 Ry Harris-Foulkes estimate = -911.66916391 Ry estimated scf accuracy < 3.74570994 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-03, avg # of iterations = 3.0 total cpu time spent up to now is 10.9 secs total energy = -910.18522320 Ry Harris-Foulkes estimate = -911.93092264 Ry estimated scf accuracy < 3.53658566 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-03, avg # of iterations = 2.0 total cpu time spent up to now is 13.8 secs total energy = -910.42570655 Ry Harris-Foulkes estimate = -910.57680361 Ry estimated scf accuracy < 0.30939420 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-04, avg # of iterations = 4.0 total cpu time spent up to now is 19.1 secs total energy = -910.87396274 Ry Harris-Foulkes estimate = -910.97246767 Ry estimated scf accuracy < 0.33006964 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 21.8 secs total energy = -910.84451703 Ry Harris-Foulkes estimate = -910.88465088 Ry estimated scf accuracy < 0.12085307 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 2.0 total cpu time spent up to now is 25.2 secs total energy = -910.87318791 Ry Harris-Foulkes estimate = -910.87329662 Ry estimated scf accuracy < 0.00190122 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 7.9 total cpu time spent up to now is 32.3 secs total energy = -910.87333461 Ry Harris-Foulkes estimate = -910.87367740 Ry estimated scf accuracy < 0.00135005 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 1.0 total cpu time spent up to now is 35.1 secs total energy = -910.87314988 Ry Harris-Foulkes estimate = -910.87337414 Ry estimated scf accuracy < 0.00053442 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-07, avg # of iterations = 3.0 total cpu time spent up to now is 39.2 secs total energy = -910.87330991 Ry Harris-Foulkes estimate = -910.87331015 Ry estimated scf accuracy < 0.00000348 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-09, avg # of iterations = 2.1 total cpu time spent up to now is 42.4 secs total energy = -910.87330916 Ry Harris-Foulkes estimate = -910.87331024 Ry estimated scf accuracy < 0.00000279 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-09, avg # of iterations = 2.5 total cpu time spent up to now is 45.5 secs total energy = -910.87330939 Ry Harris-Foulkes estimate = -910.87330939 Ry estimated scf accuracy < 0.00000050 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-10, avg # of iterations = 3.4 total cpu time spent up to now is 49.7 secs total energy = -910.87330951 Ry Harris-Foulkes estimate = -910.87330952 Ry estimated scf accuracy < 0.00000016 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 1.0 total cpu time spent up to now is 52.4 secs total energy = -910.87330945 Ry Harris-Foulkes estimate = -910.87330951 Ry estimated scf accuracy < 0.00000013 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 3.1 total cpu time spent up to now is 56.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4385 PWs) bands (ev): -8.2077 -8.2077 -8.2077 -8.2077 -8.1782 -8.1782 -7.3109 -7.3109 -7.3109 -7.3109 -7.2031 -7.2031 -7.1932 -7.1932 -7.1932 -7.1932 -7.0951 -7.0951 -6.5030 -6.5030 -6.5030 -6.5030 -6.4736 -6.4736 -6.4041 -6.4041 -6.2992 -6.2992 -6.2992 -6.2992 -6.1460 -6.1460 -6.1460 -6.1460 -6.1150 -6.1150 -6.0700 -6.0700 -6.0700 -6.0700 -5.9393 -5.9393 -4.5368 -4.5368 -4.5050 -4.5050 -4.5050 -4.5050 -3.3610 -3.3610 -1.9790 -1.9790 -1.9790 -1.9790 -1.9580 -1.9580 5.8109 5.8109 5.8109 5.8109 5.8196 5.8196 7.0642 7.0642 7.0642 7.0642 7.1700 7.1700 7.7754 7.7754 7.7754 7.7754 10.0586 10.0586 10.0586 10.0586 10.0714 10.0714 10.4918 10.4918 10.6692 10.6692 10.6692 10.6692 11.5739 11.5739 11.9835 11.9835 11.9835 11.9835 12.0149 12.0149 12.3078 12.3078 12.5115 12.5115 12.5115 12.5115 13.1872 13.1872 13.2109 13.2109 13.2109 13.2109 15.5303 15.5303 20.8193 20.8193 20.8247 20.8247 20.8247 20.8247 21.6513 21.6513 22.0023 22.0023 22.0023 22.0023 22.6675 22.6675 23.1161 23.1161 23.1162 23.1163 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 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 ( 4428 PWs) bands (ev): -8.1453 -8.1453 -8.1358 -8.1358 -8.1081 -8.1081 -7.3530 -7.3530 -7.3476 -7.3476 -7.2685 -7.2685 -7.2229 -7.2229 -7.2114 -7.2114 -6.9837 -6.9837 -6.5360 -6.5360 -6.5056 -6.5056 -6.4634 -6.4634 -6.4352 -6.4352 -6.3748 -6.3748 -6.3151 -6.3151 -6.2172 -6.2172 -6.1739 -6.1739 -6.1220 -6.1220 -6.1055 -6.1055 -6.0858 -6.0858 -5.9475 -5.9475 -4.8301 -4.8301 -4.2285 -4.2285 -4.1567 -4.1567 -3.2685 -3.2685 -2.1354 -2.1354 -2.0861 -2.0861 -2.0310 -2.0310 5.3840 5.3840 5.4747 5.4747 6.1621 6.1621 7.2489 7.2489 7.3100 7.3100 7.5072 7.5072 7.6978 7.6978 8.4632 8.4632 9.7956 9.7956 9.9024 9.9024 10.0627 10.0627 10.3610 10.3610 10.6627 10.6627 10.8327 10.8327 11.2350 11.2350 11.6713 11.6713 12.0064 12.0064 12.1307 12.1307 12.3716 12.3716 12.4031 12.4031 12.5093 12.5093 12.9554 12.9554 13.1510 13.1510 13.2189 13.2189 16.3886 16.3886 20.0859 20.0859 20.2682 20.2682 20.4504 20.4504 22.0358 22.0358 22.2569 22.2569 22.5776 22.5776 22.7454 22.7454 23.1129 23.1129 23.3543 23.3543 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 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 ( 4416 PWs) bands (ev): -8.0059 -8.0059 -7.9900 -7.9900 -7.8974 -7.8974 -7.5914 -7.5914 -7.4578 -7.4578 -7.4251 -7.4251 -7.2360 -7.2360 -7.2297 -7.2297 -6.7600 -6.7600 -6.6388 -6.6388 -6.5215 -6.5215 -6.5158 -6.5158 -6.4223 -6.4223 -6.3828 -6.3828 -6.2693 -6.2693 -6.2535 -6.2535 -6.2280 -6.2280 -6.1438 -6.1438 -6.1072 -6.1072 -6.0832 -6.0832 -5.9152 -5.9152 -5.4826 -5.4826 -3.6498 -3.6498 -3.4156 -3.4156 -3.2340 -3.2340 -2.6548 -2.6548 -2.2676 -2.2676 -2.1854 -2.1854 4.9769 4.9769 5.0374 5.0374 7.1143 7.1143 7.4988 7.4988 7.5356 7.5356 7.6605 7.6605 8.3153 8.3153 8.9449 8.9449 9.3066 9.3066 9.4438 9.4438 9.5839 9.5839 10.2853 10.2853 10.8349 10.8349 11.0598 11.0598 11.2065 11.2065 11.3860 11.3860 11.7557 11.7557 11.7851 11.7851 12.3288 12.3288 12.4631 12.4631 12.6746 12.6746 12.9204 12.9204 13.0810 13.0810 13.2088 13.2088 17.8501 17.8501 19.2026 19.2026 19.4774 19.4774 19.7250 19.7250 22.2454 22.2454 22.3250 22.3250 22.7741 22.7741 23.0789 23.0789 23.5074 23.5074 24.1208 24.1208 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 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 ( 4419 PWs) bands (ev): -8.1222 -8.1222 -8.0656 -8.0656 -8.0150 -8.0150 -7.4229 -7.4229 -7.3889 -7.3889 -7.3124 -7.3124 -7.2507 -7.2507 -7.2324 -7.2324 -6.8862 -6.8862 -6.5576 -6.5576 -6.5235 -6.5235 -6.4885 -6.4885 -6.4332 -6.4332 -6.3858 -6.3858 -6.3453 -6.3453 -6.2450 -6.2450 -6.2102 -6.2102 -6.1328 -6.1328 -6.1044 -6.1044 -6.0879 -6.0879 -5.9456 -5.9456 -4.5696 -4.5696 -4.5118 -4.5118 -3.9211 -3.9211 -3.2042 -3.2042 -2.3683 -2.3683 -2.1566 -2.1566 -2.0342 -2.0342 5.2818 5.2818 5.7679 5.7679 5.7893 5.7893 7.3159 7.3159 7.4818 7.4818 7.7833 7.7833 7.9970 7.9970 8.6731 8.6731 9.1605 9.1605 9.8158 9.8158 10.4636 10.4636 10.6197 10.6197 10.6821 10.6821 10.7399 10.7399 11.3777 11.3777 11.4950 11.4950 11.7559 11.7559 11.9491 11.9491 11.9799 11.9799 12.3882 12.3882 12.5005 12.5005 13.0111 13.0111 13.1322 13.1322 13.2753 13.2753 16.9926 16.9926 19.8808 19.8808 19.9863 19.9863 20.1442 20.1442 21.8280 21.8280 22.5039 22.5039 22.7239 22.7239 22.9166 22.9166 23.3087 23.3087 23.4200 23.4200 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 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 ( 4419 PWs) bands (ev): -8.0014 -8.0014 -7.9064 -7.9064 -7.8675 -7.8675 -7.6114 -7.6114 -7.5087 -7.5087 -7.3925 -7.3925 -7.2950 -7.2950 -7.2833 -7.2833 -6.7282 -6.7282 -6.6393 -6.6393 -6.5352 -6.5352 -6.5216 -6.5216 -6.4482 -6.4482 -6.3894 -6.3894 -6.3552 -6.3552 -6.3254 -6.3254 -6.1434 -6.1434 -6.1311 -6.1311 -6.1014 -6.1014 -6.0742 -6.0742 -5.7973 -5.7973 -5.2093 -5.2093 -3.9891 -3.9891 -3.3996 -3.3996 -3.2786 -3.2786 -2.6041 -2.6041 -2.4146 -2.4146 -2.1799 -2.1799 5.1843 5.1843 5.3385 5.3385 6.5740 6.5740 7.3944 7.3944 7.5144 7.5144 7.7289 7.7289 8.2882 8.2882 9.2830 9.2830 9.5279 9.5279 9.6430 9.6430 9.8367 9.8367 10.5198 10.5198 10.8304 10.8304 10.9584 10.9584 11.0543 11.0543 11.3833 11.3833 11.6222 11.6222 11.7081 11.7081 11.8846 11.8846 12.0654 12.0654 12.6917 12.6917 12.9089 12.9089 13.1918 13.1918 13.2968 13.2968 18.2086 18.2086 19.3492 19.3492 19.4740 19.4740 19.6894 19.6894 21.8485 21.8485 22.2326 22.2326 22.6194 22.6194 22.9572 22.9572 23.7896 23.7896 24.3472 24.3472 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 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 ( 4426 PWs) bands (ev): -7.9169 -7.9169 -7.8330 -7.8330 -7.7638 -7.7638 -7.6974 -7.6974 -7.5555 -7.5555 -7.4503 -7.4503 -7.3591 -7.3591 -7.3342 -7.3342 -6.6732 -6.6732 -6.6234 -6.6234 -6.5831 -6.5831 -6.5473 -6.5473 -6.4745 -6.4745 -6.4211 -6.4211 -6.3970 -6.3970 -6.3592 -6.3592 -6.1386 -6.1386 -6.1172 -6.1172 -6.1023 -6.1023 -6.0734 -6.0734 -5.3544 -5.3544 -4.6832 -4.6832 -4.6101 -4.6101 -3.9290 -3.9290 -2.9639 -2.9639 -2.6503 -2.6503 -2.4709 -2.4709 -2.2991 -2.2991 5.5042 5.5042 5.9152 5.9152 5.9879 5.9879 6.6857 6.6857 8.1514 8.1514 8.2014 8.2014 8.4871 8.4871 9.2545 9.2545 9.6954 9.6954 9.7405 9.7405 9.8166 9.8166 10.0882 10.0882 10.8420 10.8420 11.0539 11.0539 11.1687 11.1687 11.1961 11.1961 11.5161 11.5161 11.6513 11.6513 11.7490 11.7490 11.9547 11.9547 12.7981 12.7981 12.9202 12.9202 13.0460 13.0460 13.0996 13.0996 18.8541 18.8541 19.3211 19.3211 19.4433 19.4433 19.5467 19.5467 21.9209 21.9209 22.1319 22.1319 22.3505 22.3505 22.5497 22.5497 24.3580 24.3580 24.6382 24.6382 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 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 ( 4419 PWs) bands (ev): -8.1220 -8.1220 -7.9767 -7.9767 -7.9515 -7.9515 -7.5033 -7.5033 -7.4234 -7.4234 -7.3947 -7.3947 -7.2490 -7.2490 -7.2180 -7.2180 -6.8075 -6.8075 -6.5608 -6.5608 -6.5559 -6.5559 -6.5116 -6.5116 -6.4437 -6.4437 -6.3955 -6.3955 -6.3186 -6.3186 -6.2490 -6.2490 -6.2121 -6.2121 -6.1367 -6.1367 -6.0915 -6.0915 -6.0900 -6.0900 -5.9364 -5.9364 -4.5378 -4.5378 -4.2158 -4.2158 -4.2047 -4.2047 -3.1116 -3.1116 -2.4207 -2.4207 -2.4113 -2.4113 -2.0278 -2.0278 5.5156 5.5156 5.5359 5.5359 5.9026 5.9026 7.2913 7.2913 7.7366 7.7366 7.8500 7.8500 8.5156 8.5156 8.5604 8.5604 8.7094 8.7094 10.1125 10.1125 10.1705 10.1705 10.6488 10.6488 10.9355 10.9355 10.9761 10.9761 11.0129 11.0129 11.4789 11.4789 11.4938 11.4938 11.7899 11.7899 12.1872 12.1872 12.1895 12.1895 12.4444 12.4444 12.9506 12.9506 13.2204 13.2204 13.2297 13.2297 17.4716 17.4716 19.8082 19.8082 19.8748 19.8748 19.8896 19.8896 21.6065 21.6065 22.5352 22.5352 22.7244 22.7244 22.9157 22.9157 23.6070 23.6070 23.6647 23.6647 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 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 ( 4413 PWs) bands (ev): -8.0284 -8.0284 -7.9014 -7.9014 -7.8021 -7.8021 -7.6391 -7.6391 -7.5424 -7.5424 -7.4785 -7.4785 -7.2585 -7.2585 -7.2423 -7.2423 -6.6964 -6.6964 -6.6249 -6.6249 -6.5586 -6.5586 -6.5377 -6.5377 -6.4539 -6.4539 -6.4170 -6.4170 -6.3066 -6.3066 -6.2530 -6.2530 -6.1612 -6.1612 -6.1208 -6.1208 -6.0976 -6.0976 -6.0693 -6.0693 -5.7274 -5.7274 -5.0926 -5.0926 -3.9319 -3.9319 -3.7771 -3.7771 -3.1182 -3.1182 -2.9020 -2.9020 -2.3999 -2.3999 -2.1865 -2.1865 5.4081 5.4081 5.5279 5.5279 6.4188 6.4188 7.1214 7.1214 7.9673 7.9673 8.2189 8.2189 8.4849 8.4849 8.8591 8.8591 9.0760 9.0760 9.6976 9.6976 9.9309 9.9309 10.1760 10.1760 10.7950 10.7950 11.1015 11.1015 11.1386 11.1386 11.3750 11.3750 11.5390 11.5390 11.7190 11.7190 12.0388 12.0388 12.1505 12.1505 12.6895 12.6895 12.9252 12.9252 13.0333 13.0333 13.1644 13.1644 18.4606 18.4606 19.3633 19.3633 19.5308 19.5308 19.6212 19.6212 21.8253 21.8253 22.2677 22.2677 22.4900 22.4900 22.7192 22.7192 24.0814 24.0814 24.3140 24.3140 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 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 ( 4429 PWs) bands (ev): -7.9892 -7.9892 -7.8785 -7.8785 -7.8516 -7.8516 -7.7864 -7.7864 -7.4434 -7.4434 -7.4220 -7.4220 -7.2862 -7.2862 -7.2681 -7.2681 -6.6460 -6.6460 -6.6031 -6.6031 -6.5783 -6.5783 -6.5516 -6.5516 -6.4468 -6.4468 -6.4039 -6.4039 -6.3436 -6.3436 -6.2756 -6.2756 -6.1515 -6.1515 -6.0997 -6.0997 -6.0890 -6.0890 -6.0713 -6.0713 -5.3237 -5.3237 -4.7262 -4.7262 -4.5344 -4.5344 -4.0730 -4.0730 -3.0180 -3.0180 -2.7470 -2.7470 -2.6428 -2.6428 -2.3825 -2.3825 5.8020 5.8020 6.0713 6.0713 6.2138 6.2138 6.7801 6.7801 8.2794 8.2794 8.3259 8.3259 8.6449 8.6449 8.9725 8.9725 9.3173 9.3173 9.5003 9.5003 9.8869 9.8869 10.0300 10.0300 10.5564 10.5564 10.7222 10.7222 11.0327 11.0327 11.3413 11.3413 11.6931 11.6931 11.8454 11.8454 11.9656 11.9656 12.1154 12.1154 12.7733 12.7733 12.8850 12.8850 12.9312 12.9312 13.0364 13.0364 19.0607 19.0607 19.4755 19.4755 19.5290 19.5290 19.6105 19.6105 21.7308 21.7308 22.0083 22.0083 22.1649 22.1649 22.3294 22.3294 24.7231 24.7231 24.9218 24.9218 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 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 ( 4428 PWs) bands (ev): -8.0233 -8.0233 -7.9631 -7.9631 -7.9509 -7.9509 -7.9234 -7.9234 -7.3201 -7.3201 -7.3025 -7.3025 -7.2470 -7.2470 -7.2327 -7.2327 -6.6196 -6.6196 -6.5698 -6.5698 -6.5620 -6.5620 -6.5533 -6.5533 -6.3708 -6.3708 -6.3432 -6.3432 -6.2859 -6.2859 -6.1847 -6.1847 -6.1618 -6.1618 -6.0769 -6.0769 -6.0647 -6.0647 -6.0640 -6.0640 -5.0933 -5.0933 -4.6968 -4.6968 -4.5223 -4.5223 -4.5129 -4.5129 -2.9363 -2.9363 -2.9058 -2.9058 -2.9000 -2.9000 -2.6376 -2.6376 6.4167 6.4167 6.4252 6.4252 6.5384 6.5384 6.8905 6.8905 8.4692 8.4692 8.5121 8.5121 8.5857 8.5857 8.9324 8.9324 9.0393 9.0393 9.0832 9.0832 9.5035 9.5035 9.5537 9.5537 10.7195 10.7195 10.7484 10.7484 10.9467 10.9467 11.2019 11.2019 11.9584 11.9584 11.9694 11.9694 12.1003 12.1003 12.1082 12.1082 12.7516 12.7516 12.7730 12.7730 12.8678 12.8678 12.8689 12.8689 19.5291 19.5291 19.7647 19.7647 19.7867 19.7867 19.7963 19.7963 21.4581 21.4581 21.6923 21.6923 21.7953 21.7953 21.9082 21.9082 25.4252 25.4253 25.4468 25.4468 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 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 ( 4419 PWs) bands (ev): -7.9986 -7.9986 -7.9459 -7.9459 -7.8007 -7.8007 -7.6015 -7.6015 -7.5360 -7.5360 -7.4876 -7.4876 -7.2515 -7.2515 -7.2403 -7.2403 -6.7297 -6.7297 -6.6315 -6.6315 -6.5475 -6.5475 -6.5267 -6.5267 -6.4499 -6.4499 -6.4082 -6.4082 -6.3083 -6.3083 -6.2737 -6.2737 -6.1840 -6.1840 -6.1400 -6.1400 -6.1066 -6.1066 -6.0669 -6.0669 -5.8175 -5.8175 -5.2587 -5.2587 -3.8247 -3.8247 -3.4395 -3.4395 -3.2358 -3.2358 -2.9446 -2.9446 -2.2061 -2.2061 -2.1623 -2.1623 5.1237 5.1237 5.2887 5.2887 6.5314 6.5314 7.2114 7.2114 8.0882 8.0882 8.2500 8.2500 8.4738 8.4738 8.7640 8.7640 8.9052 8.9052 9.4676 9.4676 9.7112 9.7112 10.3051 10.3051 10.9417 10.9417 11.1595 11.1595 11.2674 11.2674 11.3503 11.3503 11.4609 11.4609 12.0454 12.0454 12.1576 12.1576 12.2315 12.2315 12.6841 12.6841 12.9713 12.9713 13.0105 13.0105 13.0599 13.0599 18.1439 18.1439 19.1969 19.1969 19.5103 19.5103 19.6392 19.6392 22.2179 22.2179 22.4430 22.4430 22.6522 22.6522 22.9352 22.9352 23.6749 23.6749 23.8074 23.8074 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 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 14.9399 ev ! total energy = -910.87330948 Ry Harris-Foulkes estimate = -910.87330948 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -140.02033124 Ry hartree contribution = 167.34655178 Ry xc contribution = -254.58871791 Ry ewald contribution = -683.61081211 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file SnO2.save init_run : 1.24s CPU 1.37s WALL ( 1 calls) electrons : 52.98s CPU 53.69s WALL ( 1 calls) Called by init_run: wfcinit : 1.03s CPU 1.07s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 45.30s CPU 45.90s WALL ( 14 calls) sum_band : 6.65s CPU 6.73s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.06s WALL ( 15 calls) newd : 0.95s CPU 0.95s WALL ( 15 calls) mix_rho : 0.04s CPU 0.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.10s WALL ( 319 calls) cegterg : 44.12s CPU 44.68s WALL ( 154 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.90s WALL ( 154 calls) addusdens : 0.45s CPU 0.45s WALL ( 14 calls) Called by *egterg: h_psi : 24.93s CPU 25.23s WALL ( 594 calls) s_psi : 2.56s CPU 2.59s WALL ( 594 calls) g_psi : 0.02s CPU 0.05s WALL ( 429 calls) cdiaghg : 13.10s CPU 13.17s WALL ( 583 calls) cegterg:over : 1.64s CPU 1.62s WALL ( 429 calls) cegterg:upda : 1.10s CPU 1.17s WALL ( 429 calls) cegterg:last : 0.49s CPU 0.51s WALL ( 154 calls) cdiaghg:chol : 0.83s CPU 0.82s WALL ( 583 calls) cdiaghg:inve : 0.62s CPU 0.60s WALL ( 583 calls) cdiaghg:para : 1.05s CPU 1.09s WALL ( 1166 calls) Called by h_psi: h_psi:vloc : 19.94s CPU 20.29s WALL ( 594 calls) h_psi:vnl : 4.92s CPU 4.86s WALL ( 594 calls) add_vuspsi : 2.36s CPU 2.44s WALL ( 594 calls) General routines calbec : 3.62s CPU 3.38s WALL ( 748 calls) fft : 0.14s CPU 0.14s WALL ( 449 calls) ffts : 0.01s CPU 0.02s WALL ( 116 calls) fftw : 22.64s CPU 22.87s WALL ( 230720 calls) interpolate : 0.04s CPU 0.06s WALL ( 116 calls) Parallel routines fft_scatter : 7.52s CPU 7.62s WALL ( 231285 calls) PWSCF : 56.60s CPU 58.36s WALL This run was terminated on: 20:59:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=