Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:18 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 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 112 33 9 5426 871 135 Max 114 34 10 5431 886 140 Sum 4061 1201 349 195413 31559 4945 bravais-lattice index = 14 lattice parameter (alat) = 8.9034 a.u. unit-cell volume = 705.7877 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 98.00 number of Kohn-Sham states= 118 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 8.903444 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 Ni 10.00 58.69340 Ni( 1.00) V 13.00 50.94150 V( 1.00) 24 Sym. Ops., with inversion, found (note: 24 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) 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 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) 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 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) 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: 195413 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 31559 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 226, 118) NL pseudopotentials 0.47 Mb ( 113, 272) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.04 Mb ( 5427) G-vector shells 0.01 Mb ( 920) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.63 Mb ( 226, 472) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 0.98 Mb ( 272, 2, 118) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 97.99405, renormalised to 98.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 40.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.83E-04, avg # of iterations = 2.9 total cpu time spent up to now is 10.6 secs total energy = -1073.95012078 Ry Harris-Foulkes estimate = -1074.60843608 Ry estimated scf accuracy < 0.83052307 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-04, avg # of iterations = 5.6 total cpu time spent up to now is 18.2 secs total energy = -1069.56044603 Ry Harris-Foulkes estimate = -1078.73032529 Ry estimated scf accuracy < 99.71738756 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-04, avg # of iterations = 4.2 total cpu time spent up to now is 24.2 secs total energy = -1074.37395742 Ry Harris-Foulkes estimate = -1074.58465998 Ry estimated scf accuracy < 1.42910334 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-04, avg # of iterations = 2.0 total cpu time spent up to now is 27.6 secs total energy = -1074.44170011 Ry Harris-Foulkes estimate = -1074.45749592 Ry estimated scf accuracy < 0.20251146 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 30.6 secs total energy = -1074.43718052 Ry Harris-Foulkes estimate = -1074.44776721 Ry estimated scf accuracy < 0.09619506 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-05, avg # of iterations = 1.4 total cpu time spent up to now is 33.7 secs total energy = -1074.44029331 Ry Harris-Foulkes estimate = -1074.44153391 Ry estimated scf accuracy < 0.01506845 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 4.2 total cpu time spent up to now is 38.1 secs total energy = -1074.44191158 Ry Harris-Foulkes estimate = -1074.44350697 Ry estimated scf accuracy < 0.00480549 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-06, avg # of iterations = 3.1 total cpu time spent up to now is 42.2 secs total energy = -1074.44262194 Ry Harris-Foulkes estimate = -1074.44287322 Ry estimated scf accuracy < 0.00108557 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 3.5 total cpu time spent up to now is 46.3 secs total energy = -1074.44280881 Ry Harris-Foulkes estimate = -1074.44285529 Ry estimated scf accuracy < 0.00018458 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 3.9 total cpu time spent up to now is 50.6 secs total energy = -1074.44281489 Ry Harris-Foulkes estimate = -1074.44283628 Ry estimated scf accuracy < 0.00004884 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-08, avg # of iterations = 3.9 total cpu time spent up to now is 55.0 secs total energy = -1074.44282701 Ry Harris-Foulkes estimate = -1074.44282805 Ry estimated scf accuracy < 0.00000781 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.97E-09, avg # of iterations = 3.6 total cpu time spent up to now is 58.8 secs total energy = -1074.44282797 Ry Harris-Foulkes estimate = -1074.44282799 Ry estimated scf accuracy < 0.00000010 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 5.1 total cpu time spent up to now is 65.8 secs total energy = -1074.44282822 Ry Harris-Foulkes estimate = -1074.44282826 Ry estimated scf accuracy < 0.00000032 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 2.7 total cpu time spent up to now is 69.4 secs total energy = -1074.44282823 Ry Harris-Foulkes estimate = -1074.44282823 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-11, avg # of iterations = 3.0 total cpu time spent up to now is 73.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3911 PWs) bands (ev): -48.2565 -48.2565 -48.1832 -48.1832 -48.1832 -48.1832 -47.9767 -47.9767 -47.9767 -47.9767 -47.9767 -47.9767 -22.8103 -22.8103 -22.8103 -22.8103 -22.7417 -22.7417 -22.5433 -22.5433 -22.5433 -22.5433 -22.3151 -22.3151 -21.9308 -21.9308 -21.9306 -21.9306 -21.9273 -21.9273 -21.9273 -21.9273 -21.6983 -21.6983 -21.6983 -21.6983 -21.6252 -21.6252 -21.6252 -21.6252 -21.5642 -21.5642 -21.0803 -21.0803 -21.0715 -21.0715 -21.0715 -21.0715 8.4688 8.4688 12.1827 12.1827 12.3214 12.3214 12.3214 12.3214 13.0503 13.0503 13.0503 13.0503 13.1447 13.1447 13.3654 13.3654 13.3766 13.3766 13.3766 13.3766 13.4633 13.4633 13.4633 13.4633 13.8012 13.8012 13.8012 13.8012 13.9265 13.9265 14.0540 14.0540 14.1229 14.1229 14.1349 14.1349 14.1349 14.1349 14.6767 14.6767 14.6802 14.6802 14.6802 14.6802 14.7116 14.7116 14.7116 14.7116 14.7806 14.7806 16.0684 16.0684 16.0684 16.0684 16.2135 16.2135 16.2135 16.2135 16.2613 16.2613 17.5964 17.5964 17.6181 17.6181 17.6181 17.6181 18.1614 18.1614 18.1614 18.1614 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 0.0012 0.0012 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 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 ( 3940 PWs) bands (ev): -48.2456 -48.2456 -48.1885 -48.1885 -48.1679 -48.1679 -47.9986 -47.9986 -47.9767 -47.9767 -47.9767 -47.9767 -22.8076 -22.8076 -22.7832 -22.7832 -22.7003 -22.7003 -22.5416 -22.5416 -22.5274 -22.5274 -22.3311 -22.3311 -21.9304 -21.9304 -21.9271 -21.9271 -21.9245 -21.9245 -21.8816 -21.8816 -21.7292 -21.7292 -21.6878 -21.6878 -21.6212 -21.6212 -21.6184 -21.6184 -21.5730 -21.5730 -21.1940 -21.1940 -21.0773 -21.0773 -21.0724 -21.0724 8.7814 8.7814 11.8465 11.8465 12.1564 12.1564 12.4823 12.4823 12.8733 12.8733 12.9114 12.9114 13.1173 13.1173 13.1869 13.1869 13.3820 13.3820 13.5353 13.5353 13.5547 13.5547 13.6537 13.6537 13.7250 13.7250 13.7635 13.7635 13.8971 13.8971 13.9335 13.9335 14.1954 14.1954 14.2023 14.2023 14.3331 14.3331 14.3506 14.3506 14.7473 14.7473 14.8972 14.8972 14.9026 14.9026 14.9332 14.9332 15.0564 15.0564 16.0503 16.0503 16.1685 16.1685 16.1856 16.1856 16.2601 16.2601 16.2911 16.2911 17.6212 17.6212 17.6305 17.6305 17.6849 17.6849 17.9750 17.9750 18.0183 18.0183 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 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 3972 PWs) bands (ev): -48.2235 -48.2235 -48.2030 -48.2030 -48.1207 -48.1207 -48.0548 -48.0548 -47.9768 -47.9768 -47.9768 -47.9768 -22.7996 -22.7996 -22.7879 -22.7879 -22.5856 -22.5856 -22.5461 -22.5461 -22.4650 -22.4650 -22.3787 -22.3787 -21.9228 -21.9228 -21.9212 -21.9212 -21.8737 -21.8737 -21.7957 -21.7957 -21.7586 -21.7586 -21.6574 -21.6574 -21.6371 -21.6371 -21.6032 -21.6032 -21.5883 -21.5883 -21.4782 -21.4782 -21.0767 -21.0767 -21.0747 -21.0747 9.6534 9.6534 10.8564 10.8564 12.0828 12.0828 12.3821 12.3821 12.7563 12.7563 12.7733 12.7733 13.1015 13.1015 13.1990 13.1990 13.3085 13.3085 13.3413 13.3413 13.3883 13.3883 13.4256 13.4256 13.8978 13.8978 13.9226 13.9226 14.0478 14.0478 14.0578 14.0578 14.2367 14.2367 14.2422 14.2422 14.4007 14.4007 14.4578 14.4578 15.2327 15.2327 15.3251 15.3251 15.3317 15.3317 15.5509 15.5509 15.5873 15.5873 15.9872 15.9872 15.9941 15.9941 16.0676 16.0676 16.0807 16.0807 16.2781 16.2781 17.4458 17.4458 17.6807 17.6807 17.6838 17.6838 17.7266 17.7266 17.7684 17.7685 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 0.3161 0.3161 0.2179 0.2179 0.0013 0.0013 0.0005 0.0005 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 ( 3956 PWs) bands (ev): -48.2345 -48.2345 -48.1820 -48.1820 -48.1642 -48.1642 -48.0009 -48.0009 -47.9966 -47.9966 -47.9767 -47.9767 -22.7967 -22.7967 -22.7310 -22.7310 -22.6902 -22.6902 -22.5345 -22.5345 -22.5190 -22.5190 -22.3462 -22.3462 -21.9340 -21.9340 -21.9195 -21.9195 -21.8960 -21.8960 -21.8648 -21.8648 -21.7332 -21.7332 -21.7006 -21.7006 -21.6208 -21.6208 -21.6148 -21.6148 -21.5770 -21.5770 -21.1987 -21.1987 -21.1900 -21.1900 -21.0750 -21.0750 9.0850 9.0850 11.7679 11.7679 12.1659 12.1659 12.4675 12.4675 12.7080 12.7080 12.7394 12.7394 13.1693 13.1693 13.2075 13.2075 13.2869 13.2869 13.3216 13.3216 13.4876 13.4876 13.6060 13.6060 13.7554 13.7554 13.7860 13.7860 13.8575 13.8575 14.1001 14.1001 14.3218 14.3218 14.3778 14.3778 14.4393 14.4393 14.4947 14.4947 14.8024 14.8024 14.8291 14.8291 14.8970 14.8970 15.0982 15.0982 15.3114 15.3114 16.0309 16.0309 16.1180 16.1180 16.1738 16.1738 16.3022 16.3022 16.5083 16.5083 17.4923 17.4923 17.6060 17.6060 17.7065 17.7065 17.7700 17.7700 18.0411 18.0411 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 0.0182 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 3965 PWs) bands (ev): -48.2154 -48.2154 -48.1885 -48.1885 -48.1216 -48.1216 -48.0556 -48.0556 -47.9986 -47.9986 -47.9767 -47.9767 -22.7954 -22.7954 -22.7155 -22.7155 -22.5804 -22.5804 -22.5360 -22.5360 -22.4695 -22.4695 -22.3905 -22.3905 -21.9319 -21.9319 -21.8910 -21.8910 -21.8549 -21.8549 -21.7859 -21.7859 -21.7573 -21.7573 -21.6825 -21.6825 -21.6371 -21.6371 -21.6089 -21.6089 -21.5802 -21.5802 -21.4767 -21.4767 -21.1947 -21.1947 -21.0756 -21.0756 9.9266 9.9266 11.0539 11.0539 12.1340 12.1340 12.4171 12.4171 12.5885 12.5885 12.6436 12.6436 12.9303 12.9303 13.1201 13.1201 13.2047 13.2047 13.3381 13.3381 13.3968 13.3968 13.5856 13.5856 13.6145 13.6145 13.6819 13.6819 14.1808 14.1808 14.2876 14.2876 14.4318 14.4318 14.4433 14.4433 14.5376 14.5376 14.6946 14.6946 14.8801 14.8801 15.1128 15.1128 15.4457 15.4457 15.6444 15.6444 15.6961 15.6961 16.0546 16.0546 16.0800 16.0800 16.1119 16.1119 16.1514 16.1514 16.6366 16.6366 17.3435 17.3435 17.3555 17.3555 17.4907 17.4907 17.6151 17.6151 17.8014 17.8014 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 0.0033 0.0033 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 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 ( 3984 PWs) bands (ev): -48.2090 -48.2090 -48.1459 -48.1459 -48.1151 -48.1151 -48.0642 -48.0642 -48.0471 -48.0471 -47.9768 -47.9768 -22.7967 -22.7967 -22.5868 -22.5868 -22.5568 -22.5568 -22.5123 -22.5123 -22.4770 -22.4770 -22.4242 -22.4242 -21.9301 -21.9301 -21.8259 -21.8259 -21.7827 -21.7827 -21.7702 -21.7702 -21.7472 -21.7472 -21.7154 -21.7154 -21.6512 -21.6512 -21.6122 -21.6122 -21.5735 -21.5735 -21.4869 -21.4869 -21.4605 -21.4605 -21.0761 -21.0761 10.6628 10.6628 11.4088 11.4088 11.8826 11.8826 12.2837 12.2837 12.3942 12.3942 12.5036 12.5036 12.6028 12.6028 13.0511 13.0511 13.1564 13.1564 13.3073 13.3073 13.3897 13.3897 13.4152 13.4152 13.4514 13.4514 13.7349 13.7349 14.4173 14.4173 14.5028 14.5028 14.5125 14.5125 14.6188 14.6188 14.7684 14.7684 14.9053 14.9053 14.9106 14.9106 15.1043 15.1043 15.3552 15.3552 15.8207 15.8207 16.0044 16.0044 16.0941 16.0941 16.1229 16.1229 16.2334 16.2334 16.7466 16.7466 17.0451 17.0451 17.0518 17.0518 17.0962 17.0962 17.2779 17.2779 17.4292 17.4292 17.4711 17.4711 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 0.1150 0.1150 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 3977 PWs) bands (ev): -48.2219 -48.2219 -48.1688 -48.1688 -48.1688 -48.1688 -48.0006 -48.0006 -48.0006 -48.0006 -47.9954 -47.9954 -22.7321 -22.7321 -22.7253 -22.7253 -22.6857 -22.6857 -22.5285 -22.5285 -22.5111 -22.5111 -22.3603 -22.3603 -21.9316 -21.9316 -21.9045 -21.9045 -21.8801 -21.8801 -21.8517 -21.8517 -21.7324 -21.7324 -21.7096 -21.7096 -21.6347 -21.6347 -21.6022 -21.6022 -21.5826 -21.5826 -21.2069 -21.2069 -21.1960 -21.1960 -21.1804 -21.1804 9.3795 9.3795 11.7616 11.7616 12.3163 12.3163 12.3426 12.3426 12.6173 12.6173 12.6184 12.6184 13.0765 13.0765 13.1912 13.1912 13.2203 13.2203 13.2836 13.2836 13.5283 13.5283 13.5299 13.5299 13.5429 13.5429 13.9016 13.9016 13.9287 13.9287 14.3921 14.3921 14.3983 14.3983 14.4464 14.4464 14.5482 14.5482 14.5500 14.5500 14.5643 14.5643 14.9937 14.9937 15.0396 15.0396 15.0547 15.0547 15.5667 15.5667 16.0801 16.0801 16.1048 16.1048 16.2324 16.2324 16.4140 16.4140 16.4321 16.4321 17.3690 17.3690 17.3744 17.3744 17.7108 17.7108 17.9078 17.9078 17.9095 17.9095 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 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 ( 3953 PWs) bands (ev): -48.1995 -48.1995 -48.1812 -48.1812 -48.1229 -48.1229 -48.0561 -48.0561 -47.9995 -47.9995 -47.9981 -47.9981 -22.7234 -22.7234 -22.7103 -22.7103 -22.5760 -22.5760 -22.5287 -22.5287 -22.4717 -22.4717 -22.4014 -22.4014 -21.9242 -21.9242 -21.8756 -21.8756 -21.8400 -21.8400 -21.7766 -21.7766 -21.7564 -21.7564 -21.6886 -21.6886 -21.6509 -21.6509 -21.6036 -21.6036 -21.5848 -21.5848 -21.4767 -21.4767 -21.2051 -21.2051 -21.1836 -21.1836 10.1897 10.1897 11.2400 11.2400 12.2371 12.2371 12.3981 12.3981 12.4990 12.4990 12.6156 12.6156 12.8914 12.8914 12.9073 12.9073 13.2327 13.2327 13.2977 13.2977 13.3656 13.3656 13.4106 13.4106 13.6599 13.6599 13.8106 13.8106 14.2209 14.2209 14.2868 14.2868 14.5297 14.5297 14.5897 14.5897 14.6395 14.6395 14.7438 14.7438 14.8969 14.8969 15.0178 15.0178 15.4255 15.4255 15.6503 15.6503 15.8887 15.8887 15.9720 15.9720 16.0697 16.0697 16.2521 16.2521 16.3947 16.3947 16.6236 16.6236 17.0609 17.0609 17.1607 17.1607 17.5482 17.5482 17.5896 17.5896 17.8966 17.8966 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 0.9985 0.9985 0.5853 0.5853 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 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 ( 3964 PWs) bands (ev): -48.1877 -48.1877 -48.1420 -48.1420 -48.1175 -48.1175 -48.0631 -48.0631 -48.0495 -48.0495 -47.9991 -47.9991 -22.7183 -22.7183 -22.5809 -22.5809 -22.5581 -22.5581 -22.5123 -22.5123 -22.4751 -22.4751 -22.4326 -22.4326 -21.9098 -21.9098 -21.8166 -21.8166 -21.7780 -21.7780 -21.7657 -21.7657 -21.7464 -21.7464 -21.7033 -21.7033 -21.6614 -21.6614 -21.6110 -21.6110 -21.5863 -21.5863 -21.4930 -21.4930 -21.4570 -21.4570 -21.1936 -21.1936 10.8902 10.8902 11.5695 11.5695 12.0247 12.0247 12.3512 12.3512 12.3756 12.3756 12.5347 12.5347 12.6366 12.6366 12.8714 12.8714 13.1605 13.1605 13.2683 13.2683 13.3117 13.3117 13.3491 13.3491 13.5515 13.5515 13.8365 13.8365 14.4172 14.4172 14.4620 14.4620 14.5228 14.5228 14.7345 14.7345 14.7781 14.7781 14.8468 14.8468 15.0605 15.0605 15.1718 15.1718 15.3352 15.3352 15.7549 15.7549 15.9043 15.9043 16.0737 16.0737 16.2859 16.2859 16.4157 16.4157 16.6118 16.6118 16.6789 16.6789 16.9217 16.9217 17.0592 17.0592 17.3674 17.3674 17.4572 17.4572 17.5543 17.5543 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 0.9951 0.9951 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 3975 PWs) bands (ev): -48.1390 -48.1390 -48.1247 -48.1247 -48.1247 -48.1247 -48.0598 -48.0598 -48.0598 -48.0598 -48.0524 -48.0524 -22.5725 -22.5725 -22.5670 -22.5670 -22.5592 -22.5592 -22.5079 -22.5079 -22.4796 -22.4796 -22.4562 -22.4562 -21.8353 -21.8353 -21.7907 -21.7907 -21.7643 -21.7643 -21.7486 -21.7486 -21.7354 -21.7354 -21.6817 -21.6817 -21.6727 -21.6727 -21.6154 -21.6154 -21.6117 -21.6117 -21.5170 -21.5170 -21.4631 -21.4631 -21.4431 -21.4431 11.4679 11.4679 11.9010 11.9010 12.2166 12.2166 12.2440 12.2440 12.4937 12.4937 12.5110 12.5110 12.5462 12.5462 12.5878 12.5878 13.1785 13.1785 13.1997 13.1997 13.2235 13.2235 13.2533 13.2533 13.9163 13.9163 14.0671 14.0671 14.1236 14.1236 14.4751 14.4751 14.4844 14.4844 14.7791 14.7791 15.0538 15.0538 15.0821 15.0821 15.1097 15.1097 15.1136 15.1136 15.3360 15.3360 15.3488 15.3488 16.0026 16.0026 16.0383 16.0383 16.4236 16.4236 16.5785 16.5785 16.6426 16.6426 16.6502 16.6502 16.9465 16.9465 16.9502 16.9502 17.2566 17.2566 17.2664 17.2664 17.7410 17.7410 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 0.1296 0.1296 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 3965 PWs) bands (ev): -48.2154 -48.2154 -48.1885 -48.1885 -48.1216 -48.1216 -48.0556 -48.0556 -47.9986 -47.9986 -47.9767 -47.9767 -22.7954 -22.7954 -22.7155 -22.7155 -22.5804 -22.5804 -22.5360 -22.5360 -22.4695 -22.4695 -22.3905 -22.3905 -21.9319 -21.9319 -21.8910 -21.8910 -21.8549 -21.8549 -21.7859 -21.7859 -21.7573 -21.7573 -21.6825 -21.6825 -21.6371 -21.6371 -21.6089 -21.6089 -21.5802 -21.5802 -21.4767 -21.4767 -21.1947 -21.1947 -21.0756 -21.0756 9.9266 9.9266 11.0539 11.0539 12.1340 12.1340 12.4171 12.4171 12.5885 12.5885 12.6436 12.6436 12.9303 12.9303 13.1201 13.1201 13.2047 13.2047 13.3381 13.3381 13.3968 13.3968 13.5856 13.5856 13.6145 13.6145 13.6819 13.6819 14.1808 14.1808 14.2876 14.2876 14.4318 14.4318 14.4433 14.4433 14.5376 14.5376 14.6946 14.6946 14.8801 14.8801 15.1128 15.1128 15.4457 15.4457 15.6444 15.6444 15.6961 15.6961 16.0546 16.0546 16.0800 16.0800 16.1119 16.1119 16.1514 16.1514 16.6366 16.6366 17.3435 17.3435 17.3555 17.3555 17.4907 17.4907 17.6151 17.6151 17.8014 17.8014 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 0.0033 0.0033 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 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 15.9767 ev ! total energy = -1074.44282823 Ry Harris-Foulkes estimate = -1074.44282823 Ry estimated scf accuracy < 9.0E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -306.97299268 Ry hartree contribution = 219.38341584 Ry xc contribution = -205.27625865 Ry ewald contribution = -781.57644128 Ry smearing contrib. (-TS) = -0.00055146 Ry convergence has been achieved in 15 iterations Writing output data file V3Ni.save init_run : 1.65s CPU 1.80s WALL ( 1 calls) electrons : 64.96s CPU 69.41s WALL ( 1 calls) Called by init_run: wfcinit : 1.18s CPU 1.20s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 53.12s CPU 54.63s WALL ( 16 calls) sum_band : 8.91s CPU 10.36s WALL ( 16 calls) v_of_rho : 0.19s CPU 0.19s WALL ( 16 calls) v_h : 0.01s CPU 0.02s WALL ( 16 calls) v_xc : 0.18s CPU 0.17s WALL ( 16 calls) newd : 2.67s CPU 4.23s WALL ( 16 calls) mix_rho : 0.11s CPU 0.11s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 363 calls) cegterg : 51.10s CPU 52.34s WALL ( 176 calls) Called by sum_band: sum_band:bec : 1.71s CPU 1.70s WALL ( 176 calls) addusdens : 1.60s CPU 2.96s WALL ( 16 calls) Called by *egterg: h_psi : 26.26s CPU 26.83s WALL ( 761 calls) s_psi : 4.62s CPU 4.51s WALL ( 761 calls) g_psi : 0.05s CPU 0.05s WALL ( 574 calls) cdiaghg : 16.76s CPU 16.87s WALL ( 739 calls) cegterg:over : 1.74s CPU 1.84s WALL ( 574 calls) cegterg:upda : 1.33s CPU 1.35s WALL ( 574 calls) cegterg:last : 0.56s CPU 0.62s WALL ( 186 calls) cdiaghg:chol : 1.01s CPU 1.04s WALL ( 739 calls) cdiaghg:inve : 0.80s CPU 0.79s WALL ( 739 calls) cdiaghg:para : 1.40s CPU 1.44s WALL ( 1478 calls) Called by h_psi: h_psi:vloc : 19.84s CPU 20.32s WALL ( 761 calls) h_psi:vnl : 6.37s CPU 6.44s WALL ( 761 calls) add_vuspsi : 3.45s CPU 3.65s WALL ( 761 calls) General routines calbec : 4.02s CPU 3.83s WALL ( 937 calls) fft : 0.34s CPU 0.41s WALL ( 490 calls) ffts : 0.02s CPU 0.02s WALL ( 128 calls) fftw : 20.56s CPU 21.01s WALL ( 264688 calls) interpolate : 0.12s CPU 0.13s WALL ( 128 calls) Parallel routines fft_scatter : 7.86s CPU 8.10s WALL ( 265306 calls) PWSCF : 1m 9.40s CPU 1m16.18s WALL This run was terminated on: 20:56:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=