Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:46 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 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 71 42 12 2435 1073 165 Max 72 43 13 2441 1092 168 Sum 2587 1519 433 87795 38949 5961 bravais-lattice index = 14 lattice parameter (alat) = 10.8070 a.u. unit-cell volume = 892.4739 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 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)= 10.806959 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 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. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Ni 10.00 58.69340 Ni( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 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_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 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_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 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 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 87795 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 38949 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 276, 116) NL pseudopotentials 0.67 Mb ( 138, 316) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2439) G-vector shells 0.00 Mb ( 571) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.95 Mb ( 276, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 1.12 Mb ( 316, 2, 116) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 95.99789, renormalised to 96.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 58.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 11.8 secs total energy = -683.21322456 Ry Harris-Foulkes estimate = -684.74807068 Ry estimated scf accuracy < 2.23848920 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-03, avg # of iterations = 3.9 total cpu time spent up to now is 22.8 secs total energy = -683.54740980 Ry Harris-Foulkes estimate = -685.34148414 Ry estimated scf accuracy < 4.09610459 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-03, avg # of iterations = 4.1 total cpu time spent up to now is 30.5 secs total energy = -683.98024596 Ry Harris-Foulkes estimate = -684.84588292 Ry estimated scf accuracy < 4.71527488 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-03, avg # of iterations = 2.4 total cpu time spent up to now is 36.2 secs total energy = -684.36035348 Ry Harris-Foulkes estimate = -685.10524411 Ry estimated scf accuracy < 5.59454526 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-03, avg # of iterations = 1.2 total cpu time spent up to now is 41.3 secs total energy = -684.30515385 Ry Harris-Foulkes estimate = -684.50511563 Ry estimated scf accuracy < 1.35561410 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 1.0 total cpu time spent up to now is 46.3 secs total energy = -684.52429109 Ry Harris-Foulkes estimate = -684.85808691 Ry estimated scf accuracy < 24.79939474 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 1.0 total cpu time spent up to now is 51.2 secs total energy = -684.50740501 Ry Harris-Foulkes estimate = -684.62868365 Ry estimated scf accuracy < 4.20307392 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 1.0 total cpu time spent up to now is 56.2 secs total energy = -684.51690342 Ry Harris-Foulkes estimate = -684.53560923 Ry estimated scf accuracy < 1.24291845 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 1.0 total cpu time spent up to now is 61.2 secs total energy = -684.50856070 Ry Harris-Foulkes estimate = -684.52379375 Ry estimated scf accuracy < 0.34959722 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-04, avg # of iterations = 1.2 total cpu time spent up to now is 66.3 secs total energy = -684.51545247 Ry Harris-Foulkes estimate = -684.51697300 Ry estimated scf accuracy < 0.00824930 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-06, avg # of iterations = 4.8 total cpu time spent up to now is 75.0 secs total energy = -684.51737455 Ry Harris-Foulkes estimate = -684.51752133 Ry estimated scf accuracy < 0.00086096 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-07, avg # of iterations = 2.5 total cpu time spent up to now is 81.1 secs total energy = -684.51757997 Ry Harris-Foulkes estimate = -684.51752487 Ry estimated scf accuracy < 0.00272354 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-07, avg # of iterations = 1.0 total cpu time spent up to now is 86.1 secs total energy = -684.51739660 Ry Harris-Foulkes estimate = -684.51763664 Ry estimated scf accuracy < 0.01077321 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-07, avg # of iterations = 1.0 total cpu time spent up to now is 91.1 secs total energy = -684.51749301 Ry Harris-Foulkes estimate = -684.51749569 Ry estimated scf accuracy < 0.00068656 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-07, avg # of iterations = 1.0 total cpu time spent up to now is 96.1 secs total energy = -684.51742417 Ry Harris-Foulkes estimate = -684.51749699 Ry estimated scf accuracy < 0.00113794 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-07, avg # of iterations = 1.0 total cpu time spent up to now is 101.1 secs total energy = -684.51745933 Ry Harris-Foulkes estimate = -684.51747577 Ry estimated scf accuracy < 0.00046278 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-07, avg # of iterations = 1.0 total cpu time spent up to now is 106.1 secs total energy = -684.51746753 Ry Harris-Foulkes estimate = -684.51746901 Ry estimated scf accuracy < 0.00000657 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-09, avg # of iterations = 3.0 total cpu time spent up to now is 112.5 secs total energy = -684.51746888 Ry Harris-Foulkes estimate = -684.51746907 Ry estimated scf accuracy < 0.00000093 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-10, avg # of iterations = 3.0 total cpu time spent up to now is 119.9 secs total energy = -684.51746913 Ry Harris-Foulkes estimate = -684.51746918 Ry estimated scf accuracy < 0.00000019 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-10, avg # of iterations = 1.6 total cpu time spent up to now is 125.6 secs total energy = -684.51746915 Ry Harris-Foulkes estimate = -684.51746915 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 3.3 total cpu time spent up to now is 134.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): -11.3127 -11.3127 -10.0877 -10.0877 -9.4483 -9.4483 -9.4425 -9.4425 -9.4424 -9.4424 -9.2116 -9.2116 -9.2060 -9.2060 -9.2059 -9.2059 -0.0753 -0.0753 0.8348 0.8348 1.8806 1.8806 1.8850 1.8850 1.8850 1.8850 3.5256 3.5256 3.5256 3.5256 4.0554 4.0554 4.0555 4.0555 4.0583 4.0583 4.4048 4.4048 4.4107 4.4107 4.4107 4.4107 5.7057 5.7057 5.7057 5.7057 5.9311 5.9311 5.9311 5.9311 5.9425 5.9425 6.4245 6.4245 6.4492 6.4492 6.4492 6.4492 7.0394 7.0394 7.0772 7.0772 7.0772 7.0772 7.6406 7.6406 8.0043 8.0043 8.0043 8.0043 8.4948 8.4948 8.4948 8.4948 8.6308 8.6308 9.2187 9.2187 9.2187 9.2187 9.2466 9.2466 9.2724 9.2724 9.4140 9.4140 9.4140 9.4140 10.0780 10.0780 10.0780 10.0780 10.4985 10.4985 10.4985 10.4985 10.5325 10.5325 10.5677 10.5677 10.5677 10.5677 10.5976 10.5976 12.4678 12.4678 14.6639 14.6639 15.1583 15.1583 15.1724 15.1724 15.1724 15.1724 17.2970 17.2986 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 0.9995 0.9995 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 4843 PWs) bands (ev): -11.2028 -11.2028 -10.1559 -10.1559 -9.5631 -9.5631 -9.4270 -9.4270 -9.4231 -9.4231 -9.2356 -9.2356 -9.2318 -9.2318 -9.1921 -9.1921 0.1858 0.1858 0.9168 0.9168 2.0843 2.0843 2.0871 2.0871 2.1435 2.1435 3.5730 3.5730 3.5730 3.5730 3.5980 3.5980 3.9157 3.9157 3.9161 3.9161 4.3951 4.3951 4.5034 4.5034 4.5072 4.5072 5.6255 5.6255 5.6272 5.6272 5.7978 5.7978 5.8281 5.8281 5.8414 5.8414 6.1885 6.1885 6.2137 6.2137 6.4052 6.4052 6.6260 6.6260 6.9829 6.9829 6.9979 6.9979 7.8176 7.8176 8.1927 8.1927 8.1943 8.1943 8.5569 8.5569 8.5577 8.5577 8.6911 8.6911 9.1607 9.1607 9.1638 9.1638 9.2221 9.2221 9.2377 9.2377 9.3632 9.3632 9.4354 9.4354 10.0922 10.0922 10.0982 10.0982 10.3071 10.3071 10.3657 10.3657 10.3816 10.3816 10.4579 10.4579 10.4852 10.4852 10.5117 10.5117 13.0964 13.0964 14.9750 14.9750 15.5769 15.5769 15.5860 15.5860 15.6783 15.6783 17.2665 17.2665 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 0.9987 0.9987 0.9980 0.9980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 4883 PWs) bands (ev): -10.9343 -10.9343 -10.3721 -10.3721 -9.7319 -9.7319 -9.3739 -9.3739 -9.3698 -9.3698 -9.2994 -9.2994 -9.2959 -9.2959 -9.1718 -9.1718 0.7596 0.7596 1.0324 1.0324 2.6030 2.6030 2.6235 2.6235 2.6252 2.6252 2.9923 2.9923 3.2984 3.2984 3.2989 3.2989 3.8554 3.8554 3.8613 3.8613 4.2881 4.2881 4.6812 4.6812 4.6859 4.6859 5.2868 5.2868 5.2933 5.2933 5.3055 5.3055 5.6563 5.6563 5.6764 5.6764 5.6797 5.6797 6.0050 6.0050 6.0258 6.0258 6.8481 6.8481 6.9319 6.9319 6.9351 6.9351 8.1106 8.1106 8.4008 8.4008 8.4012 8.4012 8.6824 8.6824 8.7431 8.7431 8.8278 8.8278 8.9341 8.9341 8.9925 8.9925 9.0483 9.0483 9.2275 9.2275 9.3692 9.3692 9.4689 9.4689 10.0201 10.0201 10.0366 10.0366 10.0656 10.0656 10.1995 10.1995 10.2145 10.2145 10.3181 10.3181 10.3401 10.3401 10.3949 10.3949 14.3342 14.3342 15.2473 15.2473 16.4279 16.4279 16.4641 16.4641 16.4699 16.4699 17.4433 17.4434 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 0.9998 0.9998 0.2258 0.2258 0.0880 0.0880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 4843 PWs) bands (ev): -11.2028 -11.2028 -10.1560 -10.1560 -9.5630 -9.5630 -9.4271 -9.4271 -9.4232 -9.4232 -9.2357 -9.2357 -9.2318 -9.2318 -9.1920 -9.1920 0.1858 0.1858 0.9168 0.9168 2.0843 2.0843 2.0871 2.0871 2.1435 2.1435 3.5730 3.5730 3.5730 3.5730 3.5981 3.5981 3.9157 3.9157 3.9161 3.9161 4.3952 4.3952 4.5034 4.5034 4.5072 4.5072 5.6255 5.6255 5.6272 5.6272 5.7977 5.7977 5.8282 5.8282 5.8415 5.8415 6.1885 6.1885 6.2137 6.2137 6.4052 6.4052 6.6260 6.6260 6.9829 6.9829 6.9980 6.9980 7.8176 7.8176 8.1927 8.1927 8.1943 8.1943 8.5569 8.5569 8.5577 8.5577 8.6911 8.6911 9.1607 9.1607 9.1638 9.1638 9.2221 9.2221 9.2377 9.2377 9.3632 9.3632 9.4354 9.4354 10.0922 10.0922 10.0982 10.0982 10.3071 10.3071 10.3657 10.3657 10.3816 10.3816 10.4579 10.4579 10.4852 10.4852 10.5117 10.5117 13.0964 13.0964 14.9750 14.9750 15.5769 15.5769 15.5860 15.5860 15.6783 15.6783 17.2665 17.2665 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 0.9987 0.9987 0.9980 0.9980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 4857 PWs) bands (ev): -11.1669 -11.1669 -10.1712 -10.1712 -9.4991 -9.4991 -9.4763 -9.4763 -9.4734 -9.4734 -9.3000 -9.3000 -9.1866 -9.1866 -9.1835 -9.1835 0.2740 0.2740 0.9659 0.9659 2.0262 2.0262 2.2337 2.2337 2.2362 2.2362 3.5913 3.5913 3.5914 3.5914 3.6934 3.6934 3.7926 3.7926 3.7942 3.7942 4.4441 4.4441 4.4490 4.4490 4.5055 4.5055 5.5060 5.5060 5.7180 5.7180 5.7747 5.7747 5.7851 5.7851 5.9408 5.9408 5.9612 5.9612 6.3346 6.3346 6.3893 6.3893 6.4052 6.4052 6.8873 6.8873 6.9135 6.9135 7.8423 7.8423 8.1867 8.1867 8.3300 8.3300 8.4692 8.4692 8.6547 8.6547 8.7583 8.7583 9.1525 9.1525 9.1713 9.1713 9.2059 9.2059 9.2245 9.2245 9.3754 9.3754 9.3939 9.3939 9.9825 9.9825 10.1289 10.1289 10.1988 10.1988 10.2589 10.2589 10.2672 10.2672 10.5108 10.5108 10.5238 10.5238 10.5319 10.5319 13.3327 13.3327 15.0683 15.0683 15.7743 15.7743 15.7832 15.7832 15.8077 15.8077 17.4471 17.4471 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 0.9812 0.9812 0.2344 0.2344 0.0037 0.0037 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4082 ( 4833 PWs) bands (ev): -10.9462 -10.9462 -10.3162 -10.3162 -9.7008 -9.7008 -9.4730 -9.4730 -9.4219 -9.4219 -9.3354 -9.3354 -9.1957 -9.1957 -9.1712 -9.1712 0.7571 0.7571 1.1341 1.1341 2.2478 2.2478 2.7035 2.7035 2.7554 2.7554 2.9249 2.9249 3.4470 3.4470 3.5939 3.5939 3.7772 3.7772 3.8792 3.8792 4.3248 4.3248 4.5149 4.5149 4.6416 4.6416 5.1905 5.1905 5.2769 5.2769 5.4646 5.4646 5.7019 5.7019 5.7577 5.7577 5.7928 5.7928 5.9240 5.9240 6.1846 6.1846 6.5479 6.5479 6.6852 6.6852 6.7965 6.7965 8.0932 8.0932 8.4268 8.4268 8.5050 8.5050 8.5260 8.5260 8.7886 8.7886 8.8942 8.8942 8.9754 8.9754 9.0174 9.0174 9.2077 9.2077 9.2284 9.2284 9.3316 9.3316 9.4139 9.4139 9.9058 9.9058 9.9773 9.9773 10.0210 10.0210 10.0900 10.0900 10.1663 10.1663 10.3413 10.3413 10.3782 10.3782 10.4740 10.4740 14.3797 14.3797 15.5326 15.5326 16.3778 16.3778 16.5570 16.5570 16.5661 16.5661 17.3598 17.3598 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 0.9989 0.9989 0.7696 0.7696 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 4866 PWs) bands (ev): -10.7924 -10.7924 -10.4372 -10.4372 -9.8076 -9.8076 -9.4657 -9.4657 -9.4158 -9.4158 -9.2569 -9.2569 -9.2460 -9.2460 -9.1769 -9.1769 1.0866 1.0866 1.1397 1.1397 2.3940 2.3940 2.6546 2.6546 2.8286 2.8286 3.1848 3.1848 3.3574 3.3574 3.3620 3.3620 3.8370 3.8370 3.9459 3.9459 4.1169 4.1169 4.6954 4.6954 4.7289 4.7289 4.8538 4.8538 5.0434 5.0434 5.2219 5.2219 5.6787 5.6787 5.7215 5.7215 5.7660 5.7660 5.9488 5.9488 5.9902 5.9902 6.5560 6.5560 6.6237 6.6237 6.8734 6.8734 8.2599 8.2599 8.4756 8.4756 8.5496 8.5496 8.6627 8.6627 8.7453 8.7453 8.8535 8.8535 8.9791 8.9791 9.0384 9.0384 9.0998 9.0998 9.2214 9.2214 9.3262 9.3262 9.4307 9.4307 9.9241 9.9241 10.0023 10.0023 10.0233 10.0233 10.0619 10.0619 10.1699 10.1699 10.1889 10.1889 10.2715 10.2715 10.3429 10.3429 15.1058 15.1058 15.4213 15.4213 16.6126 16.6126 16.8756 16.8756 16.9151 16.9151 17.3620 17.3620 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 0.9999 0.9999 0.7200 0.7200 0.3880 0.3880 0.0015 0.0015 0.0000 0.0000 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 0.2309-0.3266 ( 4834 PWs) bands (ev): -11.0364 -11.0364 -10.2567 -10.2567 -9.6885 -9.6885 -9.4748 -9.4748 -9.3432 -9.3432 -9.3233 -9.3233 -9.2177 -9.2177 -9.1795 -9.1795 0.5632 0.5632 1.0418 1.0418 2.3174 2.3174 2.3637 2.3637 2.5925 2.5925 3.0815 3.0815 3.5250 3.5250 3.6033 3.6033 3.8261 3.8261 3.8335 3.8335 4.3093 4.3093 4.5700 4.5700 4.6185 4.6185 5.3469 5.3469 5.3685 5.3685 5.6804 5.6804 5.7041 5.7041 5.7393 5.7393 5.8775 5.8775 5.9818 5.9818 6.3307 6.3307 6.5018 6.5018 6.7089 6.7089 6.9675 6.9675 8.0398 8.0398 8.3722 8.3722 8.3858 8.3858 8.5760 8.5760 8.6929 8.6929 8.8038 8.8038 8.9447 8.9447 9.1638 9.1638 9.2049 9.2049 9.2304 9.2304 9.3157 9.3157 9.4253 9.4253 10.0296 10.0296 10.0660 10.0660 10.1503 10.1503 10.2582 10.2582 10.2841 10.2841 10.3134 10.3134 10.3251 10.3251 10.3824 10.3824 13.9348 13.9348 15.3852 15.3852 16.1546 16.1546 16.2247 16.2247 16.2583 16.2583 17.1122 17.1122 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 0.9998 0.9998 0.9153 0.9153 0.0039 0.0039 0.0006 0.0006 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 = 0.0000 0.4619-0.1633 ( 4883 PWs) bands (ev): -10.9343 -10.9343 -10.3722 -10.3722 -9.7318 -9.7318 -9.3739 -9.3739 -9.3698 -9.3698 -9.2995 -9.2995 -9.2959 -9.2959 -9.1717 -9.1717 0.7595 0.7595 1.0324 1.0324 2.6031 2.6031 2.6235 2.6235 2.6252 2.6252 2.9924 2.9924 3.2984 3.2984 3.2989 3.2989 3.8554 3.8554 3.8613 3.8613 4.2881 4.2881 4.6812 4.6812 4.6859 4.6859 5.2868 5.2868 5.2932 5.2932 5.3054 5.3054 5.6562 5.6562 5.6764 5.6764 5.6797 5.6797 6.0050 6.0050 6.0258 6.0258 6.8480 6.8480 6.9319 6.9319 6.9352 6.9352 8.1106 8.1106 8.4008 8.4008 8.4011 8.4011 8.6824 8.6824 8.7431 8.7431 8.8278 8.8278 8.9341 8.9341 8.9925 8.9925 9.0483 9.0483 9.2275 9.2275 9.3692 9.3692 9.4689 9.4689 10.0201 10.0201 10.0366 10.0366 10.0656 10.0656 10.1995 10.1995 10.2145 10.2145 10.3181 10.3181 10.3401 10.3401 10.3949 10.3949 14.3342 14.3342 15.2473 15.2473 16.4279 16.4279 16.4641 16.4641 16.4699 16.4699 17.4433 17.4433 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 0.9998 0.9998 0.2258 0.2258 0.0880 0.0880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0816 ( 4833 PWs) bands (ev): -10.9462 -10.9462 -10.3162 -10.3162 -9.7007 -9.7007 -9.4730 -9.4730 -9.4220 -9.4220 -9.3355 -9.3355 -9.1957 -9.1957 -9.1712 -9.1712 0.7571 0.7571 1.1341 1.1341 2.2478 2.2478 2.7035 2.7035 2.7555 2.7555 2.9250 2.9250 3.4470 3.4470 3.5938 3.5938 3.7772 3.7772 3.8792 3.8792 4.3248 4.3248 4.5149 4.5149 4.6415 4.6415 5.1904 5.1904 5.2769 5.2769 5.4645 5.4645 5.7019 5.7019 5.7577 5.7577 5.7928 5.7928 5.9240 5.9240 6.1846 6.1846 6.5478 6.5478 6.6853 6.6853 6.7966 6.7966 8.0932 8.0932 8.4268 8.4268 8.5050 8.5050 8.5260 8.5260 8.7886 8.7886 8.8942 8.8942 8.9754 8.9754 9.0174 9.0174 9.2077 9.2077 9.2284 9.2284 9.3315 9.3315 9.4139 9.4139 9.9058 9.9058 9.9773 9.9773 10.0210 10.0210 10.0900 10.0900 10.1663 10.1663 10.3413 10.3413 10.3782 10.3782 10.4740 10.4740 14.3797 14.3797 15.5326 15.5326 16.3778 16.3778 16.5571 16.5571 16.5661 16.5661 17.3598 17.3598 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 0.9989 0.9989 0.7695 0.7695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.3266 ( 4840 PWs) bands (ev): -10.7999 -10.7999 -10.4121 -10.4121 -9.5691 -9.5691 -9.5238 -9.5238 -9.5226 -9.5226 -9.4936 -9.4936 -9.1487 -9.1487 -9.1475 -9.1475 1.0531 1.0531 1.3325 1.3325 2.1609 2.1609 2.6705 2.6705 3.0061 3.0061 3.0091 3.0091 3.4932 3.4932 3.4985 3.4985 4.0480 4.0480 4.1874 4.1874 4.2170 4.2170 4.2210 4.2210 4.6812 4.6812 4.8756 4.8756 4.9599 4.9599 5.2577 5.2577 5.6816 5.6816 5.6869 5.6869 5.9093 5.9093 5.9790 5.9790 6.1958 6.1958 6.2115 6.2115 6.5507 6.5507 6.5713 6.5713 8.0971 8.0971 8.3152 8.3152 8.6774 8.6774 8.7131 8.7131 8.9244 8.9244 8.9740 8.9740 8.9836 8.9836 9.0643 9.0643 9.1723 9.1723 9.2289 9.2289 9.3595 9.3595 9.3641 9.3641 9.6588 9.6588 9.6862 9.6862 9.7824 9.7824 9.7845 9.7845 10.2427 10.2427 10.3744 10.3744 10.5141 10.5141 10.5162 10.5162 15.0384 15.0384 15.7517 15.7517 16.9018 16.9018 17.0500 17.0500 17.0551 17.0551 17.4338 17.4338 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 0.0120 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 4894 PWs) bands (ev): -10.6230 -10.6230 -10.5456 -10.5456 -9.7760 -9.7760 -9.5378 -9.5378 -9.5018 -9.5018 -9.3222 -9.3222 -9.1720 -9.1720 -9.1619 -9.1619 1.3103 1.3103 1.3917 1.3917 2.1674 2.1674 2.3863 2.3863 3.0991 3.0991 3.3848 3.3848 3.4606 3.4606 3.5691 3.5691 3.8199 3.8199 4.0462 4.0462 4.3706 4.3706 4.3728 4.3728 4.6668 4.6668 4.6727 4.6727 4.8118 4.8118 4.9954 4.9954 5.7596 5.7596 5.8118 5.8118 5.8658 5.8658 5.8940 5.8940 6.0388 6.0388 6.2551 6.2551 6.3461 6.3461 6.6428 6.6428 8.2772 8.2772 8.3534 8.3534 8.7240 8.7240 8.7553 8.7553 8.8046 8.8046 8.9399 8.9399 9.0326 9.0326 9.0997 9.0997 9.1970 9.1970 9.2386 9.2386 9.2850 9.2850 9.3847 9.3847 9.7124 9.7124 9.7555 9.7555 9.7702 9.7702 9.7775 9.7775 10.2329 10.2329 10.2640 10.2640 10.3349 10.3349 10.4725 10.4725 15.7277 15.7277 15.7850 15.7850 16.5103 16.5103 17.2892 17.2892 17.3117 17.3117 17.4621 17.4621 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 0.0244 0.0244 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 4866 PWs) bands (ev): -10.7924 -10.7924 -10.4372 -10.4372 -9.8075 -9.8075 -9.4657 -9.4657 -9.4158 -9.4158 -9.2569 -9.2569 -9.2461 -9.2461 -9.1768 -9.1768 1.0866 1.0866 1.1396 1.1396 2.3941 2.3941 2.6546 2.6546 2.8286 2.8286 3.1848 3.1848 3.3574 3.3574 3.3620 3.3620 3.8370 3.8370 3.9459 3.9459 4.1168 4.1168 4.6954 4.6954 4.7289 4.7289 4.8538 4.8538 5.0434 5.0434 5.2218 5.2218 5.6786 5.6786 5.7215 5.7215 5.7659 5.7659 5.9488 5.9488 5.9902 5.9902 6.5560 6.5560 6.6237 6.6237 6.8735 6.8735 8.2599 8.2599 8.4756 8.4756 8.5496 8.5496 8.6627 8.6627 8.7453 8.7453 8.8535 8.8535 8.9791 8.9791 9.0384 9.0384 9.0998 9.0998 9.2214 9.2214 9.3262 9.3262 9.4307 9.4307 9.9241 9.9241 10.0023 10.0023 10.0233 10.0233 10.0619 10.0619 10.1699 10.1699 10.1889 10.1889 10.2715 10.2715 10.3429 10.3429 15.1058 15.1058 15.4213 15.4213 16.6126 16.6126 16.8756 16.8756 16.9151 16.9151 17.3620 17.3620 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 0.9999 0.9999 0.7200 0.7200 0.3879 0.3879 0.0015 0.0015 0.0000 0.0000 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 0.3464-0.2449 ( 4833 PWs) bands (ev): -10.9462 -10.9462 -10.3162 -10.3162 -9.7007 -9.7007 -9.4731 -9.4731 -9.4219 -9.4219 -9.3354 -9.3354 -9.1958 -9.1958 -9.1711 -9.1711 0.7571 0.7571 1.1341 1.1341 2.2478 2.2478 2.7035 2.7035 2.7555 2.7555 2.9249 2.9249 3.4469 3.4469 3.5938 3.5938 3.7772 3.7772 3.8792 3.8792 4.3248 4.3248 4.5148 4.5148 4.6416 4.6416 5.1905 5.1905 5.2769 5.2769 5.4646 5.4646 5.7019 5.7019 5.7578 5.7578 5.7928 5.7928 5.9239 5.9239 6.1846 6.1846 6.5479 6.5479 6.6853 6.6853 6.7966 6.7966 8.0932 8.0932 8.4268 8.4268 8.5050 8.5050 8.5260 8.5260 8.7886 8.7886 8.8942 8.8942 8.9754 8.9754 9.0174 9.0174 9.2077 9.2077 9.2284 9.2284 9.3315 9.3315 9.4139 9.4139 9.9058 9.9058 9.9773 9.9773 10.0210 10.0210 10.0900 10.0900 10.1663 10.1663 10.3413 10.3413 10.3782 10.3782 10.4740 10.4740 14.3797 14.3797 15.5326 15.5326 16.3778 16.3778 16.5570 16.5570 16.5661 16.5661 17.3598 17.3598 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 0.9989 0.9989 0.7696 0.7696 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0000 ( 4834 PWs) bands (ev): -11.0364 -11.0364 -10.2567 -10.2567 -9.6884 -9.6884 -9.4748 -9.4748 -9.3433 -9.3433 -9.3234 -9.3234 -9.2176 -9.2176 -9.1795 -9.1795 0.5632 0.5632 1.0418 1.0418 2.3174 2.3174 2.3637 2.3637 2.5925 2.5925 3.0816 3.0816 3.5250 3.5250 3.6033 3.6033 3.8261 3.8261 3.8335 3.8335 4.3093 4.3093 4.5700 4.5700 4.6185 4.6185 5.3468 5.3468 5.3685 5.3685 5.6804 5.6804 5.7041 5.7041 5.7394 5.7394 5.8775 5.8775 5.9818 5.9818 6.3307 6.3307 6.5017 6.5017 6.7089 6.7089 6.9676 6.9676 8.0398 8.0398 8.3722 8.3722 8.3858 8.3858 8.5760 8.5760 8.6929 8.6929 8.8038 8.8038 8.9447 8.9447 9.1638 9.1638 9.2049 9.2049 9.2304 9.2304 9.3157 9.3157 9.4253 9.4253 10.0296 10.0296 10.0660 10.0660 10.1503 10.1503 10.2582 10.2582 10.2841 10.2841 10.3134 10.3134 10.3251 10.3251 10.3824 10.3824 13.9348 13.9348 15.3852 15.3852 16.1546 16.1546 16.2247 16.2247 16.2583 16.2583 17.1122 17.1122 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 0.9998 0.9998 0.9153 0.9153 0.0039 0.0039 0.0006 0.0006 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 0.3464-0.7348 ( 4852 PWs) bands (ev): -10.7290 -10.7290 -10.4488 -10.4488 -9.7832 -9.7832 -9.6293 -9.6293 -9.3477 -9.3477 -9.3064 -9.3064 -9.1976 -9.1976 -9.1821 -9.1821 1.2025 1.2025 1.3078 1.3078 2.2919 2.2919 2.3816 2.3816 3.0699 3.0699 3.3199 3.3199 3.3766 3.3766 3.5414 3.5414 3.8434 3.8434 4.0416 4.0416 4.0952 4.0952 4.5777 4.5777 4.6259 4.6259 4.7546 4.7546 4.9555 4.9555 5.1273 5.1273 5.7481 5.7481 5.7626 5.7626 5.8373 5.8373 5.8843 5.8843 6.1752 6.1752 6.2611 6.2611 6.4610 6.4610 6.6225 6.6225 8.3152 8.3152 8.4979 8.4979 8.5509 8.5509 8.6930 8.6930 8.7443 8.7443 8.9304 8.9304 9.0430 9.0430 9.0887 9.0887 9.1863 9.1863 9.2351 9.2351 9.2893 9.2893 9.3713 9.3713 9.8323 9.8323 9.8553 9.8553 9.8943 9.8943 9.9169 9.9169 10.2242 10.2242 10.2325 10.2325 10.3116 10.3116 10.3229 10.3229 15.3468 15.3468 15.8938 15.8938 16.6771 16.6771 16.7235 16.7235 17.2350 17.2350 17.3812 17.3812 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 0.0453 0.0453 0.0251 0.0251 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 k = 0.2000-0.5774 0.0816 ( 4866 PWs) bands (ev): -10.7924 -10.7924 -10.4372 -10.4372 -9.8075 -9.8075 -9.4657 -9.4657 -9.4159 -9.4159 -9.2570 -9.2570 -9.2460 -9.2460 -9.1768 -9.1768 1.0866 1.0866 1.1396 1.1396 2.3941 2.3941 2.6546 2.6546 2.8286 2.8286 3.1848 3.1848 3.3574 3.3574 3.3620 3.3620 3.8370 3.8370 3.9459 3.9459 4.1168 4.1168 4.6954 4.6954 4.7289 4.7289 4.8538 4.8538 5.0433 5.0433 5.2219 5.2219 5.6786 5.6786 5.7215 5.7215 5.7660 5.7660 5.9487 5.9487 5.9901 5.9901 6.5560 6.5560 6.6237 6.6237 6.8735 6.8735 8.2599 8.2599 8.4756 8.4756 8.5496 8.5496 8.6628 8.6628 8.7453 8.7453 8.8535 8.8535 8.9791 8.9791 9.0384 9.0384 9.0998 9.0998 9.2214 9.2214 9.3262 9.3262 9.4307 9.4307 9.9242 9.9242 10.0023 10.0023 10.0233 10.0233 10.0619 10.0619 10.1699 10.1699 10.1889 10.1889 10.2715 10.2715 10.3429 10.3429 15.1058 15.1058 15.4213 15.4213 16.6126 16.6126 16.8756 16.8756 16.9151 16.9151 17.3620 17.3620 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 0.9999 0.9999 0.7200 0.7200 0.3879 0.3879 0.0015 0.0015 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 4852 PWs) bands (ev): -10.7290 -10.7290 -10.4488 -10.4488 -9.7831 -9.7831 -9.6294 -9.6294 -9.3477 -9.3477 -9.3065 -9.3065 -9.1975 -9.1975 -9.1821 -9.1821 1.2024 1.2024 1.3077 1.3077 2.2919 2.2919 2.3817 2.3817 3.0699 3.0699 3.3199 3.3199 3.3766 3.3766 3.5414 3.5414 3.8434 3.8434 4.0416 4.0416 4.0953 4.0953 4.5777 4.5777 4.6259 4.6259 4.7546 4.7546 4.9555 4.9555 5.1273 5.1273 5.7481 5.7481 5.7627 5.7627 5.8373 5.8373 5.8843 5.8843 6.1752 6.1752 6.2611 6.2611 6.4609 6.4609 6.6225 6.6225 8.3152 8.3152 8.4979 8.4979 8.5509 8.5509 8.6930 8.6930 8.7443 8.7443 8.9304 8.9304 9.0430 9.0430 9.0887 9.0887 9.1863 9.1863 9.2351 9.2351 9.2893 9.2893 9.3713 9.3713 9.8323 9.8323 9.8553 9.8553 9.8943 9.8943 9.9169 9.9169 10.2242 10.2242 10.2325 10.2325 10.3116 10.3116 10.3229 10.3229 15.3468 15.3468 15.8938 15.8938 16.6771 16.6771 16.7235 16.7235 17.2350 17.2350 17.3812 17.3812 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 0.0453 0.0453 0.0251 0.0251 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 k = 0.2000-0.5774-0.4082 ( 4894 PWs) bands (ev): -10.6230 -10.6230 -10.5457 -10.5457 -9.7759 -9.7759 -9.5378 -9.5378 -9.5019 -9.5019 -9.3222 -9.3222 -9.1721 -9.1721 -9.1618 -9.1618 1.3103 1.3103 1.3917 1.3917 2.1674 2.1674 2.3863 2.3863 3.0991 3.0991 3.3848 3.3848 3.4607 3.4607 3.5691 3.5691 3.8199 3.8199 4.0462 4.0462 4.3707 4.3707 4.3728 4.3728 4.6667 4.6667 4.6727 4.6727 4.8118 4.8118 4.9954 4.9954 5.7596 5.7596 5.8118 5.8118 5.8659 5.8659 5.8940 5.8940 6.0389 6.0389 6.2550 6.2550 6.3460 6.3460 6.6428 6.6428 8.2772 8.2772 8.3534 8.3534 8.7240 8.7240 8.7553 8.7553 8.8046 8.8046 8.9399 8.9399 9.0326 9.0326 9.0997 9.0997 9.1970 9.1970 9.2386 9.2386 9.2851 9.2851 9.3847 9.3847 9.7124 9.7124 9.7555 9.7555 9.7702 9.7702 9.7775 9.7775 10.2329 10.2329 10.2640 10.2640 10.3349 10.3349 10.4725 10.4725 15.7277 15.7277 15.7850 15.7850 16.5103 16.5103 17.2892 17.2892 17.3117 17.3117 17.4621 17.4621 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 0.0244 0.0244 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 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 10.1827 ev ! total energy = -684.51746915 Ry Harris-Foulkes estimate = -684.51746916 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -141.32018367 Ry hartree contribution = 168.54757585 Ry xc contribution = -239.65115647 Ry ewald contribution = -472.09261992 Ry smearing contrib. (-TS) = -0.00108495 Ry convergence has been achieved in 21 iterations Writing output data file SixNiO2x2.save init_run : 2.72s CPU 2.82s WALL ( 1 calls) electrons : 128.45s CPU 129.82s WALL ( 1 calls) Called by init_run: wfcinit : 2.37s CPU 2.42s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 107.02s CPU 108.13s WALL ( 21 calls) sum_band : 18.92s CPU 19.12s WALL ( 21 calls) v_of_rho : 0.13s CPU 0.12s WALL ( 22 calls) v_h : 0.01s CPU 0.01s WALL ( 22 calls) v_xc : 0.12s CPU 0.11s WALL ( 22 calls) newd : 2.34s CPU 2.36s WALL ( 22 calls) mix_rho : 0.10s CPU 0.09s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.32s WALL ( 817 calls) cegterg : 102.69s CPU 103.74s WALL ( 399 calls) Called by sum_band: sum_band:bec : 3.28s CPU 3.29s WALL ( 399 calls) addusdens : 1.41s CPU 1.41s WALL ( 21 calls) Called by *egterg: h_psi : 66.40s CPU 67.13s WALL ( 1249 calls) s_psi : 6.68s CPU 6.75s WALL ( 1249 calls) g_psi : 0.12s CPU 0.10s WALL ( 831 calls) cdiaghg : 21.47s CPU 21.70s WALL ( 1230 calls) cegterg:over : 3.56s CPU 3.48s WALL ( 831 calls) cegterg:upda : 2.25s CPU 2.28s WALL ( 831 calls) cegterg:last : 1.17s CPU 1.23s WALL ( 399 calls) cdiaghg:chol : 1.24s CPU 1.33s WALL ( 1230 calls) cdiaghg:inve : 1.04s CPU 1.00s WALL ( 1230 calls) cdiaghg:para : 1.71s CPU 1.72s WALL ( 2460 calls) Called by h_psi: h_psi:vloc : 52.05s CPU 52.77s WALL ( 1249 calls) h_psi:vnl : 14.10s CPU 14.12s WALL ( 1249 calls) add_vuspsi : 7.54s CPU 7.51s WALL ( 1249 calls) General routines calbec : 9.42s CPU 9.40s WALL ( 1648 calls) fft : 0.24s CPU 0.25s WALL ( 666 calls) ffts : 0.04s CPU 0.04s WALL ( 172 calls) fftw : 54.62s CPU 55.56s WALL ( 528968 calls) interpolate : 0.11s CPU 0.10s WALL ( 172 calls) Parallel routines fft_scatter : 18.52s CPU 19.37s WALL ( 529806 calls) PWSCF : 2m15.17s CPU 2m18.14s WALL This run was terminated on: 20:57: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=