Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:45: 9 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized 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 83 49 14 3003 1386 211 Max 84 50 15 3007 1405 213 Sum 3001 1789 511 108139 50237 7631 bravais-lattice index = 14 lattice parameter (alat) = 10.7754 a.u. unit-cell volume = 884.6838 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 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)= 10.775424 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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. # 4 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ba 10.00 137.32700 Ba( 1.00) W 14.00 183.84000 W( 1.00) Ni 10.00 58.69340 Ni( 1.00) 12 Sym. Ops., with inversion, found 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 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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: 108139 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 50237 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 364, 96) NL pseudopotentials 0.62 Mb ( 182, 222) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3004) G-vector shells 0.00 Mb ( 640) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.13 Mb ( 364, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.65 Mb ( 222, 2, 96) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.96509, renormalised to 80.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 82.6 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 total cpu time spent up to now is 13.1 secs total energy = -577.18743282 Ry Harris-Foulkes estimate = -580.20858460 Ry estimated scf accuracy < 3.82777742 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-03, avg # of iterations = 4.0 total cpu time spent up to now is 22.4 secs total energy = -575.02677266 Ry Harris-Foulkes estimate = -583.69062554 Ry estimated scf accuracy < 28.56433824 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-03, avg # of iterations = 4.4 total cpu time spent up to now is 30.3 secs total energy = -579.13553291 Ry Harris-Foulkes estimate = -580.78403151 Ry estimated scf accuracy < 6.78656424 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-03, avg # of iterations = 2.1 total cpu time spent up to now is 35.6 secs total energy = -579.56346716 Ry Harris-Foulkes estimate = -579.64207789 Ry estimated scf accuracy < 0.48350845 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-04, avg # of iterations = 4.7 total cpu time spent up to now is 42.9 secs total energy = -579.62288553 Ry Harris-Foulkes estimate = -579.65886479 Ry estimated scf accuracy < 0.17469338 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-04, avg # of iterations = 2.7 total cpu time spent up to now is 48.2 secs total energy = -579.62978043 Ry Harris-Foulkes estimate = -579.63414915 Ry estimated scf accuracy < 0.02045552 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-05, avg # of iterations = 7.6 total cpu time spent up to now is 56.3 secs total energy = -579.63377878 Ry Harris-Foulkes estimate = -579.63384487 Ry estimated scf accuracy < 0.00038220 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-07, avg # of iterations = 5.8 total cpu time spent up to now is 67.5 secs total energy = -579.63416070 Ry Harris-Foulkes estimate = -579.63435119 Ry estimated scf accuracy < 0.00084631 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-07, avg # of iterations = 2.7 total cpu time spent up to now is 73.0 secs total energy = -579.63421187 Ry Harris-Foulkes estimate = -579.63422211 Ry estimated scf accuracy < 0.00003126 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-08, avg # of iterations = 3.4 total cpu time spent up to now is 79.3 secs total energy = -579.63421916 Ry Harris-Foulkes estimate = -579.63421980 Ry estimated scf accuracy < 0.00000228 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-09, avg # of iterations = 3.6 total cpu time spent up to now is 85.9 secs total energy = -579.63421947 Ry Harris-Foulkes estimate = -579.63421974 Ry estimated scf accuracy < 0.00000116 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 2.4 total cpu time spent up to now is 91.2 secs total energy = -579.63421950 Ry Harris-Foulkes estimate = -579.63421957 Ry estimated scf accuracy < 0.00000016 Ry iteration # 13 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-10, avg # of iterations = 3.8 total cpu time spent up to now is 99.2 secs total energy = -579.63421956 Ry Harris-Foulkes estimate = -579.63421959 Ry estimated scf accuracy < 0.00000011 Ry iteration # 14 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 1.0 total cpu time spent up to now is 104.0 secs total energy = -579.63421957 Ry Harris-Foulkes estimate = -579.63421957 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-11, avg # of iterations = 4.0 total cpu time spent up to now is 111.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6231 PWs) bands (ev): -64.0340 -64.0340 -35.3922 -35.3922 -25.6213 -25.6213 -25.6213 -25.6213 -14.5033 -14.5033 -14.2588 -14.2588 -6.9815 -6.9815 -6.2228 -6.2228 -6.2228 -6.2228 -6.0514 -6.0514 -5.8353 -5.8353 -5.8353 -5.8353 -1.5706 -1.5706 -1.0482 -1.0482 0.1147 0.1147 0.1147 0.1147 0.8838 0.8838 0.8838 0.8838 4.6241 4.6241 5.8153 5.8153 5.8153 5.8153 7.0648 7.0648 7.2103 7.2103 7.4078 7.4078 7.4078 7.4078 7.7753 7.7753 7.7753 7.7753 9.0750 9.0750 9.0750 9.0750 9.0908 9.0908 9.7786 9.7786 9.9449 9.9449 9.9449 9.9449 10.1488 10.1488 10.1671 10.1671 10.1671 10.1671 10.2795 10.2795 10.2795 10.2795 10.4743 10.4743 11.6211 11.6211 11.6211 11.6211 13.3760 13.3760 13.3760 13.3760 13.7093 13.7093 15.3797 15.3797 15.3797 15.3797 16.8440 16.8440 16.8625 16.8628 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 0.0000 0.0000 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 ( 6246 PWs) bands (ev): -64.0340 -64.0340 -35.3923 -35.3923 -25.6215 -25.6215 -25.6213 -25.6213 -14.4733 -14.4733 -14.2768 -14.2768 -6.9766 -6.9766 -6.2833 -6.2833 -6.2766 -6.2766 -6.1287 -6.1287 -5.8952 -5.8952 -5.7957 -5.7957 -1.4170 -1.4170 -1.0013 -1.0013 0.2482 0.2482 0.3860 0.3860 0.8824 0.8824 0.9963 0.9963 4.9084 4.9084 5.8416 5.8416 5.8501 5.8501 6.8802 6.8802 7.0318 7.0318 7.2248 7.2248 7.3271 7.3271 7.5213 7.5213 7.6901 7.6901 8.6190 8.6190 8.6203 8.6203 9.1149 9.1149 9.1700 9.1700 9.5656 9.5656 9.6366 9.6366 9.9209 9.9209 9.9440 9.9440 10.0516 10.0516 10.5813 10.5813 10.6488 10.6488 10.7685 10.7685 11.9848 11.9848 12.0152 12.0152 13.3308 13.3308 13.3620 13.3620 13.7069 13.7069 15.9072 15.9072 15.9134 15.9134 17.2645 17.2668 17.2681 17.2845 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 0.0000 0.0000 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 ( 6261 PWs) bands (ev): -64.0341 -64.0341 -35.3923 -35.3923 -25.6218 -25.6218 -25.6214 -25.6214 -14.4024 -14.4024 -14.3280 -14.3280 -6.9308 -6.9308 -6.4027 -6.4027 -6.3553 -6.3553 -6.3477 -6.3477 -5.8886 -5.8886 -5.7473 -5.7473 -1.1364 -1.1364 -0.9744 -0.9744 0.5438 0.5438 0.8083 0.8083 0.9322 0.9322 1.1552 1.1552 5.5098 5.5098 5.8826 5.8826 5.8986 5.8986 6.2606 6.2606 6.7713 6.7713 7.0630 7.0630 7.1593 7.1593 7.3249 7.3249 7.5341 7.5341 7.9088 7.9088 8.1007 8.1007 8.1717 8.1717 9.2917 9.2917 9.3688 9.3688 9.4011 9.4011 9.5486 9.5486 9.5867 9.5867 9.7877 9.7877 10.8828 10.8828 10.9767 10.9767 11.0589 11.0589 12.4919 12.4919 12.5645 12.5645 13.2215 13.2215 13.3002 13.3002 13.6648 13.6648 17.0626 17.0626 17.1154 17.1154 17.6558 17.6558 17.7891 17.7892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6246 PWs) bands (ev): -64.0340 -64.0340 -35.3923 -35.3923 -25.6215 -25.6215 -25.6213 -25.6213 -14.4733 -14.4733 -14.2768 -14.2768 -6.9766 -6.9766 -6.2833 -6.2833 -6.2766 -6.2766 -6.1287 -6.1287 -5.8952 -5.8952 -5.7957 -5.7957 -1.4170 -1.4170 -1.0013 -1.0013 0.2482 0.2482 0.3860 0.3860 0.8824 0.8824 0.9963 0.9963 4.9084 4.9084 5.8416 5.8416 5.8501 5.8501 6.8802 6.8802 7.0318 7.0318 7.2248 7.2248 7.3271 7.3271 7.5213 7.5213 7.6901 7.6901 8.6190 8.6190 8.6203 8.6203 9.1149 9.1149 9.1700 9.1700 9.5656 9.5656 9.6366 9.6366 9.9209 9.9209 9.9440 9.9440 10.0516 10.0516 10.5813 10.5813 10.6488 10.6488 10.7685 10.7685 11.9848 11.9848 12.0152 12.0152 13.3308 13.3308 13.3620 13.3620 13.7069 13.7069 15.9072 15.9072 15.9134 15.9134 17.2645 17.2645 17.2681 17.2681 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 0.0000 0.0000 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 ( 6254 PWs) bands (ev): -64.0341 -64.0341 -35.3923 -35.3923 -25.6215 -25.6215 -25.6214 -25.6214 -14.4657 -14.4657 -14.2800 -14.2800 -7.0009 -7.0009 -6.3740 -6.3740 -6.2126 -6.2126 -6.0827 -6.0827 -5.8986 -5.8986 -5.8525 -5.8525 -1.3631 -1.3631 -0.9798 -0.9798 0.3402 0.3402 0.4207 0.4207 0.9421 0.9421 0.9835 0.9835 4.8674 4.8674 5.8098 5.8098 5.9223 5.9223 6.8089 6.8089 7.0442 7.0442 7.1629 7.1629 7.2548 7.2548 7.5016 7.5016 7.6734 7.6734 8.6689 8.6689 8.6964 8.6964 8.7963 8.7963 9.0889 9.0889 9.5431 9.5431 9.6159 9.6159 9.8021 9.8021 9.8309 9.8309 10.1366 10.1366 10.3538 10.3538 10.8633 10.8633 10.9585 10.9585 11.6228 11.6228 12.2168 12.2168 13.3161 13.3161 13.4256 13.4256 13.7643 13.7643 16.0242 16.0242 16.0955 16.0955 16.9300 16.9300 17.5742 17.5743 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 0.0776 0.0776 0.0000 0.0000 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 ( 6259 PWs) bands (ev): -64.0341 -64.0341 -35.3923 -35.3923 -25.6217 -25.6217 -25.6215 -25.6215 -14.4155 -14.4155 -14.3124 -14.3124 -7.0013 -7.0013 -6.5264 -6.5264 -6.2814 -6.2814 -6.1466 -6.1466 -5.9347 -5.9347 -5.8000 -5.8000 -1.1308 -1.1308 -0.9275 -0.9275 0.5840 0.5840 0.8473 0.8473 0.9364 0.9364 1.1187 1.1187 5.0698 5.0698 5.8267 5.8267 5.8864 5.8864 6.4243 6.4243 6.9287 6.9287 7.0231 7.0231 7.0796 7.0796 7.3962 7.3962 7.5829 7.5829 8.1193 8.1193 8.2021 8.2021 8.6621 8.6621 9.0166 9.0166 9.2074 9.2074 9.2774 9.2774 9.4204 9.4204 9.5252 9.5252 9.9856 9.9856 10.6642 10.6642 11.0593 11.0593 11.1487 11.1487 11.9843 11.9843 12.3950 12.3950 13.2642 13.2642 13.4519 13.4519 13.8120 13.8120 16.8415 16.8415 17.0293 17.0293 17.1349 17.1349 17.9862 17.9862 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 0.0000 0.0000 0.0000 0.0000 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 ( 6270 PWs) bands (ev): -64.0341 -64.0341 -35.3923 -35.3923 -25.6218 -25.6218 -25.6215 -25.6215 -14.3687 -14.3687 -14.3525 -14.3525 -6.9310 -6.9310 -6.6628 -6.6628 -6.3574 -6.3574 -6.1463 -6.1463 -5.9078 -5.9078 -5.7847 -5.7847 -1.0014 -1.0014 -0.9530 -0.9530 0.7587 0.7587 0.8509 0.8509 1.0749 1.0749 1.1255 1.1255 5.2615 5.2615 5.7364 5.7364 5.8850 5.8850 6.5207 6.5207 6.7136 6.7136 6.7654 6.7654 7.0548 7.0548 7.3618 7.3618 7.6022 7.6022 8.0092 8.0092 8.0968 8.0968 8.2741 8.2741 8.9314 8.9314 9.1221 9.1221 9.2630 9.2630 9.4355 9.4355 9.4683 9.4683 9.7325 9.7325 10.9479 10.9479 11.0421 11.0421 11.1499 11.1499 12.2030 12.2030 12.5152 12.5152 13.2431 13.2431 13.4129 13.4129 13.7831 13.7831 17.3276 17.3276 17.5545 17.5545 17.7731 17.7731 18.0172 18.0172 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 0.1881 0.1881 0.0000 0.0000 0.0000 0.0000 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 ( 6265 PWs) bands (ev): -64.0341 -64.0341 -35.3923 -35.3923 -25.6217 -25.6217 -25.6214 -25.6214 -14.4324 -14.4324 -14.3027 -14.3027 -6.9683 -6.9683 -6.4482 -6.4482 -6.3525 -6.3525 -6.0963 -6.0963 -5.9504 -5.9504 -5.7756 -5.7756 -1.2238 -1.2238 -0.9506 -0.9506 0.4682 0.4682 0.7078 0.7078 0.9186 0.9186 1.0776 1.0776 5.1482 5.1482 5.8596 5.8596 5.9062 5.9062 6.5904 6.5904 6.7705 6.7705 7.0956 7.0956 7.1879 7.1879 7.3852 7.3852 7.6154 7.6154 8.1170 8.1170 8.3993 8.3993 8.7262 8.7262 9.1196 9.1196 9.1663 9.1663 9.4040 9.4040 9.6497 9.6497 9.7331 9.7331 9.8667 9.8667 10.8265 10.8265 10.8954 10.8954 11.0068 11.0068 11.9109 11.9109 12.5331 12.5331 13.2966 13.2966 13.3681 13.3681 13.7325 13.7325 16.5339 16.5339 16.7851 16.7851 17.5043 17.5043 17.7178 17.7178 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 0.0000 0.0000 0.0000 0.0000 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 ( 6261 PWs) bands (ev): -64.0341 -64.0341 -35.3923 -35.3923 -25.6218 -25.6218 -25.6214 -25.6214 -14.4024 -14.4024 -14.3280 -14.3280 -6.9308 -6.9308 -6.4027 -6.4027 -6.3553 -6.3553 -6.3477 -6.3477 -5.8886 -5.8886 -5.7473 -5.7473 -1.1364 -1.1364 -0.9744 -0.9744 0.5438 0.5438 0.8083 0.8083 0.9322 0.9322 1.1552 1.1552 5.5098 5.5098 5.8826 5.8826 5.8986 5.8986 6.2606 6.2606 6.7713 6.7713 7.0630 7.0630 7.1593 7.1593 7.3249 7.3249 7.5341 7.5341 7.9088 7.9088 8.1007 8.1007 8.1717 8.1717 9.2917 9.2917 9.3688 9.3688 9.4011 9.4011 9.5486 9.5486 9.5867 9.5867 9.7877 9.7877 10.8828 10.8828 10.9767 10.9767 11.0589 11.0589 12.4919 12.4919 12.5645 12.5645 13.2215 13.2215 13.3002 13.3002 13.6648 13.6648 17.0626 17.0626 17.1154 17.1154 17.6558 17.6558 17.7891 17.7892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6259 PWs) bands (ev): -64.0341 -64.0341 -35.3923 -35.3923 -25.6217 -25.6217 -25.6215 -25.6215 -14.4155 -14.4155 -14.3124 -14.3124 -7.0013 -7.0013 -6.5264 -6.5264 -6.2814 -6.2814 -6.1466 -6.1466 -5.9347 -5.9347 -5.8000 -5.8000 -1.1308 -1.1308 -0.9275 -0.9275 0.5840 0.5840 0.8473 0.8473 0.9364 0.9364 1.1187 1.1187 5.0698 5.0698 5.8267 5.8267 5.8864 5.8864 6.4243 6.4243 6.9287 6.9287 7.0231 7.0231 7.0796 7.0796 7.3962 7.3962 7.5829 7.5829 8.1193 8.1193 8.2021 8.2021 8.6621 8.6621 9.0166 9.0166 9.2074 9.2074 9.2774 9.2774 9.4204 9.4204 9.5252 9.5252 9.9856 9.9856 10.6642 10.6642 11.0593 11.0593 11.1487 11.1487 11.9843 11.9843 12.3950 12.3950 13.2642 13.2642 13.4519 13.4519 13.8120 13.8120 16.8415 16.8415 17.0293 17.0293 17.1349 17.1349 17.9862 17.9862 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 0.0000 0.0000 0.0000 0.0000 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 ( 6262 PWs) bands (ev): -64.0341 -64.0341 -35.3923 -35.3923 -25.6218 -25.6218 -25.6215 -25.6215 -14.4033 -14.4033 -14.3138 -14.3138 -7.1100 -7.1100 -6.5449 -6.5449 -6.1959 -6.1959 -6.1427 -6.1427 -5.9943 -5.9943 -5.8309 -5.8309 -1.0135 -1.0135 -0.8730 -0.8730 0.7354 0.7354 1.0154 1.0154 1.0456 1.0456 1.1518 1.1518 4.7320 4.7320 5.7901 5.7901 5.9037 5.9037 6.0213 6.0213 6.9100 6.9100 6.9837 6.9837 7.1174 7.1174 7.3928 7.3928 7.8179 7.8179 8.3418 8.3418 8.3773 8.3773 8.4025 8.4025 8.4478 8.4478 9.2308 9.2308 9.2782 9.2782 9.4016 9.4016 9.4427 9.4427 10.0975 10.0975 10.3859 10.3859 11.1893 11.1893 11.2757 11.2757 11.6239 11.6239 12.0491 12.0491 13.2232 13.2232 13.6643 13.6643 14.0287 14.0287 16.4607 16.4607 17.1092 17.1092 17.5072 17.5072 17.9518 17.9518 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 0.9999 0.9999 0.0000 0.0000 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 ( 6275 PWs) bands (ev): -64.0341 -64.0341 -35.3923 -35.3923 -25.6219 -25.6219 -25.6216 -25.6216 -14.3788 -14.3788 -14.3340 -14.3340 -7.0589 -7.0589 -6.6643 -6.6643 -6.2875 -6.2875 -6.0904 -6.0904 -5.9354 -5.9354 -5.8417 -5.8417 -0.9370 -0.9370 -0.8799 -0.8799 0.8577 0.8577 1.0167 1.0167 1.1173 1.1173 1.1476 1.1476 4.8136 4.8136 5.7987 5.7987 5.8522 5.8522 6.0616 6.0616 6.7043 6.7043 6.9426 6.9426 7.0737 7.0737 7.3557 7.3557 7.7763 7.7763 8.0896 8.0896 8.1969 8.1969 8.7781 8.7781 8.8589 8.8589 8.9704 8.9704 9.0310 9.0310 9.1270 9.1270 9.2615 9.2615 9.9872 9.9872 10.6698 10.6698 11.1629 11.1629 11.2610 11.2610 11.9256 11.9256 11.9765 11.9765 13.2188 13.2188 13.6375 13.6375 14.0048 14.0048 16.6441 16.6441 17.5156 17.5156 18.0480 18.0480 18.0529 18.0529 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 0.0000 0.0000 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 ( 6270 PWs) bands (ev): -64.0341 -64.0341 -35.3923 -35.3923 -25.6218 -25.6218 -25.6215 -25.6215 -14.3687 -14.3687 -14.3525 -14.3525 -6.9310 -6.9310 -6.6628 -6.6628 -6.3574 -6.3574 -6.1463 -6.1463 -5.9078 -5.9078 -5.7847 -5.7847 -1.0014 -1.0014 -0.9530 -0.9530 0.7587 0.7587 0.8509 0.8509 1.0749 1.0749 1.1255 1.1255 5.2615 5.2615 5.7364 5.7364 5.8850 5.8850 6.5207 6.5207 6.7136 6.7136 6.7654 6.7654 7.0548 7.0548 7.3618 7.3618 7.6022 7.6022 8.0092 8.0092 8.0968 8.0968 8.2741 8.2741 8.9314 8.9314 9.1221 9.1221 9.2630 9.2630 9.4355 9.4355 9.4683 9.4683 9.7325 9.7325 10.9479 10.9479 11.0421 11.0421 11.1499 11.1499 12.2030 12.2030 12.5152 12.5152 13.2431 13.2431 13.4129 13.4129 13.7831 13.7831 17.3276 17.3276 17.5545 17.5545 17.7731 17.7731 18.0172 18.0172 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 0.1881 0.1881 0.0000 0.0000 0.0000 0.0000 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 ( 6259 PWs) bands (ev): -64.0341 -64.0341 -35.3923 -35.3923 -25.6217 -25.6217 -25.6215 -25.6215 -14.4155 -14.4155 -14.3124 -14.3124 -7.0013 -7.0013 -6.5264 -6.5264 -6.2814 -6.2814 -6.1466 -6.1466 -5.9347 -5.9347 -5.8000 -5.8000 -1.1308 -1.1308 -0.9275 -0.9275 0.5840 0.5840 0.8473 0.8473 0.9364 0.9364 1.1187 1.1187 5.0698 5.0698 5.8267 5.8267 5.8864 5.8864 6.4243 6.4243 6.9287 6.9287 7.0231 7.0231 7.0796 7.0796 7.3962 7.3962 7.5829 7.5829 8.1193 8.1193 8.2021 8.2021 8.6621 8.6621 9.0166 9.0166 9.2074 9.2074 9.2774 9.2774 9.4204 9.4204 9.5252 9.5252 9.9856 9.9856 10.6642 10.6642 11.0593 11.0593 11.1487 11.1487 11.9843 11.9843 12.3950 12.3950 13.2642 13.2642 13.4519 13.4519 13.8120 13.8120 16.8415 16.8415 17.0293 17.0293 17.1349 17.1349 17.9862 17.9862 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 0.0000 0.0000 0.0000 0.0000 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 ( 6265 PWs) bands (ev): -64.0341 -64.0341 -35.3923 -35.3923 -25.6217 -25.6217 -25.6214 -25.6214 -14.4324 -14.4324 -14.3027 -14.3027 -6.9683 -6.9683 -6.4482 -6.4482 -6.3525 -6.3525 -6.0963 -6.0963 -5.9504 -5.9504 -5.7756 -5.7756 -1.2238 -1.2238 -0.9506 -0.9506 0.4682 0.4682 0.7078 0.7078 0.9186 0.9186 1.0776 1.0776 5.1482 5.1482 5.8596 5.8596 5.9062 5.9062 6.5904 6.5904 6.7705 6.7705 7.0956 7.0956 7.1879 7.1879 7.3852 7.3852 7.6154 7.6154 8.1170 8.1170 8.3993 8.3993 8.7262 8.7262 9.1196 9.1196 9.1663 9.1663 9.4040 9.4040 9.6497 9.6497 9.7331 9.7331 9.8667 9.8667 10.8265 10.8265 10.8954 10.8954 11.0068 11.0068 11.9109 11.9109 12.5331 12.5331 13.2966 13.2966 13.3681 13.3681 13.7325 13.7325 16.5339 16.5339 16.7851 16.7851 17.5043 17.5043 17.7178 17.7178 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 0.0000 0.0000 0.0000 0.0000 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 ( 6269 PWs) bands (ev): -64.0341 -64.0341 -35.3923 -35.3923 -25.6218 -25.6218 -25.6216 -25.6216 -14.3772 -14.3772 -14.3389 -14.3389 -6.9863 -6.9863 -6.7202 -6.7202 -6.2970 -6.2970 -6.0799 -6.0799 -5.9292 -5.9292 -5.8319 -5.8319 -0.9673 -0.9673 -0.8976 -0.8976 0.8294 0.8294 0.9849 0.9849 1.0631 1.0631 1.1194 1.1194 4.9588 4.9588 5.8289 5.8289 5.8593 5.8593 6.2419 6.2419 6.6224 6.6224 6.9792 6.9792 7.0464 7.0464 7.3940 7.3940 7.5644 7.5644 8.1498 8.1498 8.2468 8.2468 8.6282 8.6282 8.7747 8.7747 9.0232 9.0232 9.0897 9.0897 9.1334 9.1334 9.4896 9.4896 9.8181 9.8181 10.8487 10.8487 11.0651 11.0651 11.2373 11.2373 11.8946 11.8946 12.2797 12.2797 13.2889 13.2889 13.4853 13.4853 13.9408 13.9408 16.9575 16.9575 17.4677 17.4677 18.1047 18.1047 18.1936 18.1936 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 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 k = 0.2000-0.5774 0.0816 ( 6270 PWs) bands (ev): -64.0341 -64.0341 -35.3923 -35.3923 -25.6218 -25.6218 -25.6215 -25.6215 -14.3687 -14.3687 -14.3525 -14.3525 -6.9310 -6.9310 -6.6628 -6.6628 -6.3574 -6.3574 -6.1463 -6.1463 -5.9078 -5.9078 -5.7847 -5.7847 -1.0014 -1.0014 -0.9530 -0.9530 0.7587 0.7587 0.8509 0.8509 1.0749 1.0749 1.1255 1.1255 5.2615 5.2615 5.7364 5.7364 5.8850 5.8850 6.5207 6.5207 6.7136 6.7136 6.7654 6.7654 7.0548 7.0548 7.3618 7.3618 7.6022 7.6022 8.0092 8.0092 8.0968 8.0968 8.2741 8.2741 8.9314 8.9314 9.1221 9.1221 9.2630 9.2630 9.4355 9.4355 9.4683 9.4683 9.7325 9.7325 10.9479 10.9479 11.0421 11.0421 11.1499 11.1499 12.2030 12.2030 12.5152 12.5152 13.2431 13.2431 13.4129 13.4129 13.7831 13.7831 17.3276 17.3276 17.5545 17.5545 17.7731 17.7731 18.0172 18.0172 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 0.1881 0.1881 0.0000 0.0000 0.0000 0.0000 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 ( 6269 PWs) bands (ev): -64.0341 -64.0341 -35.3923 -35.3923 -25.6218 -25.6218 -25.6216 -25.6216 -14.3772 -14.3772 -14.3389 -14.3389 -6.9863 -6.9863 -6.7202 -6.7202 -6.2970 -6.2970 -6.0799 -6.0799 -5.9292 -5.9292 -5.8319 -5.8319 -0.9673 -0.9673 -0.8976 -0.8976 0.8294 0.8294 0.9849 0.9849 1.0631 1.0631 1.1194 1.1194 4.9588 4.9588 5.8289 5.8289 5.8593 5.8593 6.2419 6.2419 6.6224 6.6224 6.9792 6.9792 7.0464 7.0464 7.3940 7.3940 7.5644 7.5644 8.1498 8.1498 8.2468 8.2468 8.6282 8.6282 8.7747 8.7747 9.0232 9.0232 9.0897 9.0897 9.1334 9.1334 9.4896 9.4896 9.8181 9.8181 10.8487 10.8487 11.0651 11.0651 11.2373 11.2373 11.8946 11.8946 12.2797 12.2797 13.2889 13.2889 13.4853 13.4853 13.9408 13.9408 16.9575 16.9575 17.4677 17.4677 18.1047 18.1047 18.1936 18.1936 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 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 k = 0.2000-0.5774-0.4082 ( 6275 PWs) bands (ev): -64.0341 -64.0341 -35.3923 -35.3923 -25.6219 -25.6219 -25.6216 -25.6216 -14.3788 -14.3788 -14.3340 -14.3340 -7.0589 -7.0589 -6.6643 -6.6643 -6.2875 -6.2875 -6.0904 -6.0904 -5.9354 -5.9354 -5.8417 -5.8417 -0.9370 -0.9370 -0.8799 -0.8799 0.8577 0.8577 1.0167 1.0167 1.1173 1.1173 1.1476 1.1476 4.8136 4.8136 5.7987 5.7987 5.8522 5.8522 6.0616 6.0616 6.7043 6.7043 6.9426 6.9426 7.0737 7.0737 7.3557 7.3557 7.7763 7.7763 8.0896 8.0896 8.1969 8.1969 8.7781 8.7781 8.8589 8.8589 8.9704 8.9704 9.0310 9.0310 9.1270 9.1270 9.2615 9.2615 9.9872 9.9872 10.6698 10.6698 11.1629 11.1629 11.2610 11.2610 11.9256 11.9256 11.9765 11.9765 13.2188 13.2188 13.6375 13.6375 14.0048 14.0048 16.6441 16.6441 17.5156 17.5156 18.0480 18.0480 18.0529 18.0529 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 0.0000 0.0000 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 12.1831 ev ! total energy = -579.63421957 Ry Harris-Foulkes estimate = -579.63421957 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -117.29857507 Ry hartree contribution = 117.76639619 Ry xc contribution = -167.45705842 Ry ewald contribution = -412.64476779 Ry smearing contrib. (-TS) = -0.00021449 Ry convergence has been achieved in 15 iterations Writing output data file Ba2NiWO6.save init_run : 2.37s CPU 2.50s WALL ( 1 calls) electrons : 104.79s CPU 105.93s WALL ( 1 calls) Called by init_run: wfcinit : 1.89s CPU 1.94s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 88.56s CPU 89.54s WALL ( 15 calls) sum_band : 14.02s CPU 14.14s WALL ( 15 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.09s CPU 0.10s WALL ( 16 calls) newd : 2.08s CPU 2.12s WALL ( 16 calls) mix_rho : 0.08s CPU 0.07s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.23s WALL ( 589 calls) cegterg : 85.84s CPU 86.74s WALL ( 285 calls) Called by sum_band: sum_band:bec : 1.58s CPU 1.61s WALL ( 285 calls) addusdens : 1.72s CPU 1.72s WALL ( 15 calls) Called by *egterg: h_psi : 52.68s CPU 53.33s WALL ( 1418 calls) s_psi : 3.52s CPU 3.51s WALL ( 1418 calls) g_psi : 0.10s CPU 0.10s WALL ( 1114 calls) cdiaghg : 21.74s CPU 22.14s WALL ( 1399 calls) cegterg:over : 3.42s CPU 3.39s WALL ( 1114 calls) cegterg:upda : 2.65s CPU 2.61s WALL ( 1114 calls) cegterg:last : 0.85s CPU 0.87s WALL ( 285 calls) cdiaghg:chol : 1.26s CPU 1.31s WALL ( 1399 calls) cdiaghg:inve : 0.81s CPU 0.98s WALL ( 1399 calls) cdiaghg:para : 1.78s CPU 1.71s WALL ( 2798 calls) Called by h_psi: h_psi:vloc : 45.45s CPU 45.94s WALL ( 1418 calls) h_psi:vnl : 7.04s CPU 7.22s WALL ( 1418 calls) add_vuspsi : 3.75s CPU 3.85s WALL ( 1418 calls) General routines calbec : 4.50s CPU 4.59s WALL ( 1703 calls) fft : 0.20s CPU 0.20s WALL ( 480 calls) ffts : 0.03s CPU 0.04s WALL ( 124 calls) fftw : 50.40s CPU 51.17s WALL ( 350580 calls) interpolate : 0.10s CPU 0.09s WALL ( 124 calls) Parallel routines fft_scatter : 15.96s CPU 16.10s WALL ( 351184 calls) PWSCF : 1m52.22s CPU 1m55.06s WALL This run was terminated on: 13:47: 4 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=