Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:17 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 23 17 5 779 461 75 Max 24 18 6 788 479 80 Sum 859 613 187 28267 16949 2777 bravais-lattice index = 14 lattice parameter (alat) = 7.2962 a.u. unit-cell volume = 461.4841 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 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)= 7.296232 celldm(2)= 1.000000 celldm(3)= 1.371924 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.371924 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.728903 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Te 6.00 127.60000 Te( 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 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1457806), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2915613), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1457806), wk = 0.0187500 k( 6) = ( 0.0000000 0.1443376 0.2915613), wk = 0.0187500 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1457806), wk = 0.0187500 k( 9) = ( 0.0000000 0.2886751 0.2915613), wk = 0.0187500 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1457806), wk = 0.0187500 k( 12) = ( 0.0000000 0.4330127 0.2915613), wk = 0.0187500 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1457806), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.2915613), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1457806), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.2915613), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1457806), wk = 0.0375000 k( 21) = ( 0.1250000 0.3608439 0.2915613), wk = 0.0375000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1457806), wk = 0.0375000 k( 24) = ( 0.1250000 0.5051815 0.2915613), wk = 0.0375000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1457806), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.2915613), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1457806), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.2915613), wk = 0.0375000 k( 31) = ( 0.0000000 0.1443376 -0.1457806), wk = 0.0187500 k( 32) = ( 0.0000000 0.1443376 -0.2915613), wk = 0.0187500 k( 33) = ( 0.0000000 0.2886751 -0.1457806), wk = 0.0187500 k( 34) = ( 0.0000000 0.2886751 -0.2915613), wk = 0.0187500 k( 35) = ( 0.0000000 0.4330127 -0.1457806), wk = 0.0187500 k( 36) = ( 0.0000000 0.4330127 -0.2915613), wk = 0.0187500 k( 37) = ( -0.1250000 0.3608439 -0.1457806), wk = 0.0375000 k( 38) = ( -0.1250000 0.3608439 -0.2915613), wk = 0.0375000 k( 39) = ( -0.1250000 0.5051815 -0.1457806), wk = 0.0375000 k( 40) = ( -0.1250000 0.5051815 -0.2915613), wk = 0.0375000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0187500 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0187500 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0187500 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0187500 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0187500 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0187500 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0187500 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0375000 k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0375000 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0375000 k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0375000 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0375000 k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0375000 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0375000 k( 27) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0375000 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0375000 k( 30) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0375000 k( 31) = ( 0.0000000 0.1250000 -0.2000000), wk = 0.0187500 k( 32) = ( 0.0000000 0.1250000 -0.4000000), wk = 0.0187500 k( 33) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0187500 k( 34) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0187500 k( 35) = ( 0.0000000 0.3750000 -0.2000000), wk = 0.0187500 k( 36) = ( 0.0000000 0.3750000 -0.4000000), wk = 0.0187500 k( 37) = ( -0.1250000 0.3750000 -0.2000000), wk = 0.0375000 k( 38) = ( -0.1250000 0.3750000 -0.4000000), wk = 0.0375000 k( 39) = ( -0.1250000 0.5000000 -0.2000000), wk = 0.0375000 k( 40) = ( -0.1250000 0.5000000 -0.4000000), wk = 0.0375000 Dense grid: 28267 G-vectors FFT dimensions: ( 36, 36, 50) Smooth grid: 16949 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 134, 30) NL pseudopotentials 0.10 Mb ( 67, 102) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 788) G-vector shells 0.00 Mb ( 406) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 134, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.09 Mb ( 102, 2, 30) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 21.99931, renormalised to 22.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 25.4 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 4.7 secs total energy = -156.78696533 Ry Harris-Foulkes estimate = -157.86255401 Ry estimated scf accuracy < 1.23639271 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-03, avg # of iterations = 4.7 total cpu time spent up to now is 7.2 secs total energy = -153.86795550 Ry Harris-Foulkes estimate = -162.53464668 Ry estimated scf accuracy < 50.13037046 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-03, avg # of iterations = 3.5 total cpu time spent up to now is 9.5 secs total energy = -157.70822065 Ry Harris-Foulkes estimate = -157.71745138 Ry estimated scf accuracy < 0.09508041 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-04, avg # of iterations = 1.0 total cpu time spent up to now is 10.7 secs total energy = -157.70031596 Ry Harris-Foulkes estimate = -157.71086646 Ry estimated scf accuracy < 0.05578048 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 1.0 total cpu time spent up to now is 12.0 secs total energy = -157.70349491 Ry Harris-Foulkes estimate = -157.70444443 Ry estimated scf accuracy < 0.00220508 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 3.5 total cpu time spent up to now is 14.0 secs total energy = -157.70427840 Ry Harris-Foulkes estimate = -157.70452364 Ry estimated scf accuracy < 0.00121295 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-06, avg # of iterations = 1.0 total cpu time spent up to now is 15.2 secs total energy = -157.70437073 Ry Harris-Foulkes estimate = -157.70437788 Ry estimated scf accuracy < 0.00001421 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-08, avg # of iterations = 3.0 total cpu time spent up to now is 17.2 secs total energy = -157.70438020 Ry Harris-Foulkes estimate = -157.70438459 Ry estimated scf accuracy < 0.00003041 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-08, avg # of iterations = 1.0 total cpu time spent up to now is 18.4 secs total energy = -157.70438069 Ry Harris-Foulkes estimate = -157.70438141 Ry estimated scf accuracy < 0.00000310 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 2.1 total cpu time spent up to now is 19.8 secs total energy = -157.70438103 Ry Harris-Foulkes estimate = -157.70438118 Ry estimated scf accuracy < 0.00000057 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-09, avg # of iterations = 2.0 total cpu time spent up to now is 21.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2127 PWs) bands (ev): -4.9067 -4.9067 -1.6033 -1.6033 2.7272 2.7272 5.1872 5.1872 5.3305 5.3305 6.6717 6.6717 6.7189 6.7189 7.1702 7.1702 8.6325 8.6325 9.4406 9.4406 9.5832 9.5832 9.9689 9.9689 11.2180 11.2180 12.4268 12.4268 14.3048 14.3048 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 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 0.1458 ( 2121 PWs) bands (ev): -4.7289 -4.7289 -2.1656 -2.1656 3.5596 3.5596 5.2297 5.2297 5.3603 5.3603 6.6689 6.6689 6.7126 6.7126 7.1595 7.1595 8.4161 8.4161 9.1918 9.1918 9.7722 9.7722 10.2905 10.2905 10.3377 10.3377 12.6719 12.6719 14.6376 14.6378 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 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 0.2916 ( 2132 PWs) bands (ev): -4.2536 -4.2536 -3.1042 -3.1042 5.0937 5.0937 5.3852 5.3852 5.4102 5.4102 6.6695 6.6695 6.7029 6.7029 7.0299 7.0299 8.1262 8.1262 8.6398 8.6398 8.9498 8.9498 10.2341 10.2341 10.6731 10.6731 13.2978 13.2978 14.3014 14.3014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2137 PWs) bands (ev): -4.7333 -4.7333 -1.5781 -1.5781 2.9210 2.9210 5.0811 5.0811 5.3255 5.3255 6.5290 6.5290 6.6200 6.6200 7.0611 7.0611 7.8320 7.8320 8.3876 8.3876 9.3648 9.3648 10.2394 10.2394 11.0511 11.0511 13.3717 13.3717 14.4916 14.4916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1458 ( 2136 PWs) bands (ev): -4.5577 -4.5577 -2.0964 -2.0964 3.6162 3.6162 5.1530 5.1530 5.4002 5.4002 6.5403 6.5403 6.5845 6.5845 7.1012 7.1012 7.8607 7.8607 8.3317 8.3317 8.7814 8.7814 10.3898 10.3898 10.8336 10.8336 13.6310 13.6310 14.6201 14.6201 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 0.8673 0.8673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2916 ( 2132 PWs) bands (ev): -4.0887 -4.0887 -2.9888 -2.9888 4.6708 4.6708 5.3826 5.3826 5.5727 5.5727 6.4471 6.4471 6.5785 6.5785 7.1661 7.1661 7.4718 7.4718 8.3498 8.3498 8.9752 8.9752 9.5942 9.5942 10.4099 10.4099 13.7374 13.7374 14.6185 14.6185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2119 PWs) bands (ev): -4.2356 -4.2356 -1.5735 -1.5735 3.4685 3.4685 4.5411 4.5411 5.4134 5.4134 5.6775 5.6775 6.4253 6.4253 6.7876 6.7876 7.2867 7.2867 7.5736 7.5736 8.2608 8.2608 10.1520 10.1520 10.7686 10.7686 12.8315 12.8315 15.4468 15.4468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1458 ( 2133 PWs) bands (ev): -4.0659 -4.0659 -1.9662 -1.9662 3.6339 3.6339 4.9265 4.9265 5.5419 5.5419 5.8259 5.8259 6.3124 6.3124 6.8211 6.8211 7.2606 7.2606 7.3802 7.3802 7.6799 7.6799 10.4057 10.4057 10.8949 10.8949 13.4309 13.4309 14.1653 14.1653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2916 ( 2133 PWs) bands (ev): -3.6214 -3.6214 -2.6978 -2.6978 3.8986 3.8986 4.8558 4.8558 5.5320 5.5320 6.1213 6.1213 6.3692 6.3692 6.9365 6.9365 7.4883 7.4883 7.5522 7.5522 7.9746 7.9746 9.7397 9.7397 10.1351 10.1351 13.4078 13.4078 13.8484 13.8484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2115 PWs) bands (ev): -3.5066 -3.5066 -1.7805 -1.7805 3.4891 3.4891 4.3979 4.3979 5.2612 5.2612 5.6077 5.6077 6.1515 6.1515 6.4393 6.4393 7.0154 7.0154 7.0856 7.0856 7.3733 7.3733 9.2245 9.2245 10.8071 10.8071 12.2852 12.2852 14.8839 14.8839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1458 ( 2122 PWs) bands (ev): -3.3518 -3.3518 -1.9871 -1.9871 3.2111 3.2111 4.3809 4.3809 5.7015 5.7015 5.7996 5.7996 6.0125 6.0125 6.2249 6.2249 6.9737 6.9737 7.1121 7.1121 7.2116 7.2116 10.1168 10.1168 10.5420 10.5420 12.5722 12.5722 13.4291 13.4291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.2916 ( 2120 PWs) bands (ev): -2.9733 -2.9733 -2.4140 -2.4140 3.0306 3.0306 3.6750 3.6750 5.5484 5.5484 6.1158 6.1158 6.3223 6.3223 6.7655 6.7655 6.9674 6.9674 7.2678 7.2678 7.8988 7.8988 9.4943 9.4943 10.2564 10.2564 13.2045 13.2045 13.5242 13.5242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2122 PWs) bands (ev): -2.9580 -2.9580 -2.1173 -2.1173 3.0993 3.0993 4.9298 4.9298 5.5600 5.5600 5.5979 5.5979 5.7818 5.7818 6.0675 6.0675 6.8216 6.8216 6.9297 6.9297 7.1016 7.1016 8.7976 8.7976 10.8197 10.8197 12.1246 12.1246 14.6327 14.6327 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 0.6657 0.6657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1458 ( 2096 PWs) bands (ev): -2.8551 -2.8551 -2.1537 -2.1537 2.7473 2.7473 4.2005 4.2005 5.4833 5.4833 5.6865 5.6865 6.2429 6.2429 6.5418 6.5418 6.8356 6.8356 6.9494 6.9494 7.3437 7.3437 9.4253 9.4253 10.2590 10.2590 12.2327 12.2327 13.2943 13.2943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2916 ( 2124 PWs) bands (ev): -2.5942 -2.5942 -2.3100 -2.3100 2.4422 2.4422 3.3165 3.3165 5.4617 5.4617 5.9000 5.9000 6.6579 6.6579 6.7709 6.7709 6.8669 6.8669 6.9838 6.9838 8.1995 8.1995 9.3481 9.3481 10.0649 10.0649 12.7475 12.7475 13.5470 13.5470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2127 PWs) bands (ev): -4.3973 -4.3973 -1.5605 -1.5605 3.2947 3.2947 4.8567 4.8567 5.2994 5.2994 5.9190 5.9190 6.3848 6.3848 6.8811 6.8811 7.3767 7.3767 7.4583 7.4583 9.3944 9.3944 9.7495 9.7495 10.6965 10.6965 13.7868 13.7868 14.2107 14.2107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1458 ( 2134 PWs) bands (ev): -4.2287 -4.2287 -1.9829 -1.9829 3.6273 3.6273 5.1171 5.1171 5.4038 5.4038 5.7739 5.7739 6.3939 6.3939 6.9043 6.9043 7.4497 7.4497 7.6428 7.6428 8.6841 8.6841 9.7275 9.7275 10.7626 10.7626 13.6108 13.6108 14.5570 14.5570 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.2916 ( 2127 PWs) bands (ev): -3.7771 -3.7771 -2.7749 -2.7749 4.1683 4.1683 5.1007 5.1007 5.4787 5.4787 6.0937 6.0937 6.3214 6.3214 6.9458 6.9458 7.6272 7.6272 8.1033 8.1033 8.3403 8.3403 9.0916 9.0916 10.2580 10.2580 13.6851 13.6851 14.6578 14.6578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2117 PWs) bands (ev): -3.7770 -3.7770 -1.6485 -1.6485 3.8596 3.8596 4.2576 4.2576 4.9523 4.9523 5.4352 5.4352 6.1199 6.1199 6.7402 6.7402 6.9384 6.9384 7.1790 7.1790 8.3535 8.3535 9.4395 9.4395 10.1635 10.1635 13.0263 13.0263 14.1155 14.1155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1458 ( 2124 PWs) bands (ev): -3.6201 -3.6201 -1.9156 -1.9156 3.5588 3.5588 4.4313 4.4313 5.3314 5.3314 5.6065 5.6065 6.0732 6.0732 6.6577 6.6577 6.9335 6.9335 7.2322 7.2322 7.7344 7.7344 9.5764 9.5764 10.6573 10.6573 13.6528 13.6528 14.1202 14.1202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2916 ( 2124 PWs) bands (ev): -3.2146 -3.2146 -2.4723 -2.4723 3.5068 3.5068 4.0623 4.0623 5.4609 5.4609 5.8334 5.8334 6.2226 6.2226 6.8861 6.8861 7.0381 7.0381 7.3998 7.3998 7.7994 7.7994 9.2448 9.2448 10.6403 10.6403 14.0427 14.0427 14.2944 14.2944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2114 PWs) bands (ev): -3.0484 -3.0484 -1.9852 -1.9852 3.2153 3.2153 4.7492 4.7492 5.1641 5.1641 5.3599 5.3599 5.8569 5.8569 6.3075 6.3075 6.8705 6.8705 6.9769 6.9769 7.5921 7.5921 8.8090 8.8090 9.9897 9.9897 12.6752 12.6752 13.5637 13.5637 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 0.4630 0.4630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1458 ( 2115 PWs) bands (ev): -2.9217 -2.9217 -2.0792 -2.0792 3.0311 3.0311 4.1475 4.1475 5.0970 5.0970 5.6630 5.6630 6.0863 6.0863 6.3862 6.3862 6.8782 6.8782 7.0329 7.0329 7.5146 7.5146 9.2989 9.2989 10.0887 10.0887 13.0412 13.0412 13.9369 13.9369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.2916 ( 2113 PWs) bands (ev): -2.6242 -2.6242 -2.3072 -2.3072 2.7860 2.7860 3.4113 3.4113 5.2855 5.2855 5.5059 5.5059 6.2982 6.2982 6.7468 6.7468 6.8958 6.8958 7.1724 7.1724 7.5932 7.5932 9.5176 9.5176 10.7428 10.7428 13.6142 13.6142 14.2077 14.2077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 2130 PWs) bands (ev): -3.1210 -3.1210 -1.8700 -1.8700 3.4168 3.4168 4.3857 4.3857 4.9100 4.9100 5.1908 5.1908 5.9451 5.9451 6.6506 6.6506 6.8862 6.8862 7.0400 7.0400 8.1178 8.1178 8.7238 8.7238 9.1775 9.1775 12.4299 12.4299 15.1037 15.1037 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 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1458 ( 2118 PWs) bands (ev): -3.0030 -3.0030 -1.9665 -1.9665 3.4333 3.4333 3.7233 3.7233 4.7842 4.7842 5.7077 5.7077 6.0317 6.0317 6.6311 6.6311 6.8887 6.8887 7.0882 7.0882 7.6349 7.6349 8.8382 8.8382 10.0127 10.0127 13.3410 13.3410 15.3051 15.3051 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 0.0916 0.0916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2916 ( 2102 PWs) bands (ev): -2.7008 -2.7008 -2.2419 -2.2419 3.2472 3.2472 3.4529 3.4529 4.6444 4.6444 5.4922 5.4922 6.2505 6.2505 6.6880 6.6880 6.8969 6.8969 7.0834 7.0834 7.3277 7.3277 9.8340 9.8340 10.8350 10.8350 14.6709 14.6709 15.3476 15.3476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2132 PWs) bands (ev): -2.6049 -2.6049 -2.1839 -2.1839 2.9833 2.9833 4.5332 4.5332 4.9054 4.9054 5.5272 5.5272 5.7604 5.7604 6.6367 6.6367 6.8053 6.8053 7.1597 7.1597 7.6386 7.6386 8.4738 8.4738 8.7951 8.7951 12.0895 12.0895 15.0721 15.0721 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 0.7046 0.7046 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1458 ( 2114 PWs) bands (ev): -2.5332 -2.5332 -2.1825 -2.1825 3.0551 3.0551 4.0167 4.0167 4.3063 4.3063 5.8386 5.8386 6.0311 6.0311 6.4081 6.4081 6.8229 6.8229 7.1233 7.1233 7.4834 7.4834 8.9364 8.9364 9.5649 9.5649 13.0587 13.0587 15.2967 15.2967 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.2916 ( 2113 PWs) bands (ev): -2.3692 -2.3692 -2.2240 -2.2240 3.0351 3.0351 3.4792 3.4792 4.1037 4.1037 5.2615 5.2615 6.2941 6.2941 6.4445 6.4445 6.8373 6.8373 7.1082 7.1082 7.2246 7.2246 10.2545 10.2545 10.8073 10.8073 14.6840 14.6840 15.9104 15.9104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1458 ( 2136 PWs) bands (ev): -4.5589 -4.5589 -2.0913 -2.0913 3.5968 3.5968 5.1975 5.1975 5.3527 5.3527 6.4227 6.4227 6.6255 6.6255 7.0419 7.0419 7.6960 7.6960 8.7140 8.7140 9.6811 9.6811 9.7601 9.7601 10.3731 10.3731 13.2552 13.2552 14.1996 14.1996 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2916 ( 2132 PWs) bands (ev): -4.0907 -4.0907 -2.9851 -2.9851 4.7093 4.7093 5.3219 5.3219 5.5188 5.5188 6.3947 6.3947 6.5965 6.5965 7.0526 7.0526 7.6973 7.6973 8.5992 8.5992 8.9569 8.9569 9.7631 9.7631 9.9892 9.9892 13.1726 13.1726 14.5441 14.5441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1458 ( 2133 PWs) bands (ev): -4.0758 -4.0758 -1.9300 -1.9300 3.4739 3.4739 5.1534 5.1534 5.2260 5.2260 5.4158 5.4158 6.5041 6.5041 6.8362 6.8362 7.4799 7.4799 7.8590 7.8590 8.7028 8.7028 9.5722 9.5722 10.0619 10.0619 12.6033 12.6033 14.6631 14.6631 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2916 ( 2133 PWs) bands (ev): -3.6382 -3.6382 -2.6683 -2.6683 3.8730 3.8730 4.6987 4.6987 5.4010 5.4010 6.0359 6.0359 6.4704 6.4704 6.8760 6.8760 7.8042 7.8042 8.0672 8.0672 8.4784 8.4784 9.3564 9.3564 9.4604 9.4604 12.4663 12.4663 14.5518 14.5518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1458 ( 2122 PWs) bands (ev): -3.3833 -3.3833 -1.9079 -1.9079 2.9306 2.9306 4.4101 4.4101 5.3176 5.3176 5.5737 5.5737 6.4298 6.4298 6.7107 6.7107 7.1002 7.1002 7.1537 7.1537 8.0789 8.0789 8.9840 8.9840 10.1398 10.1398 12.2833 12.2833 13.7398 13.7398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2916 ( 2120 PWs) bands (ev): -3.0288 -3.0288 -2.3305 -2.3305 2.8392 2.8392 3.7408 3.7408 5.4259 5.4259 6.0336 6.0336 6.5051 6.5051 6.8050 6.8050 7.0369 7.0369 7.3579 7.3579 8.7685 8.7685 9.1800 9.1800 9.5215 9.5215 12.3470 12.3470 14.0255 14.0255 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 0.9442 0.9442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1458 ( 2124 PWs) bands (ev): -3.6324 -3.6324 -1.8786 -1.8786 3.3535 3.3535 4.5135 4.5135 5.1850 5.1850 5.5066 5.5066 6.2087 6.2087 6.8249 6.8249 7.0911 7.0911 7.3070 7.3070 8.4480 8.4480 8.8261 8.8261 10.2914 10.2914 13.0415 13.0415 14.8472 14.8472 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 0.1971 0.1971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.2916 ( 2124 PWs) bands (ev): -3.2359 -3.2359 -2.4377 -2.4377 3.3980 3.3980 4.0777 4.0777 5.2961 5.2961 6.0659 6.0659 6.1580 6.1580 6.8739 6.8739 7.2704 7.2704 7.3985 7.3985 7.9459 7.9459 9.2428 9.2428 10.2880 10.2880 13.1772 13.1772 14.8867 14.8867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1458 ( 2115 PWs) bands (ev): -2.9514 -2.9514 -2.0255 -2.0255 2.8683 2.8683 4.2213 4.2213 4.9949 4.9949 5.7597 5.7597 5.9781 5.9781 6.6897 6.6897 6.8687 6.8687 6.9752 6.9752 8.0358 8.0358 8.7408 8.7408 9.9309 9.9309 12.8880 12.8880 14.1841 14.1841 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 0.9923 0.9923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.2916 ( 2113 PWs) bands (ev): -2.6779 -2.6779 -2.2376 -2.2376 2.6577 2.6577 3.4920 3.4920 5.1457 5.1457 5.6985 5.6985 6.2873 6.2873 6.8111 6.8111 6.8963 6.8963 7.0557 7.0557 7.7549 7.7549 9.6732 9.6732 10.4029 10.4029 13.1476 13.1476 14.5005 14.5005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8069 ev ! total energy = -157.70438110 Ry Harris-Foulkes estimate = -157.70438110 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -40.37603180 Ry hartree contribution = 40.42183159 Ry xc contribution = -75.01624971 Ry ewald contribution = -82.73375715 Ry smearing contrib. (-TS) = -0.00017404 Ry convergence has been achieved in 11 iterations Writing output data file NiTe2.save init_run : 0.67s CPU 0.74s WALL ( 1 calls) electrons : 18.03s CPU 18.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.43s CPU 0.45s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 14.34s CPU 14.78s WALL ( 11 calls) sum_band : 3.13s CPU 3.18s WALL ( 11 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.01s CPU 0.02s WALL ( 12 calls) newd : 0.53s CPU 0.54s WALL ( 12 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 920 calls) cegterg : 13.52s CPU 13.80s WALL ( 440 calls) Called by sum_band: sum_band:bec : 1.30s CPU 1.32s WALL ( 440 calls) addusdens : 0.23s CPU 0.24s WALL ( 11 calls) Called by *egterg: h_psi : 8.11s CPU 8.36s WALL ( 1580 calls) s_psi : 0.55s CPU 0.53s WALL ( 1580 calls) g_psi : 0.02s CPU 0.02s WALL ( 1100 calls) cdiaghg : 4.24s CPU 4.28s WALL ( 1540 calls) cegterg:over : 0.30s CPU 0.34s WALL ( 1100 calls) cegterg:upda : 0.22s CPU 0.23s WALL ( 1100 calls) cegterg:last : 0.12s CPU 0.11s WALL ( 440 calls) cdiaghg:chol : 0.25s CPU 0.23s WALL ( 1540 calls) cdiaghg:inve : 0.06s CPU 0.08s WALL ( 1540 calls) cdiaghg:para : 0.31s CPU 0.28s WALL ( 3080 calls) Called by h_psi: h_psi:vloc : 6.94s CPU 7.12s WALL ( 1580 calls) h_psi:vnl : 1.16s CPU 1.23s WALL ( 1580 calls) add_vuspsi : 0.70s CPU 0.69s WALL ( 1580 calls) General routines calbec : 0.59s CPU 0.71s WALL ( 2020 calls) fft : 0.04s CPU 0.05s WALL ( 356 calls) ffts : 0.01s CPU 0.01s WALL ( 92 calls) fftw : 7.78s CPU 7.91s WALL ( 170880 calls) interpolate : 0.03s CPU 0.02s WALL ( 92 calls) Parallel routines fft_scatter : 3.92s CPU 4.08s WALL ( 171328 calls) PWSCF : 21.22s CPU 23.03s WALL This run was terminated on: 20:55:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=