Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:42:46 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 26 8 1529 874 140 Max 40 27 10 1534 893 144 Sum 1249 863 259 48959 28315 4529 bravais-lattice index = 14 lattice parameter (alat) = 6.5778 a.u. unit-cell volume = 769.3475 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.577758 celldm(2)= 1.489227 celldm(3)= 1.815215 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.489227 0.000000 ) a(3) = ( 0.000000 0.000000 1.815215 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.671489 -0.000000 ) b(3) = ( 0.000000 0.000000 0.550899 ) PseudoPot. # 1 for Sb read from file: /home/autes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /home/autes/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 Sb 5.00 121.76000 Sb( 1.00) Ni 10.00 58.69340 Ni( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7446133 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9076074 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7446133 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9076074 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7446133 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9076074 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] 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 =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7446133 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9076074 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.1377247), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.2754495), wk = 0.0071429 k( 4) = ( 0.0000000 0.1342979 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.1342979 0.1377247), wk = 0.0285714 k( 6) = ( 0.0000000 0.1342979 -0.2754495), wk = 0.0142857 k( 7) = ( 0.0000000 0.2685958 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.2685958 0.1377247), wk = 0.0285714 k( 9) = ( 0.0000000 0.2685958 -0.2754495), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.1377247), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.2754495), wk = 0.0142857 k( 13) = ( 0.1428571 0.1342979 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.1342979 0.1377247), wk = 0.0571429 k( 15) = ( 0.1428571 0.1342979 -0.2754495), wk = 0.0285714 k( 16) = ( 0.1428571 0.2685958 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.2685958 0.1377247), wk = 0.0571429 k( 18) = ( 0.1428571 0.2685958 -0.2754495), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.1377247), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.2754495), wk = 0.0142857 k( 22) = ( 0.2857143 0.1342979 -0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.1342979 0.1377247), wk = 0.0571429 k( 24) = ( 0.2857143 0.1342979 -0.2754495), wk = 0.0285714 k( 25) = ( 0.2857143 0.2685958 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.2685958 0.1377247), wk = 0.0571429 k( 27) = ( 0.2857143 0.2685958 -0.2754495), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.1377247), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.2754495), wk = 0.0142857 k( 31) = ( 0.4285714 0.1342979 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.1342979 0.1377247), wk = 0.0571429 k( 33) = ( 0.4285714 0.1342979 -0.2754495), wk = 0.0285714 k( 34) = ( 0.4285714 0.2685958 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.2685958 0.1377247), wk = 0.0571429 k( 36) = ( 0.4285714 0.2685958 -0.2754495), wk = 0.0285714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0071429 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0285714 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0142857 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0285714 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0142857 k( 10) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0285714 k( 12) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0142857 k( 13) = ( 0.1428571 0.2000000 0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.2000000 0.2500000), wk = 0.0571429 k( 15) = ( 0.1428571 0.2000000 -0.5000000), wk = 0.0285714 k( 16) = ( 0.1428571 0.4000000 0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.4000000 0.2500000), wk = 0.0571429 k( 18) = ( 0.1428571 0.4000000 -0.5000000), wk = 0.0285714 k( 19) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0285714 k( 21) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0142857 k( 22) = ( 0.2857143 0.2000000 0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.2000000 0.2500000), wk = 0.0571429 k( 24) = ( 0.2857143 0.2000000 -0.5000000), wk = 0.0285714 k( 25) = ( 0.2857143 0.4000000 0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.4000000 0.2500000), wk = 0.0571429 k( 27) = ( 0.2857143 0.4000000 -0.5000000), wk = 0.0285714 k( 28) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0285714 k( 30) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0142857 k( 31) = ( 0.4285714 0.2000000 0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.2000000 0.2500000), wk = 0.0571429 k( 33) = ( 0.4285714 0.2000000 -0.5000000), wk = 0.0285714 k( 34) = ( 0.4285714 0.4000000 0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.4000000 0.2500000), wk = 0.0571429 k( 36) = ( 0.4285714 0.4000000 -0.5000000), wk = 0.0285714 Dense grid: 48959 G-vectors FFT dimensions: ( 36, 50, 60) Smooth grid: 28315 G-vectors FFT dimensions: ( 27, 45, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 220, 48) NL pseudopotentials 0.34 Mb ( 110, 204) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1531) G-vector shells 0.01 Mb ( 775) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 220, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.30 Mb ( 204, 2, 48) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 39.99716, renormalised to 40.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 43.1 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 10.1 secs total energy = -280.11625849 Ry Harris-Foulkes estimate = -281.07094056 Ry estimated scf accuracy < 1.97368725 Ry iteration # 2 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.93E-03, avg # of iterations = 3.2 total cpu time spent up to now is 15.5 secs total energy = -280.11443348 Ry Harris-Foulkes estimate = -281.32666870 Ry estimated scf accuracy < 6.37032222 Ry iteration # 3 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.93E-03, avg # of iterations = 2.4 total cpu time spent up to now is 20.6 secs total energy = -280.75555208 Ry Harris-Foulkes estimate = -280.79670949 Ry estimated scf accuracy < 0.09967321 Ry iteration # 4 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 3.1 total cpu time spent up to now is 26.0 secs total energy = -280.78108448 Ry Harris-Foulkes estimate = -280.79279485 Ry estimated scf accuracy < 0.04857708 Ry iteration # 5 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 2.2 total cpu time spent up to now is 30.6 secs total energy = -280.78849789 Ry Harris-Foulkes estimate = -280.78887335 Ry estimated scf accuracy < 0.00406243 Ry iteration # 6 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 5.1 total cpu time spent up to now is 36.8 secs total energy = -280.78853027 Ry Harris-Foulkes estimate = -280.78925919 Ry estimated scf accuracy < 0.00302251 Ry iteration # 7 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.56E-06, avg # of iterations = 1.7 total cpu time spent up to now is 41.0 secs total energy = -280.78892341 Ry Harris-Foulkes estimate = -280.78892592 Ry estimated scf accuracy < 0.00006681 Ry iteration # 8 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 4.0 total cpu time spent up to now is 48.6 secs total energy = -280.78893484 Ry Harris-Foulkes estimate = -280.78897239 Ry estimated scf accuracy < 0.00014928 Ry iteration # 9 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 2.1 total cpu time spent up to now is 53.5 secs total energy = -280.78895493 Ry Harris-Foulkes estimate = -280.78895662 Ry estimated scf accuracy < 0.00000905 Ry iteration # 10 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-08, avg # of iterations = 1.5 total cpu time spent up to now is 57.7 secs total energy = -280.78895581 Ry Harris-Foulkes estimate = -280.78895572 Ry estimated scf accuracy < 0.00000100 Ry iteration # 11 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.49E-09, avg # of iterations = 3.1 total cpu time spent up to now is 63.5 secs total energy = -280.78895612 Ry Harris-Foulkes estimate = -280.78895607 Ry estimated scf accuracy < 0.00000028 Ry iteration # 12 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.02E-10, avg # of iterations = 1.1 total cpu time spent up to now is 67.6 secs total energy = -280.78895608 Ry Harris-Foulkes estimate = -280.78895613 Ry estimated scf accuracy < 0.00000043 Ry iteration # 13 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.02E-10, avg # of iterations = 2.0 total cpu time spent up to now is 72.6 secs total energy = -280.78895615 Ry Harris-Foulkes estimate = -280.78895614 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.89E-11, avg # of iterations = 3.0 total cpu time spent up to now is 78.6 secs total energy = -280.78895616 Ry Harris-Foulkes estimate = -280.78895617 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.38E-11, avg # of iterations = 2.9 total cpu time spent up to now is 84.5 secs total energy = -280.78895617 Ry Harris-Foulkes estimate = -280.78895617 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.23E-11, avg # of iterations = 1.0 total cpu time spent up to now is 88.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3525 PWs) bands (ev): -2.9020 -2.9020 0.4227 0.4227 0.6065 0.6065 1.8975 1.8975 3.8484 3.8484 5.4692 5.4692 6.3977 6.3977 6.9805 6.9805 7.2350 7.2350 7.3535 7.3535 7.5269 7.5269 7.7585 7.7585 7.8245 7.8245 7.9908 7.9908 8.1538 8.1538 8.1910 8.1910 8.6787 8.6787 9.2611 9.2611 9.6075 9.6075 10.2148 10.2148 12.9983 12.9983 13.4485 13.4485 14.3812 14.3812 14.4203 14.4203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1377 ( 3515 PWs) bands (ev): -2.6684 -2.6684 -0.8733 -0.8733 1.7411 1.7411 1.9901 1.9901 4.1154 4.1154 5.5311 5.5311 5.9437 5.9437 6.7382 6.7382 7.1690 7.1690 7.2588 7.2588 7.3459 7.3459 7.9073 7.9073 7.9194 7.9194 8.1037 8.1037 8.1298 8.1298 8.2567 8.2567 8.7115 8.7115 9.7578 9.7578 10.0069 10.0069 10.7099 10.7099 11.9678 11.9678 12.1006 12.1006 13.6608 13.6608 14.8768 14.8768 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 0.9380 0.9380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2754 ( 3536 PWs) bands (ev): -1.9779 -1.9779 -1.9779 -1.9779 2.1254 2.1254 2.1254 2.1254 4.8309 4.8309 4.8309 4.8309 6.2521 6.2521 6.2521 6.2521 7.3069 7.3069 7.3069 7.3069 7.6173 7.6173 7.6173 7.6173 8.0597 8.0597 8.0597 8.0597 8.1537 8.1537 8.1537 8.1537 8.9620 8.9620 8.9620 8.9620 10.8801 10.8801 10.8801 10.8801 12.0709 12.0709 12.0709 12.0709 13.2565 13.2565 13.2565 13.2565 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1343-0.0000 ( 3522 PWs) bands (ev): -2.6729 -2.6729 0.4811 0.4811 0.7237 0.7237 0.7474 0.7474 4.8089 4.8089 5.3102 5.3102 5.4179 5.4179 7.1045 7.1045 7.2229 7.2229 7.3201 7.3201 7.6199 7.6199 7.7592 7.7592 8.0153 8.0153 8.0625 8.0625 8.1129 8.1129 8.1702 8.1702 8.7512 8.7512 9.9691 9.9691 10.3611 10.3611 11.0785 11.0785 13.0628 13.0628 13.5659 13.5659 14.1321 14.1321 14.3951 14.3951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1343 0.1377 ( 3531 PWs) bands (ev): -2.4407 -2.4407 -0.6695 -0.6695 0.8189 0.8189 1.5266 1.5266 4.6633 4.6633 5.3800 5.3800 6.1562 6.1562 7.1204 7.1204 7.2280 7.2280 7.3054 7.3054 7.4829 7.4829 7.8225 7.8225 7.9654 7.9654 8.0740 8.0740 8.1718 8.1718 8.3277 8.3277 8.7592 8.7592 9.5467 9.5467 10.3030 10.3030 11.4551 11.4551 12.2261 12.2261 12.6733 12.6733 13.0505 13.0505 14.4057 14.4057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1343-0.2754 ( 3546 PWs) bands (ev): -1.7557 -1.7557 -1.7557 -1.7557 1.2753 1.2753 1.2753 1.2753 5.2511 5.2511 5.2511 5.2511 6.8200 6.8200 6.8200 6.8200 7.2622 7.2622 7.2622 7.2622 7.6556 7.6556 7.6556 7.6556 8.0912 8.0912 8.0912 8.0912 8.2047 8.2047 8.2047 8.2047 8.9983 8.9983 8.9983 8.9983 11.0502 11.0502 11.0502 11.0502 11.3431 11.3431 11.3431 11.3431 14.0998 14.0998 14.0998 14.0998 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 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 0.2686-0.0000 ( 3556 PWs) bands (ev): -1.9889 -1.9889 -0.8670 -0.8670 0.8952 0.8952 0.9458 0.9458 4.0798 4.0798 4.2064 4.2064 7.1699 7.1699 7.2164 7.2164 7.2530 7.2530 7.3022 7.3022 7.5112 7.5112 7.7286 7.7286 8.0718 8.0718 8.0844 8.0844 8.1222 8.1222 8.1559 8.1559 9.4382 9.4382 10.9511 10.9511 11.1334 11.1334 12.3218 12.3218 12.8937 12.8937 13.3101 13.3101 13.6802 13.6802 14.0778 14.0778 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 0.0000 0.0000 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 0.2686 0.1377 ( 3549 PWs) bands (ev): -1.7619 -1.7619 -0.6560 -0.6560 -0.0698 -0.0698 0.7771 0.7771 4.5809 4.5809 5.2249 5.2249 6.9883 6.9883 7.1978 7.1978 7.2286 7.2286 7.5225 7.5225 7.5656 7.5656 7.7242 7.7242 8.0361 8.0361 8.0997 8.0997 8.1592 8.1592 8.1882 8.1882 9.4912 9.4912 10.5979 10.5979 11.1815 11.1815 11.8584 11.8584 12.0906 12.0906 12.3091 12.3091 13.3621 13.3621 13.6057 13.6057 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 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 0.2686-0.2754 ( 3542 PWs) bands (ev): -1.0988 -1.0988 -1.0988 -1.0988 -0.0371 -0.0371 -0.0371 -0.0371 5.6771 5.6771 5.6771 5.6771 7.1918 7.1918 7.1918 7.1918 7.3558 7.3558 7.3558 7.3558 7.7056 7.7056 7.7056 7.7056 7.9267 7.9267 7.9267 7.9267 8.1714 8.1714 8.1714 8.1714 10.0795 10.0795 10.0795 10.0795 10.7135 10.7135 10.7135 10.7135 11.7410 11.7410 11.7410 11.7410 13.5065 13.5065 13.5065 13.5065 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 0.9210 0.9210 0.9210 0.9210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 3543 PWs) bands (ev): -2.6538 -2.6538 0.5854 0.5854 0.8068 0.8068 2.0325 2.0325 4.0996 4.0996 5.5682 5.5682 6.5221 6.5221 6.5850 6.5850 7.0510 7.0510 7.1171 7.1171 7.5762 7.5762 7.8564 7.8564 7.9749 7.9749 8.0532 8.0532 8.1205 8.1205 8.2170 8.2170 8.4437 8.4437 8.9900 8.9900 9.0411 9.0411 10.4781 10.4781 11.4925 11.4925 12.2090 12.2090 13.4304 13.4304 13.8340 13.8340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1377 ( 3519 PWs) bands (ev): -2.4220 -2.4220 -0.6512 -0.6512 1.8493 1.8493 2.1139 2.1139 4.3660 4.3660 5.7181 5.7181 6.1413 6.1413 6.7407 6.7407 6.8039 6.8039 7.1316 7.1316 7.2078 7.2078 7.8332 7.8332 7.9151 7.9151 7.9588 7.9588 8.0231 8.0231 8.2447 8.2447 8.6456 8.6456 9.1464 9.1464 9.8044 9.8044 10.6139 10.6139 11.1160 11.1160 12.0112 12.0112 13.3287 13.3287 13.5428 13.5428 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.2754 ( 3528 PWs) bands (ev): -1.7383 -1.7383 -1.7379 -1.7379 2.2181 2.2181 2.2217 2.2217 5.0616 5.0616 5.0632 5.0632 6.3385 6.3385 6.3541 6.3541 7.1123 7.1123 7.1609 7.1609 7.5716 7.5716 7.5793 7.5793 7.8258 7.8258 7.8965 7.8965 8.0358 8.0358 8.1014 8.1014 8.9773 8.9773 8.9798 8.9798 9.6439 9.6439 9.7147 9.7147 12.6021 12.6021 12.6601 12.6601 13.2009 13.2009 13.3059 13.3059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1343-0.0000 ( 3541 PWs) bands (ev): -2.4267 -2.4267 0.6233 0.6233 0.9160 0.9160 0.9660 0.9660 4.9950 4.9950 5.4296 5.4296 5.5199 5.5199 6.9551 6.9551 7.1149 7.1149 7.1905 7.1905 7.4712 7.4712 7.8010 7.8010 7.9142 7.9142 8.0021 8.0021 8.1201 8.1201 8.1331 8.1331 8.5632 8.5632 9.2721 9.2721 10.0832 10.0832 11.3683 11.3683 11.5539 11.5539 12.3750 12.3750 12.7171 12.7171 13.7230 13.7230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1343 0.1377 ( 3526 PWs) bands (ev): -2.1964 -2.1964 -0.4528 -0.4528 1.0062 1.0062 1.6603 1.6603 4.8853 4.8853 5.4841 5.4841 6.1661 6.1661 6.9259 6.9259 7.1235 7.1235 7.2117 7.2117 7.4374 7.4374 7.7836 7.7836 7.8618 7.8618 7.9563 7.9563 8.0903 8.0903 8.5086 8.5086 8.6514 8.6514 9.2221 9.2221 9.7083 9.7083 10.7612 10.7612 11.5198 11.5198 12.3583 12.3583 12.8916 12.8916 13.2541 13.2541 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 0.2594 0.2594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1343-0.2754 ( 3542 PWs) bands (ev): -1.5191 -1.5191 -1.5186 -1.5186 1.4365 1.4365 1.4376 1.4376 5.3510 5.3510 5.3527 5.3527 6.8133 6.8133 6.8505 6.8505 7.0422 7.0422 7.1171 7.1171 7.6600 7.6600 7.6957 7.6957 7.9342 7.9342 7.9550 7.9550 8.2059 8.2059 8.2392 8.2392 8.9160 8.9160 8.9271 8.9271 9.9315 9.9315 9.9875 9.9875 11.5135 11.5135 11.5372 11.5372 12.8814 12.8814 12.9145 12.9145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2686-0.0000 ( 3534 PWs) bands (ev): -1.7497 -1.7497 -0.6446 -0.6446 1.0537 1.0537 1.1145 1.1145 4.3174 4.3174 4.4189 4.4189 6.8078 6.8078 7.0509 7.0509 7.3133 7.3133 7.3731 7.3731 7.5393 7.5393 7.7492 7.7492 7.8344 7.8344 7.9928 7.9928 8.0715 8.0715 8.1148 8.1148 9.0078 9.0078 10.1503 10.1503 10.2437 10.2437 11.5239 11.5239 12.2355 12.2355 12.4215 12.4215 13.4274 13.4274 13.6436 13.6436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2686 0.1377 ( 3529 PWs) bands (ev): -1.5253 -1.5253 -0.4412 -0.4412 0.1432 0.1432 0.9531 0.9531 4.7573 4.7573 5.3360 5.3360 6.6447 6.6447 6.9472 6.9472 7.3431 7.3431 7.4858 7.4858 7.6382 7.6382 7.7332 7.7332 7.9309 7.9309 8.0440 8.0440 8.1083 8.1083 8.2847 8.2847 9.0955 9.0955 9.9764 9.9764 10.2793 10.2793 10.8660 10.8660 11.5176 11.5176 12.3597 12.3597 12.6114 12.6114 12.7607 12.7607 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2686-0.2754 ( 3540 PWs) bands (ev): -0.8734 -0.8734 -0.8729 -0.8729 0.1742 0.1742 0.1745 0.1745 5.7443 5.7443 5.7469 5.7469 6.6224 6.6224 6.6278 6.6278 7.5518 7.5518 7.6046 7.6046 7.6889 7.6889 7.7578 7.7578 7.9606 7.9606 7.9716 7.9716 8.3411 8.3411 8.3585 8.3585 9.5424 9.5424 9.5716 9.5716 10.3729 10.3729 10.3810 10.3810 10.9712 10.9712 11.0392 11.0392 12.2517 12.2517 12.2679 12.2679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 3536 PWs) bands (ev): -1.9254 -1.9254 0.8676 0.8676 1.3683 1.3683 2.3549 2.3549 4.6898 4.6898 5.1872 5.1872 6.1819 6.1819 6.4096 6.4096 6.7885 6.7885 6.7930 6.7930 7.3217 7.3217 7.7179 7.7179 7.9285 7.9285 8.0200 8.0200 8.1261 8.1261 8.2990 8.2990 8.3694 8.3694 8.8034 8.8034 8.8991 8.8991 9.8636 9.8636 10.7350 10.7350 10.9820 10.9820 11.2607 11.2607 13.1078 13.1078 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 0.7048 0.7048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1377 ( 3534 PWs) bands (ev): -1.7013 -1.7013 -0.0489 -0.0489 1.9775 1.9775 2.3785 2.3785 5.0039 5.0039 5.4957 5.4957 6.2170 6.2170 6.2779 6.2779 6.6522 6.6522 6.7410 6.7410 6.9279 6.9279 7.4740 7.4740 7.8390 7.8390 7.8763 7.8763 8.1179 8.1179 8.2442 8.2442 8.6525 8.6525 8.8505 8.8505 9.4005 9.4005 9.5014 9.5014 11.3004 11.3004 11.5995 11.5995 11.7000 11.7000 11.8976 11.8976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.2754 ( 3550 PWs) bands (ev): -1.0482 -1.0482 -1.0475 -1.0475 2.3244 2.3244 2.3362 2.3362 5.4275 5.4275 5.5839 5.5839 5.8504 5.8504 5.9879 5.9879 6.8934 6.8934 6.9331 6.9331 7.2858 7.2858 7.2879 7.2879 7.8213 7.8213 7.8324 7.8324 8.0202 8.0202 8.0435 8.0435 8.8853 8.8853 8.9400 8.9400 9.0746 9.0746 9.0780 9.0780 11.3489 11.3489 11.4473 11.4473 12.6185 12.6185 12.6591 12.6591 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1343-0.0000 ( 3552 PWs) bands (ev): -1.7062 -1.7062 0.8883 0.8883 1.4419 1.4419 1.5380 1.5380 5.1380 5.1380 5.5666 5.5666 5.6657 5.6657 5.9315 5.9315 6.8962 6.8962 7.2304 7.2304 7.3523 7.3523 7.6157 7.6157 7.7255 7.7255 7.9677 7.9677 8.0757 8.0757 8.1667 8.1667 8.3859 8.3859 8.9024 8.9024 9.1584 9.1584 9.5301 9.5301 10.6084 10.6084 11.8360 11.8360 12.1974 12.1974 12.7114 12.7114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1343 0.1377 ( 3530 PWs) bands (ev): -1.4844 -1.4844 0.1255 0.1255 1.4838 1.4838 1.9235 1.9235 5.1238 5.1238 5.5221 5.5221 5.8096 5.8096 6.3282 6.3282 6.7194 6.7194 7.1273 7.1273 7.2746 7.2746 7.4855 7.4855 7.8177 7.8177 7.8815 7.8815 8.0286 8.0286 8.3757 8.3757 8.6714 8.6714 9.0557 9.0557 9.2294 9.2294 9.5088 9.5088 11.0044 11.0044 11.1303 11.1303 11.5304 11.5304 13.3369 13.3369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1343-0.2754 ( 3542 PWs) bands (ev): -0.8409 -0.8409 -0.8402 -0.8402 1.8008 1.8008 1.8059 1.8059 5.1451 5.1451 5.1719 5.1719 6.3602 6.3602 6.3955 6.3955 6.9713 6.9713 7.0586 7.0586 7.4375 7.4375 7.4444 7.4444 7.7873 7.7873 7.8072 7.8072 8.2000 8.2000 8.2031 8.2031 8.8822 8.8822 8.9720 8.9720 9.2486 9.2486 9.2959 9.2959 10.8691 10.8691 10.9555 10.9555 12.2664 12.2664 12.2902 12.2902 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2686-0.0000 ( 3536 PWs) bands (ev): -1.0577 -1.0577 -0.0276 -0.0276 1.3993 1.3993 1.5321 1.5321 4.8956 4.8956 5.0133 5.0133 5.9865 5.9865 6.4334 6.4334 6.7910 6.7910 7.0062 7.0062 7.3084 7.3084 7.4092 7.4092 7.7652 7.7652 7.8278 7.8278 7.9936 7.9936 8.0687 8.0687 8.5361 8.5361 8.8323 8.8323 9.7434 9.7434 10.1973 10.1973 10.6159 10.6159 11.2822 11.2822 12.4250 12.4250 13.9437 13.9437 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2686 0.1377 ( 3542 PWs) bands (ev): -0.8450 -0.8450 0.1362 0.1362 0.7374 0.7374 1.3855 1.3855 4.9488 4.9488 5.3854 5.3854 6.0488 6.0488 6.4660 6.4660 6.6573 6.6573 7.0754 7.0754 7.5585 7.5585 7.6637 7.6637 7.8035 7.8035 7.8679 7.8679 8.0755 8.0755 8.3347 8.3347 8.5640 8.5640 8.8443 8.8443 9.2598 9.2598 9.6947 9.6947 11.1110 11.1110 11.5672 11.5672 12.6212 12.6212 13.1154 13.1154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2686-0.2754 ( 3532 PWs) bands (ev): -0.2449 -0.2449 -0.2443 -0.2443 0.7610 0.7610 0.7614 0.7614 5.3970 5.3970 5.4013 5.4013 5.9692 5.9692 5.9737 5.9737 7.1439 7.1439 7.1698 7.1698 7.7008 7.7008 7.7387 7.7387 7.8452 7.8452 7.8833 7.8833 8.5077 8.5077 8.5330 8.5330 8.8915 8.8915 8.9476 8.9476 9.1979 9.1979 9.1995 9.1995 11.2260 11.2260 11.2513 11.2513 12.1396 12.1396 12.1548 12.1548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 3540 PWs) bands (ev): -0.7933 -0.7933 0.4308 0.4308 2.1055 2.1055 2.5286 2.5286 4.6046 4.6046 5.7576 5.7576 5.9684 5.9684 6.0104 6.0104 6.2996 6.2996 6.7829 6.7829 6.9276 6.9276 7.5263 7.5263 7.5882 7.5882 7.8312 7.8312 8.2938 8.2938 8.3272 8.3272 8.3571 8.3571 8.6325 8.6325 8.7288 8.7288 8.7904 8.7904 11.0172 11.0172 11.1956 11.1956 11.5301 11.5301 11.9883 11.9883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1377 ( 3548 PWs) bands (ev): -0.6014 -0.6014 0.3540 0.3540 1.8317 1.8317 2.3330 2.3330 4.6923 4.6923 5.0786 5.0786 6.1567 6.1567 6.6077 6.6077 6.8341 6.8341 7.0578 7.0578 7.1333 7.1333 7.3639 7.3639 7.7487 7.7487 7.8303 7.8303 8.0112 8.0112 8.2672 8.2672 8.4472 8.4472 8.5987 8.5987 8.6314 8.6314 8.7140 8.7140 10.4179 10.4179 10.8529 10.8529 11.5297 11.5297 12.1536 12.1536 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.2754 ( 3528 PWs) bands (ev): -0.0993 -0.0993 -0.0989 -0.0989 1.8988 1.8988 1.9162 1.9162 4.7199 4.7199 4.8045 4.8045 6.5990 6.5990 6.7112 6.7112 7.0123 7.0123 7.0890 7.0890 7.5555 7.5555 7.5665 7.5665 7.7212 7.7212 7.7338 7.7338 7.8933 7.8933 7.9461 7.9461 8.5035 8.5035 8.5280 8.5280 8.9862 8.9862 8.9892 8.9892 10.0609 10.0609 10.1235 10.1235 11.6800 11.6800 11.7527 11.7527 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 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1343-0.0000 ( 3539 PWs) bands (ev): -0.5978 -0.5978 0.5504 0.5504 2.0478 2.0478 2.1058 2.1058 4.7867 4.7867 5.4494 5.4494 5.5143 5.5143 5.9168 5.9168 6.5044 6.5044 6.9147 6.9147 7.0073 7.0073 7.3754 7.3754 7.8098 7.8098 7.9379 7.9379 8.0789 8.0789 8.1637 8.1637 8.3467 8.3467 8.4402 8.4402 8.7440 8.7440 9.0410 9.0410 10.4149 10.4149 11.0617 11.0617 11.7070 11.7070 11.7831 11.7831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1343 0.1377 ( 3543 PWs) bands (ev): -0.4107 -0.4107 0.4881 0.4881 1.8235 1.8235 2.0522 2.0522 4.4586 4.4586 4.7634 4.7634 6.0811 6.0811 6.2423 6.2423 6.6273 6.6273 7.0283 7.0283 7.3188 7.3188 7.5264 7.5264 7.6854 7.6854 7.7921 7.7921 7.9974 7.9974 8.2557 8.2557 8.4157 8.4157 8.5923 8.5923 8.7598 8.7598 8.9829 8.9829 10.5926 10.5926 11.2101 11.2101 11.5639 11.5639 12.6878 12.6878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1343-0.2754 ( 3534 PWs) bands (ev): 0.0724 0.0724 0.0726 0.0726 1.8313 1.8313 1.8457 1.8457 4.3457 4.3457 4.3880 4.3880 6.1557 6.1557 6.1706 6.1706 7.0928 7.0928 7.1502 7.1502 7.3464 7.3464 7.4537 7.4537 7.8578 7.8578 7.8891 7.8891 8.0951 8.0951 8.1119 8.1119 8.5107 8.5107 8.5112 8.5112 9.1613 9.1613 9.2134 9.2134 10.6111 10.6111 10.6310 10.6310 12.4812 12.4812 12.5647 12.5647 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2686-0.0000 ( 3550 PWs) bands (ev): -0.0447 -0.0447 0.6031 0.6031 1.5078 1.5078 1.7735 1.7735 5.0428 5.0428 5.1266 5.1266 5.7445 5.7445 5.9280 5.9280 6.0875 6.0875 6.7556 6.7556 7.0836 7.0836 7.1607 7.1607 7.4737 7.4737 7.7962 7.7962 8.0017 8.0017 8.0311 8.0311 8.4053 8.4053 8.5151 8.5151 8.6756 8.6756 9.0978 9.0978 10.1711 10.1711 10.4144 10.4144 12.6551 12.6551 13.6783 13.6783 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 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2686 0.1377 ( 3543 PWs) bands (ev): 0.1225 0.1225 0.6657 0.6657 1.4491 1.4491 1.6604 1.6604 4.4036 4.4036 4.8965 4.8965 5.1003 5.1003 5.5953 5.5953 6.8546 6.8546 7.1505 7.1505 7.2977 7.2977 7.4389 7.4389 7.5768 7.5768 7.8803 7.8803 8.0411 8.0411 8.0894 8.0894 8.4288 8.4288 8.4929 8.4929 9.0505 9.0505 9.2199 9.2199 10.7542 10.7542 11.1783 11.1783 12.5664 12.5664 13.3610 13.3610 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 0.3692 0.3692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2686-0.2754 ( 3526 PWs) bands (ev): 0.5123 0.5123 0.5130 0.5130 1.4542 1.4542 1.4594 1.4594 4.3073 4.3073 4.3143 4.3143 5.0940 5.0940 5.1067 5.1067 7.1233 7.1233 7.1329 7.1329 7.4614 7.4614 7.4869 7.4869 7.9249 7.9249 7.9478 7.9478 8.1629 8.1629 8.1670 8.1670 8.4644 8.4644 8.4656 8.4656 9.7689 9.7689 9.8173 9.8173 11.7054 11.7054 11.7407 11.7407 12.4683 12.4683 12.4982 12.4982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7469 ev ! total energy = -280.78895617 Ry Harris-Foulkes estimate = -280.78895617 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -67.50100947 Ry hartree contribution = 73.97080836 Ry xc contribution = -133.21644084 Ry ewald contribution = -154.04213303 Ry smearing contrib. (-TS) = -0.00018119 Ry convergence has been achieved in 16 iterations Writing output data file NiSb2.save init_run : 2.70s CPU 2.98s WALL ( 1 calls) electrons : 82.82s CPU 83.89s WALL ( 1 calls) Called by init_run: wfcinit : 2.03s CPU 2.14s WALL ( 1 calls) potinit : 0.05s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 68.43s CPU 69.17s WALL ( 16 calls) sum_band : 11.38s CPU 11.52s WALL ( 16 calls) v_of_rho : 0.07s CPU 0.10s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.07s CPU 0.08s WALL ( 17 calls) newd : 2.96s CPU 2.97s WALL ( 17 calls) mix_rho : 0.06s CPU 0.08s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.19s WALL ( 1188 calls) cegterg : 64.18s CPU 64.85s WALL ( 576 calls) Called by sum_band: sum_band:bec : 1.20s CPU 1.50s WALL ( 576 calls) addusdens : 0.88s CPU 0.88s WALL ( 16 calls) Called by *egterg: h_psi : 45.21s CPU 46.47s WALL ( 2099 calls) s_psi : 5.68s CPU 5.74s WALL ( 2099 calls) g_psi : 0.05s CPU 0.07s WALL ( 1487 calls) cdiaghg : 9.48s CPU 9.05s WALL ( 2063 calls) cegterg:over : 2.24s CPU 1.97s WALL ( 1487 calls) cegterg:upda : 0.30s CPU 0.74s WALL ( 1487 calls) cegterg:last : 0.14s CPU 0.37s WALL ( 576 calls) Called by h_psi: h_psi:vloc : 38.94s CPU 39.60s WALL ( 2099 calls) h_psi:vnl : 6.26s CPU 6.81s WALL ( 2099 calls) add_vuspsi : 3.29s CPU 3.95s WALL ( 2099 calls) General routines calbec : 4.18s CPU 3.81s WALL ( 2675 calls) fft : 0.17s CPU 0.22s WALL ( 511 calls) ffts : 0.03s CPU 0.04s WALL ( 132 calls) fftw : 46.07s CPU 45.78s WALL ( 342848 calls) interpolate : 0.08s CPU 0.09s WALL ( 132 calls) Parallel routines fft_scatter : 42.27s CPU 32.28s WALL ( 343491 calls) PWSCF : 1m28.94s CPU 1m32.13s WALL This run was terminated on: 16:44:19 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=