Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55: 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 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: 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 34 23 7 1356 778 123 Max 35 24 8 1363 796 129 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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 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: /users/gautes/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: /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 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 and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 0.15 Mb ( 208, 48) NL pseudopotentials 0.32 Mb ( 104, 204) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1363) G-vector shells 0.01 Mb ( 699) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.61 Mb ( 208, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) 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 3.6 secs per-process dynamical memory: 31.3 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 7.0 secs total energy = -279.36757060 Ry Harris-Foulkes estimate = -281.07082809 Ry estimated scf accuracy < 1.97390171 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-03, avg # of iterations = 5.3 total cpu time spent up to now is 12.8 secs total energy = -274.49944698 Ry Harris-Foulkes estimate = -287.51185150 Ry estimated scf accuracy < 72.79017081 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-03, avg # of iterations = 3.5 total cpu time spent up to now is 17.9 secs total energy = -280.75172180 Ry Harris-Foulkes estimate = -280.82048702 Ry estimated scf accuracy < 0.25455766 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-04, avg # of iterations = 1.9 total cpu time spent up to now is 20.8 secs total energy = -280.78609784 Ry Harris-Foulkes estimate = -280.78657110 Ry estimated scf accuracy < 0.00116072 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.90E-06, avg # of iterations = 5.0 total cpu time spent up to now is 26.5 secs total energy = -280.78895686 Ry Harris-Foulkes estimate = -280.78896184 Ry estimated scf accuracy < 0.00006908 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-07, avg # of iterations = 2.3 total cpu time spent up to now is 29.8 secs total energy = -280.78893875 Ry Harris-Foulkes estimate = -280.78897284 Ry estimated scf accuracy < 0.00013174 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-07, avg # of iterations = 2.7 total cpu time spent up to now is 33.0 secs total energy = -280.78895493 Ry Harris-Foulkes estimate = -280.78895524 Ry estimated scf accuracy < 0.00000232 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-09, avg # of iterations = 3.3 total cpu time spent up to now is 37.5 secs total energy = -280.78895601 Ry Harris-Foulkes estimate = -280.78895607 Ry estimated scf accuracy < 0.00000026 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-10, avg # of iterations = 2.1 total cpu time spent up to now is 41.0 secs total energy = -280.78895608 Ry Harris-Foulkes estimate = -280.78895607 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-10, avg # of iterations = 2.2 total cpu time spent up to now is 44.7 secs total energy = -280.78895615 Ry Harris-Foulkes estimate = -280.78895615 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-11, avg # of iterations = 2.0 total cpu time spent up to now is 48.4 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 5.4693 5.4693 6.3978 6.3978 6.9805 6.9805 7.2351 7.2351 7.3536 7.3536 7.5270 7.5270 7.7586 7.7586 7.8245 7.8245 7.9910 7.9910 8.1540 8.1540 8.1911 8.1911 8.6788 8.6788 9.2611 9.2611 9.6075 9.6075 10.2149 10.2149 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 -0.8734 -0.8734 1.7411 1.7411 1.9901 1.9901 4.1154 4.1154 5.5311 5.5311 5.9437 5.9437 6.7383 6.7383 7.1690 7.1690 7.2590 7.2590 7.3460 7.3460 7.9075 7.9075 7.9195 7.9195 8.1038 8.1038 8.1299 8.1299 8.2568 8.2568 8.7116 8.7116 9.7578 9.7578 10.0069 10.0069 10.7100 10.7100 11.9678 11.9678 12.1006 12.1006 13.6608 13.6608 14.8769 14.8769 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 0.9379 0.9379 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 4.8310 4.8310 4.8310 4.8310 6.2522 6.2522 6.2522 6.2522 7.3070 7.3070 7.3070 7.3070 7.6174 7.6174 7.6174 7.6174 8.0598 8.0598 8.0598 8.0598 8.1538 8.1538 8.1538 8.1538 8.9621 8.9621 8.9621 8.9621 10.8802 10.8802 10.8802 10.8802 12.0709 12.0709 12.0709 12.0709 13.2564 13.2564 13.2564 13.2564 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 7.1046 7.1046 7.2230 7.2230 7.3203 7.3203 7.6200 7.6200 7.7594 7.7594 8.0154 8.0154 8.0626 8.0626 8.1130 8.1130 8.1703 8.1703 8.7513 8.7513 9.9691 9.9691 10.3610 10.3610 11.0785 11.0785 13.0628 13.0628 13.5660 13.5660 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 5.3801 5.3801 6.1563 6.1563 7.1205 7.1205 7.2281 7.2281 7.3055 7.3055 7.4830 7.4830 7.8226 7.8226 7.9656 7.9656 8.0741 8.0741 8.1719 8.1719 8.3278 8.3278 8.7593 8.7593 9.5468 9.5468 10.3030 10.3030 11.4552 11.4552 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 6.8201 6.8201 6.8201 6.8201 7.2623 7.2623 7.2623 7.2623 7.6557 7.6557 7.6557 7.6557 8.0914 8.0914 8.0914 8.0914 8.2048 8.2048 8.2048 8.2048 8.9984 8.9984 8.9984 8.9984 11.0503 11.0503 11.0503 11.0503 11.3432 11.3432 11.3432 11.3432 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 4.0799 4.0799 4.2064 4.2064 7.1699 7.1699 7.2165 7.2165 7.2531 7.2531 7.3023 7.3023 7.5113 7.5113 7.7287 7.7287 8.0719 8.0719 8.0845 8.0845 8.1224 8.1224 8.1560 8.1560 9.4383 9.4383 10.9511 10.9511 11.1334 11.1334 12.3218 12.3218 12.8937 12.8937 13.3100 13.3100 13.6803 13.6803 14.0778 14.0779 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 7.1979 7.1979 7.2287 7.2287 7.5226 7.5226 7.5657 7.5657 7.7243 7.7243 8.0362 8.0362 8.0998 8.0998 8.1594 8.1594 8.1883 8.1883 9.4912 9.4912 10.5979 10.5979 11.1816 11.1816 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 -0.0372 -0.0372 -0.0372 -0.0372 5.6772 5.6772 5.6772 5.6772 7.1919 7.1919 7.1919 7.1919 7.3558 7.3558 7.3558 7.3558 7.7057 7.7057 7.7057 7.7057 7.9268 7.9268 7.9268 7.9268 8.1715 8.1715 8.1715 8.1715 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): -2.6539 -2.6539 0.5854 0.5854 0.8068 0.8068 2.0325 2.0325 4.0996 4.0996 5.5682 5.5682 6.5222 6.5222 6.5851 6.5851 7.0511 7.0511 7.1172 7.1172 7.5763 7.5763 7.8565 7.8565 7.9751 7.9751 8.0533 8.0533 8.1206 8.1206 8.2171 8.2171 8.4438 8.4438 8.9900 8.9900 9.0412 9.0412 10.4782 10.4782 11.4925 11.4925 12.2091 12.2091 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 5.7182 5.7182 6.1413 6.1413 6.7408 6.7408 6.8040 6.8040 7.1317 7.1317 7.2079 7.2079 7.8333 7.8333 7.9152 7.9152 7.9589 7.9589 8.0233 8.0233 8.2448 8.2448 8.6457 8.6457 9.1464 9.1464 9.8044 9.8044 10.6139 10.6139 11.1161 11.1161 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 7.1124 7.1124 7.1610 7.1610 7.5717 7.5717 7.5794 7.5794 7.8260 7.8260 7.8967 7.8967 8.0359 8.0359 8.1015 8.1015 8.9774 8.9774 8.9799 8.9799 9.6439 9.6439 9.7148 9.7148 12.6022 12.6022 12.6602 12.6602 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 4.9951 4.9951 5.4296 5.4296 5.5199 5.5199 6.9552 6.9552 7.1150 7.1150 7.1906 7.1906 7.4713 7.4713 7.8011 7.8011 7.9143 7.9143 8.0022 8.0022 8.1202 8.1202 8.1332 8.1332 8.5633 8.5633 9.2721 9.2721 10.0832 10.0832 11.3683 11.3683 11.5540 11.5540 12.3750 12.3750 12.7172 12.7172 13.7231 13.7231 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 1.6604 1.6604 4.8853 4.8853 5.4842 5.4842 6.1661 6.1661 6.9260 6.9260 7.1236 7.1236 7.2117 7.2117 7.4374 7.4374 7.7837 7.7837 7.8619 7.8619 7.9564 7.9564 8.0905 8.0905 8.5086 8.5086 8.6515 8.6515 9.2222 9.2222 9.7084 9.7084 10.7612 10.7612 11.5199 11.5199 12.3583 12.3583 12.8916 12.8916 13.2542 13.2542 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 0.2595 0.2595 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 5.3511 5.3511 5.3528 5.3528 6.8134 6.8134 6.8506 6.8506 7.0423 7.0423 7.1171 7.1171 7.6601 7.6601 7.6958 7.6958 7.9343 7.9343 7.9551 7.9551 8.2060 8.2060 8.2392 8.2392 8.9161 8.9161 8.9272 8.9272 9.9315 9.9315 9.9875 9.9875 11.5135 11.5135 11.5372 11.5372 12.8815 12.8815 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 6.8079 6.8079 7.0510 7.0510 7.3134 7.3134 7.3732 7.3732 7.5394 7.5394 7.7493 7.7493 7.8345 7.8345 7.9930 7.9930 8.0717 8.0717 8.1149 8.1149 9.0079 9.0079 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 6.6448 6.6448 6.9473 6.9473 7.3432 7.3432 7.4859 7.4859 7.6383 7.6383 7.7333 7.7333 7.9311 7.9311 8.0441 8.0441 8.1084 8.1084 8.2848 8.2848 9.0955 9.0955 9.9764 9.9764 10.2793 10.2793 10.8660 10.8660 11.5177 11.5177 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 5.7444 5.7444 5.7469 5.7469 6.6225 6.6225 6.6279 6.6279 7.5519 7.5519 7.6047 7.6047 7.6890 7.6890 7.7580 7.7580 7.9607 7.9607 7.9717 7.9717 8.3412 8.3412 8.3586 8.3586 9.5425 9.5425 9.5717 9.5717 10.3729 10.3729 10.3810 10.3810 10.9712 10.9712 11.0392 11.0392 12.2517 12.2517 12.2680 12.2680 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 6.1820 6.1820 6.4096 6.4096 6.7886 6.7886 6.7931 6.7931 7.3218 7.3218 7.7180 7.7180 7.9286 7.9286 8.0202 8.0202 8.1261 8.1261 8.2991 8.2991 8.3695 8.3695 8.8035 8.8035 8.8992 8.8992 9.8637 9.8637 10.7351 10.7351 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 0.7047 0.7047 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 6.2171 6.2171 6.2779 6.2779 6.6522 6.6522 6.7410 6.7410 6.9281 6.9281 7.4741 7.4741 7.8391 7.8391 7.8764 7.8764 8.1180 8.1180 8.2443 8.2443 8.6525 8.6525 8.8506 8.8506 9.4006 9.4006 9.5014 9.5014 11.3005 11.3005 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 5.8505 5.8505 5.9879 5.9879 6.8935 6.8935 6.9332 6.9332 7.2859 7.2859 7.2879 7.2879 7.8214 7.8214 7.8326 7.8326 8.0203 8.0203 8.0436 8.0436 8.8854 8.8854 8.9400 8.9400 9.0747 9.0747 9.0781 9.0781 11.3490 11.3490 11.4473 11.4473 12.6185 12.6185 12.6592 12.6592 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 5.9316 5.9316 6.8963 6.8963 7.2305 7.2305 7.3524 7.3524 7.6158 7.6158 7.7256 7.7256 7.9678 7.9678 8.0758 8.0758 8.1668 8.1668 8.3860 8.3860 8.9024 8.9024 9.1585 9.1585 9.5302 9.5302 10.6085 10.6085 11.8360 11.8360 12.1975 12.1975 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 1.9236 1.9236 5.1238 5.1238 5.5222 5.5222 5.8096 5.8096 6.3282 6.3282 6.7195 6.7195 7.1274 7.1274 7.2747 7.2747 7.4856 7.4856 7.8178 7.8178 7.8816 7.8816 8.0287 8.0287 8.3758 8.3758 8.6714 8.6714 9.0557 9.0557 9.2295 9.2295 9.5089 9.5089 11.0045 11.0045 11.1304 11.1304 11.5305 11.5305 13.3370 13.3373 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): -0.8410 -0.8410 -0.8402 -0.8402 1.8008 1.8008 1.8059 1.8059 5.1451 5.1451 5.1719 5.1719 6.3603 6.3603 6.3956 6.3956 6.9714 6.9714 7.0587 7.0587 7.4375 7.4375 7.4445 7.4445 7.7874 7.7874 7.8073 7.8073 8.2001 8.2001 8.2032 8.2032 8.8823 8.8823 8.9720 8.9720 9.2487 9.2487 9.2960 9.2960 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 6.4335 6.4335 6.7910 6.7910 7.0062 7.0062 7.3085 7.3085 7.4093 7.4093 7.7653 7.7653 7.8279 7.8279 7.9937 7.9937 8.0688 8.0688 8.5362 8.5362 8.8324 8.8324 9.7435 9.7435 10.1974 10.1974 10.6159 10.6159 11.2823 11.2823 12.4251 12.4251 13.9438 13.9438 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 4.9489 4.9489 5.3854 5.3854 6.0489 6.0489 6.4661 6.4661 6.6573 6.6573 7.0754 7.0754 7.5586 7.5586 7.6638 7.6638 7.8036 7.8036 7.8680 7.8680 8.0756 8.0756 8.3348 8.3348 8.5641 8.5641 8.8444 8.8444 9.2599 9.2599 9.6948 9.6948 11.1110 11.1110 11.5673 11.5673 12.6213 12.6213 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 5.3971 5.3971 5.4013 5.4013 5.9692 5.9692 5.9738 5.9738 7.1440 7.1440 7.1699 7.1699 7.7009 7.7009 7.7388 7.7388 7.8454 7.8454 7.8834 7.8834 8.5077 8.5077 8.5331 8.5331 8.8915 8.8915 8.9476 8.9476 9.1979 9.1979 9.1995 9.1995 11.2260 11.2260 11.2513 11.2513 12.1397 12.1397 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 6.7830 6.7830 6.9277 6.9277 7.5263 7.5263 7.5883 7.5883 7.8313 7.8313 8.2939 8.2939 8.3273 8.3273 8.3571 8.3571 8.6326 8.6326 8.7289 8.7289 8.7905 8.7905 11.0173 11.0173 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): -0.6015 -0.6015 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 6.8342 6.8342 7.0578 7.0578 7.1334 7.1334 7.3640 7.3640 7.7488 7.7488 7.8304 7.8304 8.0113 8.0113 8.2673 8.2673 8.4473 8.4473 8.5989 8.5989 8.6315 8.6315 8.7141 8.7141 10.4180 10.4180 10.8530 10.8530 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 7.0124 7.0124 7.0891 7.0891 7.5556 7.5556 7.5665 7.5665 7.7213 7.7213 7.7339 7.7339 7.8934 7.8934 7.9462 7.9462 8.5037 8.5037 8.5281 8.5281 8.9862 8.9862 8.9893 8.9893 10.0610 10.0610 10.1236 10.1236 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 5.9169 5.9169 6.5045 6.5045 6.9148 6.9148 7.0074 7.0074 7.3755 7.3755 7.8099 7.8099 7.9380 7.9380 8.0790 8.0790 8.1637 8.1637 8.3468 8.3468 8.4403 8.4403 8.7440 8.7440 9.0411 9.0411 10.4150 10.4150 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 4.7635 4.7635 6.0811 6.0811 6.2423 6.2423 6.6273 6.6273 7.0284 7.0284 7.3189 7.3189 7.5264 7.5264 7.6855 7.6855 7.7922 7.7922 7.9976 7.9976 8.2558 8.2558 8.4158 8.4158 8.5924 8.5924 8.7599 8.7599 8.9829 8.9829 10.5927 10.5927 11.2102 11.2102 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 6.1558 6.1558 6.1707 6.1707 7.0929 7.0929 7.1503 7.1503 7.3465 7.3465 7.4538 7.4538 7.8579 7.8579 7.8892 7.8892 8.0952 8.0952 8.1120 8.1120 8.5109 8.5109 8.5113 8.5113 9.1613 9.1613 9.2134 9.2134 10.6111 10.6111 10.6311 10.6311 12.4813 12.4813 12.5648 12.5648 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 5.0429 5.0429 5.1266 5.1266 5.7445 5.7445 5.9281 5.9281 6.0875 6.0875 6.7557 6.7557 7.0837 7.0837 7.1608 7.1608 7.4738 7.4738 7.7963 7.7963 8.0018 8.0018 8.0313 8.0313 8.4055 8.4055 8.5152 8.5152 8.6757 8.6757 9.0979 9.0979 10.1712 10.1712 10.4145 10.4145 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 0.6656 0.6656 1.4491 1.4491 1.6604 1.6604 4.4036 4.4036 4.8965 4.8965 5.1004 5.1004 5.5954 5.5954 6.8547 6.8547 7.1506 7.1506 7.2977 7.2977 7.4389 7.4389 7.5769 7.5769 7.8804 7.8804 8.0412 8.0412 8.0895 8.0895 8.4289 8.4289 8.4930 8.4930 9.0505 9.0505 9.2200 9.2200 10.7542 10.7542 11.1784 11.1784 12.5664 12.5664 13.3611 13.3611 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 0.3691 0.3691 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 0.5129 0.5129 1.4543 1.4543 1.4594 1.4594 4.3073 4.3073 4.3143 4.3143 5.0940 5.0940 5.1067 5.1067 7.1234 7.1234 7.1330 7.1330 7.4615 7.4615 7.4870 7.4870 7.9250 7.9250 7.9479 7.9479 8.1630 8.1630 8.1671 8.1671 8.4645 8.4645 8.4657 8.4657 9.7689 9.7689 9.8173 9.8173 11.7054 11.7054 11.7408 11.7408 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 < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -67.49984220 Ry hartree contribution = 73.96938783 Ry xc contribution = -133.21618755 Ry ewald contribution = -154.04213303 Ry smearing contrib. (-TS) = -0.00018121 Ry convergence has been achieved in 11 iterations Writing output data file NiSb2.save init_run : 1.42s CPU 1.49s WALL ( 1 calls) electrons : 43.99s CPU 44.81s WALL ( 1 calls) Called by init_run: wfcinit : 1.20s CPU 1.23s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 36.53s CPU 37.23s WALL ( 11 calls) sum_band : 6.46s CPU 6.54s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.03s WALL ( 12 calls) newd : 1.00s CPU 1.02s WALL ( 12 calls) mix_rho : 0.01s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 828 calls) cegterg : 34.19s CPU 34.75s WALL ( 396 calls) Called by sum_band: sum_band:bec : 2.43s CPU 2.46s WALL ( 396 calls) addusdens : 0.41s CPU 0.43s WALL ( 11 calls) Called by *egterg: h_psi : 22.13s CPU 22.54s WALL ( 1628 calls) s_psi : 2.15s CPU 2.22s WALL ( 1628 calls) g_psi : 0.05s CPU 0.05s WALL ( 1196 calls) cdiaghg : 8.09s CPU 8.12s WALL ( 1592 calls) cegterg:over : 1.03s CPU 1.04s WALL ( 1196 calls) cegterg:upda : 0.76s CPU 0.77s WALL ( 1196 calls) cegterg:last : 0.36s CPU 0.40s WALL ( 462 calls) cdiaghg:chol : 0.53s CPU 0.48s WALL ( 1592 calls) cdiaghg:inve : 0.26s CPU 0.28s WALL ( 1592 calls) cdiaghg:para : 0.48s CPU 0.48s WALL ( 3184 calls) Called by h_psi: h_psi:vloc : 17.48s CPU 17.80s WALL ( 1628 calls) h_psi:vnl : 4.60s CPU 4.69s WALL ( 1628 calls) add_vuspsi : 2.59s CPU 2.60s WALL ( 1628 calls) General routines calbec : 2.55s CPU 2.64s WALL ( 2024 calls) fft : 0.07s CPU 0.07s WALL ( 356 calls) ffts : 0.02s CPU 0.01s WALL ( 92 calls) fftw : 19.09s CPU 19.54s WALL ( 275360 calls) interpolate : 0.05s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 7.66s CPU 7.62s WALL ( 275808 calls) PWSCF : 48.50s CPU 50.53s WALL This run was terminated on: 20:56: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=