Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:53:54 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 42 29 8 1684 962 150 Max 43 30 9 1689 984 155 Sum 1367 957 277 53961 31173 4895 bravais-lattice index = 14 lattice parameter (alat) = 7.2565 a.u. unit-cell volume = 848.3490 (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)= 7.256548 celldm(2)= 1.348958 celldm(3)= 1.645833 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 1.348958 0.000000 ) a(3) = ( 0.000000 0.000000 1.645833 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.741313 -0.000000 ) b(3) = ( 0.000000 0.000000 0.607595 ) 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) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 0 -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 inv. 180 deg rotation - cart. axis [0,0,1] 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 ) ( -0.6744792 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8229167 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.6744792 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8229167 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 s_v -s_v 3 -3 s_v'-s_v' 4 -4 -E -1 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 0.1518987), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.3037975), wk = 0.0071429 k( 4) = ( 0.0000000 0.1482625 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.1482625 0.1518987), wk = 0.0285714 k( 6) = ( 0.0000000 0.1482625 -0.3037975), wk = 0.0142857 k( 7) = ( 0.0000000 0.2965251 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.2965251 0.1518987), wk = 0.0285714 k( 9) = ( 0.0000000 0.2965251 -0.3037975), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.1518987), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.3037975), wk = 0.0142857 k( 13) = ( 0.1428571 0.1482625 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.1482625 0.1518987), wk = 0.0571429 k( 15) = ( 0.1428571 0.1482625 -0.3037975), wk = 0.0285714 k( 16) = ( 0.1428571 0.2965251 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.2965251 0.1518987), wk = 0.0571429 k( 18) = ( 0.1428571 0.2965251 -0.3037975), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.1518987), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.3037975), wk = 0.0142857 k( 22) = ( 0.2857143 0.1482625 -0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.1482625 0.1518987), wk = 0.0571429 k( 24) = ( 0.2857143 0.1482625 -0.3037975), wk = 0.0285714 k( 25) = ( 0.2857143 0.2965251 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.2965251 0.1518987), wk = 0.0571429 k( 27) = ( 0.2857143 0.2965251 -0.3037975), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.1518987), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.3037975), wk = 0.0142857 k( 31) = ( 0.4285714 0.1482625 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.1482625 0.1518987), wk = 0.0571429 k( 33) = ( 0.4285714 0.1482625 -0.3037975), wk = 0.0285714 k( 34) = ( 0.4285714 0.2965251 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.2965251 0.1518987), wk = 0.0571429 k( 36) = ( 0.4285714 0.2965251 -0.3037975), 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: 53961 G-vectors FFT dimensions: ( 36, 50, 60) Smooth grid: 31173 G-vectors FFT dimensions: ( 30, 45, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 260, 48) NL pseudopotentials 0.40 Mb ( 130, 204) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1689) G-vector shells 0.01 Mb ( 866) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.76 Mb ( 260, 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 6.4 secs per-process dynamical memory: 45.7 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 12.0 secs total energy = -280.02006245 Ry Harris-Foulkes estimate = -281.10364473 Ry estimated scf accuracy < 2.23361649 Ry iteration # 2 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.58E-03, avg # of iterations = 3.4 total cpu time spent up to now is 17.9 secs total energy = -279.90165925 Ry Harris-Foulkes estimate = -281.56116091 Ry estimated scf accuracy < 9.44281066 Ry iteration # 3 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.58E-03, avg # of iterations = 2.4 total cpu time spent up to now is 23.6 secs total energy = -280.76266075 Ry Harris-Foulkes estimate = -280.81736108 Ry estimated scf accuracy < 0.13285665 Ry iteration # 4 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.32E-04, avg # of iterations = 3.0 total cpu time spent up to now is 29.6 secs total energy = -280.79278148 Ry Harris-Foulkes estimate = -280.82149884 Ry estimated scf accuracy < 0.13968443 Ry iteration # 5 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.32E-04, avg # of iterations = 1.6 total cpu time spent up to now is 34.3 secs total energy = -280.80930782 Ry Harris-Foulkes estimate = -280.81010533 Ry estimated scf accuracy < 0.00660985 Ry iteration # 6 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 4.1 total cpu time spent up to now is 44.2 secs total energy = -280.81023695 Ry Harris-Foulkes estimate = -280.81120116 Ry estimated scf accuracy < 0.00332582 Ry iteration # 7 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.31E-06, avg # of iterations = 1.4 total cpu time spent up to now is 48.9 secs total energy = -280.81074689 Ry Harris-Foulkes estimate = -280.81081674 Ry estimated scf accuracy < 0.00071611 Ry iteration # 8 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 1.8 total cpu time spent up to now is 53.6 secs total energy = -280.81074588 Ry Harris-Foulkes estimate = -280.81078685 Ry estimated scf accuracy < 0.00022818 Ry iteration # 9 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.70E-07, avg # of iterations = 2.0 total cpu time spent up to now is 58.6 secs total energy = -280.81078022 Ry Harris-Foulkes estimate = -280.81078017 Ry estimated scf accuracy < 0.00000206 Ry iteration # 10 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.15E-09, avg # of iterations = 4.2 total cpu time spent up to now is 67.5 secs total energy = -280.81078401 Ry Harris-Foulkes estimate = -280.81078378 Ry estimated scf accuracy < 0.00000163 Ry iteration # 11 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.08E-09, avg # of iterations = 2.1 total cpu time spent up to now is 72.6 secs total energy = -280.81078334 Ry Harris-Foulkes estimate = -280.81078443 Ry estimated scf accuracy < 0.00000694 Ry iteration # 12 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.08E-09, avg # of iterations = 2.1 total cpu time spent up to now is 78.7 secs total energy = -280.81078430 Ry Harris-Foulkes estimate = -280.81078415 Ry estimated scf accuracy < 0.00000013 Ry iteration # 13 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 2.2 total cpu time spent up to now is 84.9 secs total energy = -280.81078436 Ry Harris-Foulkes estimate = -280.81078435 Ry estimated scf accuracy < 0.00000014 Ry iteration # 14 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.27E-10, avg # of iterations = 1.1 total cpu time spent up to now is 89.4 secs total energy = -280.81078441 Ry Harris-Foulkes estimate = -280.81078436 Ry estimated scf accuracy < 0.00000008 Ry iteration # 15 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 2.0 total cpu time spent up to now is 95.4 secs total energy = -280.81078445 Ry Harris-Foulkes estimate = -280.81078444 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.81E-11, avg # of iterations = 2.0 total cpu time spent up to now is 101.2 secs total energy = -280.81078445 Ry Harris-Foulkes estimate = -280.81078446 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.04E-11, avg # of iterations = 3.0 total cpu time spent up to now is 107.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3915 PWs) bands (ev): -3.7237 -3.7237 -0.8814 -0.8814 -0.1144 -0.1144 1.3048 1.3048 3.3986 3.3986 4.4807 4.4807 5.8098 5.8098 6.2165 6.2165 6.3401 6.3401 6.3845 6.3845 6.5771 6.5771 6.6766 6.6766 6.8208 6.8208 6.9648 6.9648 7.0547 7.0547 7.1106 7.1106 7.1666 7.1666 7.4238 7.4238 7.4478 7.4478 8.9279 8.9279 10.4907 10.4907 11.7297 11.7297 12.4750 12.4750 12.6134 12.6135 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 0.1519 ( 3913 PWs) bands (ev): -3.4971 -3.4971 -1.8108 -1.8107 0.6484 0.6485 1.3306 1.3307 3.6594 3.6599 4.7036 4.7042 4.9623 4.9643 5.8101 5.8108 6.2436 6.2639 6.3658 6.3690 6.5418 6.5599 6.7515 6.7628 6.9387 6.9496 7.0036 7.0267 7.0866 7.0892 7.2178 7.2338 7.4268 7.4274 7.6824 7.6866 8.0914 8.0942 9.4364 9.4483 9.6973 9.6993 11.0046 11.0062 11.9833 11.9888 12.3391 12.3597 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 0.0000-0.3038 ( 3904 PWs) bands (ev): -2.8344 -2.8344 -2.8344 -2.8344 1.2238 1.2238 1.2239 1.2239 3.9702 3.9702 3.9719 3.9719 5.6704 5.6704 5.6742 5.6742 6.4092 6.4092 6.4186 6.4186 6.5880 6.5880 6.5910 6.5910 6.8569 6.8569 6.8622 6.8622 7.2152 7.2152 7.2235 7.2235 7.5107 7.5107 7.5130 7.5130 8.5884 8.5884 8.5959 8.5959 10.6094 10.6094 10.6294 10.6294 11.9561 11.9561 11.9572 11.9572 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 0.1483-0.0000 ( 3928 PWs) bands (ev): -3.5103 -3.5102 -1.0655 -1.0652 0.0037 0.0038 0.5700 0.5701 3.8715 3.8723 4.5869 4.5891 4.8307 4.8351 5.9496 5.9498 6.2859 6.3090 6.4360 6.4443 6.5129 6.5136 6.8184 6.8347 6.9451 6.9451 7.0025 7.0082 7.0884 7.0922 7.1096 7.1149 7.4990 7.5157 7.7299 7.7407 8.5735 8.5800 9.5835 9.5911 10.6870 10.6984 11.6250 11.6624 11.7339 11.7434 12.5299 12.6088 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 0.1483 0.1519 ( 3907 PWs) bands (ev): -3.2871 -3.2871 -1.6935 -1.6933 0.0418 0.0421 0.8402 0.8404 3.8371 3.8373 4.6585 4.6610 5.3058 5.3065 5.9700 5.9745 6.2944 6.2975 6.4302 6.4397 6.7247 6.7498 6.8073 6.8338 6.8440 6.8826 7.0587 7.0816 7.0977 7.1143 7.2939 7.3140 7.4776 7.4968 7.8504 7.8722 8.0363 8.0571 9.9056 9.9202 10.0968 10.1243 11.2634 11.2907 11.5770 11.6443 11.7175 11.7695 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 0.1483-0.3038 ( 3902 PWs) bands (ev): -2.6410 -2.6410 -2.6409 -2.6409 0.4864 0.4864 0.4868 0.4868 4.3390 4.3390 4.3406 4.3406 6.0940 6.0940 6.1074 6.1074 6.3217 6.3217 6.3356 6.3356 6.7095 6.7095 6.7184 6.7184 6.9377 6.9377 6.9642 6.9642 7.2132 7.2132 7.2341 7.2341 7.5628 7.5628 7.5749 7.5749 8.8242 8.8242 8.8394 8.8394 10.0482 10.0482 10.0680 10.0680 11.9525 11.9525 11.9618 11.9619 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 0.2965-0.0000 ( 3910 PWs) bands (ev): -2.8847 -2.8846 -1.9290 -1.9287 0.2464 0.2465 0.3194 0.3195 3.2481 3.2488 3.4339 3.4350 6.0877 6.0907 6.2156 6.2537 6.2994 6.3399 6.3796 6.3820 6.4685 6.4871 6.8421 6.8570 6.8708 6.8948 6.9481 6.9683 7.1408 7.1417 7.1631 7.1641 8.1544 8.1717 8.6942 8.7072 9.4280 9.4431 10.0234 10.0408 10.8351 10.8628 11.2139 11.2326 11.5673 11.5926 12.0631 12.0644 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 0.2965 0.1519 ( 3909 PWs) bands (ev): -2.6799 -2.6798 -1.8548 -1.8546 -0.5117 -0.5114 0.1007 0.1010 3.7600 3.7606 4.3812 4.3821 5.8779 5.8829 6.2212 6.2407 6.2902 6.3033 6.3648 6.3913 6.7361 6.7493 6.8892 6.8970 6.9597 6.9660 7.0280 7.0335 7.1190 7.1246 7.1823 7.1915 8.1401 8.1565 8.7919 8.8160 9.0173 9.0635 10.0876 10.1247 10.3106 10.3443 10.6357 10.6716 10.9273 10.9566 11.4335 11.4514 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 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2965-0.3038 ( 3888 PWs) bands (ev): -2.1483 -2.1483 -2.1482 -2.1482 -0.6026 -0.6026 -0.6024 -0.6024 4.7827 4.7827 4.7837 4.7837 6.1800 6.1800 6.1986 6.1986 6.2693 6.2693 6.2914 6.2914 6.8270 6.8270 6.8331 6.8331 6.9690 6.9690 6.9849 6.9849 7.0906 7.0906 7.1027 7.1027 8.6918 8.6918 8.6932 8.6932 9.3612 9.3612 9.4326 9.4326 9.5897 9.5897 9.6632 9.6632 10.7745 10.7745 10.7832 10.7832 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 = 0.1429-0.0000-0.0000 ( 3913 PWs) bands (ev): -3.5427 -3.5427 -0.8478 -0.8478 0.0374 0.0374 1.3768 1.3768 3.5875 3.5875 4.4223 4.4223 5.8278 5.8278 5.8471 5.8471 6.0260 6.0260 6.1973 6.1973 6.3377 6.3377 6.6247 6.6247 6.9248 6.9248 7.0072 7.0072 7.0638 7.0638 7.1239 7.1239 7.1589 7.1589 7.2909 7.2909 7.6763 7.6763 9.1791 9.1791 9.7044 9.7044 10.5217 10.5217 11.4008 11.4008 12.2034 12.2034 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 0.3218 0.3218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1519 ( 3905 PWs) bands (ev): -3.3190 -3.3190 -1.6791 -1.6790 0.6675 0.6675 1.3770 1.3770 3.8488 3.8496 4.7783 4.7800 5.0100 5.0127 5.7374 5.7439 5.8576 5.8583 6.1654 6.1756 6.2140 6.2164 6.8308 6.8351 6.8641 6.8648 6.9527 6.9591 7.0847 7.0881 7.1684 7.1750 7.3751 7.3816 7.7392 7.7414 8.0235 8.0251 8.8924 8.8935 9.8204 9.8301 10.8976 10.9033 11.3334 11.3407 11.5371 11.5385 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 = 0.1429-0.0000-0.3038 ( 3918 PWs) bands (ev): -2.6689 -2.6688 -2.6669 -2.6669 1.2105 1.2105 1.2168 1.2170 4.0917 4.0936 4.1317 4.1340 5.7058 5.7123 5.7283 5.7327 6.1206 6.1289 6.1292 6.1383 6.4257 6.4319 6.4352 6.4369 6.8607 6.8692 6.8888 6.8944 7.1255 7.1290 7.1352 7.1417 7.4776 7.4869 7.4946 7.4983 8.1254 8.1300 8.1780 8.1865 10.8929 10.9247 11.0277 11.0461 11.4727 11.4949 11.5167 11.5331 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 0.1483-0.0000 ( 3897 PWs) bands (ev): -3.3330 -3.3329 -1.0128 -1.0124 0.1453 0.1453 0.6972 0.6973 3.9537 3.9547 4.6196 4.6214 4.8723 4.8767 5.7572 5.7657 5.9455 5.9464 6.3814 6.3819 6.4981 6.5025 6.5499 6.5547 6.9180 6.9231 6.9901 6.9974 7.0626 7.0677 7.1413 7.1442 7.2829 7.2853 7.9068 7.9085 8.1822 8.1825 9.7599 9.7612 9.9249 9.9269 10.3787 10.3840 10.7888 10.7915 12.5289 12.5307 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 0.1483 0.1519 ( 3906 PWs) bands (ev): -3.1131 -3.1131 -1.5738 -1.5736 0.1570 0.1572 0.9023 0.9025 3.9886 3.9893 4.6558 4.6588 5.1162 5.1174 5.9429 5.9600 6.0125 6.0314 6.2583 6.2620 6.5467 6.5567 6.7427 6.7500 6.8921 6.9011 7.0021 7.0078 7.0841 7.0864 7.2429 7.2506 7.4793 7.4824 7.6818 7.6919 8.0700 8.0749 9.1640 9.1661 10.0798 10.0902 10.3763 10.3831 10.8909 10.9028 11.7324 11.7411 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 0.5892 0.5516 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1483-0.3038 ( 3906 PWs) bands (ev): -2.4813 -2.4811 -2.4795 -2.4793 0.5640 0.5661 0.5671 0.5699 4.3021 4.3138 4.3314 4.3425 5.8800 5.8947 5.9178 5.9232 6.2480 6.2582 6.2671 6.2758 6.6538 6.6593 6.7048 6.7130 6.8905 6.8922 6.9186 6.9291 7.1907 7.2053 7.2189 7.2207 7.4101 7.4190 7.4462 7.4554 8.4302 8.4400 8.4770 8.4905 9.9521 9.9956 10.0271 10.0667 11.0708 11.1032 11.1137 11.1435 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 0.2965-0.0000 ( 3911 PWs) bands (ev): -2.7213 -2.7212 -1.8022 -1.8019 0.3558 0.3558 0.4131 0.4132 3.4311 3.4320 3.5760 3.5773 5.8815 5.8920 6.0508 6.0538 6.1337 6.1350 6.2547 6.2657 6.4197 6.4397 6.7392 6.7470 6.7661 6.7712 6.9384 6.9466 7.1008 7.1027 7.1383 7.1390 7.5985 7.5992 8.3859 8.3896 8.7841 8.7924 9.5964 9.6046 10.1527 10.1562 10.5071 10.5075 11.2957 11.3010 12.3721 12.3736 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 0.2965 0.1519 ( 3916 PWs) bands (ev): -2.5214 -2.5213 -1.7361 -1.7358 -0.3464 -0.3461 0.2129 0.2132 3.8509 3.8516 4.3851 4.3861 5.6188 5.6216 5.9665 5.9743 6.2326 6.2417 6.3670 6.3749 6.6978 6.7217 6.8028 6.8184 6.9347 6.9469 6.9948 7.0023 7.1033 7.1067 7.1625 7.1714 7.6444 7.6510 8.2269 8.2366 8.6453 8.6586 9.0953 9.1073 9.7968 9.8037 10.5950 10.6034 10.9912 10.9999 11.4821 11.4931 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 0.9956 0.9893 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2965-0.3038 ( 3902 PWs) bands (ev): -2.0117 -2.0116 -2.0106 -2.0103 -0.4445 -0.4432 -0.4425 -0.4410 4.7063 4.7178 4.7235 4.7346 5.5486 5.5652 5.5660 5.5836 6.6422 6.6442 6.6486 6.6527 6.8426 6.8462 6.8529 6.8548 6.9559 6.9751 6.9870 7.0110 7.0766 7.1062 7.1159 7.1468 7.9649 7.9748 7.9975 8.0070 8.7783 8.7908 8.8025 8.8201 9.6473 9.6501 9.7662 9.7699 10.4568 10.4836 10.5447 10.5658 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 ( 3913 PWs) bands (ev): -3.0188 -3.0188 -0.9049 -0.9049 0.4611 0.4611 1.5119 1.5119 3.7371 3.7371 4.3561 4.3561 5.4429 5.4429 5.6133 5.6133 5.6768 5.6768 5.8805 5.8805 5.9488 5.9488 6.4849 6.4849 6.6987 6.6987 6.9110 6.9110 6.9983 6.9983 7.1512 7.1512 7.3215 7.3215 7.6745 7.6745 8.0798 8.0798 8.5980 8.5980 9.4898 9.4898 9.6492 9.6492 9.7469 9.7469 11.0304 11.0304 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 0.1519 ( 3895 PWs) bands (ev): -2.8074 -2.8073 -1.3866 -1.3865 0.6373 0.6374 1.4045 1.4047 4.2647 4.2684 4.4914 4.4945 4.7691 4.7696 5.4404 5.4437 5.8834 5.8839 5.9315 5.9336 5.9969 5.9972 6.6959 6.7135 6.8207 6.8314 6.9007 6.9008 7.0019 7.0196 7.1946 7.2045 7.5630 7.5689 7.6689 7.6733 7.7695 7.7701 8.1811 8.1830 9.6641 9.6683 9.9963 9.9974 10.3280 10.3296 10.5564 10.5567 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 = 0.2857-0.0000-0.3038 ( 3890 PWs) bands (ev): -2.2101 -2.2100 -2.2057 -2.2057 1.0440 1.0441 1.0544 1.0548 4.2599 4.2618 4.4075 4.4123 5.1444 5.1484 5.3069 5.3084 6.0738 6.0765 6.0791 6.0797 6.3953 6.4041 6.4257 6.4264 6.9509 6.9565 6.9609 6.9688 7.0780 7.0843 7.0857 7.1032 7.3818 7.3935 7.4206 7.4279 7.8906 7.8923 7.8977 7.8989 9.7228 9.7299 9.7559 9.7591 10.5912 10.5960 10.6891 10.6913 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 0.1483-0.0000 ( 3894 PWs) bands (ev): -2.8232 -2.8232 -0.9849 -0.9846 0.5264 0.5264 0.9818 0.9820 3.9264 3.9273 4.5577 4.5594 4.8506 4.8551 5.0471 5.0524 5.9074 5.9103 6.1790 6.1819 6.4252 6.4319 6.5297 6.5318 6.5798 6.5807 6.8945 6.8948 6.9731 6.9761 7.1735 7.1761 7.2543 7.2595 7.5919 7.5970 7.9989 8.0019 8.2615 8.2618 9.3343 9.3349 9.8746 9.8758 10.4993 10.5018 11.4028 11.4075 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 0.1483 0.1519 ( 3898 PWs) bands (ev): -2.6169 -2.6169 -1.3153 -1.3152 0.4264 0.4266 0.9968 0.9971 4.0227 4.0283 4.4434 4.4511 4.7210 4.7260 5.4024 5.4068 5.9026 5.9071 6.2316 6.2388 6.3788 6.3845 6.5946 6.6015 6.8168 6.8264 6.9410 6.9459 7.0401 7.0553 7.1979 7.2064 7.4040 7.4149 7.5965 7.6020 8.0035 8.0055 8.2672 8.2717 9.2895 9.2930 9.6405 9.6410 10.1876 10.1930 11.6365 11.6398 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 0.1483-0.3038 ( 3904 PWs) bands (ev): -2.0440 -2.0437 -2.0399 -2.0396 0.6853 0.6912 0.6929 0.6993 3.9625 3.9905 4.0212 4.0501 5.3653 5.3690 5.4273 5.4309 6.2793 6.2858 6.3358 6.3405 6.5186 6.5321 6.5390 6.5479 6.8388 6.8461 6.8511 6.8584 7.2058 7.2304 7.2351 7.2449 7.4035 7.4359 7.4529 7.4726 8.0509 8.0737 8.0767 8.0941 9.2410 9.2421 9.2863 9.2898 10.9990 11.0221 11.0272 11.0506 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 0.0050 0.0046 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2965-0.0000 ( 3914 PWs) bands (ev): -2.2656 -2.2655 -1.4959 -1.4957 0.5986 0.5987 0.6090 0.6091 3.8700 3.8707 3.9734 3.9773 4.9171 4.9240 5.4761 5.4818 5.7615 5.7730 6.0707 6.0817 6.1670 6.1719 6.2007 6.2023 6.8637 6.8639 6.9178 6.9253 7.0090 7.0098 7.1098 7.1133 7.3503 7.3522 7.5006 7.5128 8.1568 8.1574 8.7492 8.7587 9.1176 9.1266 9.4815 9.4818 10.9197 10.9203 12.5257 12.5288 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 0.9774 0.9573 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2965 0.1519 ( 3892 PWs) bands (ev): -2.0849 -2.0848 -1.4486 -1.4483 0.1005 0.1008 0.4660 0.4663 3.8089 3.8112 4.2472 4.2512 4.9323 4.9334 5.4595 5.4651 5.7325 5.7395 6.2451 6.2641 6.4223 6.4427 6.7378 6.7438 6.8823 6.8867 6.9180 6.9301 7.0614 7.0702 7.1737 7.1825 7.3845 7.3899 7.4872 7.4941 7.8436 7.8533 8.1625 8.1654 9.6382 9.6439 10.1531 10.1566 10.9289 10.9357 11.9923 12.0015 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 0.2965-0.3038 ( 3906 PWs) bands (ev): -1.6548 -1.6545 -1.6523 -1.6519 -0.0175 -0.0142 -0.0114 -0.0078 4.1532 4.1829 4.1870 4.2171 4.8071 4.8305 4.8401 4.8646 6.4079 6.4309 6.4463 6.4681 6.7916 6.8013 6.8024 6.8063 6.8817 6.8899 6.8913 6.8944 7.3781 7.3865 7.4160 7.4177 7.5192 7.5223 7.5454 7.5662 7.8151 7.8274 7.8387 7.8432 10.0495 10.0590 10.1048 10.1114 10.6781 10.6982 10.7382 10.7592 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 ( 3853 PWs) bands (ev): -2.2303 -2.2303 -1.3940 -1.3940 1.0297 1.0297 1.4574 1.4574 3.6847 3.6847 4.4561 4.4561 5.1694 5.1694 5.3111 5.3111 5.4323 5.4323 5.7487 5.7487 5.8221 5.8221 6.3590 6.3590 6.6008 6.6008 6.8027 6.8027 7.2225 7.2225 7.2409 7.2409 7.4647 7.4647 7.5977 7.5977 7.6613 7.6613 8.1289 8.1289 9.3509 9.3509 9.8316 9.8316 9.8814 9.8814 10.3103 10.3103 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 0.1519 ( 3875 PWs) bands (ev): -2.0618 -2.0618 -1.4079 -1.4079 0.6874 0.6877 1.1307 1.1310 4.0199 4.0200 4.2147 4.2151 5.1178 5.1193 5.6820 5.6846 5.8263 5.8462 5.9864 6.0016 6.1531 6.1618 6.5443 6.5588 6.6874 6.7058 6.7835 6.7849 7.0559 7.0696 7.2039 7.2138 7.4284 7.4311 7.5278 7.5464 7.5817 7.6005 7.6977 7.6982 8.9043 8.9105 9.2557 9.2643 9.9566 9.9581 10.2640 10.2649 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 0.0017 0.0009 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.3038 ( 3892 PWs) bands (ev): -1.6673 -1.6672 -1.6595 -1.6594 0.6206 0.6207 0.6322 0.6324 4.1030 4.1035 4.2195 4.2206 5.4795 5.4795 5.6051 5.6061 5.9898 5.9946 6.0338 6.0362 6.7071 6.7111 6.7239 6.7355 6.8599 6.8664 6.8736 6.8741 6.9674 6.9845 7.0287 7.0407 7.3830 7.3852 7.4152 7.4229 7.6910 7.6948 7.7763 7.7845 8.6324 8.6335 8.6515 8.6524 9.9026 9.9045 10.0337 10.0339 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 0.1483-0.0000 ( 3884 PWs) bands (ev): -2.0720 -2.0720 -1.3288 -1.3287 0.9702 0.9702 1.1498 1.1499 3.9159 3.9164 4.2471 4.2475 4.6639 4.6640 5.2095 5.2116 5.3859 5.3922 5.7915 5.7983 6.0182 6.0196 6.2285 6.2332 6.7985 6.8009 6.9092 6.9121 7.1836 7.1857 7.2374 7.2427 7.3493 7.3533 7.4283 7.4301 7.6543 7.6697 7.9781 7.9811 9.1253 9.1264 9.4164 9.4182 10.0095 10.0108 10.3212 10.3266 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 0.9611 0.9580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1483 0.1519 ( 3889 PWs) bands (ev): -1.9107 -1.9106 -1.3291 -1.3290 0.6930 0.6937 0.9602 0.9606 3.5239 3.5270 4.0528 4.0569 5.0954 5.0993 5.2947 5.2986 5.6216 5.6250 6.0522 6.0585 6.4001 6.4049 6.5692 6.5807 6.7157 6.7322 6.9042 6.9065 7.0474 7.0556 7.1840 7.1886 7.3019 7.3094 7.4781 7.4822 7.5321 7.5411 7.7225 7.7343 9.0736 9.0790 9.8305 9.8346 10.1357 10.1401 10.8869 10.8921 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 0.9991 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1483-0.3038 ( 3890 PWs) bands (ev): -1.5445 -1.5443 -1.5372 -1.5370 0.5946 0.6042 0.6066 0.6162 3.5872 3.6204 3.6447 3.6794 5.1153 5.1421 5.1541 5.1809 6.2306 6.2713 6.2955 6.3191 6.4995 6.5173 6.6282 6.6336 6.8357 6.8506 6.8530 6.8749 7.1678 7.1833 7.1967 7.2206 7.4131 7.4167 7.4311 7.4403 7.6904 7.6923 7.7103 7.7106 9.1815 9.1909 9.1998 9.2208 10.7650 10.7925 10.9039 10.9336 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 0.2841 0.1656 0.0936 0.0216 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2965-0.0000 ( 3898 PWs) bands (ev): -1.6674 -1.6674 -1.3198 -1.3197 0.6968 0.6969 0.7539 0.7540 4.1082 4.1082 4.4564 4.4677 4.6963 4.7070 4.7909 4.7925 5.1599 5.1623 5.4252 5.4278 6.1331 6.1355 6.3745 6.3791 6.4965 6.5078 6.9130 6.9306 6.9543 6.9621 7.0370 7.0474 7.2676 7.2825 7.3111 7.3191 7.4817 7.4868 7.7086 7.7182 8.8187 8.8188 8.9849 8.9852 11.3869 11.3897 12.2300 12.2338 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 0.2965 0.1519 ( 3901 PWs) bands (ev): -1.5360 -1.5358 -1.2614 -1.2612 0.5896 0.5929 0.6191 0.6221 3.4371 3.4395 3.9301 3.9344 4.2322 4.2327 4.7163 4.7165 5.8956 5.9003 6.2467 6.2649 6.3625 6.3859 6.5612 6.5769 6.6489 6.6751 6.8739 6.8819 7.0368 7.0414 7.1445 7.1596 7.3304 7.3429 7.3691 7.3770 7.5229 7.5293 7.6454 7.6525 9.4182 9.4219 9.7835 9.7866 11.2382 11.2414 11.9706 11.9790 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 0.2965-0.3038 ( 3892 PWs) bands (ev): -1.2922 -1.2918 -1.2884 -1.2879 0.4478 0.4544 0.4620 0.4686 3.4033 3.4366 3.4432 3.4779 4.0948 4.1210 4.1222 4.1492 6.2687 6.2846 6.3405 6.3550 6.6801 6.6850 6.7120 6.7188 6.8766 6.8964 6.9035 6.9228 7.2239 7.2268 7.2362 7.2364 7.4188 7.4196 7.4215 7.4263 7.9869 8.0259 8.0294 8.0656 10.4564 10.4787 10.5227 10.5441 10.9688 11.0043 11.0612 11.0911 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 9.1689 ev ! total energy = -280.81078448 Ry Harris-Foulkes estimate = -280.81078448 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -70.99355474 Ry hartree contribution = 73.86396642 Ry xc contribution = -132.79983442 Ry ewald contribution = -150.88119761 Ry smearing contrib. (-TS) = -0.00016413 Ry convergence has been achieved in 17 iterations Writing output data file NiSb2.save init_run : 3.30s CPU 4.02s WALL ( 1 calls) electrons : 100.15s CPU 101.60s WALL ( 1 calls) Called by init_run: wfcinit : 2.30s CPU 2.41s WALL ( 1 calls) potinit : 0.05s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 82.73s CPU 83.72s WALL ( 17 calls) sum_band : 14.05s CPU 14.23s WALL ( 17 calls) v_of_rho : 0.08s CPU 0.16s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.07s CPU 0.12s WALL ( 18 calls) newd : 3.28s CPU 3.31s WALL ( 18 calls) mix_rho : 0.08s CPU 0.14s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.24s WALL ( 1260 calls) cegterg : 77.37s CPU 78.29s WALL ( 612 calls) Called by sum_band: sum_band:bec : 1.36s CPU 1.60s WALL ( 612 calls) addusdens : 1.04s CPU 1.04s WALL ( 17 calls) Called by *egterg: h_psi : 55.48s CPU 57.02s WALL ( 2122 calls) s_psi : 6.38s CPU 6.41s WALL ( 2122 calls) g_psi : 0.07s CPU 0.09s WALL ( 1474 calls) cdiaghg : 9.50s CPU 9.17s WALL ( 2086 calls) cegterg:over : 3.24s CPU 2.88s WALL ( 1474 calls) cegterg:upda : 0.45s CPU 0.91s WALL ( 1474 calls) cegterg:last : 0.32s CPU 0.55s WALL ( 640 calls) Called by h_psi: h_psi:vloc : 47.31s CPU 48.15s WALL ( 2122 calls) h_psi:vnl : 8.15s CPU 8.80s WALL ( 2122 calls) add_vuspsi : 3.72s CPU 4.50s WALL ( 2122 calls) General routines calbec : 5.89s CPU 5.65s WALL ( 2734 calls) fft : 0.21s CPU 0.31s WALL ( 542 calls) ffts : 0.04s CPU 0.04s WALL ( 140 calls) fftw : 56.60s CPU 56.12s WALL ( 368940 calls) interpolate : 0.09s CPU 0.10s WALL ( 140 calls) Parallel routines fft_scatter : 53.30s CPU 41.01s WALL ( 369622 calls) PWSCF : 1m47.14s CPU 1m52.15s WALL This run was terminated on: 16:55:46 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=