Program PWSCF v.5.1.1 starts on 16Jul2015 at 14:26: 2 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 19 13 4 673 369 64 Max 20 14 5 680 381 70 Sum 611 421 137 21587 12007 2145 bravais-lattice index = 14 lattice parameter (alat) = 5.5161 a.u. unit-cell volume = 339.3005 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 41.0000 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)= 5.516110 celldm(2)= 1.050360 celldm(3)= 1.924632 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 1.050360 0.000000 ) a(3) = ( 0.000000 0.000000 1.924632 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.952055 -0.000000 ) b(3) = ( 0.000000 0.000000 0.519580 ) PseudoPot. # 1 for In read from file: /home/autes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 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 ) 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= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044643 k( 2) = ( 0.0000000 0.0000000 0.1298950), wk = 0.0089286 k( 3) = ( 0.0000000 0.0000000 -0.2597900), wk = 0.0044643 k( 4) = ( 0.0000000 0.1360078 -0.0000000), wk = 0.0089286 k( 5) = ( 0.0000000 0.1360078 0.1298950), wk = 0.0178571 k( 6) = ( 0.0000000 0.1360078 -0.2597900), wk = 0.0089286 k( 7) = ( 0.0000000 0.2720157 -0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 0.2720157 0.1298950), wk = 0.0178571 k( 9) = ( 0.0000000 0.2720157 -0.2597900), wk = 0.0089286 k( 10) = ( 0.0000000 0.4080235 -0.0000000), wk = 0.0089286 k( 11) = ( 0.0000000 0.4080235 0.1298950), wk = 0.0178571 k( 12) = ( 0.0000000 0.4080235 -0.2597900), wk = 0.0089286 k( 13) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0089286 k( 14) = ( 0.1250000 -0.0000000 0.1298950), wk = 0.0178571 k( 15) = ( 0.1250000 -0.0000000 -0.2597900), wk = 0.0089286 k( 16) = ( 0.1250000 0.1360078 -0.0000000), wk = 0.0178571 k( 17) = ( 0.1250000 0.1360078 0.1298950), wk = 0.0357143 k( 18) = ( 0.1250000 0.1360078 -0.2597900), wk = 0.0178571 k( 19) = ( 0.1250000 0.2720157 -0.0000000), wk = 0.0178571 k( 20) = ( 0.1250000 0.2720157 0.1298950), wk = 0.0357143 k( 21) = ( 0.1250000 0.2720157 -0.2597900), wk = 0.0178571 k( 22) = ( 0.1250000 0.4080235 -0.0000000), wk = 0.0178571 k( 23) = ( 0.1250000 0.4080235 0.1298950), wk = 0.0357143 k( 24) = ( 0.1250000 0.4080235 -0.2597900), wk = 0.0178571 k( 25) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0089286 k( 26) = ( 0.2500000 -0.0000000 0.1298950), wk = 0.0178571 k( 27) = ( 0.2500000 -0.0000000 -0.2597900), wk = 0.0089286 k( 28) = ( 0.2500000 0.1360078 -0.0000000), wk = 0.0178571 k( 29) = ( 0.2500000 0.1360078 0.1298950), wk = 0.0357143 k( 30) = ( 0.2500000 0.1360078 -0.2597900), wk = 0.0178571 k( 31) = ( 0.2500000 0.2720157 -0.0000000), wk = 0.0178571 k( 32) = ( 0.2500000 0.2720157 0.1298950), wk = 0.0357143 k( 33) = ( 0.2500000 0.2720157 -0.2597900), wk = 0.0178571 k( 34) = ( 0.2500000 0.4080235 -0.0000000), wk = 0.0178571 k( 35) = ( 0.2500000 0.4080235 0.1298950), wk = 0.0357143 k( 36) = ( 0.2500000 0.4080235 -0.2597900), wk = 0.0178571 k( 37) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0089286 k( 38) = ( 0.3750000 -0.0000000 0.1298950), wk = 0.0178571 k( 39) = ( 0.3750000 -0.0000000 -0.2597900), wk = 0.0089286 k( 40) = ( 0.3750000 0.1360078 -0.0000000), wk = 0.0178571 k( 41) = ( 0.3750000 0.1360078 0.1298950), wk = 0.0357143 k( 42) = ( 0.3750000 0.1360078 -0.2597900), wk = 0.0178571 k( 43) = ( 0.3750000 0.2720157 -0.0000000), wk = 0.0178571 k( 44) = ( 0.3750000 0.2720157 0.1298950), wk = 0.0357143 k( 45) = ( 0.3750000 0.2720157 -0.2597900), wk = 0.0178571 k( 46) = ( 0.3750000 0.4080235 -0.0000000), wk = 0.0178571 k( 47) = ( 0.3750000 0.4080235 0.1298950), wk = 0.0357143 k( 48) = ( 0.3750000 0.4080235 -0.2597900), wk = 0.0178571 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0044643 k( 50) = ( -0.5000000 0.0000000 0.1298950), wk = 0.0089286 k( 51) = ( -0.5000000 0.0000000 -0.2597900), wk = 0.0044643 k( 52) = ( -0.5000000 0.1360078 0.0000000), wk = 0.0089286 k( 53) = ( -0.5000000 0.1360078 0.1298950), wk = 0.0178571 k( 54) = ( -0.5000000 0.1360078 -0.2597900), wk = 0.0089286 k( 55) = ( -0.5000000 0.2720157 0.0000000), wk = 0.0089286 k( 56) = ( -0.5000000 0.2720157 0.1298950), wk = 0.0178571 k( 57) = ( -0.5000000 0.2720157 -0.2597900), wk = 0.0089286 k( 58) = ( -0.5000000 0.4080235 0.0000000), wk = 0.0089286 k( 59) = ( -0.5000000 0.4080235 0.1298950), wk = 0.0178571 k( 60) = ( -0.5000000 0.4080235 -0.2597900), wk = 0.0089286 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044643 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0089286 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0044643 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0089286 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0178571 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0089286 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0178571 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0089286 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0089286 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0178571 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0089286 k( 13) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0089286 k( 14) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0178571 k( 15) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0089286 k( 16) = ( 0.1250000 0.1428571 0.0000000), wk = 0.0178571 k( 17) = ( 0.1250000 0.1428571 0.2500000), wk = 0.0357143 k( 18) = ( 0.1250000 0.1428571 -0.5000000), wk = 0.0178571 k( 19) = ( 0.1250000 0.2857143 0.0000000), wk = 0.0178571 k( 20) = ( 0.1250000 0.2857143 0.2500000), wk = 0.0357143 k( 21) = ( 0.1250000 0.2857143 -0.5000000), wk = 0.0178571 k( 22) = ( 0.1250000 0.4285714 0.0000000), wk = 0.0178571 k( 23) = ( 0.1250000 0.4285714 0.2500000), wk = 0.0357143 k( 24) = ( 0.1250000 0.4285714 -0.5000000), wk = 0.0178571 k( 25) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0089286 k( 26) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0178571 k( 27) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0089286 k( 28) = ( 0.2500000 0.1428571 0.0000000), wk = 0.0178571 k( 29) = ( 0.2500000 0.1428571 0.2500000), wk = 0.0357143 k( 30) = ( 0.2500000 0.1428571 -0.5000000), wk = 0.0178571 k( 31) = ( 0.2500000 0.2857143 0.0000000), wk = 0.0178571 k( 32) = ( 0.2500000 0.2857143 0.2500000), wk = 0.0357143 k( 33) = ( 0.2500000 0.2857143 -0.5000000), wk = 0.0178571 k( 34) = ( 0.2500000 0.4285714 0.0000000), wk = 0.0178571 k( 35) = ( 0.2500000 0.4285714 0.2500000), wk = 0.0357143 k( 36) = ( 0.2500000 0.4285714 -0.5000000), wk = 0.0178571 k( 37) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0089286 k( 38) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0178571 k( 39) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0089286 k( 40) = ( 0.3750000 0.1428571 -0.0000000), wk = 0.0178571 k( 41) = ( 0.3750000 0.1428571 0.2500000), wk = 0.0357143 k( 42) = ( 0.3750000 0.1428571 -0.5000000), wk = 0.0178571 k( 43) = ( 0.3750000 0.2857143 -0.0000000), wk = 0.0178571 k( 44) = ( 0.3750000 0.2857143 0.2500000), wk = 0.0357143 k( 45) = ( 0.3750000 0.2857143 -0.5000000), wk = 0.0178571 k( 46) = ( 0.3750000 0.4285714 0.0000000), wk = 0.0178571 k( 47) = ( 0.3750000 0.4285714 0.2500000), wk = 0.0357143 k( 48) = ( 0.3750000 0.4285714 -0.5000000), wk = 0.0178571 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0044643 k( 50) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0089286 k( 51) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0044643 k( 52) = ( -0.5000000 0.1428571 0.0000000), wk = 0.0089286 k( 53) = ( -0.5000000 0.1428571 0.2500000), wk = 0.0178571 k( 54) = ( -0.5000000 0.1428571 -0.5000000), wk = 0.0089286 k( 55) = ( -0.5000000 0.2857143 0.0000000), wk = 0.0089286 k( 56) = ( -0.5000000 0.2857143 0.2500000), wk = 0.0178571 k( 57) = ( -0.5000000 0.2857143 -0.5000000), wk = 0.0089286 k( 58) = ( -0.5000000 0.4285714 0.0000000), wk = 0.0089286 k( 59) = ( -0.5000000 0.4285714 0.2500000), wk = 0.0178571 k( 60) = ( -0.5000000 0.4285714 -0.5000000), wk = 0.0089286 Dense grid: 21587 G-vectors FFT dimensions: ( 27, 30, 54) Smooth grid: 12007 G-vectors FFT dimensions: ( 24, 24, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 104, 26) NL pseudopotentials 0.05 Mb ( 52, 68) Each V/rho on FFT grid 0.02 Mb ( 1620) Each G-vector array 0.01 Mb ( 675) G-vector shells 0.00 Mb ( 347) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 104, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 68, 2, 26) Arrays for rho mixing 0.20 Mb ( 1620, 8) Initial potential from superposition of free atoms starting charge 17.99648, renormalised to 18.00000 Starting wfc are 26 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 33.4 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.75E-05, avg # of iterations = 4.2 total cpu time spent up to now is 8.7 secs total energy = -160.05159690 Ry Harris-Foulkes estimate = -160.05382046 Ry estimated scf accuracy < 0.01076622 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.98E-05, avg # of iterations = 1.1 total cpu time spent up to now is 10.4 secs total energy = -160.05130794 Ry Harris-Foulkes estimate = -160.05201586 Ry estimated scf accuracy < 0.00372667 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 2.1 total cpu time spent up to now is 12.5 secs total energy = -160.05173296 Ry Harris-Foulkes estimate = -160.05172650 Ry estimated scf accuracy < 0.00044515 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.47E-06, avg # of iterations = 2.7 total cpu time spent up to now is 14.4 secs total energy = -160.05177411 Ry Harris-Foulkes estimate = -160.05176197 Ry estimated scf accuracy < 0.00005179 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.88E-07, avg # of iterations = 2.1 total cpu time spent up to now is 16.3 secs total energy = -160.05177987 Ry Harris-Foulkes estimate = -160.05177893 Ry estimated scf accuracy < 0.00000629 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.50E-08, avg # of iterations = 2.3 total cpu time spent up to now is 18.4 secs total energy = -160.05178051 Ry Harris-Foulkes estimate = -160.05178139 Ry estimated scf accuracy < 0.00000169 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.37E-09, avg # of iterations = 2.1 total cpu time spent up to now is 20.5 secs total energy = -160.05178093 Ry Harris-Foulkes estimate = -160.05178090 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-10, avg # of iterations = 3.0 total cpu time spent up to now is 23.0 secs total energy = -160.05178097 Ry Harris-Foulkes estimate = -160.05178100 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-10, avg # of iterations = 2.0 total cpu time spent up to now is 25.1 secs total energy = -160.05178101 Ry Harris-Foulkes estimate = -160.05178100 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.19E-11, avg # of iterations = 2.1 total cpu time spent up to now is 27.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1493 PWs) bands (ev): -5.5754 -5.5754 -5.4555 -5.4555 -4.5949 -4.5949 -4.5525 -4.5525 -4.2620 -4.2620 -2.7482 -2.7482 2.9961 2.9961 4.3807 4.3807 13.3603 13.3603 14.8332 14.8332 16.1564 16.1564 17.0061 17.0061 18.7480 18.7480 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 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 0.1299 ( 1502 PWs) bands (ev): -5.5746 -5.5741 -5.4430 -5.4342 -4.5925 -4.5766 -4.5501 -4.5493 -4.2630 -4.2623 -2.6442 -2.6380 1.5509 1.5562 6.6241 6.6390 13.1901 13.3787 13.9572 14.2129 15.0348 15.0550 16.4801 16.5294 18.5480 18.5585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2598 ( 1474 PWs) bands (ev): -5.5736 -5.5736 -5.4220 -5.4220 -4.5761 -4.5761 -4.5445 -4.5445 -4.2633 -4.2633 -2.5072 -2.5072 0.7756 0.7756 9.6368 9.6368 10.5420 10.5420 13.4082 13.4082 15.2014 15.2014 17.1471 17.1471 17.6166 17.6166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1360-0.0000 ( 1498 PWs) bands (ev): -5.5461 -5.5461 -5.4245 -5.4245 -4.5987 -4.5987 -4.5547 -4.5547 -4.2868 -4.2868 -2.4335 -2.4335 3.3007 3.3007 4.7279 4.7279 10.4676 10.4676 15.0185 15.0185 15.6710 15.6710 16.5667 16.5667 19.0281 19.0292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1360 0.1299 ( 1505 PWs) bands (ev): -5.5440 -5.5438 -5.4170 -5.4077 -4.5987 -4.5818 -4.5528 -4.5523 -4.2885 -4.2870 -2.3236 -2.3170 1.8845 1.8902 6.9113 6.9407 10.5511 10.6205 13.8046 13.9992 15.0376 15.1401 15.3449 15.4038 19.2116 19.2188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1360-0.2598 ( 1506 PWs) bands (ev): -5.5421 -5.5421 -5.4002 -5.4002 -4.5828 -4.5828 -4.5489 -4.5489 -4.2886 -4.2886 -2.1804 -2.1804 1.1157 1.1157 9.7911 9.7911 10.3775 10.3775 11.3123 11.3123 14.2195 14.2195 15.4532 15.4532 19.3486 19.3490 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 0.9923 0.9923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2720-0.0000 ( 1510 PWs) bands (ev): -5.5105 -5.5105 -5.3676 -5.3676 -4.5887 -4.5887 -4.5500 -4.5500 -4.3266 -4.3266 -1.5155 -1.5155 4.1852 4.1852 5.6764 5.6764 7.0212 7.0212 12.0684 12.0684 13.9888 13.9888 15.9764 15.9764 19.3212 19.3212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2720 0.1299 ( 1510 PWs) bands (ev): -5.5078 -5.5070 -5.3685 -5.3598 -4.5874 -4.5748 -4.5515 -4.5475 -4.3269 -4.3246 -1.4036 -1.3964 2.8790 2.8898 6.7461 6.8740 7.9707 8.1388 10.9786 11.0708 14.6806 14.7263 16.1268 16.1487 17.1922 17.2039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2720-0.2598 ( 1512 PWs) bands (ev): -5.5044 -5.5044 -5.3607 -5.3607 -4.5727 -4.5727 -4.5496 -4.5496 -4.3247 -4.3247 -1.2609 -1.2609 2.1449 2.1449 7.1168 7.1168 9.5217 9.5217 11.6306 11.6306 12.0408 12.0408 16.2606 16.2606 19.2487 19.2488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4080-0.0000 ( 1514 PWs) bands (ev): -5.4955 -5.4955 -5.3533 -5.3533 -4.6013 -4.6013 -4.5031 -4.5031 -4.3342 -4.3342 -0.2693 -0.2693 3.9547 3.9547 6.2445 6.2445 6.8779 6.8779 8.9441 8.9441 11.7609 11.7609 16.9212 16.9212 20.5997 20.5997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4080 0.1299 ( 1514 PWs) bands (ev): -5.4938 -5.4924 -5.3574 -5.3506 -4.6010 -4.5957 -4.5047 -4.4964 -4.3311 -4.3296 -0.1775 -0.1695 4.0040 4.0831 4.7048 4.8232 7.6242 7.6962 9.5478 9.6108 13.1747 13.2084 16.9863 16.9900 17.6457 17.6602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4080-0.2598 ( 1532 PWs) bands (ev): -5.4908 -5.4908 -5.3549 -5.3549 -4.5954 -4.5954 -4.4982 -4.4982 -4.3260 -4.3260 -0.0637 -0.0637 3.7462 3.7462 4.5822 4.5822 7.0033 7.0033 12.1223 12.1223 13.3130 13.3130 16.9544 16.9544 17.1543 17.1549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 1503 PWs) bands (ev): -5.5163 -5.5159 -5.4400 -5.4384 -4.5920 -4.5893 -4.5664 -4.5647 -4.3020 -4.2988 -2.4713 -2.4711 3.2641 3.2658 4.6628 4.6641 12.0465 12.0544 13.7514 13.7593 16.3959 16.4866 17.2590 17.2759 17.6604 17.7726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1299 ( 1496 PWs) bands (ev): -5.5162 -5.5160 -5.4273 -5.4198 -4.5886 -4.5756 -4.5625 -4.5612 -4.3044 -4.2989 -2.3647 -2.3597 1.8306 1.8360 6.8939 6.9091 12.1497 12.1774 13.6250 13.7688 14.3081 14.5090 16.5158 16.6573 16.8619 17.0118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.2598 ( 1506 PWs) bands (ev): -5.5160 -5.5160 -5.4101 -5.4065 -4.5785 -4.5751 -4.5568 -4.5516 -4.3070 -4.2990 -2.2278 -2.2261 1.0588 1.0603 9.8598 9.8675 10.8028 10.8263 12.4180 12.4303 13.7864 13.8024 15.9647 15.9852 17.5032 17.5425 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 0.4501 0.3181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1360-0.0000 ( 1510 PWs) bands (ev): -5.4786 -5.4785 -5.4198 -5.4174 -4.5948 -4.5919 -4.5647 -4.5625 -4.3312 -4.3276 -2.1572 -2.1571 3.5705 3.5726 5.0085 5.0100 10.7013 10.7017 12.4615 12.4638 15.9066 15.9154 16.8224 16.8251 18.0742 18.1035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1360 0.1299 ( 1506 PWs) bands (ev): -5.4776 -5.4773 -5.4113 -5.4028 -4.5941 -4.5813 -4.5600 -4.5579 -4.3337 -4.3282 -2.0457 -2.0403 2.1646 2.1705 7.1810 7.2110 10.7776 10.8521 12.5662 12.6029 14.1818 14.3517 15.3596 15.5204 17.0312 17.0491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1360-0.2598 ( 1500 PWs) bands (ev): -5.4767 -5.4767 -5.3974 -5.3936 -4.5842 -4.5828 -4.5535 -4.5509 -4.3362 -4.3288 -1.9032 -1.9021 1.3991 1.4007 10.0089 10.0267 10.5984 10.6642 11.5177 11.6108 12.8456 12.8652 14.4863 14.4998 16.3703 16.3736 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 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 = 0.1250 0.2720-0.0000 ( 1515 PWs) bands (ev): -5.4476 -5.4474 -5.3653 -5.3624 -4.5913 -4.5849 -4.5454 -4.5397 -4.3775 -4.3729 -1.2415 -1.2408 4.4554 4.4606 5.9528 5.9563 7.2845 7.2868 12.2880 12.2922 13.3796 13.3869 14.2901 14.2905 18.9966 19.0127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2720 0.1299 ( 1509 PWs) bands (ev): -5.4445 -5.4430 -5.3651 -5.3580 -4.5877 -4.5772 -4.5448 -4.5368 -4.3775 -4.3721 -1.1283 -1.1223 3.1581 3.1694 7.0084 7.1404 8.2342 8.4092 11.2435 11.3398 13.4354 13.4651 15.0031 15.1022 17.3275 17.4066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2720-0.2598 ( 1508 PWs) bands (ev): -5.4407 -5.4397 -5.3608 -5.3577 -4.5795 -4.5737 -4.5425 -4.5360 -4.3767 -4.3714 -0.9860 -0.9858 2.4259 2.4285 7.3682 7.3828 9.7680 9.8045 11.8664 11.9073 12.2781 12.3282 13.6561 13.6854 17.3235 17.3328 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 0.9986 0.9795 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4080-0.0000 ( 1502 PWs) bands (ev): -5.4401 -5.4396 -5.3498 -5.3472 -4.6093 -4.6040 -4.4912 -4.4869 -4.3801 -4.3750 0.0028 0.0044 4.2168 4.2234 6.5062 6.5158 7.1536 7.1580 9.2300 9.2345 12.0222 12.0251 14.4122 14.4175 18.9420 18.9623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4080 0.1299 ( 1517 PWs) bands (ev): -5.4383 -5.4357 -5.3520 -5.3469 -4.6072 -4.6004 -4.4926 -4.4848 -4.3747 -4.3706 0.0970 0.1040 4.2674 4.3499 4.9748 5.0979 7.9028 7.9864 9.8132 9.8839 13.4275 13.4710 14.4963 14.5506 17.8395 17.8710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9617 0.1224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4080-0.2598 ( 1518 PWs) bands (ev): -5.4352 -5.4333 -5.3516 -5.3494 -4.6030 -4.5987 -4.4924 -4.4851 -4.3685 -4.3657 0.2102 0.2128 4.0148 4.0219 4.8394 4.8487 7.2801 7.3073 12.3440 12.3841 13.4869 13.5777 14.6984 14.7953 17.1357 17.1773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 1497 PWs) bands (ev): -5.4612 -5.4593 -5.3642 -5.3631 -4.5892 -4.5873 -4.5520 -4.5505 -4.3784 -4.3750 -1.6441 -1.6437 4.0973 4.1006 5.4486 5.4507 8.5109 8.5135 13.9236 13.9461 14.5199 14.5253 16.2720 16.2758 17.3345 17.3800 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1299 ( 1498 PWs) bands (ev): -5.4583 -5.4552 -5.3590 -5.3558 -4.5861 -4.5794 -4.5461 -4.5438 -4.3800 -4.3738 -1.5405 -1.5377 2.6789 2.6846 7.6345 7.6527 8.6646 8.6696 12.9425 12.9623 14.3734 14.5126 15.2456 15.4349 17.6383 17.6891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2598 ( 1504 PWs) bands (ev): -5.4544 -5.4530 -5.3529 -5.3491 -4.5794 -4.5785 -4.5369 -4.5362 -4.3810 -4.3731 -1.4119 -1.4110 1.9241 1.9274 8.7570 8.7731 10.3919 10.4084 11.7940 11.7981 12.6015 12.6092 14.5174 14.5396 18.4166 18.4675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1360-0.0000 ( 1500 PWs) bands (ev): -5.4180 -5.4153 -5.3585 -5.3578 -4.5851 -4.5824 -4.5386 -4.5363 -4.4185 -4.4146 -1.3325 -1.3324 4.4069 4.4111 5.7916 5.7941 8.7908 8.7928 11.5745 11.5790 14.2584 14.2760 16.4652 16.4807 16.9826 17.0008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1360 0.1299 ( 1499 PWs) bands (ev): -5.4146 -5.4102 -5.3555 -5.3533 -4.5824 -4.5746 -4.5337 -4.5306 -4.4207 -4.4145 -1.2245 -1.2215 3.0123 3.0188 7.9173 7.9548 8.9356 8.9520 11.6726 11.7293 13.2561 13.2800 15.1041 15.3092 16.2673 16.4293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1360-0.2598 ( 1500 PWs) bands (ev): -5.4099 -5.4076 -5.3518 -5.3487 -4.5755 -4.5734 -4.5261 -4.5244 -4.4227 -4.4147 -1.0905 -1.0902 2.2620 2.2657 9.0020 9.0347 10.6031 10.6184 11.5830 11.5902 12.4375 12.4770 12.8967 12.9045 15.4082 15.4342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2720-0.0000 ( 1505 PWs) bands (ev): -5.3811 -5.3777 -5.3367 -5.3360 -4.5624 -4.5555 -4.4932 -4.4875 -4.4832 -4.4773 -0.4228 -0.4222 5.2906 5.3010 6.7254 6.7335 7.9920 7.9996 9.7713 9.7837 13.0990 13.1282 15.0174 15.0246 15.4995 15.5278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2720 0.1299 ( 1514 PWs) bands (ev): -5.3783 -5.3716 -5.3368 -5.3365 -4.5568 -4.5462 -4.4964 -4.4887 -4.4812 -4.4759 -0.3116 -0.3080 3.9988 4.0117 7.7139 7.8616 8.9362 9.1584 9.8980 9.9467 12.0808 12.1675 14.3278 14.3715 15.9730 16.0230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0471 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2720-0.2598 ( 1506 PWs) bands (ev): -5.3736 -5.3675 -5.3371 -5.3369 -4.5472 -4.5410 -4.4994 -4.4899 -4.4789 -4.4745 -0.1763 -0.1747 3.2764 3.2823 8.0270 8.0782 10.0088 10.0789 10.4761 10.5927 12.4113 12.5914 13.2485 13.2683 14.0093 14.0585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4080-0.0000 ( 1506 PWs) bands (ev): -5.3833 -5.3794 -5.3353 -5.3348 -4.5918 -4.5884 -4.4947 -4.4914 -4.3900 -4.3846 0.8212 0.8230 4.9871 4.9986 7.2830 7.3085 7.9229 7.9391 9.9574 9.9677 10.9343 10.9549 12.8044 12.8081 15.5120 15.5340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4080 0.1299 ( 1509 PWs) bands (ev): -5.3824 -5.3758 -5.3359 -5.3353 -4.5911 -4.5862 -4.4926 -4.4893 -4.3873 -4.3822 0.9167 0.9219 5.0480 5.1370 5.7527 5.8863 8.6801 8.7940 10.4386 10.5060 11.0366 11.1457 14.1822 14.2555 15.5309 15.5672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4080-0.2598 ( 1512 PWs) bands (ev): -5.3804 -5.3736 -5.3366 -5.3357 -4.5879 -4.5869 -4.4902 -4.4871 -4.3838 -4.3801 1.0272 1.0335 4.8312 4.8466 5.5729 5.5942 8.0849 8.1486 10.9612 10.9966 12.9043 13.0392 14.5615 14.5880 15.3518 15.4388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 1487 PWs) bands (ev): -5.4493 -5.4476 -5.3295 -5.3291 -4.6106 -4.6100 -4.4853 -4.4814 -4.3926 -4.3913 -0.3452 -0.3448 5.3853 5.3912 5.6010 5.6144 6.5302 6.5339 10.6232 10.6318 13.7908 13.7913 15.5508 15.5531 18.5944 18.6305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1299 ( 1499 PWs) bands (ev): -5.4463 -5.4438 -5.3290 -5.3277 -4.6082 -4.6053 -4.4853 -4.4788 -4.3855 -4.3814 -0.2647 -0.2634 4.0691 4.0753 5.6199 5.6236 8.4679 8.4762 10.1559 10.1613 15.2266 15.2623 15.4489 15.6207 16.4869 16.6874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.2598 ( 1510 PWs) bands (ev): -5.4428 -5.4408 -5.3282 -5.3267 -4.6046 -4.6022 -4.4849 -4.4771 -4.3744 -4.3737 -0.1694 -0.1687 3.3571 3.3620 5.7993 5.8054 8.7230 8.7368 12.2158 12.2160 13.0810 13.0940 15.5403 15.5765 17.8166 17.8592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1360-0.0000 ( 1501 PWs) bands (ev): -5.4155 -5.4132 -5.3271 -5.3270 -4.6026 -4.6025 -4.4886 -4.4846 -4.4052 -4.4036 -0.0370 -0.0367 5.7020 5.7080 5.8912 5.9055 6.8737 6.8779 10.9127 10.9239 12.7175 12.7178 14.0692 14.0716 18.1426 18.1999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1360 0.1299 ( 1495 PWs) bands (ev): -5.4125 -5.4092 -5.3272 -5.3264 -4.5999 -4.5976 -4.4913 -4.4855 -4.3965 -4.3945 0.0499 0.0513 4.3984 4.4057 5.9093 5.9146 8.7760 8.7946 10.4545 10.4648 12.7623 12.8359 15.5041 15.5324 16.4340 16.6245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1360-0.2598 ( 1502 PWs) bands (ev): -5.4089 -5.4061 -5.3269 -5.3261 -4.5960 -4.5942 -4.4939 -4.4864 -4.3868 -4.3857 0.1526 0.1538 3.6852 3.6908 6.0811 6.0897 9.0528 9.0711 12.3271 12.3375 12.7612 12.7785 13.6819 13.7302 16.6426 16.7068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2720-0.0000 ( 1499 PWs) bands (ev): -5.3825 -5.3794 -5.3348 -5.3346 -4.5860 -4.5817 -4.5233 -4.5213 -4.3412 -4.3403 0.8696 0.8698 6.5251 6.5293 6.7577 6.7651 7.8118 7.8184 9.2380 9.2381 11.6715 11.6942 14.7782 14.8179 14.9325 14.9472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2720 0.1299 ( 1496 PWs) bands (ev): -5.3806 -5.3765 -5.3353 -5.3345 -4.5869 -4.5819 -4.5188 -4.5143 -4.3396 -4.3380 0.9656 0.9678 5.3679 5.3831 6.6779 6.6976 8.9293 9.0887 9.8346 10.0707 11.2349 11.2923 13.6437 13.7489 15.5556 15.5671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2720-0.2598 ( 1500 PWs) bands (ev): -5.3784 -5.3740 -5.3352 -5.3350 -4.5881 -4.5821 -4.5118 -4.5094 -4.3375 -4.3360 1.0781 1.0815 4.6677 4.6771 6.8178 6.8463 9.3534 9.3946 9.8795 9.9658 12.1787 12.2329 14.1574 14.1904 14.4843 14.5162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1614 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4080-0.0000 ( 1511 PWs) bands (ev): -5.3835 -5.3799 -5.3600 -5.3595 -4.6310 -4.6271 -4.4945 -4.4925 -4.2332 -4.2315 2.1376 2.1385 6.1139 6.1160 7.6656 7.6915 8.5246 8.5559 9.0104 9.0248 11.0933 11.1395 12.8080 12.8583 13.9878 13.9891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4080 0.1299 ( 1501 PWs) bands (ev): -5.3829 -5.3788 -5.3601 -5.3590 -4.6337 -4.6283 -4.4878 -4.4847 -4.2334 -4.2316 2.2257 2.2311 6.2121 6.2865 6.9251 7.0562 7.8118 7.8424 9.7247 9.9784 11.1967 11.4645 12.9030 12.9705 13.9015 13.9284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4080-0.2598 ( 1500 PWs) bands (ev): -5.3821 -5.3780 -5.3595 -5.3592 -4.6362 -4.6296 -4.4805 -4.4773 -4.2337 -4.2317 2.3253 2.3360 6.1627 6.1694 6.5523 6.6016 7.9352 8.0117 9.1811 9.3328 11.5682 11.7144 13.7426 13.7499 14.7329 14.7433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 1500 PWs) bands (ev): -5.4469 -5.4469 -5.3337 -5.3337 -4.6282 -4.6282 -4.4719 -4.4719 -4.3493 -4.3493 0.6708 0.6708 3.8348 3.8348 7.1060 7.1060 7.3167 7.3167 8.2522 8.2522 12.6966 12.6966 16.1515 16.1515 19.6668 19.6668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1299 ( 1508 PWs) bands (ev): -5.4446 -5.4434 -5.3343 -5.3336 -4.6264 -4.6249 -4.4728 -4.4720 -4.3390 -4.3369 0.7088 0.7096 4.0273 4.0274 5.3579 5.3643 7.5193 7.5203 9.9883 10.0087 14.0213 14.0218 16.0023 16.1508 17.3862 17.6193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2598 ( 1484 PWs) bands (ev): -5.4412 -5.4412 -5.3342 -5.3342 -4.6232 -4.6232 -4.4728 -4.4728 -4.3261 -4.3261 0.7526 0.7526 4.2589 4.2589 4.7007 4.7007 6.9012 6.9012 12.9703 12.9703 14.0087 14.0087 16.1618 16.1618 16.4399 16.4399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1360 0.0000 ( 1510 PWs) bands (ev): -5.4160 -5.4160 -5.3336 -5.3336 -4.6236 -4.6236 -4.4884 -4.4884 -4.3395 -4.3395 0.9775 0.9775 4.1375 4.1375 7.4424 7.4424 7.6132 7.6132 8.5819 8.5819 12.9704 12.9704 13.4231 13.4231 17.6622 17.6622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1360 0.1299 ( 1496 PWs) bands (ev): -5.4137 -5.4125 -5.3344 -5.3337 -4.6217 -4.6205 -4.4897 -4.4886 -4.3303 -4.3300 1.0260 1.0267 4.3206 4.3207 5.6729 5.6803 7.8597 7.8612 10.2654 10.3061 13.4604 13.5532 14.2798 14.2812 17.2974 17.5881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1360-0.2598 ( 1504 PWs) bands (ev): -5.4103 -5.4103 -5.3345 -5.3345 -4.6187 -4.6187 -4.4899 -4.4899 -4.3204 -4.3204 1.0817 1.0817 4.5377 4.5377 5.0077 5.0077 7.2601 7.2601 13.0249 13.0249 13.5290 13.5290 14.6666 14.6666 16.6776 16.6777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2720 0.0000 ( 1488 PWs) bands (ev): -5.3856 -5.3856 -5.3509 -5.3509 -4.6208 -4.6208 -4.5102 -4.5102 -4.2578 -4.2578 1.8946 1.8946 4.9576 4.9576 8.3463 8.3463 8.5079 8.5079 9.4000 9.4000 9.9184 9.9184 13.7909 13.7909 14.5960 14.5960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2720 0.1299 ( 1498 PWs) bands (ev): -5.3842 -5.3833 -5.3517 -5.3508 -4.6216 -4.6211 -4.5066 -4.5043 -4.2553 -4.2545 1.9631 1.9632 5.1130 5.1131 6.6167 6.6300 8.7577 8.7649 9.8036 9.8962 11.1362 11.2772 14.3399 14.3431 14.6984 14.8337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9808 0.0536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2720-0.2598 ( 1492 PWs) bands (ev): -5.3819 -5.3819 -5.3516 -5.3516 -4.6219 -4.6219 -4.5006 -4.5006 -4.2519 -4.2519 2.0409 2.0409 5.2919 5.2919 5.9436 5.9436 8.2393 8.2393 10.0204 10.0204 12.8741 12.8741 14.6666 14.6666 15.2303 15.2303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4080 0.0000 ( 1514 PWs) bands (ev): -5.3935 -5.3935 -5.3777 -5.3777 -4.6599 -4.6599 -4.4814 -4.4814 -4.1422 -4.1422 3.2469 3.2469 5.8651 5.8651 7.0131 7.0131 9.4687 9.4687 10.0082 10.0082 10.2900 10.2900 12.7220 12.7220 13.0539 13.0539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4080 0.1299 ( 1502 PWs) bands (ev): -5.3934 -5.3931 -5.3777 -5.3766 -4.6621 -4.6610 -4.4752 -4.4746 -4.1423 -4.1419 3.3201 3.3222 5.9749 5.9780 7.1354 7.1461 8.1023 8.1487 9.6887 9.7032 11.0076 11.0270 12.7062 12.7089 13.2490 13.2967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4080-0.2598 ( 1484 PWs) bands (ev): -5.3931 -5.3931 -5.3765 -5.3765 -4.6632 -4.6632 -4.4684 -4.4684 -4.1420 -4.1420 3.4033 3.4033 6.0990 6.0990 7.2755 7.2755 7.4960 7.4960 9.4077 9.4077 10.5319 10.5319 12.6495 12.6495 14.3088 14.3088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.8571 ev ! total energy = -160.05178102 Ry Harris-Foulkes estimate = -160.05178101 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -53.48396402 Ry hartree contribution = 40.66795662 Ry xc contribution = -58.53394256 Ry ewald contribution = -88.70175913 Ry smearing contrib. (-TS) = -0.00007193 Ry convergence has been achieved in 10 iterations Writing output data file InSb.save init_run : 1.01s CPU 1.33s WALL ( 1 calls) electrons : 23.38s CPU 23.95s WALL ( 1 calls) Called by init_run: wfcinit : 0.69s CPU 0.76s WALL ( 1 calls) potinit : 0.03s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 19.53s CPU 19.77s WALL ( 11 calls) sum_band : 3.27s CPU 3.33s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.04s WALL ( 11 calls) newd : 0.55s CPU 0.56s WALL ( 11 calls) mix_rho : 0.03s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.06s WALL ( 1380 calls) cegterg : 18.72s CPU 18.92s WALL ( 660 calls) Called by sum_band: sum_band:bec : 0.31s CPU 0.31s WALL ( 660 calls) addusdens : 0.17s CPU 0.16s WALL ( 11 calls) Called by *egterg: h_psi : 13.61s CPU 14.32s WALL ( 2431 calls) s_psi : 1.00s CPU 1.04s WALL ( 2431 calls) g_psi : 0.01s CPU 0.02s WALL ( 1711 calls) cdiaghg : 2.91s CPU 2.95s WALL ( 2311 calls) cegterg:over : 0.47s CPU 0.46s WALL ( 1711 calls) cegterg:upda : 0.14s CPU 0.13s WALL ( 1711 calls) cegterg:last : 0.07s CPU 0.07s WALL ( 660 calls) Called by h_psi: h_psi:vloc : 12.53s CPU 13.20s WALL ( 2431 calls) h_psi:vnl : 1.07s CPU 1.11s WALL ( 2431 calls) add_vuspsi : 0.63s CPU 0.62s WALL ( 2431 calls) General routines calbec : 0.60s CPU 0.64s WALL ( 3091 calls) fft : 0.06s CPU 0.10s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 14.61s CPU 15.25s WALL ( 211332 calls) interpolate : 0.04s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 11.26s CPU 11.72s WALL ( 211755 calls) PWSCF : 27.29s CPU 29.45s WALL This run was terminated on: 14:26:31 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=