Program PWSCF v.5.1.1 starts on 16Jul2015 at 14:47:49 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 4 675 365 64 Max 21 14 5 680 384 70 Sum 615 421 137 21627 12019 2153 bravais-lattice index = 14 lattice parameter (alat) = 5.5274 a.u. unit-cell volume = 340.0483 (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)= 5.527449 celldm(2)= 1.048547 celldm(3)= 1.920342 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 1.048547 0.000000 ) a(3) = ( 0.000000 0.000000 1.920342 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.953701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.520741 ) 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 0.1301852), wk = 0.0089286 k( 3) = ( 0.0000000 0.0000000 -0.2603703), wk = 0.0044643 k( 4) = ( 0.0000000 0.1362430 -0.0000000), wk = 0.0089286 k( 5) = ( 0.0000000 0.1362430 0.1301852), wk = 0.0178571 k( 6) = ( 0.0000000 0.1362430 -0.2603703), wk = 0.0089286 k( 7) = ( 0.0000000 0.2724859 -0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 0.2724859 0.1301852), wk = 0.0178571 k( 9) = ( 0.0000000 0.2724859 -0.2603703), wk = 0.0089286 k( 10) = ( 0.0000000 0.4087289 -0.0000000), wk = 0.0089286 k( 11) = ( 0.0000000 0.4087289 0.1301852), wk = 0.0178571 k( 12) = ( 0.0000000 0.4087289 -0.2603703), wk = 0.0089286 k( 13) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0089286 k( 14) = ( 0.1250000 -0.0000000 0.1301852), wk = 0.0178571 k( 15) = ( 0.1250000 -0.0000000 -0.2603703), wk = 0.0089286 k( 16) = ( 0.1250000 0.1362430 -0.0000000), wk = 0.0178571 k( 17) = ( 0.1250000 0.1362430 0.1301852), wk = 0.0357143 k( 18) = ( 0.1250000 0.1362430 -0.2603703), wk = 0.0178571 k( 19) = ( 0.1250000 0.2724859 -0.0000000), wk = 0.0178571 k( 20) = ( 0.1250000 0.2724859 0.1301852), wk = 0.0357143 k( 21) = ( 0.1250000 0.2724859 -0.2603703), wk = 0.0178571 k( 22) = ( 0.1250000 0.4087289 -0.0000000), wk = 0.0178571 k( 23) = ( 0.1250000 0.4087289 0.1301852), wk = 0.0357143 k( 24) = ( 0.1250000 0.4087289 -0.2603703), wk = 0.0178571 k( 25) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0089286 k( 26) = ( 0.2500000 -0.0000000 0.1301852), wk = 0.0178571 k( 27) = ( 0.2500000 -0.0000000 -0.2603703), wk = 0.0089286 k( 28) = ( 0.2500000 0.1362430 -0.0000000), wk = 0.0178571 k( 29) = ( 0.2500000 0.1362430 0.1301852), wk = 0.0357143 k( 30) = ( 0.2500000 0.1362430 -0.2603703), wk = 0.0178571 k( 31) = ( 0.2500000 0.2724859 -0.0000000), wk = 0.0178571 k( 32) = ( 0.2500000 0.2724859 0.1301852), wk = 0.0357143 k( 33) = ( 0.2500000 0.2724859 -0.2603703), wk = 0.0178571 k( 34) = ( 0.2500000 0.4087289 -0.0000000), wk = 0.0178571 k( 35) = ( 0.2500000 0.4087289 0.1301852), wk = 0.0357143 k( 36) = ( 0.2500000 0.4087289 -0.2603703), wk = 0.0178571 k( 37) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0089286 k( 38) = ( 0.3750000 -0.0000000 0.1301852), wk = 0.0178571 k( 39) = ( 0.3750000 -0.0000000 -0.2603703), wk = 0.0089286 k( 40) = ( 0.3750000 0.1362430 -0.0000000), wk = 0.0178571 k( 41) = ( 0.3750000 0.1362430 0.1301852), wk = 0.0357143 k( 42) = ( 0.3750000 0.1362430 -0.2603703), wk = 0.0178571 k( 43) = ( 0.3750000 0.2724859 -0.0000000), wk = 0.0178571 k( 44) = ( 0.3750000 0.2724859 0.1301852), wk = 0.0357143 k( 45) = ( 0.3750000 0.2724859 -0.2603703), wk = 0.0178571 k( 46) = ( 0.3750000 0.4087289 -0.0000000), wk = 0.0178571 k( 47) = ( 0.3750000 0.4087289 0.1301852), wk = 0.0357143 k( 48) = ( 0.3750000 0.4087289 -0.2603703), wk = 0.0178571 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0044643 k( 50) = ( -0.5000000 0.0000000 0.1301852), wk = 0.0089286 k( 51) = ( -0.5000000 0.0000000 -0.2603703), wk = 0.0044643 k( 52) = ( -0.5000000 0.1362430 0.0000000), wk = 0.0089286 k( 53) = ( -0.5000000 0.1362430 0.1301852), wk = 0.0178571 k( 54) = ( -0.5000000 0.1362430 -0.2603703), wk = 0.0089286 k( 55) = ( -0.5000000 0.2724859 0.0000000), wk = 0.0089286 k( 56) = ( -0.5000000 0.2724859 0.1301852), wk = 0.0178571 k( 57) = ( -0.5000000 0.2724859 -0.2603703), wk = 0.0089286 k( 58) = ( -0.5000000 0.4087289 0.0000000), wk = 0.0089286 k( 59) = ( -0.5000000 0.4087289 0.1301852), wk = 0.0178571 k( 60) = ( -0.5000000 0.4087289 -0.2603703), 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: 21627 G-vectors FFT dimensions: ( 27, 30, 54) Smooth grid: 12019 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 ( 680) G-vector shells 0.00 Mb ( 346) 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 3.3 secs per-process dynamical memory: 41.6 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.58E-05, avg # of iterations = 4.5 total cpu time spent up to now is 8.4 secs total energy = -160.05808221 Ry Harris-Foulkes estimate = -160.06026980 Ry estimated scf accuracy < 0.01040600 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.78E-05, avg # of iterations = 1.1 total cpu time spent up to now is 10.0 secs total energy = -160.05773049 Ry Harris-Foulkes estimate = -160.05847984 Ry estimated scf accuracy < 0.00362042 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-05, avg # of iterations = 2.4 total cpu time spent up to now is 11.9 secs total energy = -160.05814052 Ry Harris-Foulkes estimate = -160.05814172 Ry estimated scf accuracy < 0.00040296 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-06, avg # of iterations = 3.2 total cpu time spent up to now is 13.7 secs total energy = -160.05818038 Ry Harris-Foulkes estimate = -160.05817053 Ry estimated scf accuracy < 0.00003633 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.02E-07, avg # of iterations = 2.2 total cpu time spent up to now is 15.5 secs total energy = -160.05818477 Ry Harris-Foulkes estimate = -160.05818391 Ry estimated scf accuracy < 0.00000558 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.10E-08, avg # of iterations = 2.3 total cpu time spent up to now is 17.4 secs total energy = -160.05818518 Ry Harris-Foulkes estimate = -160.05818608 Ry estimated scf accuracy < 0.00000164 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.11E-09, avg # of iterations = 2.0 total cpu time spent up to now is 19.3 secs total energy = -160.05818561 Ry Harris-Foulkes estimate = -160.05818561 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.12E-10, avg # of iterations = 2.8 total cpu time spent up to now is 21.4 secs total energy = -160.05818566 Ry Harris-Foulkes estimate = -160.05818570 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.47E-10, avg # of iterations = 2.0 total cpu time spent up to now is 23.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1493 PWs) bands (ev): -5.5565 -5.5565 -5.4212 -5.4212 -4.5757 -4.5757 -4.5339 -4.5339 -4.2521 -4.2521 -2.7431 -2.7431 2.9709 2.9709 4.4557 4.4557 13.1794 13.1794 14.7586 14.7586 16.5908 16.5908 16.8607 16.8607 18.6824 18.6824 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 0.1302 ( 1502 PWs) bands (ev): -5.5559 -5.5556 -5.4131 -5.4071 -4.5757 -4.5673 -4.5295 -4.5285 -4.2528 -4.2523 -2.6286 -2.6258 1.5894 1.5931 6.6267 6.6357 13.1444 13.2943 13.8734 14.0669 14.9788 14.9959 16.7947 16.8283 18.2836 18.2875 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 0.0000-0.2604 ( 1474 PWs) bands (ev): -5.5551 -5.5551 -5.3992 -5.3992 -4.5682 -4.5682 -4.5230 -4.5230 -4.2531 -4.2531 -2.4842 -2.4842 0.8286 0.8286 9.5621 9.5621 10.5328 10.5328 13.4258 13.4258 15.1441 15.1441 17.1585 17.1585 17.4357 17.4357 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 0.1362-0.0000 ( 1498 PWs) bands (ev): -5.5220 -5.5220 -5.3970 -5.3970 -4.5792 -4.5792 -4.5360 -4.5360 -4.2765 -4.2765 -2.4260 -2.4260 3.2648 3.2648 4.8333 4.8333 10.4103 10.4103 14.9455 14.9455 15.7150 15.7150 16.1661 16.1661 19.0856 19.0858 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 0.1362 0.1302 ( 1505 PWs) bands (ev): -5.5207 -5.5204 -5.3930 -5.3865 -4.5825 -4.5728 -4.5326 -4.5316 -4.2781 -4.2771 -2.3013 -2.2980 1.9281 1.9322 6.9158 6.9342 10.5281 10.5764 13.6450 13.7585 15.0723 15.1154 15.3397 15.3852 19.1332 19.1366 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 0.1362-0.2604 ( 1518 PWs) bands (ev): -5.5192 -5.5192 -5.3826 -5.3826 -4.5762 -4.5762 -4.5279 -4.5279 -4.2786 -4.2786 -2.1453 -2.1453 1.1738 1.1738 9.6879 9.6879 10.2825 10.2825 11.3669 11.3669 14.1860 14.1860 15.3941 15.3941 19.3023 19.3026 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 0.2725-0.0000 ( 1512 PWs) bands (ev): -5.4796 -5.4796 -5.3535 -5.3535 -4.5621 -4.5621 -4.5362 -4.5362 -4.3128 -4.3128 -1.4962 -1.4962 4.0783 4.0783 5.8937 5.8937 7.0471 7.0471 12.0393 12.0393 13.4138 13.4138 15.9869 15.9869 19.7588 19.7590 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 0.2725 0.1302 ( 1514 PWs) bands (ev): -5.4776 -5.4773 -5.3570 -5.3508 -4.5644 -4.5547 -4.5379 -4.5364 -4.3131 -4.3115 -1.3595 -1.3555 2.9392 2.9472 6.6420 6.7110 8.1570 8.2581 10.8256 10.8926 14.3263 14.3565 16.1101 16.1192 17.4764 17.4784 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 0.2725-0.2604 ( 1516 PWs) bands (ev): -5.4754 -5.4754 -5.3544 -5.3544 -4.5564 -4.5564 -4.5386 -4.5386 -4.3117 -4.3117 -1.1914 -1.1914 2.2283 2.2283 7.0032 7.0032 9.3070 9.3070 11.6429 11.6429 12.0967 12.0967 16.2086 16.2086 19.3166 19.3166 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 0.4087-0.0000 ( 1518 PWs) bands (ev): -5.4634 -5.4634 -5.3475 -5.3475 -4.5795 -4.5795 -4.4851 -4.4851 -4.3131 -4.3131 -0.2057 -0.2057 3.6836 3.6836 6.4193 6.4193 7.4336 7.4336 8.8791 8.8791 10.8781 10.8781 17.0047 17.0047 21.0825 21.0825 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 0.4087 0.1302 ( 1514 PWs) bands (ev): -5.4624 -5.4614 -5.3538 -5.3490 -4.5808 -4.5771 -4.4887 -4.4833 -4.3107 -4.3099 -0.0737 -0.0690 3.8331 3.8662 4.9821 5.0445 7.4176 7.4654 9.8087 9.8514 12.5208 12.5472 17.0454 17.0466 18.1121 18.1273 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 0.8929 0.2650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4087-0.2604 ( 1536 PWs) bands (ev): -5.4605 -5.4605 -5.3554 -5.3554 -4.5782 -4.5782 -4.4869 -4.4869 -4.3073 -4.3073 0.0821 0.0821 3.9682 3.9682 4.3999 4.3999 6.6869 6.6869 12.0285 12.0285 13.4307 13.4307 17.0412 17.0412 17.1573 17.1573 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): -5.5036 -5.5033 -5.4034 -5.4023 -4.5731 -4.5728 -4.5442 -4.5434 -4.2913 -4.2894 -2.4658 -2.4657 3.2390 3.2401 4.7358 4.7366 12.0144 12.0215 13.5484 13.5557 16.7689 16.8836 17.0991 17.1169 17.6587 17.7893 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 0.1302 ( 1500 PWs) bands (ev): -5.5036 -5.5034 -5.3948 -5.3897 -4.5740 -4.5681 -4.5383 -4.5354 -4.2932 -4.2898 -2.3502 -2.3480 1.8673 1.8711 6.8958 6.9048 12.1158 12.1369 13.5648 13.6734 14.2334 14.3762 16.5255 16.5964 17.1801 17.2574 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 = 0.1250-0.0000-0.2604 ( 1510 PWs) bands (ev): -5.5036 -5.5035 -5.3831 -5.3808 -4.5709 -4.5685 -4.5308 -4.5275 -4.2951 -4.2901 -2.2065 -2.2055 1.1099 1.1109 9.7872 9.7921 10.7972 10.8126 12.3780 12.3864 13.8057 13.8161 15.9259 15.9389 17.5196 17.5453 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 0.9757 0.9657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1362-0.0000 ( 1512 PWs) bands (ev): -5.4602 -5.4600 -5.3901 -5.3887 -4.5756 -4.5755 -4.5418 -4.5415 -4.3202 -4.3179 -2.1492 -2.1491 3.5347 3.5361 5.1117 5.1126 10.6468 10.6479 12.4190 12.4214 15.9242 15.9268 16.4466 16.4553 17.9789 18.0006 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 0.1362 0.1302 ( 1507 PWs) bands (ev): -5.4599 -5.4597 -5.3849 -5.3790 -4.5794 -4.5724 -4.5366 -4.5340 -4.3223 -4.3189 -2.0247 -2.0221 2.2065 2.2107 7.1846 7.2034 10.7540 10.8059 12.5295 12.5573 14.0224 14.1162 15.4523 15.5396 16.9754 16.9869 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 0.1362-0.2604 ( 1500 PWs) bands (ev): -5.4595 -5.4595 -5.3759 -5.3734 -4.5769 -4.5753 -4.5300 -4.5279 -4.3244 -4.3200 -1.8707 -1.8701 1.4555 1.4567 9.9090 9.9198 10.5117 10.5478 11.6054 11.6601 12.7973 12.8115 14.4579 14.4668 16.3356 16.3373 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 0.0052 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2725-0.0000 ( 1516 PWs) bands (ev): -5.4173 -5.4172 -5.3532 -5.3513 -4.5636 -4.5596 -4.5306 -4.5269 -4.3619 -4.3591 -1.2210 -1.2204 4.3489 4.3521 6.1667 6.1689 7.3106 7.3118 12.2305 12.2342 13.3720 13.3824 13.7692 13.7746 18.8356 18.8436 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 0.2725 0.1302 ( 1512 PWs) bands (ev): -5.4153 -5.4144 -5.3555 -5.3501 -4.5634 -4.5561 -4.5313 -4.5264 -4.3617 -4.3585 -1.0856 -1.0823 3.2168 3.2251 6.9047 6.9761 8.4159 8.5212 11.0915 11.1611 13.4284 13.4515 14.6716 14.7330 17.5715 17.6251 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 0.2725-0.2604 ( 1512 PWs) bands (ev): -5.4128 -5.4122 -5.3544 -5.3523 -4.5591 -4.5559 -4.5312 -4.5272 -4.3610 -4.3580 -0.9206 -0.9205 2.5087 2.5105 7.2567 7.2657 9.5482 9.5691 11.9076 11.9320 12.3592 12.3925 13.6097 13.6306 17.3175 17.3240 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 0.4087-0.0000 ( 1503 PWs) bands (ev): -5.4096 -5.4092 -5.3443 -5.3427 -4.5858 -4.5828 -4.4758 -4.4732 -4.3548 -4.3518 0.0693 0.0706 3.9432 3.9473 6.6865 6.6907 7.7025 7.7041 9.1575 9.1613 11.1574 11.1599 14.4833 14.4870 18.6147 18.6232 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 0.4087 0.1302 ( 1519 PWs) bands (ev): -5.4091 -5.4069 -5.3484 -5.3450 -4.5859 -4.5813 -4.4787 -4.4739 -4.3508 -4.3485 0.1995 0.2036 4.0944 4.1291 5.2554 5.3207 7.6839 7.7386 10.0862 10.1333 12.7976 12.8251 14.5449 14.5674 18.3001 18.3314 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 0.4087-0.2604 ( 1524 PWs) bands (ev): -5.4073 -5.4057 -5.3506 -5.3494 -4.5839 -4.5817 -4.4804 -4.4759 -4.3467 -4.3452 0.3508 0.3527 4.2398 4.2445 4.6608 4.6652 6.9545 6.9733 12.2864 12.3114 13.6635 13.7388 14.6259 14.7067 17.2429 17.2701 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): -5.4493 -5.4484 -5.3356 -5.3345 -4.5741 -4.5738 -4.5220 -4.5217 -4.3676 -4.3655 -1.6407 -1.6405 4.0713 4.0735 5.5170 5.5182 8.4959 8.4983 13.8413 13.8683 14.3505 14.3615 16.2468 16.2493 17.7628 17.8026 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 0.1302 ( 1500 PWs) bands (ev): -5.4487 -5.4467 -5.3309 -5.3284 -4.5746 -4.5712 -4.5139 -4.5135 -4.3688 -4.3648 -1.5304 -1.5292 2.7107 2.7147 7.6368 7.6477 8.6451 8.6486 12.9052 12.9211 14.3159 14.4217 15.1680 15.3025 17.8002 17.8655 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 = 0.2500-0.0000-0.2604 ( 1512 PWs) bands (ev): -5.4471 -5.4464 -5.3257 -5.3230 -4.5725 -4.5719 -4.5054 -4.5049 -4.3695 -4.3645 -1.3961 -1.3956 1.9686 1.9708 8.7383 8.7482 10.3337 10.3443 11.7771 11.7805 12.5668 12.5715 14.5341 14.5483 18.4385 18.4739 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 0.1362-0.0000 ( 1500 PWs) bands (ev): -5.4039 -5.4025 -5.3327 -5.3318 -4.5676 -4.5675 -4.5095 -4.5093 -4.4082 -4.4057 -1.3263 -1.3262 4.3707 4.3735 5.8900 5.8915 8.7831 8.7855 11.4927 11.4978 14.2418 14.2524 16.4271 16.4399 16.9566 16.9663 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 0.1362 0.1302 ( 1502 PWs) bands (ev): -5.4035 -5.4006 -5.3295 -5.3274 -4.5694 -4.5651 -4.5026 -4.5019 -4.4102 -4.4063 -1.2085 -1.2071 3.0496 3.0542 7.9216 7.9451 8.9227 8.9334 11.6365 11.6759 13.2220 13.2371 14.9913 15.1131 16.3120 16.4043 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 0.1362-0.2604 ( 1506 PWs) bands (ev): -5.4017 -5.4005 -5.3259 -5.3234 -4.5671 -4.5669 -4.4947 -4.4947 -4.4121 -4.4071 -1.0652 -1.0650 2.3124 2.3149 8.9802 9.0008 10.5114 10.5217 11.5316 11.5359 12.4489 12.4742 12.8838 12.8884 15.3728 15.3899 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 0.2725-0.0000 ( 1513 PWs) bands (ev): -5.3601 -5.3577 -5.3216 -5.3213 -4.5350 -4.5317 -4.4757 -4.4737 -4.4672 -4.4627 -0.4033 -0.4027 5.1849 5.1913 6.9325 6.9377 8.0261 8.0294 9.7498 9.7563 13.1450 13.1649 14.5133 14.5160 15.2987 15.3195 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 0.9984 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2725 0.1302 ( 1516 PWs) bands (ev): -5.3603 -5.3554 -5.3211 -5.3208 -4.5349 -4.5278 -4.4769 -4.4744 -4.4646 -4.4606 -0.2746 -0.2726 4.0541 4.0636 7.6191 7.6997 9.0939 9.2295 9.9080 9.9432 11.9714 12.0326 14.3386 14.3718 15.5502 15.5849 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 0.0056 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2725-0.2604 ( 1506 PWs) bands (ev): -5.3587 -5.3552 -5.3205 -5.3201 -4.5302 -4.5293 -4.4776 -4.4747 -4.4617 -4.4585 -0.1204 -0.1193 3.3548 3.3589 7.9178 7.9481 9.9976 10.0276 10.3007 10.3516 12.6371 12.7559 13.2577 13.2760 13.8949 13.9356 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 0.4087-0.0000 ( 1508 PWs) bands (ev): -5.3654 -5.3625 -5.3220 -5.3219 -4.5763 -4.5752 -4.4625 -4.4615 -4.3733 -4.3698 0.8892 0.8909 4.7164 4.7236 7.4608 7.4727 8.4570 8.4662 9.8430 9.8438 11.0663 11.0734 11.9824 11.9829 15.1506 15.1622 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 0.4001 0.3860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4087 0.1302 ( 1513 PWs) bands (ev): -5.3670 -5.3620 -5.3220 -5.3217 -4.5784 -4.5748 -4.4603 -4.4591 -4.3719 -4.3685 1.0136 1.0170 4.8687 4.9065 6.0397 6.1116 8.4322 8.5039 10.6873 10.7542 11.1421 11.2610 13.5879 13.6471 15.2920 15.3117 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 0.4087-0.2604 ( 1514 PWs) bands (ev): -5.3673 -5.3632 -5.3218 -5.3216 -4.5784 -4.5766 -4.4580 -4.4569 -4.3698 -4.3676 1.1558 1.1602 5.0551 5.0637 5.4009 5.4090 7.7362 7.7793 11.0204 11.0427 13.0379 13.1307 14.5889 14.6094 15.2804 15.3427 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 ( 1492 PWs) bands (ev): -5.4362 -5.4353 -5.3074 -5.3069 -4.5927 -4.5924 -4.4694 -4.4668 -4.3701 -4.3692 -0.3524 -0.3523 5.3777 5.3814 5.5885 5.5976 6.5961 6.5985 10.5873 10.5935 13.7683 13.7687 15.3474 15.3484 18.9551 19.0092 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 0.1302 ( 1500 PWs) bands (ev): -5.4353 -5.4333 -5.3065 -5.3054 -4.5922 -4.5900 -4.4696 -4.4653 -4.3625 -4.3592 -0.2651 -0.2646 4.0944 4.0988 5.6214 5.6240 8.4761 8.4807 10.1223 10.1260 15.1848 15.1982 15.4267 15.5243 16.4188 16.5574 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 = 0.3750-0.0000-0.2604 ( 1516 PWs) bands (ev): -5.4335 -5.4325 -5.3053 -5.3041 -4.5904 -4.5891 -4.4695 -4.4646 -4.3517 -4.3511 -0.1625 -0.1621 3.3897 3.3930 5.7961 5.7999 8.7234 8.7324 12.1356 12.1358 13.0681 13.0773 15.5502 15.5739 17.8045 17.8344 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 0.1362-0.0000 ( 1506 PWs) bands (ev): -5.4005 -5.3992 -5.3069 -5.3066 -4.5819 -4.5819 -4.4812 -4.4786 -4.3778 -4.3768 -0.0417 -0.0417 5.7037 5.7085 5.8665 5.8773 6.9710 6.9737 10.8628 10.8712 12.6462 12.6469 14.0538 14.0555 18.0807 18.1283 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 0.1362 0.1302 ( 1498 PWs) bands (ev): -5.3997 -5.3972 -5.3064 -5.3056 -4.5810 -4.5790 -4.4840 -4.4803 -4.3692 -4.3676 0.0547 0.0554 4.4306 4.4358 5.9152 5.9187 8.7857 8.7969 10.4277 10.4349 12.7220 12.7732 15.4991 15.5189 16.2506 16.3663 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 0.1362-0.2604 ( 1504 PWs) bands (ev): -5.3978 -5.3963 -5.3057 -5.3048 -4.5788 -4.5776 -4.4867 -4.4819 -4.3597 -4.3591 0.1681 0.1688 3.7235 3.7273 6.0795 6.0850 9.0525 9.0646 12.2484 12.2546 12.7340 12.7480 13.6418 13.6754 16.6202 16.6654 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 0.2725-0.0000 ( 1501 PWs) bands (ev): -5.3670 -5.3651 -5.3172 -5.3172 -4.5695 -4.5668 -4.5016 -4.5006 -4.3224 -4.3220 0.8767 0.8771 6.5547 6.5575 6.6700 6.6759 8.0221 8.0265 9.2130 9.2146 11.6116 11.6259 14.7491 14.7961 14.8909 14.9029 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 0.2725 0.1302 ( 1498 PWs) bands (ev): -5.3669 -5.3639 -5.3170 -5.3165 -4.5712 -4.5679 -4.4995 -4.4955 -4.3199 -4.3190 0.9900 0.9913 5.4231 5.4346 6.7009 6.7146 8.8216 8.8997 10.0032 10.1350 11.2736 11.3151 13.4820 13.5596 15.4204 15.4306 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 0.2725-0.2604 ( 1504 PWs) bands (ev): -5.3659 -5.3636 -5.3165 -5.3162 -4.5729 -4.5689 -4.4946 -4.4931 -4.3169 -4.3161 1.1226 1.1248 4.7326 4.7390 6.8169 6.8355 9.2809 9.3072 9.8359 9.8918 12.2190 12.2550 13.9947 14.0168 14.4900 14.5120 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 0.5299 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4087-0.0000 ( 1513 PWs) bands (ev): -5.3742 -5.3722 -5.3393 -5.3393 -4.6223 -4.6200 -4.4560 -4.4550 -4.2205 -4.2195 2.1903 2.1914 5.8970 5.9003 7.7370 7.7522 8.6382 8.6496 9.5461 9.5480 10.9987 11.0265 12.5258 12.5540 13.1636 13.1650 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 0.4087 0.1302 ( 1505 PWs) bands (ev): -5.3749 -5.3725 -5.3391 -5.3381 -4.6247 -4.6214 -4.4511 -4.4488 -4.2206 -4.2195 2.3093 2.3133 6.0341 6.0699 7.1937 7.2755 7.8562 7.8805 9.5283 9.6793 11.6384 11.8612 12.5210 12.6402 14.0448 14.0766 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 0.4087-0.2604 ( 1502 PWs) bands (ev): -5.3752 -5.3732 -5.3383 -5.3375 -4.6269 -4.6228 -4.4453 -4.4436 -4.2207 -4.2194 2.4447 2.4524 6.2638 6.3120 6.4577 6.4909 7.9828 8.0261 8.8586 8.9510 11.9538 12.0473 13.6614 13.6662 14.3873 14.3945 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): -5.4340 -5.4340 -5.3128 -5.3128 -4.6093 -4.6093 -4.4645 -4.4645 -4.3208 -4.3208 0.6447 0.6447 3.8628 3.8628 7.1761 7.1761 7.2580 7.2580 8.2482 8.2482 12.6695 12.6695 15.9284 15.9284 19.9140 19.9140 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 0.1302 ( 1514 PWs) bands (ev): -5.4335 -5.4319 -5.3128 -5.3123 -4.6088 -4.6074 -4.4657 -4.4652 -4.3108 -4.3089 0.6938 0.6940 4.0474 4.0475 5.3781 5.3827 7.5244 7.5251 9.9654 9.9779 13.9916 13.9919 15.9294 16.0392 17.3240 17.4893 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 0.0000-0.2604 ( 1488 PWs) bands (ev): -5.4315 -5.4315 -5.3123 -5.3123 -4.6070 -4.6070 -4.4664 -4.4664 -4.2986 -4.2986 0.7496 0.7496 4.2686 4.2686 4.7166 4.7166 6.9185 6.9185 12.8795 12.8795 14.0046 14.0046 16.1501 16.1501 16.4195 16.4195 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 0.1362 0.0000 ( 1522 PWs) bands (ev): -5.4014 -5.4014 -5.3142 -5.3142 -4.6021 -4.6021 -4.4845 -4.4845 -4.3112 -4.3112 0.9525 0.9525 4.1744 4.1744 7.5143 7.5143 7.5806 7.5806 8.5668 8.5668 12.9433 12.9433 13.3216 13.3216 17.6532 17.6532 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 0.1362 0.1302 ( 1500 PWs) bands (ev): -5.4009 -5.3992 -5.3143 -5.3138 -4.6012 -4.6002 -4.4867 -4.4855 -4.3023 -4.3016 1.0156 1.0158 4.3463 4.3465 5.7019 5.7073 7.8626 7.8635 10.2575 10.2836 13.4063 13.4699 14.2401 14.2406 17.1511 17.3360 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 0.1362-0.2604 ( 1508 PWs) bands (ev): -5.3988 -5.3988 -5.3140 -5.3140 -4.5994 -4.5994 -4.4877 -4.4877 -4.2925 -4.2925 1.0875 1.0875 4.5488 4.5488 5.0276 5.0276 7.2834 7.2834 12.9486 12.9486 13.5481 13.5481 14.5267 14.5267 16.6159 16.6159 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 0.2725 0.0000 ( 1488 PWs) bands (ev): -5.3717 -5.3717 -5.3327 -5.3327 -4.6042 -4.6042 -4.4920 -4.4920 -4.2386 -4.2386 1.8757 1.8757 5.0285 5.0285 8.3592 8.3592 8.5981 8.5981 9.3198 9.3198 9.8869 9.8869 13.7649 13.7649 14.6994 14.6994 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 0.0259 0.0259 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2725 0.1302 ( 1500 PWs) bands (ev): -5.3718 -5.3703 -5.3327 -5.3321 -4.6051 -4.6051 -4.4904 -4.4875 -4.2354 -4.2349 1.9693 1.9694 5.1603 5.1604 6.6786 6.6888 8.7400 8.7451 9.7121 9.7663 11.2742 11.3666 14.2287 14.2324 14.4303 14.5242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2725-0.2604 ( 1496 PWs) bands (ev): -5.3705 -5.3705 -5.3321 -5.3321 -4.6060 -4.6060 -4.4860 -4.4860 -4.2315 -4.2315 2.0768 2.0768 5.3082 5.3082 5.9802 5.9802 8.2862 8.2862 9.9296 9.9296 12.8683 12.8683 14.5973 14.5973 14.8839 14.8839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4087 0.0000 ( 1518 PWs) bands (ev): -5.3869 -5.3869 -5.3552 -5.3552 -4.6505 -4.6505 -4.4473 -4.4473 -4.1294 -4.1294 3.2573 3.2573 6.0037 6.0037 6.8725 6.8725 9.5382 9.5382 10.1214 10.1214 10.2946 10.2946 12.6626 12.6626 13.5207 13.5207 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 0.4087 0.1302 ( 1504 PWs) bands (ev): -5.3874 -5.3868 -5.3551 -5.3540 -4.6523 -4.6516 -4.4429 -4.4413 -4.1292 -4.1288 3.3823 3.3838 6.0598 6.0614 6.9892 6.9911 8.2870 8.3153 9.5750 9.5864 11.0389 11.0516 12.8741 12.8768 13.0751 13.1076 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 0.4087-0.2604 ( 1484 PWs) bands (ev): -5.3873 -5.3873 -5.3539 -5.3539 -4.6534 -4.6534 -4.4370 -4.4370 -4.1285 -4.1285 3.5274 3.5274 6.1186 6.1186 7.1320 7.1320 7.5643 7.5643 9.5220 9.5220 10.4161 10.4161 12.5800 12.5800 14.0467 14.0467 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 9.8375 ev ! total energy = -160.05818570 Ry Harris-Foulkes estimate = -160.05818568 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -53.12012032 Ry hartree contribution = 40.48454011 Ry xc contribution = -58.51528517 Ry ewald contribution = -88.90725795 Ry smearing contrib. (-TS) = -0.00006237 Ry convergence has been achieved in 9 iterations Writing output data file InSb.save init_run : 0.77s CPU 1.21s WALL ( 1 calls) electrons : 19.58s CPU 20.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.60s WALL ( 1 calls) potinit : 0.02s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 16.30s CPU 16.50s WALL ( 10 calls) sum_band : 2.74s CPU 2.79s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.05s WALL ( 10 calls) newd : 0.47s CPU 0.49s WALL ( 10 calls) mix_rho : 0.02s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.05s WALL ( 1260 calls) cegterg : 15.57s CPU 15.74s WALL ( 600 calls) Called by sum_band: sum_band:bec : 0.27s CPU 0.27s WALL ( 600 calls) addusdens : 0.16s CPU 0.16s WALL ( 10 calls) Called by *egterg: h_psi : 10.82s CPU 11.67s WALL ( 2279 calls) s_psi : 0.79s CPU 0.85s WALL ( 2279 calls) g_psi : 0.01s CPU 0.02s WALL ( 1619 calls) cdiaghg : 2.09s CPU 2.63s WALL ( 2159 calls) cegterg:over : 0.78s CPU 0.39s WALL ( 1619 calls) cegterg:upda : 0.05s CPU 0.07s WALL ( 1619 calls) cegterg:last : 0.04s CPU 0.04s WALL ( 601 calls) Called by h_psi: h_psi:vloc : 10.01s CPU 10.81s WALL ( 2279 calls) h_psi:vnl : 0.80s CPU 0.84s WALL ( 2279 calls) add_vuspsi : 0.52s CPU 0.51s WALL ( 2279 calls) General routines calbec : 0.39s CPU 0.44s WALL ( 2879 calls) fft : 0.10s CPU 0.14s WALL ( 304 calls) ffts : 0.01s CPU 0.02s WALL ( 80 calls) fftw : 11.76s CPU 12.51s WALL ( 192724 calls) interpolate : 0.03s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 9.23s CPU 9.54s WALL ( 193108 calls) PWSCF : 22.96s CPU 25.66s WALL This run was terminated on: 14:48:15 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=