Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 76 51 14 4262 2337 338 Max 77 52 15 4271 2358 344 Sum 2753 1851 511 153543 84479 12291 bravais-lattice index = 14 lattice parameter (alat) = 8.6738 a.u. unit-cell volume = 2003.8634 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.673842 celldm(2)= 1.679303 celldm(3)= 1.828540 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 1.679303 0.000000 ) a(3) = ( 0.000000 0.000000 1.828540 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.595485 -0.000000 ) b(3) = ( 0.000000 0.000000 0.546884 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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) Ca 10.00 40.07800 Ca( 1.00) Ag 11.00 107.86820 Ag( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8396514 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9142702 ) isym = 3 inversion 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8396514 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9142702 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1822948), wk = 0.0444444 k( 3) = ( 0.0000000 0.1984951 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1984951 0.1822948), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1822948), wk = 0.0888889 k( 7) = ( 0.2000000 0.1984951 -0.0000000), wk = 0.0444444 k( 8) = ( 0.2000000 0.1984951 0.1822948), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1822948), wk = 0.0888889 k( 11) = ( 0.4000000 0.1984951 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 0.1984951 0.1822948), wk = 0.0888889 k( 13) = ( -0.2000000 0.1984951 0.0000000), wk = 0.0444444 k( 14) = ( -0.2000000 0.1984951 -0.1822948), wk = 0.0888889 k( 15) = ( -0.4000000 0.1984951 0.0000000), wk = 0.0444444 k( 16) = ( -0.4000000 0.1984951 -0.1822948), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0444444 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( -0.2000000 0.3333333 0.0000000), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 -0.0000000), wk = 0.0444444 k( 16) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 153543 G-vectors FFT dimensions: ( 45, 80, 90) Smooth grid: 84479 G-vectors FFT dimensions: ( 40, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.17 Mb ( 618, 124) NL pseudopotentials 1.92 Mb ( 309, 408) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4264) G-vector shells 0.02 Mb ( 2111) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.68 Mb ( 618, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.54 Mb ( 408, 2, 124) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 103.97665, renormalised to 104.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 56.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 7.99E-05, avg # of iterations = 10.1 total cpu time spent up to now is 40.9 secs total energy = -717.72446390 Ry Harris-Foulkes estimate = -717.74808114 Ry estimated scf accuracy < 0.07476782 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-05, avg # of iterations = 5.5 total cpu time spent up to now is 53.0 secs total energy = -717.72475626 Ry Harris-Foulkes estimate = -717.76189372 Ry estimated scf accuracy < 0.07228561 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-05, avg # of iterations = 2.7 total cpu time spent up to now is 62.4 secs total energy = -717.74415850 Ry Harris-Foulkes estimate = -717.74610312 Ry estimated scf accuracy < 0.00669688 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 6.44E-06, avg # of iterations = 11.9 total cpu time spent up to now is 80.0 secs total energy = -717.74564969 Ry Harris-Foulkes estimate = -717.74570473 Ry estimated scf accuracy < 0.00019586 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 5.3 total cpu time spent up to now is 92.7 secs total energy = -717.74572235 Ry Harris-Foulkes estimate = -717.74572716 Ry estimated scf accuracy < 0.00001280 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 4.2 total cpu time spent up to now is 105.8 secs total energy = -717.74572732 Ry Harris-Foulkes estimate = -717.74572906 Ry estimated scf accuracy < 0.00000432 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-09, avg # of iterations = 3.0 total cpu time spent up to now is 115.6 secs total energy = -717.74572807 Ry Harris-Foulkes estimate = -717.74572822 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-10, avg # of iterations = 4.4 total cpu time spent up to now is 129.0 secs total energy = -717.74572818 Ry Harris-Foulkes estimate = -717.74572819 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-11, avg # of iterations = 4.0 total cpu time spent up to now is 140.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10567 PWs) bands (ev): -32.4870 -32.4870 -32.4836 -32.4836 -32.4826 -32.4826 -32.4793 -32.4793 -13.7813 -13.7813 -13.7715 -13.7715 -13.7627 -13.7627 -13.7460 -13.7460 -13.4241 -13.4241 -13.4168 -13.4168 -13.3977 -13.3977 -13.3819 -13.3819 -13.3749 -13.3749 -13.3721 -13.3721 -13.3631 -13.3631 -13.3546 -13.3546 -1.4001 -1.4001 -0.5413 -0.5413 -0.5173 -0.5173 -0.5023 -0.5023 3.2716 3.2716 3.3009 3.3009 3.3594 3.3594 3.4200 3.4200 3.5034 3.5034 3.5675 3.5675 3.6243 3.6243 3.6576 3.6576 3.7076 3.7076 3.7700 3.7700 3.8489 3.8489 3.8568 3.8568 4.0494 4.0494 4.1692 4.1692 4.1989 4.1989 4.3134 4.3134 4.3577 4.3577 4.4584 4.4584 4.4838 4.4838 4.5234 4.5234 4.7485 4.7485 4.9152 4.9152 5.5207 5.5207 6.2589 6.2589 6.6975 6.6975 7.1370 7.1370 7.6468 7.6468 7.7819 7.7819 8.0090 8.0090 8.5368 8.5368 8.9700 8.9700 9.3891 9.3891 9.6248 9.6248 9.6642 9.6642 9.7130 9.7130 9.9629 9.9629 10.4574 10.4574 10.7217 10.7217 10.8914 10.8914 11.2194 11.2194 11.3877 11.3877 11.6393 11.6393 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1823 ( 10588 PWs) bands (ev): -32.4864 -32.4864 -32.4850 -32.4850 -32.4812 -32.4812 -32.4798 -32.4798 -13.7799 -13.7799 -13.7756 -13.7756 -13.7569 -13.7569 -13.7492 -13.7492 -13.4226 -13.4226 -13.4191 -13.4191 -13.3933 -13.3933 -13.3855 -13.3855 -13.3744 -13.3744 -13.3731 -13.3731 -13.3609 -13.3609 -13.3567 -13.3567 -1.2424 -1.2424 -0.8596 -0.8596 -0.4909 -0.4909 -0.4160 -0.4160 3.2684 3.2684 3.2842 3.2842 3.3483 3.3483 3.3665 3.3665 3.5237 3.5237 3.5589 3.5589 3.6409 3.6409 3.6619 3.6619 3.7352 3.7352 3.7663 3.7663 3.8848 3.8848 3.8975 3.8975 4.0675 4.0675 4.1632 4.1632 4.2344 4.2344 4.2922 4.2922 4.3695 4.3695 4.4358 4.4358 4.5327 4.5327 4.5601 4.5601 4.7096 4.7096 5.3384 5.3384 5.4790 5.4790 6.1380 6.1380 6.7320 6.7320 7.3243 7.3243 7.4292 7.4292 7.5884 7.5884 7.7214 7.7214 7.9306 7.9306 8.4336 8.4336 8.7108 8.7108 9.7236 9.7236 9.9534 9.9534 10.4655 10.4655 10.6501 10.6501 10.9412 10.9412 11.2530 11.2530 11.2806 11.2806 11.3388 11.3388 11.3495 11.3495 11.7133 11.7707 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1985-0.0000 ( 10580 PWs) bands (ev): -32.4859 -32.4859 -32.4837 -32.4837 -32.4825 -32.4825 -32.4804 -32.4804 -13.7761 -13.7761 -13.7671 -13.7671 -13.7642 -13.7642 -13.7518 -13.7518 -13.4152 -13.4152 -13.4082 -13.4082 -13.3992 -13.3992 -13.3888 -13.3888 -13.3815 -13.3815 -13.3779 -13.3779 -13.3608 -13.3608 -13.3565 -13.3565 -1.2194 -1.2194 -0.8067 -0.8067 -0.4945 -0.4945 -0.4743 -0.4743 3.2636 3.2636 3.2744 3.2744 3.3433 3.3433 3.3689 3.3689 3.4683 3.4683 3.4843 3.4843 3.6076 3.6076 3.6202 3.6202 3.6662 3.6662 3.7063 3.7063 3.8700 3.8700 3.8751 3.8751 4.1241 4.1241 4.1793 4.1793 4.2293 4.2293 4.3042 4.3042 4.4272 4.4272 4.4332 4.4332 4.4835 4.4835 4.5524 4.5524 4.7360 4.7360 4.8719 4.8719 5.6929 5.6929 6.5765 6.5765 7.1833 7.1833 7.3299 7.3299 7.5373 7.5373 7.9355 7.9355 8.0588 8.0588 8.3567 8.3567 8.4709 8.4709 8.9704 8.9704 9.4928 9.4928 9.6421 9.6421 9.8199 9.8199 10.4906 10.4906 10.6946 10.6946 10.7306 10.7306 10.7739 10.7739 11.1906 11.1906 11.3218 11.3218 11.3774 11.3774 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1985 0.1823 ( 10563 PWs) bands (ev): -32.4855 -32.4855 -32.4845 -32.4845 -32.4817 -32.4817 -32.4807 -32.4807 -13.7747 -13.7747 -13.7711 -13.7711 -13.7593 -13.7593 -13.7539 -13.7539 -13.4137 -13.4137 -13.4105 -13.4105 -13.3956 -13.3956 -13.3904 -13.3904 -13.3810 -13.3810 -13.3792 -13.3792 -13.3600 -13.3600 -13.3579 -13.3579 -1.0829 -1.0829 -0.8009 -0.8009 -0.6474 -0.6474 -0.5135 -0.5135 3.2600 3.2600 3.2696 3.2696 3.3197 3.3197 3.3364 3.3364 3.4783 3.4783 3.4870 3.4870 3.6182 3.6182 3.6408 3.6408 3.6572 3.6572 3.6899 3.6899 3.8316 3.8316 3.8530 3.8530 4.1453 4.1453 4.1790 4.1790 4.2426 4.2426 4.2749 4.2749 4.3970 4.3970 4.4191 4.4191 4.4881 4.4881 4.5241 4.5241 5.1012 5.1012 5.3823 5.3823 5.8842 5.8842 6.2580 6.2580 6.9087 6.9087 7.1659 7.1659 7.3759 7.3759 7.5067 7.5067 7.9206 7.9206 8.2143 8.2143 8.2410 8.2410 8.5521 8.5521 9.7412 9.7412 9.9547 9.9547 10.3933 10.3933 10.5117 10.5117 10.9021 10.9021 10.9912 10.9912 11.1015 11.1015 11.2093 11.2093 11.3360 11.3360 11.3591 11.3592 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 10559 PWs) bands (ev): -32.4864 -32.4864 -32.4837 -32.4837 -32.4821 -32.4821 -32.4794 -32.4794 -13.7812 -13.7812 -13.7731 -13.7731 -13.7629 -13.7629 -13.7493 -13.7493 -13.4233 -13.4233 -13.4193 -13.4193 -13.3947 -13.3947 -13.3862 -13.3862 -13.3788 -13.3788 -13.3709 -13.3709 -13.3683 -13.3683 -13.3580 -13.3580 -1.2042 -1.2042 -0.4835 -0.4835 -0.4579 -0.4579 -0.4464 -0.4464 3.2714 3.2714 3.3602 3.3602 3.4280 3.4280 3.4556 3.4556 3.5444 3.5444 3.6123 3.6123 3.6412 3.6412 3.6617 3.6617 3.7434 3.7434 3.8415 3.8415 3.8564 3.8564 3.9435 3.9435 4.0870 4.0870 4.1434 4.1434 4.1660 4.1660 4.2935 4.2935 4.3379 4.3379 4.4372 4.4372 4.4804 4.4804 4.4905 4.4905 4.9018 4.9018 5.1025 5.1025 5.5163 5.5163 5.8851 5.8851 6.4400 6.4400 6.6927 6.6927 6.7910 6.7910 7.2772 7.2772 7.3376 7.3376 7.9159 7.9159 8.3112 8.3112 8.6543 8.6543 9.9556 9.9556 9.9637 9.9637 10.4657 10.4657 10.6379 10.6379 10.7153 10.7153 10.9938 10.9938 11.4466 11.4466 11.4708 11.4708 11.5151 11.5151 11.6644 11.6647 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1823 ( 10553 PWs) bands (ev): -32.4859 -32.4859 -32.4848 -32.4848 -32.4810 -32.4810 -32.4799 -32.4799 -13.7799 -13.7799 -13.7762 -13.7762 -13.7584 -13.7584 -13.7520 -13.7520 -13.4223 -13.4223 -13.4201 -13.4201 -13.3932 -13.3932 -13.3882 -13.3882 -13.3787 -13.3787 -13.3715 -13.3715 -13.3656 -13.3656 -13.3597 -13.3597 -1.0650 -1.0650 -0.7367 -0.7367 -0.4416 -0.4416 -0.3797 -0.3797 3.2921 3.2921 3.3396 3.3396 3.3747 3.3747 3.4386 3.4386 3.5460 3.5460 3.5861 3.5861 3.6575 3.6575 3.6844 3.6844 3.7250 3.7250 3.8349 3.8349 3.8668 3.8668 3.9898 3.9898 4.0837 4.0837 4.1393 4.1393 4.1930 4.1930 4.2577 4.2577 4.3181 4.3181 4.3644 4.3644 4.5054 4.5054 4.5977 4.5977 4.9036 4.9036 5.5194 5.5194 5.6154 5.6154 5.9251 5.9251 6.2257 6.2257 6.3768 6.3768 7.0209 7.0209 7.2196 7.2196 7.4306 7.4306 7.5938 7.5938 8.0594 8.0594 8.3207 8.3207 9.8849 9.8849 10.3320 10.3320 10.4774 10.4774 10.7605 10.7605 10.9553 10.9553 11.2433 11.2433 11.3384 11.3385 11.5314 11.5315 11.5510 11.5511 11.6339 11.6339 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1985-0.0000 ( 10558 PWs) bands (ev): -32.4853 -32.4853 -32.4832 -32.4832 -32.4826 -32.4826 -32.4805 -32.4805 -13.7761 -13.7761 -13.7674 -13.7674 -13.7660 -13.7660 -13.7547 -13.7547 -13.4142 -13.4142 -13.4109 -13.4109 -13.3964 -13.3964 -13.3927 -13.3927 -13.3842 -13.3842 -13.3772 -13.3772 -13.3658 -13.3658 -13.3607 -13.3607 -1.0469 -1.0469 -0.6978 -0.6978 -0.4399 -0.4399 -0.4246 -0.4246 3.2415 3.2415 3.3237 3.3237 3.4090 3.4090 3.4352 3.4352 3.4950 3.4950 3.5392 3.5392 3.6324 3.6324 3.6873 3.6873 3.7242 3.7242 3.7668 3.7668 3.8782 3.8782 3.9403 3.9403 4.1042 4.1042 4.1531 4.1531 4.1988 4.1988 4.3101 4.3101 4.3307 4.3307 4.4138 4.4138 4.4684 4.4684 4.5549 4.5549 4.8323 4.8323 4.9155 4.9155 5.8558 5.8558 6.0901 6.0901 6.6264 6.6264 6.7221 6.7221 7.2319 7.2319 7.4107 7.4107 7.5298 7.5298 7.7967 7.7967 8.0554 8.0554 8.1926 8.1926 9.9508 9.9508 10.1254 10.1254 10.4700 10.4700 10.4941 10.4941 10.7582 10.7582 10.8877 10.8877 10.9366 10.9366 11.3129 11.3129 11.5004 11.5005 11.6713 11.6713 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1985 0.1823 ( 10561 PWs) bands (ev): -32.4850 -32.4850 -32.4841 -32.4841 -32.4817 -32.4817 -32.4808 -32.4808 -13.7749 -13.7749 -13.7715 -13.7715 -13.7613 -13.7613 -13.7566 -13.7566 -13.4135 -13.4135 -13.4117 -13.4117 -13.3955 -13.3955 -13.3931 -13.3931 -13.3833 -13.3833 -13.3788 -13.3788 -13.3646 -13.3646 -13.3618 -13.3618 -0.9280 -0.9280 -0.6899 -0.6899 -0.5643 -0.5643 -0.4560 -0.4560 3.2642 3.2642 3.3246 3.3246 3.3784 3.3784 3.4243 3.4243 3.4762 3.4762 3.5121 3.5121 3.6329 3.6329 3.6769 3.6769 3.7080 3.7080 3.7474 3.7474 3.8665 3.8665 3.9140 3.9140 4.1324 4.1324 4.1725 4.1725 4.2159 4.2159 4.2421 4.2421 4.3311 4.3311 4.3603 4.3603 4.4463 4.4463 4.5008 4.5008 5.1431 5.1431 5.4416 5.4416 5.8467 5.8467 6.0740 6.0740 6.5575 6.5575 6.6695 6.6695 6.8939 6.8939 7.2176 7.2176 7.4422 7.4422 7.7779 7.7779 7.9488 7.9488 8.2153 8.2153 9.9356 9.9356 10.2822 10.2822 10.3655 10.3655 10.4809 10.4809 10.7166 10.7166 11.0984 11.0984 11.1421 11.1421 11.3539 11.3539 11.5328 11.5328 11.7337 11.7338 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 10544 PWs) bands (ev): -32.4852 -32.4852 -32.4842 -32.4842 -32.4810 -32.4810 -32.4799 -32.4799 -13.7800 -13.7800 -13.7768 -13.7768 -13.7618 -13.7618 -13.7566 -13.7566 -13.4230 -13.4230 -13.4225 -13.4225 -13.3896 -13.3896 -13.3884 -13.3884 -13.3864 -13.3864 -13.3797 -13.3797 -13.3681 -13.3681 -13.3640 -13.3640 -0.7563 -0.7563 -0.4457 -0.4457 -0.3784 -0.3784 -0.3606 -0.3606 3.2990 3.2990 3.4246 3.4246 3.4837 3.4837 3.5248 3.5248 3.5902 3.5902 3.6296 3.6296 3.7383 3.7383 3.7976 3.7976 3.8389 3.8389 3.8835 3.8835 3.9224 3.9224 3.9923 3.9923 4.0665 4.0665 4.1363 4.1363 4.2261 4.2261 4.2364 4.2364 4.2853 4.2853 4.3771 4.3771 4.4978 4.4978 4.5489 4.5489 4.9625 4.9625 5.0022 5.0022 5.4786 5.4786 5.7125 5.7125 5.7663 5.7663 5.8373 5.8373 6.3878 6.3878 6.8110 6.8110 7.1247 7.1247 7.2598 7.2598 7.6785 7.6785 7.8924 7.8924 9.8847 9.8847 10.1429 10.1429 10.3519 10.3519 10.8289 10.8289 11.0211 11.0211 11.1552 11.1552 11.2848 11.2848 11.5045 11.5046 11.5428 11.5428 11.7343 11.7343 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1823 ( 10553 PWs) bands (ev): -32.4850 -32.4850 -32.4845 -32.4845 -32.4806 -32.4806 -32.4801 -32.4801 -13.7794 -13.7794 -13.7778 -13.7778 -13.7605 -13.7605 -13.7579 -13.7579 -13.4226 -13.4226 -13.4221 -13.4221 -13.3942 -13.3942 -13.3922 -13.3922 -13.3812 -13.3812 -13.3755 -13.3755 -13.3686 -13.3686 -13.3651 -13.3651 -0.6794 -0.6794 -0.5249 -0.5249 -0.3691 -0.3691 -0.3588 -0.3588 3.3562 3.3562 3.4618 3.4618 3.4913 3.4913 3.5235 3.5235 3.5714 3.5714 3.6089 3.6089 3.6717 3.6717 3.7744 3.7744 3.8143 3.8143 3.8469 3.8469 3.9155 3.9155 3.9625 3.9625 4.0216 4.0216 4.1061 4.1061 4.1876 4.1876 4.2152 4.2152 4.2750 4.2750 4.3047 4.3047 4.5008 4.5008 4.5378 4.5378 4.8119 4.8119 4.9790 4.9790 5.6000 5.6000 5.8585 5.8585 5.9583 5.9583 6.3104 6.3104 6.4399 6.4399 6.8110 6.8110 7.1377 7.1377 7.4588 7.4588 7.5450 7.5450 7.8451 7.8451 9.3031 9.3031 9.6582 9.6582 10.3829 10.3829 10.7883 10.7883 10.9037 10.9037 11.0179 11.0179 11.0742 11.0742 11.5279 11.5279 11.9322 11.9322 11.9573 11.9574 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2498 0.2498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1985-0.0000 ( 10527 PWs) bands (ev): -32.4842 -32.4842 -32.4831 -32.4831 -32.4820 -32.4820 -32.4810 -32.4810 -13.7748 -13.7748 -13.7712 -13.7712 -13.7657 -13.7657 -13.7611 -13.7611 -13.4142 -13.4142 -13.4140 -13.4140 -13.3973 -13.3973 -13.3954 -13.3954 -13.3842 -13.3842 -13.3771 -13.3771 -13.3736 -13.3736 -13.3686 -13.3686 -0.6640 -0.6640 -0.4776 -0.4776 -0.4164 -0.4164 -0.3703 -0.3703 3.2650 3.2650 3.3527 3.3527 3.4283 3.4283 3.4902 3.4902 3.6290 3.6290 3.6384 3.6384 3.7059 3.7059 3.7439 3.7439 3.8181 3.8181 3.8629 3.8629 3.9220 3.9220 3.9478 3.9478 4.1144 4.1144 4.1327 4.1327 4.2209 4.2209 4.2461 4.2461 4.2821 4.2821 4.3710 4.3710 4.4714 4.4714 4.5873 4.5873 4.9532 4.9532 5.1471 5.1471 5.3322 5.3322 5.3918 5.3918 6.0360 6.0360 6.3773 6.3773 6.6984 6.6984 6.7658 6.7658 6.9332 6.9332 7.4653 7.4653 7.5249 7.5249 7.8128 7.8128 10.1006 10.1006 10.3403 10.3403 10.4076 10.4076 10.4725 10.4725 10.7519 10.7519 10.9930 10.9930 11.2396 11.2396 11.3285 11.3285 11.9682 11.9682 12.0831 12.0831 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1985 0.1823 ( 10552 PWs) bands (ev): -32.4840 -32.4840 -32.4835 -32.4835 -32.4816 -32.4816 -32.4812 -32.4812 -13.7742 -13.7742 -13.7725 -13.7725 -13.7643 -13.7643 -13.7621 -13.7621 -13.4144 -13.4144 -13.4141 -13.4141 -13.3977 -13.3977 -13.3963 -13.3963 -13.3827 -13.3827 -13.3785 -13.3785 -13.3717 -13.3717 -13.3690 -13.3690 -0.6028 -0.6028 -0.4893 -0.4893 -0.4337 -0.4337 -0.3904 -0.3904 3.3307 3.3307 3.4125 3.4125 3.4613 3.4613 3.4911 3.4911 3.5664 3.5664 3.5905 3.5905 3.6770 3.6770 3.7098 3.7098 3.8106 3.8106 3.8214 3.8214 3.8923 3.8923 3.9208 3.9208 4.1018 4.1018 4.1387 4.1387 4.1918 4.1918 4.2244 4.2244 4.2743 4.2743 4.3231 4.3231 4.4517 4.4517 4.4820 4.4820 4.8649 4.8649 5.0780 5.0780 5.2875 5.2875 5.4564 5.4564 6.3791 6.3791 6.6175 6.6175 6.8705 6.8705 7.0097 7.0097 7.2342 7.2342 7.4301 7.4301 7.6287 7.6287 7.8026 7.8026 9.4983 9.4983 9.8615 9.8615 10.1925 10.1925 10.3846 10.3846 10.4273 10.4273 10.6481 10.6481 11.3075 11.3075 11.3329 11.3329 11.8100 11.8100 12.0440 12.0441 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1985 0.0000 ( 10558 PWs) bands (ev): -32.4853 -32.4853 -32.4832 -32.4832 -32.4826 -32.4826 -32.4805 -32.4805 -13.7761 -13.7761 -13.7674 -13.7674 -13.7660 -13.7660 -13.7547 -13.7547 -13.4142 -13.4142 -13.4109 -13.4109 -13.3964 -13.3964 -13.3927 -13.3927 -13.3842 -13.3842 -13.3772 -13.3772 -13.3658 -13.3658 -13.3607 -13.3607 -1.0469 -1.0469 -0.6978 -0.6978 -0.4399 -0.4399 -0.4246 -0.4246 3.2415 3.2415 3.3237 3.3237 3.4090 3.4090 3.4352 3.4352 3.4950 3.4950 3.5392 3.5392 3.6324 3.6324 3.6873 3.6873 3.7242 3.7242 3.7668 3.7668 3.8782 3.8782 3.9403 3.9403 4.1042 4.1042 4.1531 4.1531 4.1988 4.1988 4.3101 4.3101 4.3307 4.3307 4.4138 4.4138 4.4684 4.4684 4.5549 4.5549 4.8323 4.8323 4.9155 4.9155 5.8558 5.8558 6.0901 6.0901 6.6264 6.6264 6.7221 6.7221 7.2319 7.2319 7.4107 7.4107 7.5298 7.5298 7.7967 7.7967 8.0554 8.0554 8.1926 8.1926 9.9508 9.9508 10.1254 10.1254 10.4700 10.4700 10.4941 10.4941 10.7582 10.7583 10.8877 10.8877 10.9366 10.9366 11.3129 11.3129 11.5004 11.5005 11.6713 11.6713 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1985-0.1823 ( 10561 PWs) bands (ev): -32.4850 -32.4850 -32.4841 -32.4841 -32.4817 -32.4817 -32.4808 -32.4808 -13.7749 -13.7749 -13.7715 -13.7715 -13.7613 -13.7613 -13.7566 -13.7566 -13.4135 -13.4135 -13.4117 -13.4117 -13.3955 -13.3955 -13.3931 -13.3931 -13.3833 -13.3833 -13.3788 -13.3788 -13.3646 -13.3646 -13.3618 -13.3618 -0.9280 -0.9280 -0.6899 -0.6899 -0.5643 -0.5643 -0.4560 -0.4560 3.2642 3.2642 3.3246 3.3246 3.3784 3.3784 3.4243 3.4243 3.4762 3.4762 3.5121 3.5121 3.6329 3.6329 3.6769 3.6769 3.7080 3.7080 3.7474 3.7474 3.8665 3.8665 3.9140 3.9140 4.1324 4.1324 4.1725 4.1725 4.2159 4.2159 4.2421 4.2421 4.3311 4.3311 4.3603 4.3603 4.4463 4.4463 4.5008 4.5008 5.1431 5.1431 5.4416 5.4416 5.8467 5.8467 6.0740 6.0740 6.5575 6.5575 6.6695 6.6695 6.8939 6.8939 7.2176 7.2176 7.4422 7.4422 7.7779 7.7779 7.9488 7.9488 8.2153 8.2153 9.9356 9.9356 10.2822 10.2822 10.3655 10.3655 10.4809 10.4809 10.7166 10.7166 11.0984 11.0984 11.1421 11.1421 11.3539 11.3539 11.5328 11.5328 11.7338 11.7338 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1985 0.0000 ( 10527 PWs) bands (ev): -32.4842 -32.4842 -32.4831 -32.4831 -32.4820 -32.4820 -32.4810 -32.4810 -13.7748 -13.7748 -13.7712 -13.7712 -13.7657 -13.7657 -13.7611 -13.7611 -13.4142 -13.4142 -13.4140 -13.4140 -13.3973 -13.3973 -13.3954 -13.3954 -13.3842 -13.3842 -13.3771 -13.3771 -13.3736 -13.3736 -13.3686 -13.3686 -0.6640 -0.6640 -0.4776 -0.4776 -0.4164 -0.4164 -0.3703 -0.3703 3.2650 3.2650 3.3527 3.3527 3.4283 3.4283 3.4902 3.4902 3.6290 3.6290 3.6384 3.6384 3.7059 3.7059 3.7439 3.7439 3.8181 3.8181 3.8629 3.8629 3.9220 3.9220 3.9478 3.9478 4.1144 4.1144 4.1327 4.1327 4.2209 4.2209 4.2461 4.2461 4.2821 4.2821 4.3710 4.3710 4.4714 4.4714 4.5873 4.5873 4.9532 4.9532 5.1471 5.1471 5.3322 5.3322 5.3918 5.3918 6.0360 6.0360 6.3773 6.3773 6.6984 6.6984 6.7658 6.7658 6.9332 6.9332 7.4653 7.4653 7.5249 7.5249 7.8128 7.8128 10.1006 10.1006 10.3403 10.3403 10.4076 10.4076 10.4725 10.4725 10.7519 10.7519 10.9930 10.9930 11.2396 11.2396 11.3285 11.3285 11.9682 11.9682 12.0831 12.0831 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1985-0.1823 ( 10552 PWs) bands (ev): -32.4840 -32.4840 -32.4835 -32.4835 -32.4816 -32.4816 -32.4812 -32.4812 -13.7742 -13.7742 -13.7725 -13.7725 -13.7643 -13.7643 -13.7621 -13.7621 -13.4144 -13.4144 -13.4141 -13.4141 -13.3977 -13.3977 -13.3963 -13.3963 -13.3827 -13.3827 -13.3785 -13.3785 -13.3717 -13.3717 -13.3690 -13.3690 -0.6028 -0.6028 -0.4893 -0.4893 -0.4337 -0.4337 -0.3904 -0.3904 3.3307 3.3307 3.4125 3.4125 3.4613 3.4613 3.4911 3.4911 3.5664 3.5664 3.5905 3.5905 3.6770 3.6770 3.7098 3.7098 3.8106 3.8106 3.8214 3.8214 3.8923 3.8923 3.9208 3.9208 4.1018 4.1018 4.1387 4.1387 4.1918 4.1918 4.2244 4.2244 4.2743 4.2743 4.3231 4.3231 4.4517 4.4517 4.4820 4.4820 4.8649 4.8649 5.0780 5.0780 5.2875 5.2875 5.4564 5.4564 6.3791 6.3791 6.6175 6.6175 6.8705 6.8705 7.0097 7.0097 7.2342 7.2342 7.4301 7.4301 7.6287 7.6287 7.8026 7.8026 9.4983 9.4983 9.8615 9.8615 10.1925 10.1925 10.3846 10.3846 10.4273 10.4273 10.6481 10.6481 11.3075 11.3075 11.3329 11.3329 11.8100 11.8100 12.0440 12.0440 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.2882 ev ! total energy = -717.74572819 Ry Harris-Foulkes estimate = -717.74572819 Ry estimated scf accuracy < 8.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -201.81852441 Ry hartree contribution = 162.50958122 Ry xc contribution = -187.29878168 Ry ewald contribution = -491.13790315 Ry smearing contrib. (-TS) = -0.00010017 Ry convergence has been achieved in 9 iterations Writing output data file CaAgSb.save init_run : 3.76s CPU 4.07s WALL ( 1 calls) electrons : 128.09s CPU 131.49s WALL ( 1 calls) Called by init_run: wfcinit : 3.12s CPU 3.30s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 113.57s CPU 114.88s WALL ( 10 calls) sum_band : 12.34s CPU 13.37s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.07s WALL ( 10 calls) newd : 2.22s CPU 3.33s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.38s WALL ( 336 calls) cegterg : 106.73s CPU 107.90s WALL ( 160 calls) Called by sum_band: sum_band:bec : 2.34s CPU 2.29s WALL ( 160 calls) addusdens : 1.45s CPU 2.42s WALL ( 10 calls) Called by *egterg: h_psi : 51.69s CPU 52.21s WALL ( 1128 calls) s_psi : 9.44s CPU 9.37s WALL ( 1128 calls) g_psi : 0.16s CPU 0.16s WALL ( 952 calls) cdiaghg : 32.67s CPU 33.16s WALL ( 1096 calls) cegterg:over : 5.85s CPU 5.83s WALL ( 952 calls) cegterg:upda : 5.22s CPU 5.29s WALL ( 952 calls) cegterg:last : 1.92s CPU 1.91s WALL ( 176 calls) cdiaghg:chol : 2.03s CPU 2.09s WALL ( 1096 calls) cdiaghg:inve : 1.54s CPU 1.57s WALL ( 1096 calls) cdiaghg:para : 2.86s CPU 2.88s WALL ( 2192 calls) Called by h_psi: h_psi:vloc : 35.29s CPU 35.68s WALL ( 1128 calls) h_psi:vnl : 16.19s CPU 16.30s WALL ( 1128 calls) add_vuspsi : 8.73s CPU 8.76s WALL ( 1128 calls) General routines calbec : 9.67s CPU 9.81s WALL ( 1288 calls) fft : 0.33s CPU 0.32s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 37.69s CPU 38.18s WALL ( 293912 calls) interpolate : 0.06s CPU 0.06s WALL ( 80 calls) Parallel routines fft_scatter : 15.08s CPU 15.17s WALL ( 294296 calls) PWSCF : 2m17.54s CPU 2m24.42s WALL This run was terminated on: 19:15:56 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=