Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 3:55 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 94 39 10 8056 2172 304 Max 95 40 11 8063 2204 313 Sum 6799 2857 777 580199 157663 22263 bravais-lattice index = 14 lattice parameter (alat) = 8.9006 a.u. unit-cell volume = 2127.6326 (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 = 67.0000 Ry charge density cutoff = 639.0000 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)= 8.900609 celldm(2)= 1.687898 celldm(3)= 1.787686 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 1.687898 0.000000 ) a(3) = ( 0.000000 0.000000 1.787686 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.592453 -0.000000 ) b(3) = ( 0.000000 0.000000 0.559382 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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: /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. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Sb 5.00 121.76000 Sb( 1.00) Na 9.00 22.98980 Na( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 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 0.1864608), wk = 0.0444444 k( 3) = ( 0.0000000 0.1974843 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1974843 0.1864608), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1864608), wk = 0.0888889 k( 7) = ( 0.2000000 0.1974843 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1974843 0.1864608), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1864608), wk = 0.0888889 k( 11) = ( 0.4000000 0.1974843 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1974843 0.1864608), wk = 0.0888889 k( 13) = ( 0.0000000 0.1974843 -0.1864608), wk = 0.0444444 k( 14) = ( -0.2000000 0.1974843 -0.1864608), wk = 0.0888889 k( 15) = ( -0.4000000 0.1974843 -0.1864608), 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 = 0.0444444 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 = 0.0888889 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 = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 580199 G-vectors FFT dimensions: ( 72, 125, 135) Smooth grid: 157663 G-vectors FFT dimensions: ( 48, 80, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.10 Mb ( 580, 124) NL pseudopotentials 1.45 Mb ( 290, 328) Each V/rho on FFT grid 0.27 Mb ( 18000) Each G-vector array 0.06 Mb ( 8058) G-vector shells 0.03 Mb ( 4076) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.39 Mb ( 580, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.24 Mb ( 328, 2, 124) Arrays for rho mixing 2.20 Mb ( 18000, 8) Initial potential from superposition of free atoms starting charge 103.95704, renormalised to 104.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 72.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 5.5 total cpu time spent up to now is 38.0 secs total energy = -870.64029276 Ry Harris-Foulkes estimate = -870.74678197 Ry estimated scf accuracy < 0.18392716 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 3.7 total cpu time spent up to now is 54.7 secs total energy = -870.67032660 Ry Harris-Foulkes estimate = -870.71201831 Ry estimated scf accuracy < 0.06885538 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-05, avg # of iterations = 3.4 total cpu time spent up to now is 70.2 secs total energy = -870.68963196 Ry Harris-Foulkes estimate = -870.69384527 Ry estimated scf accuracy < 0.00849826 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-06, avg # of iterations = 3.0 total cpu time spent up to now is 83.6 secs total energy = -870.69158751 Ry Harris-Foulkes estimate = -870.69172381 Ry estimated scf accuracy < 0.00045265 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-07, avg # of iterations = 3.3 total cpu time spent up to now is 96.5 secs total energy = -870.69168196 Ry Harris-Foulkes estimate = -870.69169020 Ry estimated scf accuracy < 0.00002240 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 4.0 total cpu time spent up to now is 112.8 secs total energy = -870.69169287 Ry Harris-Foulkes estimate = -870.69169414 Ry estimated scf accuracy < 0.00000304 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-09, avg # of iterations = 3.1 total cpu time spent up to now is 126.6 secs total energy = -870.69169347 Ry Harris-Foulkes estimate = -870.69169393 Ry estimated scf accuracy < 0.00000113 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 3.1 total cpu time spent up to now is 138.8 secs total energy = -870.69169372 Ry Harris-Foulkes estimate = -870.69169374 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-11, avg # of iterations = 3.1 total cpu time spent up to now is 153.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19701 PWs) bands (ev): -46.2016 -46.2016 -46.2015 -46.2015 -46.2011 -46.2011 -46.2009 -46.2009 -18.2502 -18.2502 -18.2489 -18.2489 -18.2457 -18.2457 -18.2440 -18.2440 -18.0759 -18.0759 -18.0753 -18.0753 -18.0709 -18.0709 -18.0681 -18.0681 -18.0673 -18.0673 -18.0650 -18.0650 -18.0633 -18.0633 -18.0626 -18.0626 -3.7034 -3.7034 -3.5022 -3.5022 -3.4073 -3.4073 -3.3738 -3.3738 -2.8806 -2.8806 -2.8749 -2.8749 -2.8220 -2.8220 -2.7984 -2.7984 -2.7684 -2.7684 -2.6128 -2.6128 -2.6060 -2.6060 -2.3585 -2.3585 -2.2342 -2.2342 -2.2200 -2.2200 -2.1519 -2.1519 -2.1372 -2.1372 -2.0980 -2.0980 -2.0928 -2.0928 -2.0742 -2.0742 -2.0537 -2.0537 -2.0195 -2.0195 -1.6679 -1.6679 -1.5225 -1.5225 -1.3891 -1.3891 1.4572 1.4572 1.8513 1.8513 2.9604 2.9604 3.5081 3.5081 3.9147 3.9147 4.4071 4.4071 5.4118 5.4118 5.5751 5.5751 5.7913 5.7913 6.0353 6.0353 6.6378 6.6378 6.6474 6.6474 6.6980 6.6980 6.7114 6.7114 7.1333 7.1333 8.3808 8.3808 9.0044 9.0044 9.7313 9.7313 9.7533 9.7533 9.8852 9.8852 10.2926 10.2928 10.3682 10.3690 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 0.9314 0.9314 0.8699 0.8699 0.1402 0.1402 0.0574 0.0574 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 0.1865 ( 19724 PWs) bands (ev): -46.2016 -46.2016 -46.2015 -46.2015 -46.2011 -46.2011 -46.2010 -46.2010 -18.2500 -18.2500 -18.2493 -18.2493 -18.2453 -18.2453 -18.2444 -18.2444 -18.0758 -18.0758 -18.0754 -18.0754 -18.0704 -18.0704 -18.0692 -18.0692 -18.0664 -18.0664 -18.0654 -18.0654 -18.0632 -18.0632 -18.0628 -18.0628 -3.6144 -3.6144 -3.4913 -3.4913 -3.4352 -3.4352 -3.4070 -3.4070 -2.8622 -2.8622 -2.8464 -2.8464 -2.8292 -2.8292 -2.7886 -2.7886 -2.7706 -2.7706 -2.7093 -2.7093 -2.5257 -2.5257 -2.4052 -2.4052 -2.2372 -2.2372 -2.1947 -2.1947 -2.1578 -2.1578 -2.1495 -2.1495 -2.1023 -2.1023 -2.0991 -2.0991 -2.0780 -2.0780 -2.0595 -2.0595 -2.0172 -2.0172 -1.9450 -1.9450 -1.4370 -1.4370 -1.3046 -1.3046 1.6006 1.6006 2.4708 2.4708 2.7114 2.7114 3.4003 3.4003 4.1210 4.1210 4.6214 4.6214 4.6795 4.6795 5.1227 5.1227 5.2563 5.2563 5.8105 5.8105 6.0316 6.0316 6.3995 6.3995 7.3116 7.3116 7.5196 7.5196 8.1010 8.1010 8.4635 8.4635 9.0506 9.0506 9.4859 9.4859 9.7560 9.7560 9.9842 9.9842 10.2872 10.2872 10.5025 10.5025 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 0.1975-0.0000 ( 19731 PWs) bands (ev): -46.2016 -46.2016 -46.2015 -46.2015 -46.2011 -46.2011 -46.2010 -46.2010 -18.2499 -18.2499 -18.2492 -18.2492 -18.2453 -18.2453 -18.2444 -18.2444 -18.0757 -18.0757 -18.0754 -18.0754 -18.0702 -18.0702 -18.0689 -18.0689 -18.0667 -18.0667 -18.0656 -18.0656 -18.0632 -18.0632 -18.0629 -18.0629 -3.6239 -3.6239 -3.5231 -3.5231 -3.3989 -3.3989 -3.3760 -3.3760 -2.8793 -2.8793 -2.8764 -2.8764 -2.7963 -2.7963 -2.7931 -2.7931 -2.7651 -2.7651 -2.6838 -2.6838 -2.5371 -2.5371 -2.4153 -2.4153 -2.2505 -2.2505 -2.2205 -2.2205 -2.1496 -2.1496 -2.1357 -2.1357 -2.0979 -2.0979 -2.0956 -2.0956 -2.0720 -2.0720 -2.0397 -2.0397 -2.0199 -2.0199 -1.9194 -1.9194 -1.4071 -1.4071 -1.3726 -1.3726 1.4885 1.4885 1.5741 1.5741 3.1901 3.1901 3.9832 3.9832 4.5752 4.5752 4.7460 4.7460 5.0741 5.0741 5.1259 5.1259 5.7451 5.7451 6.0194 6.0194 6.1070 6.1070 6.4634 6.4634 6.7757 6.7757 7.1130 7.1130 7.4186 7.4186 7.6333 7.6333 8.4731 8.4731 8.7679 8.7679 9.6041 9.6041 9.7012 9.7012 9.7171 9.7171 9.9065 9.9065 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 0.0005 0.0005 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 0.1975 0.1865 ( 19706 PWs) bands (ev): -46.2016 -46.2016 -46.2015 -46.2015 -46.2011 -46.2011 -46.2010 -46.2010 -18.2497 -18.2497 -18.2494 -18.2494 -18.2451 -18.2451 -18.2447 -18.2447 -18.0756 -18.0756 -18.0754 -18.0754 -18.0699 -18.0699 -18.0693 -18.0693 -18.0664 -18.0664 -18.0658 -18.0658 -18.0631 -18.0631 -18.0630 -18.0630 -3.5545 -3.5545 -3.4885 -3.4885 -3.4323 -3.4323 -3.4108 -3.4108 -2.8618 -2.8618 -2.8561 -2.8561 -2.8175 -2.8175 -2.7970 -2.7970 -2.7447 -2.7447 -2.7009 -2.7009 -2.5279 -2.5279 -2.4626 -2.4626 -2.2180 -2.2180 -2.1918 -2.1918 -2.1559 -2.1559 -2.1444 -2.1444 -2.1114 -2.1114 -2.1057 -2.1057 -2.0529 -2.0529 -2.0380 -2.0380 -2.0120 -2.0120 -1.9366 -1.9366 -1.5879 -1.5879 -1.4454 -1.4454 1.8595 1.8595 2.3388 2.3388 2.9299 2.9299 3.6039 3.6039 4.1829 4.1829 4.6268 4.6268 4.8031 4.8031 5.1008 5.1008 5.4265 5.4265 5.7464 5.7464 5.8843 5.8843 6.1471 6.1471 7.3174 7.3174 7.4708 7.4708 7.9002 7.9002 8.1814 8.1814 8.6810 8.6810 8.8056 8.8056 9.6145 9.6145 9.8976 9.8977 10.1645 10.1646 10.2113 10.2113 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 ( 19721 PWs) bands (ev): -46.2016 -46.2016 -46.2014 -46.2014 -46.2011 -46.2011 -46.2010 -46.2010 -18.2499 -18.2499 -18.2486 -18.2486 -18.2464 -18.2464 -18.2446 -18.2446 -18.0755 -18.0755 -18.0750 -18.0750 -18.0712 -18.0712 -18.0698 -18.0698 -18.0662 -18.0662 -18.0654 -18.0654 -18.0635 -18.0635 -18.0631 -18.0631 -3.6022 -3.6022 -3.4780 -3.4780 -3.4380 -3.4380 -3.3143 -3.3143 -2.8523 -2.8523 -2.8300 -2.8300 -2.8190 -2.8190 -2.8043 -2.8043 -2.7678 -2.7678 -2.6980 -2.6980 -2.4725 -2.4725 -2.3263 -2.3263 -2.2170 -2.2170 -2.1976 -2.1976 -2.1418 -2.1418 -2.1308 -2.1308 -2.1045 -2.1045 -2.0853 -2.0853 -2.0745 -2.0745 -2.0521 -2.0521 -2.0472 -2.0472 -1.5794 -1.5794 -1.4222 -1.4222 -1.3058 -1.3058 1.5312 1.5312 2.0542 2.0542 3.1273 3.1273 3.2617 3.2617 3.3948 3.3948 3.6084 3.6084 4.4947 4.4947 4.6868 4.6868 4.7774 4.7774 5.2443 5.2443 5.9458 5.9458 6.4525 6.4525 7.5465 7.5465 7.9697 7.9697 8.8671 8.8671 8.8851 8.8851 8.9524 8.9524 9.7558 9.7558 9.8509 9.8509 9.9165 9.9166 9.9802 9.9803 10.4417 10.4417 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 0.1865 ( 19704 PWs) bands (ev): -46.2016 -46.2016 -46.2015 -46.2015 -46.2011 -46.2011 -46.2010 -46.2010 -18.2497 -18.2497 -18.2490 -18.2490 -18.2458 -18.2458 -18.2449 -18.2449 -18.0754 -18.0754 -18.0751 -18.0751 -18.0709 -18.0709 -18.0702 -18.0702 -18.0660 -18.0660 -18.0655 -18.0655 -18.0634 -18.0634 -18.0631 -18.0631 -3.5434 -3.5434 -3.4779 -3.4779 -3.4319 -3.4319 -3.3573 -3.3573 -2.8465 -2.8465 -2.8358 -2.8358 -2.8094 -2.8094 -2.7870 -2.7870 -2.7562 -2.7562 -2.6787 -2.6787 -2.4846 -2.4846 -2.3683 -2.3683 -2.2040 -2.2040 -2.1830 -2.1830 -2.1473 -2.1473 -2.1333 -2.1333 -2.1125 -2.1125 -2.0912 -2.0912 -2.0722 -2.0722 -2.0514 -2.0514 -2.0262 -2.0262 -1.8650 -1.8650 -1.3461 -1.3461 -1.2280 -1.2280 1.6792 1.6792 2.4385 2.4385 2.7181 2.7181 3.2118 3.2118 3.5878 3.5878 3.8426 3.8426 4.0138 4.0138 4.7589 4.7589 4.9066 4.9066 5.2115 5.2115 5.7096 5.7096 6.1231 6.1231 7.7883 7.7883 8.2018 8.2018 8.6341 8.6341 8.9572 8.9572 9.3269 9.3269 9.5100 9.5100 9.6792 9.6792 9.9896 9.9896 10.0989 10.0991 10.3414 10.3416 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 0.1975-0.0000 ( 19712 PWs) bands (ev): -46.2016 -46.2016 -46.2015 -46.2015 -46.2011 -46.2011 -46.2010 -46.2010 -18.2496 -18.2496 -18.2489 -18.2489 -18.2459 -18.2459 -18.2450 -18.2450 -18.0753 -18.0753 -18.0751 -18.0751 -18.0707 -18.0707 -18.0701 -18.0701 -18.0660 -18.0660 -18.0656 -18.0656 -18.0636 -18.0636 -18.0634 -18.0634 -3.5457 -3.5457 -3.4836 -3.4836 -3.4400 -3.4400 -3.3067 -3.3067 -2.8504 -2.8504 -2.8414 -2.8414 -2.8161 -2.8161 -2.7940 -2.7940 -2.7671 -2.7671 -2.6563 -2.6563 -2.5077 -2.5077 -2.3427 -2.3427 -2.2220 -2.2220 -2.1916 -2.1916 -2.1428 -2.1428 -2.1363 -2.1363 -2.1033 -2.1033 -2.0896 -2.0896 -2.0714 -2.0714 -2.0526 -2.0526 -2.0236 -2.0236 -1.8384 -1.8384 -1.3514 -1.3514 -1.2612 -1.2612 1.5595 1.5595 1.7367 1.7367 3.1610 3.1610 3.4060 3.4060 3.8671 3.8671 3.9564 3.9564 4.4327 4.4327 4.8589 4.8589 5.0404 5.0404 5.1999 5.1999 5.7119 5.7119 5.9407 5.9407 7.6743 7.6743 7.8626 7.8626 8.5490 8.5490 8.6222 8.6222 9.0093 9.0093 9.0977 9.0977 9.1843 9.1843 9.7561 9.7561 9.8161 9.8161 10.1527 10.1527 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 0.1975 0.1865 ( 19713 PWs) bands (ev): -46.2015 -46.2015 -46.2015 -46.2015 -46.2011 -46.2011 -46.2010 -46.2010 -18.2494 -18.2494 -18.2491 -18.2491 -18.2457 -18.2457 -18.2452 -18.2452 -18.0753 -18.0753 -18.0751 -18.0751 -18.0706 -18.0706 -18.0702 -18.0702 -18.0659 -18.0659 -18.0657 -18.0657 -18.0636 -18.0636 -18.0634 -18.0634 -3.5030 -3.5030 -3.4674 -3.4674 -3.4365 -3.4365 -3.3528 -3.3528 -2.8456 -2.8456 -2.8402 -2.8402 -2.8053 -2.8053 -2.7922 -2.7922 -2.7351 -2.7351 -2.6620 -2.6620 -2.5015 -2.5015 -2.4024 -2.4024 -2.1906 -2.1906 -2.1787 -2.1787 -2.1465 -2.1465 -2.1372 -2.1372 -2.1082 -2.1082 -2.0935 -2.0935 -2.0660 -2.0660 -2.0526 -2.0526 -1.9860 -1.9860 -1.8646 -1.8646 -1.4823 -1.4823 -1.3473 -1.3473 1.8639 1.8639 2.3102 2.3102 2.7072 2.7072 3.2335 3.2335 3.8532 3.8532 4.1192 4.1192 4.2346 4.2346 4.5702 4.5702 5.1154 5.1154 5.2889 5.2889 5.5363 5.5363 5.8991 5.8991 7.5667 7.5667 8.1023 8.1023 8.2538 8.2538 8.7159 8.7159 9.3424 9.3424 9.4421 9.4421 9.5170 9.5170 9.6957 9.6957 9.9346 9.9346 10.0992 10.0993 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 ( 19705 PWs) bands (ev): -46.2014 -46.2014 -46.2013 -46.2013 -46.2012 -46.2012 -46.2011 -46.2011 -18.2491 -18.2491 -18.2477 -18.2477 -18.2476 -18.2476 -18.2461 -18.2461 -18.0745 -18.0745 -18.0743 -18.0743 -18.0721 -18.0721 -18.0718 -18.0718 -18.0658 -18.0658 -18.0657 -18.0657 -18.0638 -18.0638 -18.0636 -18.0636 -3.4766 -3.4766 -3.4639 -3.4639 -3.3926 -3.3926 -3.3178 -3.3178 -2.8309 -2.8309 -2.8288 -2.8288 -2.7999 -2.7999 -2.7849 -2.7849 -2.6836 -2.6836 -2.6432 -2.6432 -2.3948 -2.3948 -2.2884 -2.2884 -2.1851 -2.1851 -2.1701 -2.1701 -2.1310 -2.1310 -2.1184 -2.1184 -2.1057 -2.1057 -2.0894 -2.0894 -2.0763 -2.0763 -2.0595 -2.0595 -1.8737 -1.8737 -1.4515 -1.4515 -1.2578 -1.2578 -1.2148 -1.2148 1.5820 1.5820 2.0676 2.0676 2.2114 2.2114 2.8067 2.8067 2.9682 2.9682 3.5461 3.5461 3.9971 3.9971 4.1216 4.1216 4.3460 4.3460 4.8377 4.8377 5.0967 5.0967 5.7213 5.7213 7.4748 7.4748 8.2582 8.2582 8.6453 8.6453 9.0644 9.0644 9.3694 9.3694 9.4084 9.4084 10.2219 10.2219 10.3371 10.3372 10.3903 10.3903 10.4263 10.4263 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 0.1865 ( 19690 PWs) bands (ev): -46.2014 -46.2014 -46.2013 -46.2013 -46.2012 -46.2012 -46.2011 -46.2011 -18.2488 -18.2488 -18.2483 -18.2483 -18.2469 -18.2469 -18.2463 -18.2463 -18.0744 -18.0744 -18.0743 -18.0743 -18.0722 -18.0722 -18.0720 -18.0720 -18.0657 -18.0657 -18.0656 -18.0656 -18.0638 -18.0638 -18.0636 -18.0636 -3.4623 -3.4623 -3.4436 -3.4436 -3.4039 -3.4039 -3.3508 -3.3508 -2.8312 -2.8312 -2.8166 -2.8166 -2.8022 -2.8022 -2.7828 -2.7828 -2.6443 -2.6443 -2.5971 -2.5971 -2.4472 -2.4472 -2.3656 -2.3656 -2.1664 -2.1664 -2.1558 -2.1558 -2.1306 -2.1306 -2.1087 -2.1087 -2.1073 -2.1073 -2.0889 -2.0889 -2.0666 -2.0666 -2.0571 -2.0571 -1.7950 -1.7950 -1.5848 -1.5848 -1.2291 -1.2291 -1.2038 -1.2038 1.4862 1.4862 1.6948 1.6948 2.3819 2.3819 2.7120 2.7120 3.1796 3.1796 3.7644 3.7644 3.9716 3.9716 4.0870 4.0870 4.8601 4.8601 5.2134 5.2134 5.3048 5.3048 5.6373 5.6373 7.0890 7.0890 7.6596 7.6596 7.8713 7.8713 8.5669 8.5669 8.7091 8.7091 9.2799 9.2799 9.8782 9.8782 10.0153 10.0153 10.6673 10.6673 10.7768 10.7768 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 0.1975-0.0000 ( 19679 PWs) bands (ev): -46.2014 -46.2014 -46.2013 -46.2013 -46.2012 -46.2012 -46.2011 -46.2011 -18.2487 -18.2487 -18.2479 -18.2479 -18.2472 -18.2472 -18.2465 -18.2465 -18.0742 -18.0742 -18.0740 -18.0740 -18.0722 -18.0722 -18.0721 -18.0721 -18.0654 -18.0654 -18.0653 -18.0653 -18.0642 -18.0642 -18.0641 -18.0641 -3.4633 -3.4633 -3.4536 -3.4536 -3.3898 -3.3898 -3.3106 -3.3106 -2.8302 -2.8302 -2.8226 -2.8226 -2.8077 -2.8077 -2.7958 -2.7958 -2.6775 -2.6775 -2.5984 -2.5984 -2.4235 -2.4235 -2.3001 -2.3001 -2.1817 -2.1817 -2.1635 -2.1635 -2.1424 -2.1424 -2.1221 -2.1221 -2.1015 -2.1015 -2.0854 -2.0854 -2.0742 -2.0742 -2.0616 -2.0616 -1.8027 -1.8027 -1.5296 -1.5296 -1.3779 -1.3779 -1.2090 -1.2090 1.6316 1.6316 1.9503 1.9503 2.1621 2.1621 2.5052 2.5052 3.2414 3.2414 3.7659 3.7659 4.0300 4.0300 4.2931 4.2931 4.4944 4.4944 5.0559 5.0559 5.2063 5.2063 5.7306 5.7306 7.9729 7.9729 8.2041 8.2041 8.4390 8.4390 8.5996 8.5996 9.0402 9.0402 9.3160 9.3160 9.4941 9.4941 9.6117 9.6117 10.1457 10.1459 10.2255 10.2255 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 0.1975 0.1865 ( 19680 PWs) bands (ev): -46.2014 -46.2014 -46.2013 -46.2013 -46.2012 -46.2012 -46.2011 -46.2011 -18.2485 -18.2485 -18.2482 -18.2482 -18.2470 -18.2470 -18.2466 -18.2466 -18.0742 -18.0742 -18.0741 -18.0741 -18.0722 -18.0722 -18.0721 -18.0721 -18.0655 -18.0655 -18.0653 -18.0653 -18.0641 -18.0641 -18.0641 -18.0641 -3.4508 -3.4508 -3.4258 -3.4258 -3.4061 -3.4061 -3.3463 -3.3463 -2.8268 -2.8268 -2.8129 -2.8129 -2.8048 -2.8048 -2.7927 -2.7927 -2.6328 -2.6328 -2.5568 -2.5568 -2.4813 -2.4813 -2.3809 -2.3809 -2.1603 -2.1603 -2.1488 -2.1488 -2.1297 -2.1297 -2.1165 -2.1165 -2.1013 -2.1013 -2.0889 -2.0889 -2.0721 -2.0721 -2.0636 -2.0636 -1.7261 -1.7261 -1.5764 -1.5764 -1.3592 -1.3592 -1.2679 -1.2679 1.5624 1.5624 1.8069 1.8069 1.9884 1.9884 2.2778 2.2778 3.6714 3.6714 4.2343 4.2343 4.3275 4.3275 4.4967 4.4967 4.6730 4.6730 5.0873 5.0873 5.3990 5.3990 5.6059 5.6059 7.2455 7.2455 7.4456 7.4456 7.6889 7.6889 8.1370 8.1370 8.7817 8.7817 8.9223 8.9223 9.2012 9.2012 9.6100 9.6100 9.7455 9.7455 10.7686 10.7686 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 0.1975-0.1865 ( 19706 PWs) bands (ev): -46.2016 -46.2016 -46.2015 -46.2015 -46.2010 -46.2010 -46.2010 -46.2010 -18.2497 -18.2497 -18.2494 -18.2494 -18.2451 -18.2451 -18.2446 -18.2446 -18.0756 -18.0756 -18.0754 -18.0754 -18.0699 -18.0699 -18.0693 -18.0693 -18.0664 -18.0664 -18.0658 -18.0658 -18.0631 -18.0631 -18.0630 -18.0630 -3.5544 -3.5544 -3.4886 -3.4886 -3.4323 -3.4323 -3.4108 -3.4108 -2.8618 -2.8618 -2.8561 -2.8561 -2.8175 -2.8175 -2.7970 -2.7970 -2.7447 -2.7447 -2.7009 -2.7009 -2.5279 -2.5279 -2.4626 -2.4626 -2.2180 -2.2180 -2.1918 -2.1918 -2.1559 -2.1559 -2.1444 -2.1444 -2.1114 -2.1114 -2.1057 -2.1057 -2.0529 -2.0529 -2.0380 -2.0380 -2.0120 -2.0120 -1.9366 -1.9366 -1.5880 -1.5880 -1.4453 -1.4453 1.8595 1.8595 2.3388 2.3388 2.9299 2.9299 3.6039 3.6039 4.1829 4.1829 4.6268 4.6268 4.8031 4.8031 5.1008 5.1008 5.4265 5.4265 5.7464 5.7464 5.8843 5.8843 6.1471 6.1471 7.3174 7.3174 7.4708 7.4708 7.9002 7.9002 8.1814 8.1814 8.6810 8.6810 8.8056 8.8056 9.6145 9.6145 9.8976 9.8976 10.1645 10.1645 10.2113 10.2113 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 0.1975-0.1865 ( 19713 PWs) bands (ev): -46.2015 -46.2015 -46.2015 -46.2015 -46.2011 -46.2011 -46.2010 -46.2010 -18.2494 -18.2494 -18.2491 -18.2491 -18.2457 -18.2457 -18.2452 -18.2452 -18.0753 -18.0753 -18.0751 -18.0751 -18.0706 -18.0706 -18.0702 -18.0702 -18.0659 -18.0659 -18.0657 -18.0657 -18.0636 -18.0636 -18.0634 -18.0634 -3.5030 -3.5030 -3.4674 -3.4674 -3.4365 -3.4365 -3.3528 -3.3528 -2.8456 -2.8456 -2.8402 -2.8402 -2.8053 -2.8053 -2.7922 -2.7922 -2.7351 -2.7351 -2.6620 -2.6620 -2.5015 -2.5015 -2.4024 -2.4024 -2.1906 -2.1906 -2.1787 -2.1787 -2.1465 -2.1465 -2.1372 -2.1372 -2.1083 -2.1083 -2.0935 -2.0935 -2.0660 -2.0660 -2.0526 -2.0526 -1.9860 -1.9860 -1.8646 -1.8646 -1.4823 -1.4823 -1.3473 -1.3473 1.8639 1.8639 2.3102 2.3102 2.7072 2.7072 3.2335 3.2335 3.8532 3.8532 4.1192 4.1192 4.2346 4.2346 4.5702 4.5702 5.1154 5.1154 5.2889 5.2889 5.5363 5.5363 5.8991 5.8991 7.5667 7.5667 8.1023 8.1023 8.2538 8.2538 8.7159 8.7159 9.3424 9.3424 9.4421 9.4421 9.5170 9.5170 9.6956 9.6956 9.9346 9.9347 10.0992 10.0993 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 0.1975-0.1865 ( 19680 PWs) bands (ev): -46.2014 -46.2014 -46.2013 -46.2013 -46.2012 -46.2012 -46.2011 -46.2011 -18.2485 -18.2485 -18.2482 -18.2482 -18.2470 -18.2470 -18.2466 -18.2466 -18.0742 -18.0742 -18.0741 -18.0741 -18.0722 -18.0722 -18.0721 -18.0721 -18.0655 -18.0655 -18.0653 -18.0653 -18.0642 -18.0642 -18.0641 -18.0641 -3.4508 -3.4508 -3.4258 -3.4258 -3.4061 -3.4061 -3.3463 -3.3463 -2.8268 -2.8268 -2.8129 -2.8129 -2.8048 -2.8048 -2.7927 -2.7927 -2.6328 -2.6328 -2.5568 -2.5568 -2.4813 -2.4813 -2.3809 -2.3809 -2.1603 -2.1603 -2.1488 -2.1488 -2.1297 -2.1297 -2.1165 -2.1165 -2.1013 -2.1013 -2.0889 -2.0889 -2.0721 -2.0721 -2.0636 -2.0636 -1.7261 -1.7261 -1.5764 -1.5764 -1.3592 -1.3592 -1.2679 -1.2679 1.5624 1.5624 1.8069 1.8069 1.9884 1.9884 2.2778 2.2778 3.6714 3.6714 4.2343 4.2343 4.3275 4.3275 4.4967 4.4967 4.6730 4.6730 5.0873 5.0873 5.3990 5.3990 5.6059 5.6059 7.2455 7.2455 7.4456 7.4456 7.6889 7.6889 8.1370 8.1370 8.7816 8.7816 8.9224 8.9224 9.2012 9.2012 9.6101 9.6101 9.7455 9.7455 10.7686 10.7686 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 6.6733 ev ! total energy = -870.69169375 Ry Harris-Foulkes estimate = -870.69169376 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -480.12976689 Ry hartree contribution = 295.76111901 Ry xc contribution = -199.98350647 Ry ewald contribution = -486.33948291 Ry smearing contrib. (-TS) = -0.00005649 Ry convergence has been achieved in 9 iterations Writing output data file NaCdSb.save init_run : 5.24s CPU 5.53s WALL ( 1 calls) electrons : 140.34s CPU 144.44s WALL ( 1 calls) Called by init_run: wfcinit : 4.06s CPU 4.15s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 119.38s CPU 120.43s WALL ( 10 calls) sum_band : 18.23s CPU 19.94s WALL ( 10 calls) v_of_rho : 0.19s CPU 0.19s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.18s CPU 0.17s WALL ( 10 calls) newd : 2.48s CPU 3.93s WALL ( 10 calls) mix_rho : 0.14s CPU 0.14s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.27s WALL ( 315 calls) cegterg : 115.56s CPU 116.47s WALL ( 150 calls) Called by sum_band: sum_band:bec : 1.68s CPU 1.65s WALL ( 150 calls) addusdens : 1.90s CPU 3.44s WALL ( 10 calls) Called by *egterg: h_psi : 77.74s CPU 78.58s WALL ( 705 calls) s_psi : 5.78s CPU 5.72s WALL ( 705 calls) g_psi : 0.11s CPU 0.13s WALL ( 540 calls) cdiaghg : 22.17s CPU 22.28s WALL ( 675 calls) cegterg:over : 5.20s CPU 5.15s WALL ( 540 calls) cegterg:upda : 3.93s CPU 3.90s WALL ( 540 calls) cegterg:last : 1.38s CPU 1.39s WALL ( 150 calls) cdiaghg:chol : 0.82s CPU 0.94s WALL ( 675 calls) cdiaghg:inve : 0.74s CPU 0.71s WALL ( 675 calls) cdiaghg:para : 1.60s CPU 1.56s WALL ( 1350 calls) Called by h_psi: h_psi:vloc : 66.67s CPU 67.57s WALL ( 705 calls) h_psi:vnl : 10.89s CPU 10.84s WALL ( 705 calls) add_vuspsi : 5.48s CPU 5.48s WALL ( 705 calls) General routines calbec : 7.24s CPU 7.21s WALL ( 855 calls) fft : 0.57s CPU 0.60s WALL ( 304 calls) ffts : 0.08s CPU 0.05s WALL ( 80 calls) fftw : 74.56s CPU 75.37s WALL ( 253780 calls) interpolate : 0.18s CPU 0.18s WALL ( 80 calls) Parallel routines fft_scatter : 44.76s CPU 45.32s WALL ( 254164 calls) PWSCF : 2m34.64s CPU 2m41.86s WALL This run was terminated on: 6: 6:37 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=