Program PWSCF v.5.1.1 starts on 21Dec2015 at 6:46:46 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 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 153 51 14 12126 2361 354 Max 154 52 15 12130 2405 360 Sum 7353 2495 693 582175 114443 17075 bravais-lattice index = 14 lattice parameter (alat) = 12.0710 a.u. unit-cell volume = 2134.1897 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 639.0000 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)= 12.071006 celldm(2)= 1.000000 celldm(3)= 1.244892 celldm(4)= 0.122035 celldm(5)= 0.122035 celldm(6)= -0.127925 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.127925 0.991784 0.000000 ) a(3) = ( 0.151921 0.172775 1.223448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.128985 -0.142389 ) b(2) = ( 0.000000 1.008284 -0.142389 ) b(3) = ( 0.000000 0.000000 0.817362 ) PseudoPot. # 1 for Cd read from file: /home/autes/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 As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 PseudoPot. # 3 for I read from file: /home/autes/Pseudo/I_MT_PBE_v_3_oleg_edit.UPF MD5 check sum: 1ab4f4b5fa7db8de97d041ab18f0a614 Pseudo is Norm-conserving, Zval = 7.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) Using radial grid of 1247 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) As 5.00 74.92160 As( 1.00) I 7.00 126.90450 I( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2724540), wk = 0.0416667 k( 3) = ( 0.0000000 0.2520711 -0.0355973), wk = 0.0416667 k( 4) = ( 0.0000000 0.2520711 0.2368566), wk = 0.0416667 k( 5) = ( 0.0000000 0.2520711 -0.3080513), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5041421 0.0711947), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5041421 0.3436486), wk = 0.0416667 k( 8) = ( 0.2500000 0.0322462 -0.0355973), wk = 0.0416667 k( 9) = ( 0.2500000 0.0322462 0.2368566), wk = 0.0416667 k( 10) = ( 0.2500000 0.0322462 -0.3080513), wk = 0.0416667 k( 11) = ( 0.2500000 0.2843172 -0.0711947), wk = 0.0416667 k( 12) = ( 0.2500000 0.2843172 0.2012593), wk = 0.0416667 k( 13) = ( 0.2500000 0.2843172 -0.3436486), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4718959 0.0355973), wk = 0.0416667 k( 15) = ( 0.2500000 -0.4718959 0.3080513), wk = 0.0416667 k( 16) = ( 0.2500000 -0.4718959 -0.2368566), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2198249 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2198249 0.2724540), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2198249 -0.2724540), wk = 0.0416667 k( 20) = ( -0.5000000 -0.0644923 0.0711947), wk = 0.0208333 k( 21) = ( -0.5000000 -0.0644923 0.3436486), wk = 0.0416667 k( 22) = ( -0.5000000 0.1875787 0.0355973), wk = 0.0416667 k( 23) = ( -0.5000000 0.1875787 0.3080513), wk = 0.0416667 k( 24) = ( -0.5000000 0.1875787 -0.2368566), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5686344 0.1423893), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5686344 0.4148433), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 582175 G-vectors FFT dimensions: ( 100, 100, 125) Smooth grid: 114443 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.02 Mb ( 606, 110) NL pseudopotentials 1.17 Mb ( 303, 252) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.09 Mb ( 12127) G-vector shells 0.09 Mb ( 11924) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.07 Mb ( 606, 440) Each subspace H/S matrix 2.95 Mb ( 440, 440) Each matrix 0.85 Mb ( 252, 2, 110) Arrays for rho mixing 3.66 Mb ( 30000, 8) Initial potential from superposition of free atoms starting charge 91.98302, renormalised to 92.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 59.2 secs per-process dynamical memory: 96.7 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 4.8 total cpu time spent up to now is 177.6 secs total energy = -570.36264435 Ry Harris-Foulkes estimate = -570.41686021 Ry estimated scf accuracy < 0.19784626 Ry iteration # 2 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 1.0 total cpu time spent up to now is 213.4 secs total energy = -570.35353928 Ry Harris-Foulkes estimate = -570.37157643 Ry estimated scf accuracy < 0.06341957 Ry iteration # 3 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.89E-05, avg # of iterations = 2.7 total cpu time spent up to now is 264.3 secs total energy = -570.36380201 Ry Harris-Foulkes estimate = -570.36794480 Ry estimated scf accuracy < 0.01094078 Ry iteration # 4 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 5.5 total cpu time spent up to now is 327.8 secs total energy = -570.36569801 Ry Harris-Foulkes estimate = -570.36671836 Ry estimated scf accuracy < 0.00410394 Ry iteration # 5 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.46E-06, avg # of iterations = 2.0 total cpu time spent up to now is 369.7 secs total energy = -570.36616817 Ry Harris-Foulkes estimate = -570.36619286 Ry estimated scf accuracy < 0.00016328 Ry iteration # 6 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-07, avg # of iterations = 3.5 total cpu time spent up to now is 423.1 secs total energy = -570.36621412 Ry Harris-Foulkes estimate = -570.36623293 Ry estimated scf accuracy < 0.00006646 Ry iteration # 7 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.22E-08, avg # of iterations = 1.0 total cpu time spent up to now is 458.5 secs total energy = -570.36620759 Ry Harris-Foulkes estimate = -570.36621717 Ry estimated scf accuracy < 0.00002059 Ry iteration # 8 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 3.0 total cpu time spent up to now is 510.7 secs total energy = -570.36621344 Ry Harris-Foulkes estimate = -570.36621349 Ry estimated scf accuracy < 0.00000130 Ry iteration # 9 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-09, avg # of iterations = 3.0 total cpu time spent up to now is 567.5 secs total energy = -570.36621388 Ry Harris-Foulkes estimate = -570.36621393 Ry estimated scf accuracy < 0.00000057 Ry iteration # 10 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.20E-10, avg # of iterations = 3.0 total cpu time spent up to now is 624.5 secs total energy = -570.36621417 Ry Harris-Foulkes estimate = -570.36621410 Ry estimated scf accuracy < 0.00000016 Ry iteration # 11 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-10, avg # of iterations = 1.8 total cpu time spent up to now is 661.6 secs total energy = -570.36621423 Ry Harris-Foulkes estimate = -570.36621419 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 54.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.04E-11, avg # of iterations = 3.0 total cpu time spent up to now is 717.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14277 PWs) bands (ev): -6.8130 -6.8130 -5.9226 -5.9226 -5.8575 -5.8575 -5.4205 -5.4205 -5.2838 -5.2838 -3.1172 -3.1172 -3.0948 -3.0948 -2.4668 -2.4668 -2.1862 -2.1862 -2.1601 -2.1601 -2.0747 -2.0747 -2.0519 -2.0519 -2.0005 -2.0005 -1.9733 -1.9733 -1.9409 -1.9409 -1.7263 -1.7263 -1.5395 -1.5395 -1.5046 -1.5046 -1.4483 -1.4483 -1.4283 -1.4283 -1.4024 -1.4024 -1.3519 -1.3519 -1.3414 -1.3414 -1.3069 -1.3069 -1.2798 -1.2798 -1.2201 -1.2201 -1.1960 -1.1960 -0.5964 -0.5964 1.6990 1.6990 1.9726 1.9726 2.4523 2.4523 2.6168 2.6168 2.7342 2.7342 2.8945 2.8945 3.2604 3.2604 3.4194 3.4194 3.6972 3.6972 3.8238 3.8238 4.2883 4.2883 4.3458 4.3458 4.4245 4.4245 4.7592 4.7592 5.0669 5.0669 5.3740 5.3740 5.7358 5.7358 6.3684 6.3684 8.0784 8.0784 8.6592 8.6592 8.8287 8.8287 9.3693 9.3693 9.5693 9.5693 9.6798 9.6798 9.8017 9.8017 9.9464 9.9464 10.7577 10.7578 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 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 0.2725 ( 14294 PWs) bands (ev): -6.6409 -6.6409 -6.1782 -6.1782 -5.8523 -5.8523 -5.8150 -5.8150 -4.5417 -4.5412 -3.7614 -3.7596 -2.6608 -2.6536 -2.4997 -2.4962 -2.1870 -2.1856 -2.1703 -2.1669 -2.0784 -2.0660 -2.0319 -2.0158 -2.0010 -1.9993 -1.9906 -1.9816 -1.8950 -1.8739 -1.7652 -1.7535 -1.5522 -1.5403 -1.5171 -1.5154 -1.4569 -1.4385 -1.4335 -1.4271 -1.4026 -1.3877 -1.3863 -1.3732 -1.2967 -1.2874 -1.2830 -1.2807 -1.2682 -1.2574 -1.2326 -1.2300 -1.1510 -1.1462 -0.8632 -0.8577 1.8448 1.8449 2.2938 2.2992 2.4128 2.4205 2.5620 2.5702 2.7294 2.7413 2.8587 2.8759 3.0958 3.1178 3.3864 3.3980 3.5984 3.5985 4.0123 4.0234 4.1730 4.1798 4.3775 4.3826 4.5484 4.5595 4.7256 4.7307 5.0403 5.0442 5.1375 5.1422 5.9252 5.9271 6.0069 6.0092 8.3415 8.3505 8.3684 8.3692 8.5918 8.5925 9.1147 9.1215 9.4077 9.4110 9.7345 9.7368 10.0389 10.0413 10.6669 10.6693 10.7405 10.7411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2521-0.0356 ( 14305 PWs) bands (ev): -6.7241 -6.7241 -5.9260 -5.9259 -5.8883 -5.8882 -5.3944 -5.3938 -5.2790 -5.2785 -3.2701 -3.2642 -3.1035 -3.1009 -2.5666 -2.5594 -2.2088 -2.2007 -2.1444 -2.1342 -2.1030 -2.0899 -2.0744 -2.0659 -2.0281 -2.0181 -1.9943 -1.9869 -1.9222 -1.9081 -1.7435 -1.7316 -1.5669 -1.5530 -1.5034 -1.4954 -1.4718 -1.4497 -1.4264 -1.4201 -1.4123 -1.4043 -1.3885 -1.3805 -1.3629 -1.3561 -1.3242 -1.3156 -1.3000 -1.2863 -1.2484 -1.2398 -1.1388 -1.1283 -0.5043 -0.5021 1.5593 1.5608 1.8755 1.8793 2.3232 2.3359 2.3996 2.4140 2.6918 2.7015 3.0587 3.0747 3.2357 3.2561 3.6075 3.6365 3.8092 3.8421 4.2369 4.2576 4.3704 4.3787 4.5649 4.5748 4.6776 4.6835 4.9265 4.9348 5.3201 5.3295 5.6799 5.6980 5.8168 5.8329 5.9584 5.9630 7.8721 7.8756 8.2103 8.2129 9.0373 9.0476 9.4388 9.4483 9.6050 9.6143 9.6611 9.6686 9.9314 9.9434 10.2223 10.2458 10.3474 10.3679 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 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 0.2521 0.2369 ( 14286 PWs) bands (ev): -6.5715 -6.5715 -6.0822 -6.0821 -5.8873 -5.8873 -5.8522 -5.8521 -4.5280 -4.5276 -3.8756 -3.8744 -2.7595 -2.7422 -2.5905 -2.5843 -2.1968 -2.1878 -2.1519 -2.1414 -2.0933 -2.0868 -2.0712 -2.0578 -2.0223 -2.0149 -1.9918 -1.9745 -1.9169 -1.9069 -1.7498 -1.7449 -1.5517 -1.5390 -1.5147 -1.5100 -1.4734 -1.4589 -1.4290 -1.4219 -1.4129 -1.4090 -1.3867 -1.3806 -1.3567 -1.3514 -1.3384 -1.3296 -1.2886 -1.2817 -1.2306 -1.2188 -1.0243 -1.0153 -0.7973 -0.7937 1.9341 1.9479 2.0178 2.0314 2.1364 2.1408 2.5119 2.5148 2.8652 2.8697 2.9973 3.0086 3.2978 3.3067 3.4835 3.5002 3.7484 3.7517 4.1085 4.1245 4.2947 4.3107 4.4105 4.4221 4.7659 4.7746 4.8658 4.8896 5.1456 5.1568 5.3595 5.3820 5.9155 5.9212 6.0782 6.0792 8.0147 8.0156 8.4470 8.4543 8.9213 8.9283 9.2241 9.2324 9.4919 9.5018 9.7232 9.7267 9.8531 9.8607 10.2931 10.3001 10.6575 10.6610 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 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 0.2521-0.3081 ( 14306 PWs) bands (ev): -6.5423 -6.5422 -6.1301 -6.1301 -5.9141 -5.9140 -5.8128 -5.8127 -4.5939 -4.5934 -3.7343 -3.7332 -2.8271 -2.8155 -2.5842 -2.5797 -2.1971 -2.1922 -2.1599 -2.1533 -2.0964 -2.0901 -2.0694 -2.0663 -2.0098 -2.0071 -1.9817 -1.9772 -1.9047 -1.8928 -1.7697 -1.7570 -1.5453 -1.5361 -1.5158 -1.5034 -1.4676 -1.4606 -1.4470 -1.4352 -1.4178 -1.4120 -1.3878 -1.3789 -1.3667 -1.3564 -1.3171 -1.3121 -1.2815 -1.2742 -1.2201 -1.2147 -1.0996 -1.0930 -0.6934 -0.6903 1.6697 1.6708 2.0733 2.0795 2.2835 2.2940 2.5163 2.5303 2.7229 2.7302 3.1203 3.1375 3.2642 3.2748 3.4270 3.4367 3.7303 3.7451 3.9546 3.9703 4.2854 4.3042 4.6888 4.7099 4.7938 4.8129 5.0321 5.0488 5.2602 5.2777 5.3919 5.4068 5.7277 5.7311 6.0644 6.0688 7.8550 7.8585 8.5186 8.5211 8.7644 8.7687 9.0864 9.0900 9.4495 9.4555 9.8442 9.8514 10.1011 10.1100 10.2173 10.2227 10.5517 10.5574 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000-0.5041 0.0712 ( 14300 PWs) bands (ev): -6.6089 -6.6089 -6.0103 -6.0103 -5.8678 -5.8678 -5.3647 -5.3647 -5.2754 -5.2754 -3.3063 -3.3063 -3.2181 -3.2181 -2.6558 -2.6558 -2.2078 -2.2078 -2.1430 -2.1430 -2.1113 -2.1113 -2.0943 -2.0943 -2.0208 -2.0208 -1.9961 -1.9961 -1.9109 -1.9109 -1.7604 -1.7604 -1.5565 -1.5565 -1.5014 -1.5014 -1.4717 -1.4717 -1.4522 -1.4522 -1.4047 -1.4047 -1.3939 -1.3939 -1.3670 -1.3670 -1.3473 -1.3473 -1.2948 -1.2948 -1.2395 -1.2395 -1.0703 -1.0703 -0.4684 -0.4684 1.3748 1.3748 1.7404 1.7404 2.3050 2.3050 2.4420 2.4420 2.6020 2.6020 3.0948 3.0948 3.3673 3.3673 3.8323 3.8323 4.2104 4.2104 4.2812 4.2812 4.6028 4.6028 4.6619 4.6619 5.0306 5.0306 5.2569 5.2569 5.3199 5.3199 5.5242 5.5242 5.6792 5.6792 6.3465 6.3465 8.0172 8.0172 8.0515 8.0515 8.4395 8.4395 9.3208 9.3208 9.4390 9.4390 9.8100 9.8100 10.2507 10.2507 10.2908 10.2908 10.5079 10.5079 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 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 = 0.0000-0.5041 0.3436 ( 14306 PWs) bands (ev): -6.4483 -6.4482 -6.0085 -6.0084 -5.9619 -5.9618 -5.8877 -5.8877 -4.5898 -4.5890 -3.8395 -3.8371 -2.9219 -2.9135 -2.6641 -2.6580 -2.1887 -2.1825 -2.1503 -2.1487 -2.1124 -2.1051 -2.1013 -2.0972 -2.0224 -2.0170 -1.9892 -1.9800 -1.8921 -1.8763 -1.8032 -1.7880 -1.5417 -1.5317 -1.5038 -1.4934 -1.4839 -1.4759 -1.4546 -1.4435 -1.4274 -1.4256 -1.4025 -1.3975 -1.3798 -1.3760 -1.3505 -1.3444 -1.2878 -1.2859 -1.2169 -1.2119 -1.0089 -1.0049 -0.6762 -0.6732 1.7019 1.7062 1.8122 1.8185 2.1604 2.1643 2.5523 2.5574 2.9291 2.9442 3.1120 3.1241 3.2631 3.2747 3.5297 3.5451 4.0032 4.0112 4.1894 4.1980 4.4376 4.4545 4.6002 4.6020 4.8487 4.8515 5.2015 5.2162 5.4749 5.4940 5.5774 5.5909 5.8226 5.8377 6.1064 6.1109 8.2780 8.2827 8.5037 8.5097 8.7753 8.7822 8.9213 8.9262 9.3607 9.3680 9.6292 9.6331 9.7668 9.7712 10.0137 10.0166 10.2778 10.2841 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 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 = 0.2500 0.0322-0.0356 ( 14305 PWs) bands (ev): -6.7241 -6.7241 -5.9260 -5.9259 -5.8883 -5.8882 -5.3944 -5.3938 -5.2790 -5.2785 -3.2701 -3.2642 -3.1035 -3.1009 -2.5667 -2.5594 -2.2088 -2.2007 -2.1444 -2.1341 -2.1030 -2.0899 -2.0744 -2.0660 -2.0281 -2.0181 -1.9943 -1.9869 -1.9222 -1.9081 -1.7435 -1.7316 -1.5669 -1.5530 -1.5034 -1.4954 -1.4718 -1.4497 -1.4264 -1.4201 -1.4122 -1.4043 -1.3885 -1.3805 -1.3629 -1.3561 -1.3242 -1.3156 -1.3000 -1.2864 -1.2484 -1.2398 -1.1387 -1.1283 -0.5043 -0.5021 1.5593 1.5608 1.8755 1.8793 2.3232 2.3359 2.3996 2.4140 2.6918 2.7015 3.0587 3.0747 3.2357 3.2561 3.6075 3.6365 3.8092 3.8421 4.2369 4.2576 4.3704 4.3787 4.5649 4.5748 4.6776 4.6835 4.9265 4.9348 5.3201 5.3295 5.6799 5.6980 5.8168 5.8329 5.9584 5.9630 7.8721 7.8756 8.2103 8.2129 9.0373 9.0476 9.4388 9.4483 9.6050 9.6143 9.6611 9.6686 9.9314 9.9434 10.2223 10.2458 10.3476 10.3681 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 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 = 0.2500 0.0322 0.2369 ( 14286 PWs) bands (ev): -6.5715 -6.5715 -6.0822 -6.0821 -5.8873 -5.8873 -5.8522 -5.8521 -4.5280 -4.5276 -3.8756 -3.8744 -2.7595 -2.7422 -2.5905 -2.5843 -2.1968 -2.1878 -2.1519 -2.1414 -2.0933 -2.0869 -2.0711 -2.0578 -2.0223 -2.0149 -1.9918 -1.9745 -1.9169 -1.9069 -1.7498 -1.7449 -1.5517 -1.5390 -1.5147 -1.5100 -1.4734 -1.4589 -1.4290 -1.4219 -1.4129 -1.4090 -1.3867 -1.3806 -1.3567 -1.3513 -1.3384 -1.3296 -1.2886 -1.2817 -1.2307 -1.2188 -1.0243 -1.0153 -0.7973 -0.7937 1.9341 1.9479 2.0178 2.0314 2.1364 2.1408 2.5119 2.5148 2.8652 2.8697 2.9973 3.0086 3.2978 3.3067 3.4835 3.5002 3.7484 3.7517 4.1085 4.1245 4.2947 4.3107 4.4105 4.4221 4.7659 4.7746 4.8658 4.8896 5.1456 5.1568 5.3595 5.3820 5.9155 5.9212 6.0782 6.0792 8.0147 8.0156 8.4470 8.4543 8.9213 8.9283 9.2241 9.2324 9.4919 9.5018 9.7232 9.7267 9.8531 9.8607 10.2931 10.3001 10.6574 10.6610 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 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 = 0.2500 0.0322-0.3081 ( 14306 PWs) bands (ev): -6.5423 -6.5422 -6.1301 -6.1301 -5.9141 -5.9140 -5.8128 -5.8127 -4.5939 -4.5934 -3.7343 -3.7332 -2.8271 -2.8155 -2.5842 -2.5797 -2.1971 -2.1922 -2.1599 -2.1533 -2.0964 -2.0901 -2.0694 -2.0663 -2.0098 -2.0070 -1.9817 -1.9772 -1.9048 -1.8928 -1.7697 -1.7570 -1.5453 -1.5361 -1.5159 -1.5034 -1.4676 -1.4606 -1.4471 -1.4351 -1.4178 -1.4120 -1.3878 -1.3789 -1.3667 -1.3564 -1.3171 -1.3121 -1.2815 -1.2742 -1.2200 -1.2147 -1.0996 -1.0930 -0.6934 -0.6903 1.6697 1.6708 2.0733 2.0795 2.2835 2.2940 2.5163 2.5303 2.7229 2.7302 3.1203 3.1375 3.2642 3.2748 3.4270 3.4367 3.7303 3.7451 3.9546 3.9703 4.2854 4.3042 4.6888 4.7099 4.7938 4.8129 5.0321 5.0488 5.2602 5.2777 5.3919 5.4068 5.7277 5.7311 6.0644 6.0688 7.8550 7.8585 8.5186 8.5211 8.7644 8.7687 9.0864 9.0900 9.4495 9.4555 9.8442 9.8514 10.1011 10.1100 10.2173 10.2227 10.5517 10.5574 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500 0.2843-0.0712 ( 14304 PWs) bands (ev): -6.6333 -6.6332 -5.9348 -5.9348 -5.8863 -5.8862 -5.3954 -5.3948 -5.2726 -5.2722 -3.3958 -3.3902 -3.1278 -3.1260 -2.6795 -2.6684 -2.2043 -2.2030 -2.1373 -2.1244 -2.0975 -2.0930 -2.0795 -2.0700 -2.0262 -2.0170 -2.0020 -1.9996 -1.9616 -1.9554 -1.7311 -1.7299 -1.5677 -1.5567 -1.5131 -1.5010 -1.4628 -1.4562 -1.4396 -1.4326 -1.4076 -1.3998 -1.3910 -1.3837 -1.3786 -1.3700 -1.3554 -1.3443 -1.2744 -1.2715 -1.2567 -1.2535 -1.1606 -1.1587 -0.4622 -0.4600 1.1638 1.1642 2.0612 2.0643 2.3265 2.3269 2.4313 2.4361 2.8007 2.8043 3.1515 3.1661 3.3573 3.3614 4.0235 4.0429 4.0919 4.1006 4.2330 4.2335 4.4422 4.4452 4.5401 4.5628 4.6345 4.6415 5.2487 5.2622 5.3722 5.3860 5.5011 5.5304 5.7388 5.7391 6.1533 6.1570 8.1337 8.1340 8.4476 8.4503 8.7368 8.7370 9.1431 9.1446 9.4138 9.4178 9.6810 9.6859 9.8492 9.8501 9.9534 9.9597 10.5075 10.5268 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 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 = 0.2500 0.2843 0.2013 ( 14315 PWs) bands (ev): -6.4913 -6.4912 -5.9932 -5.9929 -5.9039 -5.9038 -5.8967 -5.8966 -4.5196 -4.5193 -3.9930 -3.9923 -2.8296 -2.8225 -2.7098 -2.7010 -2.1774 -2.1662 -2.1492 -2.1308 -2.1104 -2.0995 -2.0685 -2.0651 -2.0359 -2.0232 -2.0012 -1.9869 -1.9368 -1.9332 -1.7617 -1.7613 -1.5407 -1.5368 -1.5090 -1.4971 -1.4810 -1.4699 -1.4380 -1.4316 -1.4041 -1.3984 -1.3896 -1.3876 -1.3752 -1.3732 -1.3564 -1.3561 -1.3082 -1.3003 -1.2718 -1.2717 -0.9110 -0.9102 -0.8417 -0.8409 1.6092 1.6106 2.0245 2.0280 2.3094 2.3140 2.5852 2.5887 2.8986 2.8991 3.1245 3.1256 3.5959 3.5963 3.6473 3.6546 3.8540 3.8966 4.2006 4.2092 4.5036 4.5188 4.5643 4.5655 4.7007 4.7098 4.9810 4.9821 5.2074 5.2111 5.3678 5.3693 5.6305 5.6326 6.0187 6.0212 8.5615 8.5686 8.9195 8.9287 9.0133 9.0197 9.1149 9.1256 9.3354 9.3356 9.4920 9.4932 9.8481 9.8572 9.9368 9.9383 10.1466 10.1552 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 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 = 0.2500 0.2843-0.3436 ( 14286 PWs) bands (ev): -6.4518 -6.4517 -6.0565 -6.0565 -5.9285 -5.9285 -5.8533 -5.8533 -4.6517 -4.6517 -3.7435 -3.7419 -2.9276 -2.9246 -2.7085 -2.6982 -2.1943 -2.1860 -2.1542 -2.1392 -2.1112 -2.1107 -2.0728 -2.0693 -2.0439 -2.0388 -1.9937 -1.9837 -1.9198 -1.9195 -1.7703 -1.7670 -1.5589 -1.5411 -1.5093 -1.5012 -1.4706 -1.4599 -1.4503 -1.4413 -1.4164 -1.4136 -1.4080 -1.3971 -1.3810 -1.3679 -1.3663 -1.3559 -1.2814 -1.2776 -1.2255 -1.2193 -1.1616 -1.1604 -0.4547 -0.4534 1.3407 1.3409 2.1340 2.1534 2.2539 2.2667 2.3942 2.3987 2.9475 2.9658 3.1904 3.2097 3.4681 3.4928 3.7212 3.7304 3.8373 3.8429 4.2321 4.2562 4.3101 4.3282 4.5699 4.5714 4.7171 4.7188 5.1049 5.1074 5.3733 5.3737 5.6107 5.6201 5.7764 5.7836 6.0928 6.0953 7.5465 7.5475 8.9520 8.9575 8.9729 8.9790 9.2551 9.2555 9.5447 9.5476 9.7553 9.7660 9.8699 9.8707 10.1659 10.1786 10.4035 10.4139 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 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 = 0.2500-0.4719 0.0356 ( 14312 PWs) bands (ev): -6.5518 -6.5517 -5.9668 -5.9667 -5.8670 -5.8670 -5.3460 -5.3456 -5.2713 -5.2711 -3.4328 -3.4226 -3.2998 -3.2881 -2.7477 -2.7360 -2.2097 -2.1970 -2.1520 -2.1434 -2.1266 -2.1209 -2.1049 -2.0934 -2.0397 -2.0298 -2.0101 -1.9949 -1.9502 -1.9367 -1.7510 -1.7403 -1.5650 -1.5534 -1.5148 -1.5110 -1.4980 -1.4880 -1.4586 -1.4555 -1.4115 -1.4069 -1.3992 -1.3912 -1.3793 -1.3740 -1.3656 -1.3584 -1.2940 -1.2897 -1.2426 -1.2373 -1.1640 -1.1603 -0.2971 -0.2960 1.0449 1.0454 1.7346 1.7358 1.9613 1.9629 2.3690 2.3714 3.1196 3.1235 3.4574 3.4702 3.6911 3.6999 3.9156 3.9340 4.1316 4.1466 4.4731 4.4920 4.6426 4.6690 4.7693 4.7857 5.1623 5.1967 5.3163 5.3418 5.4424 5.4556 5.6366 5.6502 5.8468 5.8590 6.3005 6.3050 7.9584 7.9608 8.1970 8.1993 8.6241 8.6256 9.0986 9.1207 9.1654 9.1793 9.3481 9.3607 9.7835 9.7899 9.9628 9.9711 10.2714 10.2788 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 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 = 0.2500-0.4719 0.3081 ( 14310 PWs) bands (ev): -6.3977 -6.3976 -5.9948 -5.9947 -5.9364 -5.9363 -5.8391 -5.8390 -4.5778 -4.5770 -3.9795 -3.9777 -2.9783 -2.9714 -2.7784 -2.7628 -2.1855 -2.1722 -2.1615 -2.1567 -2.1185 -2.1145 -2.1005 -2.0970 -2.0483 -2.0416 -2.0115 -2.0062 -1.9014 -1.8967 -1.7827 -1.7680 -1.5524 -1.5399 -1.5231 -1.5116 -1.4845 -1.4761 -1.4595 -1.4515 -1.4389 -1.4238 -1.4075 -1.3956 -1.3838 -1.3804 -1.3669 -1.3574 -1.3062 -1.3039 -1.2711 -1.2627 -0.9039 -0.8994 -0.7731 -0.7719 1.3782 1.3797 1.9760 1.9831 2.1029 2.1098 2.5993 2.6030 2.8250 2.8301 3.4699 3.4781 3.5835 3.5970 3.9440 3.9461 4.0449 4.0547 4.1743 4.2050 4.5295 4.5627 4.6580 4.6790 5.0925 5.1097 5.2947 5.3060 5.4439 5.4716 5.5724 5.5913 5.8270 5.8330 6.2742 6.2774 8.3259 8.3308 8.5074 8.5090 8.8320 8.8412 8.9236 8.9330 9.1411 9.1514 9.3994 9.4055 9.7074 9.7146 9.8757 9.8819 10.0940 10.0984 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 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 = 0.2500-0.4719-0.2369 ( 14299 PWs) bands (ev): -6.3954 -6.3952 -5.9639 -5.9637 -5.9236 -5.9235 -5.8832 -5.8831 -4.6427 -4.6421 -3.8726 -3.8702 -3.0102 -3.0030 -2.7868 -2.7744 -2.1978 -2.1889 -2.1494 -2.1437 -2.1293 -2.1237 -2.1159 -2.1104 -2.0461 -2.0369 -2.0164 -2.0090 -1.9023 -1.8926 -1.7747 -1.7640 -1.5628 -1.5466 -1.5114 -1.5039 -1.4909 -1.4809 -1.4736 -1.4584 -1.4385 -1.4337 -1.4092 -1.3979 -1.3857 -1.3788 -1.3636 -1.3583 -1.2870 -1.2854 -1.2538 -1.2473 -1.1168 -1.1112 -0.4448 -0.4434 1.3338 1.3351 1.8884 1.8967 2.0339 2.0373 2.4068 2.4098 3.1129 3.1207 3.3516 3.3618 3.5770 3.5899 3.7830 3.7896 4.0756 4.0914 4.2938 4.3137 4.6225 4.6311 4.7310 4.7381 5.0398 5.0692 5.3257 5.3402 5.4983 5.5212 5.6843 5.6904 5.8179 5.8351 6.2265 6.2276 8.0440 8.0456 8.5479 8.5659 8.6036 8.6272 8.9539 8.9587 9.1855 9.1977 9.4191 9.4223 9.7685 9.7718 10.0389 10.0428 10.3872 10.3918 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 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 = 0.2500-0.2198 0.0000 ( 14291 PWs) bands (ev): -6.6598 -6.6597 -5.9285 -5.9285 -5.8782 -5.8782 -5.3486 -5.3476 -5.2768 -5.2761 -3.3302 -3.2963 -3.2816 -3.2475 -2.6392 -2.6217 -2.2162 -2.1956 -2.1656 -2.1565 -2.1224 -2.1131 -2.0914 -2.0807 -2.0343 -2.0268 -2.0054 -1.9870 -1.9327 -1.9138 -1.7443 -1.7248 -1.5666 -1.5495 -1.5205 -1.5073 -1.4828 -1.4806 -1.4484 -1.4357 -1.4199 -1.4089 -1.3962 -1.3878 -1.3687 -1.3561 -1.3492 -1.3430 -1.3125 -1.3053 -1.2451 -1.2404 -1.1565 -1.1505 -0.2943 -0.2926 1.3830 1.3847 1.7049 1.7066 1.8784 1.8801 2.3404 2.3464 2.7449 2.7467 3.2197 3.2406 3.5349 3.5509 4.0328 4.0498 4.1670 4.1799 4.3537 4.3826 4.5553 4.5717 4.7958 4.8267 4.9100 4.9229 5.1289 5.1292 5.3375 5.3411 5.7396 5.7698 5.8345 5.8588 6.1778 6.1862 7.3041 7.3062 8.4188 8.4228 8.9892 8.9935 9.0832 9.0868 9.5049 9.5151 9.5957 9.6041 9.8440 9.8515 10.0425 10.0476 10.2608 10.2776 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 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 = 0.2500-0.2198 0.2725 ( 14314 PWs) bands (ev): -6.4974 -6.4973 -6.0690 -6.0689 -5.8999 -5.8998 -5.8121 -5.8119 -4.5741 -4.5739 -3.8721 -3.8716 -2.8877 -2.8837 -2.6818 -2.6683 -2.2004 -2.1858 -2.1692 -2.1595 -2.1195 -2.1088 -2.0896 -2.0879 -2.0310 -2.0255 -2.0084 -2.0015 -1.9047 -1.8939 -1.7509 -1.7378 -1.5535 -1.5381 -1.5272 -1.5126 -1.4805 -1.4763 -1.4550 -1.4433 -1.4268 -1.4226 -1.3992 -1.3894 -1.3757 -1.3665 -1.3541 -1.3417 -1.2891 -1.2805 -1.2673 -1.2588 -1.0331 -1.0271 -0.6384 -0.6369 1.6055 1.6083 1.9588 1.9654 2.0156 2.0195 2.4145 2.4162 2.7491 2.7584 3.2210 3.2331 3.4909 3.5027 3.6557 3.6586 4.0845 4.0922 4.2662 4.2854 4.4861 4.5024 4.7072 4.7318 4.9363 4.9622 5.2156 5.2426 5.2735 5.3023 5.5260 5.5504 5.8471 5.8539 6.2237 6.2299 8.0310 8.0359 8.1314 8.1357 8.6775 8.6899 8.9292 8.9388 9.3491 9.3534 9.6516 9.6636 9.8667 9.8744 9.9954 9.9999 10.4301 10.4318 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 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 = 0.2500-0.2198-0.2725 ( 14314 PWs) bands (ev): -6.4974 -6.4973 -6.0690 -6.0689 -5.8999 -5.8998 -5.8121 -5.8119 -4.5741 -4.5739 -3.8721 -3.8716 -2.8877 -2.8837 -2.6818 -2.6683 -2.2004 -2.1858 -2.1692 -2.1595 -2.1195 -2.1088 -2.0897 -2.0879 -2.0310 -2.0255 -2.0084 -2.0015 -1.9047 -1.8939 -1.7509 -1.7378 -1.5535 -1.5381 -1.5272 -1.5126 -1.4805 -1.4763 -1.4550 -1.4433 -1.4268 -1.4226 -1.3992 -1.3894 -1.3757 -1.3665 -1.3541 -1.3417 -1.2892 -1.2805 -1.2672 -1.2588 -1.0331 -1.0271 -0.6384 -0.6369 1.6055 1.6083 1.9588 1.9654 2.0156 2.0195 2.4145 2.4162 2.7491 2.7584 3.2210 3.2331 3.4909 3.5027 3.6557 3.6586 4.0845 4.0922 4.2662 4.2854 4.4861 4.5024 4.7072 4.7318 4.9363 4.9622 5.2156 5.2426 5.2735 5.3023 5.5260 5.5504 5.8471 5.8539 6.2237 6.2299 8.0310 8.0359 8.1314 8.1357 8.6775 8.6899 8.9292 8.9388 9.3491 9.3534 9.6516 9.6636 9.8667 9.8744 9.9954 9.9999 10.4301 10.4318 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 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 =-0.5000-0.0645 0.0712 ( 14300 PWs) bands (ev): -6.6089 -6.6089 -6.0103 -6.0103 -5.8678 -5.8678 -5.3647 -5.3647 -5.2754 -5.2754 -3.3063 -3.3063 -3.2181 -3.2181 -2.6558 -2.6558 -2.2078 -2.2078 -2.1430 -2.1430 -2.1113 -2.1113 -2.0944 -2.0944 -2.0208 -2.0208 -1.9961 -1.9961 -1.9109 -1.9109 -1.7604 -1.7604 -1.5565 -1.5565 -1.5014 -1.5014 -1.4717 -1.4717 -1.4522 -1.4522 -1.4047 -1.4047 -1.3939 -1.3939 -1.3670 -1.3670 -1.3473 -1.3473 -1.2948 -1.2948 -1.2395 -1.2395 -1.0703 -1.0703 -0.4684 -0.4684 1.3748 1.3748 1.7404 1.7404 2.3050 2.3050 2.4420 2.4420 2.6020 2.6020 3.0948 3.0948 3.3673 3.3673 3.8323 3.8323 4.2104 4.2104 4.2812 4.2812 4.6028 4.6028 4.6619 4.6619 5.0306 5.0306 5.2569 5.2569 5.3199 5.3199 5.5242 5.5242 5.6792 5.6792 6.3465 6.3465 8.0172 8.0172 8.0515 8.0515 8.4395 8.4395 9.3208 9.3208 9.4390 9.4390 9.8100 9.8100 10.2507 10.2507 10.2908 10.2908 10.5079 10.5079 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 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 =-0.5000-0.0645 0.3436 ( 14306 PWs) bands (ev): -6.4483 -6.4482 -6.0085 -6.0084 -5.9619 -5.9618 -5.8877 -5.8877 -4.5898 -4.5890 -3.8395 -3.8371 -2.9219 -2.9135 -2.6641 -2.6580 -2.1887 -2.1825 -2.1503 -2.1487 -2.1124 -2.1051 -2.1013 -2.0972 -2.0224 -2.0170 -1.9892 -1.9800 -1.8922 -1.8762 -1.8033 -1.7879 -1.5417 -1.5318 -1.5038 -1.4934 -1.4839 -1.4759 -1.4546 -1.4435 -1.4274 -1.4256 -1.4024 -1.3975 -1.3798 -1.3760 -1.3505 -1.3444 -1.2878 -1.2859 -1.2169 -1.2119 -1.0089 -1.0050 -0.6762 -0.6732 1.7019 1.7062 1.8122 1.8185 2.1604 2.1643 2.5523 2.5574 2.9291 2.9442 3.1120 3.1241 3.2631 3.2747 3.5297 3.5451 4.0032 4.0112 4.1894 4.1980 4.4376 4.4545 4.6002 4.6020 4.8487 4.8515 5.2015 5.2162 5.4749 5.4940 5.5774 5.5909 5.8226 5.8377 6.1064 6.1109 8.2780 8.2827 8.5037 8.5097 8.7753 8.7822 8.9213 8.9262 9.3607 9.3680 9.6292 9.6331 9.7668 9.7712 10.0137 10.0166 10.2778 10.2840 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 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 =-0.5000 0.1876 0.0356 ( 14312 PWs) bands (ev): -6.5518 -6.5517 -5.9668 -5.9667 -5.8670 -5.8670 -5.3460 -5.3456 -5.2713 -5.2711 -3.4328 -3.4226 -3.2998 -3.2881 -2.7477 -2.7360 -2.2097 -2.1970 -2.1520 -2.1434 -2.1266 -2.1209 -2.1049 -2.0934 -2.0397 -2.0298 -2.0101 -1.9949 -1.9502 -1.9367 -1.7510 -1.7403 -1.5650 -1.5534 -1.5147 -1.5110 -1.4980 -1.4880 -1.4586 -1.4556 -1.4115 -1.4069 -1.3992 -1.3912 -1.3793 -1.3740 -1.3657 -1.3584 -1.2940 -1.2897 -1.2426 -1.2373 -1.1640 -1.1603 -0.2971 -0.2960 1.0449 1.0454 1.7346 1.7358 1.9613 1.9629 2.3690 2.3714 3.1196 3.1235 3.4574 3.4702 3.6911 3.6999 3.9156 3.9340 4.1316 4.1466 4.4731 4.4920 4.6426 4.6690 4.7693 4.7857 5.1623 5.1967 5.3163 5.3418 5.4424 5.4556 5.6366 5.6502 5.8468 5.8590 6.3005 6.3050 7.9584 7.9608 8.1970 8.1993 8.6241 8.6256 9.0986 9.1207 9.1654 9.1793 9.3481 9.3607 9.7835 9.7899 9.9628 9.9711 10.2714 10.2788 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 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 =-0.5000 0.1876 0.3081 ( 14310 PWs) bands (ev): -6.3977 -6.3976 -5.9948 -5.9947 -5.9364 -5.9363 -5.8391 -5.8390 -4.5778 -4.5770 -3.9795 -3.9777 -2.9783 -2.9714 -2.7784 -2.7628 -2.1855 -2.1722 -2.1615 -2.1567 -2.1185 -2.1144 -2.1006 -2.0970 -2.0483 -2.0416 -2.0114 -2.0062 -1.9014 -1.8966 -1.7827 -1.7679 -1.5524 -1.5399 -1.5231 -1.5116 -1.4845 -1.4761 -1.4596 -1.4515 -1.4389 -1.4238 -1.4075 -1.3956 -1.3838 -1.3804 -1.3669 -1.3574 -1.3062 -1.3039 -1.2711 -1.2627 -0.9039 -0.8994 -0.7731 -0.7719 1.3782 1.3797 1.9760 1.9831 2.1029 2.1098 2.5993 2.6030 2.8250 2.8301 3.4699 3.4781 3.5835 3.5970 3.9440 3.9461 4.0449 4.0547 4.1743 4.2050 4.5295 4.5627 4.6580 4.6790 5.0925 5.1097 5.2947 5.3060 5.4439 5.4716 5.5724 5.5913 5.8270 5.8330 6.2742 6.2774 8.3259 8.3308 8.5074 8.5090 8.8320 8.8412 8.9236 8.9330 9.1411 9.1514 9.3994 9.4055 9.7074 9.7146 9.8757 9.8819 10.0940 10.0984 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 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 =-0.5000 0.1876-0.2369 ( 14299 PWs) bands (ev): -6.3954 -6.3952 -5.9639 -5.9637 -5.9236 -5.9235 -5.8832 -5.8831 -4.6427 -4.6421 -3.8726 -3.8702 -3.0102 -3.0029 -2.7868 -2.7744 -2.1978 -2.1889 -2.1494 -2.1437 -2.1293 -2.1236 -2.1159 -2.1104 -2.0461 -2.0369 -2.0164 -2.0090 -1.9023 -1.8926 -1.7747 -1.7639 -1.5628 -1.5466 -1.5114 -1.5039 -1.4909 -1.4809 -1.4736 -1.4584 -1.4385 -1.4337 -1.4092 -1.3979 -1.3857 -1.3788 -1.3636 -1.3583 -1.2870 -1.2854 -1.2537 -1.2473 -1.1168 -1.1112 -0.4448 -0.4434 1.3338 1.3351 1.8884 1.8967 2.0338 2.0373 2.4068 2.4098 3.1129 3.1207 3.3516 3.3618 3.5770 3.5899 3.7830 3.7896 4.0756 4.0914 4.2938 4.3137 4.6225 4.6311 4.7310 4.7381 5.0398 5.0692 5.3257 5.3402 5.4983 5.5212 5.6843 5.6904 5.8179 5.8351 6.2265 6.2276 8.0440 8.0456 8.5479 8.5659 8.6036 8.6272 8.9539 8.9587 9.1855 9.1977 9.4191 9.4223 9.7685 9.7718 10.0389 10.0428 10.3872 10.3918 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 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 =-0.5000-0.5686 0.1424 ( 14358 PWs) bands (ev): -6.4870 -6.4870 -5.9154 -5.9154 -5.8777 -5.8777 -5.3276 -5.3276 -5.2686 -5.2686 -3.5092 -3.5092 -3.4048 -3.4048 -2.8260 -2.8260 -2.1980 -2.1980 -2.1655 -2.1655 -2.1286 -2.1286 -2.1132 -2.1132 -2.0457 -2.0457 -2.0190 -2.0190 -1.9439 -1.9439 -1.7548 -1.7548 -1.5601 -1.5601 -1.5393 -1.5393 -1.4886 -1.4886 -1.4766 -1.4766 -1.4072 -1.4072 -1.4010 -1.4010 -1.3836 -1.3836 -1.3766 -1.3766 -1.2590 -1.2590 -1.2488 -1.2488 -1.2248 -1.2248 -0.1812 -0.1812 0.8796 0.8796 1.6071 1.6071 1.6488 1.6488 2.8654 2.8654 3.3124 3.3124 3.4397 3.4397 3.8582 3.8582 3.9046 3.9046 4.3628 4.3628 4.5464 4.5464 4.8264 4.8264 5.0383 5.0383 5.2176 5.2176 5.5547 5.5547 5.6825 5.6825 5.7662 5.7662 6.0543 6.0543 6.2762 6.2762 7.7155 7.7155 8.3962 8.3962 8.5426 8.5426 8.9692 8.9692 9.0209 9.0209 9.2668 9.2668 9.4227 9.4227 9.7191 9.7191 10.1009 10.1009 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 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 =-0.5000-0.5686 0.4148 ( 14315 PWs) bands (ev): -6.3387 -6.3387 -5.9602 -5.9602 -5.8962 -5.8962 -5.8249 -5.8247 -4.6428 -4.6419 -4.0048 -4.0025 -3.0812 -3.0735 -2.8809 -2.8757 -2.1815 -2.1802 -2.1664 -2.1648 -2.1326 -2.1280 -2.1206 -2.1203 -2.0646 -2.0632 -2.0355 -2.0332 -1.8745 -1.8692 -1.7892 -1.7826 -1.5530 -1.5459 -1.5386 -1.5338 -1.4934 -1.4869 -1.4856 -1.4721 -1.4440 -1.4373 -1.4070 -1.4033 -1.3856 -1.3814 -1.3769 -1.3702 -1.3026 -1.2969 -1.2819 -1.2803 -1.0246 -1.0238 -0.5824 -0.5820 1.1768 1.1769 1.8744 1.8786 2.2380 2.2387 2.3542 2.3556 3.2175 3.2187 3.3964 3.3983 3.6890 3.6951 4.1006 4.1035 4.2921 4.2960 4.4251 4.4278 4.6333 4.6448 4.8709 4.8762 5.1788 5.1865 5.3212 5.3272 5.7026 5.7157 5.7577 5.7681 5.9732 5.9764 6.3699 6.3721 8.2141 8.2190 8.5445 8.5515 8.7321 8.7391 8.8514 8.8516 8.9679 8.9694 9.2075 9.2085 9.5794 9.5819 9.5935 9.5938 9.9540 9.9574 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 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 6.9295 ev ! total energy = -570.36621430 Ry Harris-Foulkes estimate = -570.36621425 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -159.87847056 Ry hartree contribution = 138.81692098 Ry xc contribution = -169.62415136 Ry ewald contribution = -379.68051335 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Cd2As3I.save init_run : 20.57s CPU 30.25s WALL ( 1 calls) electrons : 647.33s CPU 658.78s WALL ( 1 calls) Called by init_run: wfcinit : 12.98s CPU 14.24s WALL ( 1 calls) potinit : 1.98s CPU 4.07s WALL ( 1 calls) Called by electrons: c_bands : 509.78s CPU 517.53s WALL ( 13 calls) sum_band : 115.02s CPU 116.47s WALL ( 13 calls) v_of_rho : 1.13s CPU 2.19s WALL ( 13 calls) v_h : 0.09s CPU 0.12s WALL ( 13 calls) v_xc : 1.03s CPU 1.42s WALL ( 13 calls) newd : 21.40s CPU 21.72s WALL ( 13 calls) mix_rho : 1.03s CPU 1.85s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.81s CPU 0.96s WALL ( 702 calls) cegterg : 495.29s CPU 502.76s WALL ( 338 calls) Called by sum_band: sum_band:bec : 3.60s CPU 3.81s WALL ( 338 calls) addusdens : 10.72s CPU 10.74s WALL ( 13 calls) Called by *egterg: h_psi : 274.45s CPU 277.06s WALL ( 1331 calls) s_psi : 27.34s CPU 27.60s WALL ( 1331 calls) g_psi : 0.57s CPU 0.57s WALL ( 967 calls) cdiaghg : 114.16s CPU 114.67s WALL ( 1279 calls) cegterg:over : 38.84s CPU 38.89s WALL ( 967 calls) cegterg:upda : 15.38s CPU 15.51s WALL ( 967 calls) cegterg:last : 7.69s CPU 7.75s WALL ( 338 calls) Called by h_psi: h_psi:vloc : 214.88s CPU 216.46s WALL ( 1331 calls) h_psi:vnl : 58.56s CPU 59.49s WALL ( 1331 calls) add_vuspsi : 24.38s CPU 24.91s WALL ( 1331 calls) General routines calbec : 46.44s CPU 46.54s WALL ( 1669 calls) fft : 2.76s CPU 4.08s WALL ( 397 calls) ffts : 0.15s CPU 0.41s WALL ( 104 calls) fftw : 226.33s CPU 228.11s WALL ( 481784 calls) interpolate : 0.72s CPU 1.05s WALL ( 104 calls) Parallel routines fft_scatter : 140.09s CPU 140.77s WALL ( 482285 calls) PWSCF : 11m24.02s CPU 12m25.56s WALL This run was terminated on: 6:59: 9 21Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=