Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 146 89 24 6490 3071 444 Max 147 90 25 6493 3093 447 Sum 5271 3209 879 233675 110895 16049 bravais-lattice index = 14 lattice parameter (alat) = 16.1357 a.u. unit-cell volume = 3244.3821 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 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)= 16.135712 celldm(2)= 1.000000 celldm(3)= 0.797655 celldm(4)= 0.006306 celldm(5)= 0.006306 celldm(6)= 0.250168 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.250168 0.968202 0.000000 ) a(3) = ( 0.005030 0.003896 0.797630 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.258384 -0.005044 ) b(2) = ( 0.000000 1.032842 -0.005044 ) b(3) = ( 0.000000 0.000000 1.253714 ) PseudoPot. # 1 for As read from file: /users/gautes/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. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Al 3.00 26.98150 Al( 1.00) Sr 10.00 87.62000 Sr( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3134286), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6268572), wk = 0.0277778 k( 4) = ( 0.0000000 0.3442806 -0.0016814), wk = 0.0555556 k( 5) = ( 0.0000000 0.3442806 0.3117472), wk = 0.0555556 k( 6) = ( 0.0000000 0.3442806 -0.6285386), wk = 0.0555556 k( 7) = ( 0.0000000 0.3442806 -0.3151100), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0861279 -0.0016814), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0861279 0.3117472), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0861279 -0.6285386), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0861279 -0.3151100), wk = 0.0555556 k( 12) = ( 0.3333333 0.2581527 -0.0033629), wk = 0.0555556 k( 13) = ( 0.3333333 0.2581527 0.3100657), wk = 0.0555556 k( 14) = ( 0.3333333 0.2581527 -0.6302201), wk = 0.0555556 k( 15) = ( 0.3333333 0.2581527 -0.3167915), wk = 0.0555556 k( 16) = ( 0.3333333 -0.4304085 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.4304085 0.3134286), wk = 0.0555556 k( 18) = ( 0.3333333 -0.4304085 -0.6268572), wk = 0.0555556 k( 19) = ( 0.3333333 -0.4304085 -0.3134286), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0555556 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.3333333 -0.2500000), wk = 0.0555556 Dense grid: 233675 G-vectors FFT dimensions: ( 90, 90, 72) Smooth grid: 110895 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.59 Mb ( 778, 134) NL pseudopotentials 2.68 Mb ( 389, 452) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6491) G-vector shells 0.05 Mb ( 6311) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.36 Mb ( 778, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.85 Mb ( 452, 2, 134) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 111.94353, renormalised to 112.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 10.6 secs per-process dynamical memory: 92.3 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.06E-04, avg # of iterations = 3.8 total cpu time spent up to now is 47.2 secs total energy = -606.12283996 Ry Harris-Foulkes estimate = -606.49322097 Ry estimated scf accuracy < 0.68973253 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-04, avg # of iterations = 5.6 total cpu time spent up to now is 70.4 secs total energy = -606.18458345 Ry Harris-Foulkes estimate = -606.44971042 Ry estimated scf accuracy < 0.48302916 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-04, avg # of iterations = 5.0 total cpu time spent up to now is 90.3 secs total energy = -606.30162372 Ry Harris-Foulkes estimate = -606.37665527 Ry estimated scf accuracy < 0.19678030 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 3.0 total cpu time spent up to now is 107.0 secs total energy = -606.33696973 Ry Harris-Foulkes estimate = -606.33807781 Ry estimated scf accuracy < 0.00528610 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-06, avg # of iterations = 7.4 total cpu time spent up to now is 133.9 secs total energy = -606.33788380 Ry Harris-Foulkes estimate = -606.33875713 Ry estimated scf accuracy < 0.00206388 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 2.4 total cpu time spent up to now is 150.0 secs total energy = -606.33826250 Ry Harris-Foulkes estimate = -606.33832353 Ry estimated scf accuracy < 0.00016895 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 2.1 total cpu time spent up to now is 166.1 secs total energy = -606.33829585 Ry Harris-Foulkes estimate = -606.33829905 Ry estimated scf accuracy < 0.00001046 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-09, avg # of iterations = 3.0 total cpu time spent up to now is 183.6 secs total energy = -606.33829931 Ry Harris-Foulkes estimate = -606.33829960 Ry estimated scf accuracy < 0.00000153 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 2.1 total cpu time spent up to now is 200.0 secs total energy = -606.33829965 Ry Harris-Foulkes estimate = -606.33829969 Ry estimated scf accuracy < 0.00000026 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-10, avg # of iterations = 2.1 total cpu time spent up to now is 215.1 secs total energy = -606.33829969 Ry Harris-Foulkes estimate = -606.33829970 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 3.1 total cpu time spent up to now is 234.0 secs total energy = -606.33829970 Ry Harris-Foulkes estimate = -606.33829971 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 2.0 total cpu time spent up to now is 249.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13843 PWs) bands (ev): -28.6271 -28.6271 -28.6210 -28.6210 -28.6201 -28.6201 -28.6181 -28.6181 -28.1564 -28.1564 -28.1428 -28.1428 -11.4770 -11.4770 -11.4690 -11.4690 -11.4647 -11.4647 -11.4327 -11.4327 -11.0706 -11.0706 -11.0173 -11.0173 -10.3840 -10.3840 -10.3674 -10.3674 -10.3653 -10.3653 -10.3332 -10.3332 -10.3198 -10.3198 -10.2929 -10.2929 -10.2857 -10.2857 -10.2535 -10.2535 -9.9823 -9.9823 -9.9088 -9.9088 -9.8898 -9.8898 -9.8423 -9.8423 -4.5416 -4.5416 -3.8090 -3.8090 -3.7048 -3.7048 -3.1915 -3.1915 -3.1864 -3.1864 -3.1631 -3.1631 -3.0007 -3.0007 -2.9822 -2.9822 1.0361 1.0361 1.5265 1.5265 2.0908 2.0908 2.6237 2.6237 3.1791 3.1791 3.2665 3.2665 3.3488 3.3488 3.6964 3.6964 3.8535 3.8535 4.3371 4.3371 4.6583 4.6583 4.7604 4.7604 5.0284 5.0284 5.0673 5.0673 5.1183 5.1183 5.1666 5.1666 5.2561 5.2561 5.4512 5.4512 5.5301 5.5301 5.8109 5.8109 5.8656 5.8656 6.0973 6.0973 6.3185 6.3185 6.7027 6.7027 7.8505 7.8505 7.8527 7.8527 8.1546 8.1546 8.3583 8.3583 8.5114 8.5114 8.6486 8.6486 8.6625 8.6625 9.2074 9.2074 9.3199 9.3199 9.5201 9.5201 9.6230 9.6230 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.3134 ( 13856 PWs) bands (ev): -28.6262 -28.6262 -28.6219 -28.6219 -28.6197 -28.6197 -28.6183 -28.6183 -28.1544 -28.1544 -28.1448 -28.1448 -11.4766 -11.4766 -11.4708 -11.4708 -11.4606 -11.4606 -11.4381 -11.4381 -11.0635 -11.0635 -11.0257 -11.0257 -10.3835 -10.3835 -10.3731 -10.3731 -10.3591 -10.3591 -10.3407 -10.3407 -10.3172 -10.3172 -10.2944 -10.2944 -10.2790 -10.2790 -10.2593 -10.2593 -9.9738 -9.9738 -9.9107 -9.9107 -9.8924 -9.8924 -9.8464 -9.8464 -4.4127 -4.4127 -3.8724 -3.8724 -3.6460 -3.6460 -3.1764 -3.1764 -3.1556 -3.1556 -3.1484 -3.1484 -3.1382 -3.1382 -3.0282 -3.0282 1.2610 1.2610 1.5670 1.5670 1.9573 1.9573 2.2360 2.2360 3.1737 3.1737 3.3406 3.3406 3.7075 3.7075 3.7879 3.7879 4.1083 4.1083 4.2849 4.2849 4.4616 4.4616 4.6862 4.6862 4.7845 4.7845 5.0905 5.0905 5.1201 5.1201 5.1804 5.1804 5.2920 5.2920 5.4644 5.4644 5.5389 5.5389 5.7141 5.7141 5.7801 5.7801 5.9267 5.9267 6.0995 6.0995 6.2474 6.2474 8.0631 8.0631 8.1871 8.1871 8.3603 8.3603 8.5154 8.5154 8.6483 8.6483 8.7450 8.7450 8.8388 8.8388 9.0835 9.0835 9.3518 9.3518 9.4020 9.4020 9.4864 9.4864 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 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 0.0000 0.0000 k = 0.0000 0.0000-0.6269 ( 13904 PWs) bands (ev): -28.6241 -28.6241 -28.6241 -28.6241 -28.6190 -28.6190 -28.6190 -28.6190 -28.1496 -28.1496 -28.1496 -28.1496 -11.4744 -11.4744 -11.4744 -11.4744 -11.4501 -11.4501 -11.4501 -11.4501 -11.0453 -11.0453 -11.0453 -11.0453 -10.3788 -10.3788 -10.3788 -10.3788 -10.3534 -10.3534 -10.3534 -10.3534 -10.3038 -10.3038 -10.3038 -10.3038 -10.2694 -10.2694 -10.2694 -10.2694 -9.9466 -9.9466 -9.9466 -9.9466 -9.8651 -9.8651 -9.8651 -9.8651 -4.1110 -4.1110 -4.1110 -4.1110 -3.4646 -3.4646 -3.4646 -3.4646 -3.1267 -3.1267 -3.1266 -3.1266 -3.0816 -3.0816 -3.0816 -3.0816 1.6801 1.6801 1.6801 1.6801 1.7350 1.7350 1.7350 1.7350 3.4630 3.4630 3.4630 3.4630 3.9279 3.9279 3.9279 3.9279 4.1092 4.1092 4.1092 4.1092 4.3470 4.3470 4.3470 4.3470 4.9550 4.9550 4.9550 4.9550 5.1599 5.1599 5.1599 5.1599 5.2295 5.2295 5.2295 5.2295 5.5157 5.5157 5.5157 5.5157 5.9200 5.9200 5.9200 5.9200 6.0981 6.0981 6.0981 6.0981 8.2056 8.2056 8.2056 8.2056 8.4269 8.4269 8.4270 8.4270 8.7643 8.7643 8.7643 8.7643 9.0199 9.0199 9.0199 9.0199 9.2697 9.2697 9.2697 9.2697 9.5319 9.5319 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 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 0.0000 0.0000 k = 0.0000 0.3443-0.0017 ( 13839 PWs) bands (ev): -28.6263 -28.6263 -28.6216 -28.6216 -28.6197 -28.6197 -28.6186 -28.6186 -28.1564 -28.1564 -28.1428 -28.1428 -11.4752 -11.4752 -11.4706 -11.4706 -11.4603 -11.4603 -11.4357 -11.4357 -11.0702 -11.0702 -11.0186 -11.0186 -10.3793 -10.3793 -10.3643 -10.3643 -10.3528 -10.3528 -10.3385 -10.3385 -10.3156 -10.3156 -10.2989 -10.2989 -10.2940 -10.2940 -10.2598 -10.2598 -9.9809 -9.9809 -9.9105 -9.9105 -9.8898 -9.8898 -9.8436 -9.8436 -4.3876 -4.3876 -4.0346 -4.0346 -3.5483 -3.5483 -3.3188 -3.3188 -3.2251 -3.2251 -3.1891 -3.1891 -2.9999 -2.9999 -2.9269 -2.9269 1.1675 1.1675 1.4250 1.4250 2.3433 2.3433 2.6646 2.6646 3.1833 3.1833 3.3565 3.3565 3.4610 3.4610 3.8985 3.8985 3.9903 3.9903 4.2210 4.2210 4.5489 4.5489 4.6085 4.6085 4.7447 4.7447 4.8908 4.8908 4.9870 4.9870 5.1172 5.1172 5.2867 5.2867 5.4021 5.4021 5.4640 5.4640 5.5846 5.5846 5.7087 5.7087 5.8825 5.8825 5.9566 5.9566 6.4115 6.4115 8.1482 8.1482 8.2356 8.2356 8.3275 8.3275 8.7395 8.7395 8.8697 8.8697 9.0202 9.0202 9.1432 9.1432 9.2019 9.2019 9.4975 9.4975 9.6281 9.6281 9.7748 9.7748 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 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 0.0000 0.0000 k = 0.0000 0.3443 0.3117 ( 13870 PWs) bands (ev): -28.6254 -28.6254 -28.6220 -28.6220 -28.6202 -28.6202 -28.6186 -28.6186 -28.1544 -28.1544 -28.1448 -28.1448 -11.4757 -11.4757 -11.4684 -11.4684 -11.4593 -11.4593 -11.4411 -11.4411 -11.0635 -11.0635 -11.0268 -11.0268 -10.3798 -10.3798 -10.3666 -10.3666 -10.3497 -10.3497 -10.3420 -10.3420 -10.3183 -10.3183 -10.2998 -10.2998 -10.2877 -10.2877 -10.2641 -10.2641 -9.9741 -9.9741 -9.9118 -9.9118 -9.8923 -9.8923 -9.8463 -9.8463 -4.2735 -4.2735 -3.9924 -3.9924 -3.5407 -3.5407 -3.3494 -3.3494 -3.2038 -3.2038 -3.1756 -3.1756 -3.0759 -3.0759 -3.0298 -3.0298 1.4071 1.4071 1.5117 1.5117 2.2229 2.2229 2.3752 2.3752 3.1945 3.1945 3.3887 3.3887 3.5778 3.5778 3.9539 3.9539 4.0869 4.0869 4.1296 4.1296 4.4203 4.4203 4.5765 4.5765 4.7217 4.7217 4.7995 4.7995 4.9983 4.9983 5.1389 5.1389 5.2603 5.2603 5.3211 5.3211 5.5169 5.5169 5.6050 5.6050 5.6878 5.6878 5.8228 5.8228 5.9822 5.9822 6.1450 6.1450 8.0873 8.0873 8.1850 8.1850 8.4941 8.4941 8.5964 8.5964 8.7217 8.7217 8.9864 8.9864 9.2020 9.2020 9.3283 9.3283 9.5093 9.5093 9.6903 9.6903 9.8166 9.8166 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 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 0.0000 0.0000 k = 0.0000 0.3443-0.6285 ( 13861 PWs) bands (ev): -28.6242 -28.6242 -28.6228 -28.6228 -28.6203 -28.6203 -28.6189 -28.6189 -28.1496 -28.1496 -28.1496 -28.1496 -11.4748 -11.4748 -11.4676 -11.4676 -11.4556 -11.4556 -11.4492 -11.4492 -11.0461 -11.0461 -11.0455 -11.0455 -10.3808 -10.3808 -10.3628 -10.3628 -10.3560 -10.3560 -10.3442 -10.3442 -10.3137 -10.3137 -10.3021 -10.3021 -10.2876 -10.2876 -10.2658 -10.2658 -9.9488 -9.9488 -9.9466 -9.9466 -9.8648 -9.8648 -9.8639 -9.8639 -4.0497 -4.0497 -4.0196 -4.0196 -3.5262 -3.5262 -3.4919 -3.4919 -3.2038 -3.2038 -3.1532 -3.1532 -3.1133 -3.1133 -3.0825 -3.0825 1.7349 1.7349 1.7994 1.7994 1.8804 1.8804 1.9870 1.9870 3.2789 3.2789 3.5744 3.5744 3.6996 3.6996 3.8112 3.8112 3.8863 3.8863 4.0217 4.0217 4.4175 4.4175 4.5941 4.5941 4.8293 4.8293 4.9662 4.9662 5.0290 5.0290 5.0790 5.0790 5.1866 5.1866 5.2975 5.2975 5.4567 5.4567 5.5496 5.5496 5.6614 5.6614 5.7645 5.7645 5.8887 5.8887 6.0827 6.0827 8.0515 8.0515 8.4237 8.4237 8.5034 8.5034 8.6204 8.6204 8.7213 8.7213 8.9767 8.9767 9.1630 9.1630 9.3093 9.3093 9.4604 9.4604 9.5957 9.5957 9.7210 9.7210 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 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 0.0000 0.0000 k = 0.0000 0.3443-0.3151 ( 13866 PWs) bands (ev): -28.6257 -28.6257 -28.6215 -28.6215 -28.6202 -28.6202 -28.6188 -28.6188 -28.1544 -28.1544 -28.1448 -28.1448 -11.4747 -11.4747 -11.4681 -11.4681 -11.4614 -11.4614 -11.4403 -11.4403 -11.0634 -11.0634 -11.0268 -11.0268 -10.3808 -10.3808 -10.3635 -10.3635 -10.3545 -10.3545 -10.3375 -10.3375 -10.3201 -10.3201 -10.2992 -10.2992 -10.2899 -10.2899 -10.2626 -10.2626 -9.9735 -9.9735 -9.9117 -9.9117 -9.8930 -9.8930 -9.8463 -9.8463 -4.2720 -4.2720 -3.9848 -3.9848 -3.5800 -3.5800 -3.3413 -3.3413 -3.1936 -3.1936 -3.1569 -3.1569 -3.0641 -3.0641 -3.0443 -3.0443 1.3649 1.3649 1.5800 1.5800 2.1485 2.1485 2.3759 2.3759 3.2402 3.2402 3.4003 3.4003 3.5124 3.5124 3.8361 3.8361 4.0563 4.0563 4.2773 4.2773 4.5164 4.5164 4.6010 4.6010 4.6309 4.6309 4.8817 4.8817 5.0056 5.0056 5.1069 5.1069 5.2530 5.2530 5.3292 5.3292 5.5130 5.5130 5.5821 5.5821 5.7201 5.7201 5.8846 5.8846 5.9497 5.9497 6.1590 6.1590 8.1030 8.1030 8.2095 8.2095 8.5267 8.5267 8.5440 8.5440 8.7984 8.7984 8.9668 8.9668 9.1748 9.1748 9.3226 9.3226 9.5150 9.5150 9.6462 9.6462 9.6845 9.6845 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 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 0.0000 0.0000 k = 0.3333-0.0861-0.0017 ( 13839 PWs) bands (ev): -28.6264 -28.6264 -28.6216 -28.6216 -28.6197 -28.6197 -28.6186 -28.6186 -28.1564 -28.1564 -28.1428 -28.1428 -11.4752 -11.4752 -11.4706 -11.4706 -11.4603 -11.4603 -11.4357 -11.4357 -11.0702 -11.0702 -11.0186 -11.0186 -10.3793 -10.3793 -10.3643 -10.3643 -10.3528 -10.3528 -10.3385 -10.3385 -10.3156 -10.3156 -10.2989 -10.2989 -10.2940 -10.2940 -10.2598 -10.2598 -9.9809 -9.9809 -9.9105 -9.9105 -9.8898 -9.8898 -9.8436 -9.8436 -4.3876 -4.3876 -4.0346 -4.0346 -3.5483 -3.5483 -3.3188 -3.3188 -3.2250 -3.2250 -3.1891 -3.1891 -2.9999 -2.9999 -2.9269 -2.9269 1.1675 1.1675 1.4250 1.4250 2.3433 2.3433 2.6646 2.6646 3.1833 3.1833 3.3565 3.3565 3.4610 3.4610 3.8985 3.8985 3.9903 3.9903 4.2210 4.2210 4.5489 4.5489 4.6085 4.6085 4.7447 4.7447 4.8908 4.8908 4.9870 4.9870 5.1172 5.1172 5.2867 5.2867 5.4021 5.4021 5.4640 5.4640 5.5846 5.5846 5.7087 5.7087 5.8824 5.8824 5.9566 5.9566 6.4115 6.4115 8.1482 8.1482 8.2356 8.2356 8.3275 8.3275 8.7395 8.7395 8.8697 8.8697 9.0202 9.0202 9.1432 9.1432 9.2019 9.2019 9.4975 9.4975 9.6281 9.6281 9.7748 9.7748 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 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 0.0000 0.0000 k = 0.3333-0.0861 0.3117 ( 13870 PWs) bands (ev): -28.6255 -28.6255 -28.6220 -28.6220 -28.6202 -28.6202 -28.6186 -28.6186 -28.1544 -28.1544 -28.1448 -28.1448 -11.4757 -11.4757 -11.4684 -11.4684 -11.4593 -11.4593 -11.4411 -11.4411 -11.0635 -11.0635 -11.0268 -11.0268 -10.3798 -10.3798 -10.3666 -10.3666 -10.3497 -10.3497 -10.3420 -10.3420 -10.3183 -10.3183 -10.2998 -10.2998 -10.2877 -10.2877 -10.2641 -10.2641 -9.9741 -9.9741 -9.9118 -9.9118 -9.8923 -9.8923 -9.8463 -9.8463 -4.2735 -4.2735 -3.9924 -3.9924 -3.5407 -3.5407 -3.3494 -3.3494 -3.2038 -3.2038 -3.1757 -3.1757 -3.0759 -3.0759 -3.0298 -3.0298 1.4071 1.4071 1.5117 1.5117 2.2229 2.2229 2.3752 2.3752 3.1945 3.1945 3.3887 3.3887 3.5778 3.5778 3.9539 3.9539 4.0869 4.0869 4.1296 4.1296 4.4203 4.4203 4.5766 4.5766 4.7217 4.7217 4.7995 4.7995 4.9983 4.9983 5.1389 5.1389 5.2603 5.2603 5.3211 5.3211 5.5169 5.5169 5.6050 5.6050 5.6878 5.6878 5.8228 5.8228 5.9822 5.9822 6.1450 6.1450 8.0873 8.0873 8.1850 8.1850 8.4941 8.4941 8.5964 8.5964 8.7217 8.7217 8.9864 8.9864 9.2020 9.2020 9.3283 9.3283 9.5093 9.5093 9.6903 9.6903 9.8166 9.8166 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 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 0.0000 0.0000 k = 0.3333-0.0861-0.6285 ( 13861 PWs) bands (ev): -28.6242 -28.6242 -28.6228 -28.6228 -28.6203 -28.6203 -28.6189 -28.6189 -28.1496 -28.1496 -28.1496 -28.1496 -11.4748 -11.4748 -11.4676 -11.4676 -11.4556 -11.4556 -11.4492 -11.4492 -11.0461 -11.0461 -11.0455 -11.0455 -10.3808 -10.3808 -10.3628 -10.3628 -10.3560 -10.3560 -10.3442 -10.3442 -10.3137 -10.3137 -10.3021 -10.3021 -10.2876 -10.2876 -10.2658 -10.2658 -9.9488 -9.9488 -9.9466 -9.9466 -9.8648 -9.8648 -9.8639 -9.8639 -4.0497 -4.0497 -4.0196 -4.0196 -3.5262 -3.5262 -3.4919 -3.4919 -3.2038 -3.2038 -3.1532 -3.1532 -3.1133 -3.1133 -3.0825 -3.0825 1.7349 1.7349 1.7994 1.7994 1.8804 1.8804 1.9870 1.9870 3.2789 3.2789 3.5744 3.5744 3.6996 3.6996 3.8112 3.8112 3.8863 3.8863 4.0217 4.0217 4.4175 4.4175 4.5941 4.5941 4.8294 4.8294 4.9662 4.9662 5.0290 5.0290 5.0790 5.0790 5.1866 5.1866 5.2975 5.2975 5.4567 5.4567 5.5496 5.5496 5.6614 5.6614 5.7645 5.7645 5.8887 5.8887 6.0828 6.0828 8.0515 8.0515 8.4237 8.4237 8.5034 8.5034 8.6204 8.6204 8.7213 8.7213 8.9767 8.9767 9.1630 9.1630 9.3093 9.3093 9.4604 9.4604 9.5957 9.5957 9.7210 9.7210 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 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 0.0000 0.0000 k = 0.3333-0.0861-0.3151 ( 13866 PWs) bands (ev): -28.6257 -28.6257 -28.6215 -28.6215 -28.6202 -28.6202 -28.6189 -28.6189 -28.1544 -28.1544 -28.1448 -28.1448 -11.4747 -11.4747 -11.4681 -11.4681 -11.4614 -11.4614 -11.4403 -11.4403 -11.0634 -11.0634 -11.0268 -11.0268 -10.3808 -10.3808 -10.3635 -10.3635 -10.3545 -10.3545 -10.3375 -10.3375 -10.3201 -10.3201 -10.2992 -10.2992 -10.2899 -10.2899 -10.2626 -10.2626 -9.9735 -9.9735 -9.9117 -9.9117 -9.8930 -9.8930 -9.8463 -9.8463 -4.2720 -4.2720 -3.9848 -3.9848 -3.5800 -3.5800 -3.3413 -3.3413 -3.1936 -3.1936 -3.1569 -3.1569 -3.0641 -3.0641 -3.0443 -3.0443 1.3649 1.3649 1.5800 1.5800 2.1485 2.1485 2.3759 2.3759 3.2402 3.2402 3.4003 3.4003 3.5124 3.5124 3.8361 3.8361 4.0563 4.0563 4.2773 4.2773 4.5164 4.5164 4.6010 4.6010 4.6309 4.6309 4.8817 4.8817 5.0056 5.0056 5.1069 5.1069 5.2530 5.2530 5.3292 5.3292 5.5130 5.5130 5.5821 5.5821 5.7201 5.7201 5.8846 5.8846 5.9497 5.9497 6.1590 6.1590 8.1030 8.1030 8.2095 8.2095 8.5267 8.5267 8.5440 8.5440 8.7984 8.7984 8.9668 8.9668 9.1748 9.1748 9.3226 9.3226 9.5150 9.5150 9.6462 9.6462 9.6845 9.6845 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 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 0.0000 0.0000 k = 0.3333 0.2582-0.0034 ( 13853 PWs) bands (ev): -28.6255 -28.6255 -28.6216 -28.6216 -28.6207 -28.6207 -28.6184 -28.6184 -28.1564 -28.1564 -28.1428 -28.1428 -11.4758 -11.4758 -11.4648 -11.4648 -11.4599 -11.4599 -11.4397 -11.4397 -11.0704 -11.0704 -11.0191 -11.0191 -10.3696 -10.3696 -10.3622 -10.3622 -10.3498 -10.3498 -10.3361 -10.3361 -10.3198 -10.3198 -10.3022 -10.3022 -10.2935 -10.2935 -10.2716 -10.2716 -9.9818 -9.9818 -9.9121 -9.9121 -9.8896 -9.8896 -9.8428 -9.8428 -4.3584 -4.3584 -3.8481 -3.8481 -3.8395 -3.8395 -3.2800 -3.2800 -3.1898 -3.1898 -3.1589 -3.1589 -3.0468 -3.0468 -2.9165 -2.9165 1.1253 1.1253 1.4298 1.4298 2.4416 2.4416 2.7469 2.7469 3.1868 3.1868 3.4260 3.4260 3.5438 3.5438 3.6197 3.6197 3.9164 3.9164 3.9698 3.9698 4.4691 4.4691 4.6064 4.6064 4.8143 4.8143 5.0392 5.0392 5.1143 5.1143 5.1924 5.1924 5.2699 5.2699 5.4073 5.4073 5.4585 5.4585 5.5183 5.5183 5.8469 5.8469 5.9457 5.9457 6.0463 6.0463 6.4214 6.4214 8.0876 8.0876 8.1241 8.1241 8.2505 8.2505 8.8561 8.8561 8.8740 8.8740 9.0570 9.0570 9.1255 9.1255 9.1543 9.1543 9.4377 9.4377 9.5125 9.5125 9.7158 9.7192 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 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 0.0000 0.0000 k = 0.3333 0.2582 0.3101 ( 13864 PWs) bands (ev): -28.6245 -28.6245 -28.6217 -28.6217 -28.6215 -28.6215 -28.6186 -28.6186 -28.1544 -28.1544 -28.1448 -28.1448 -11.4750 -11.4750 -11.4619 -11.4619 -11.4605 -11.4605 -11.4456 -11.4456 -11.0638 -11.0638 -11.0272 -11.0272 -10.3695 -10.3695 -10.3632 -10.3632 -10.3489 -10.3489 -10.3406 -10.3406 -10.3211 -10.3211 -10.3022 -10.3022 -10.2874 -10.2874 -10.2767 -10.2767 -9.9751 -9.9751 -9.9117 -9.9117 -9.8928 -9.8928 -9.8461 -9.8461 -4.2588 -4.2588 -3.8847 -3.8847 -3.6902 -3.6902 -3.2610 -3.2610 -3.2182 -3.2182 -3.2034 -3.2034 -3.1186 -3.1186 -3.0169 -3.0169 1.3255 1.3255 1.5474 1.5474 2.2785 2.2785 2.4005 2.4005 3.2395 3.2395 3.5064 3.5064 3.6389 3.6389 3.8238 3.8238 3.8719 3.8719 4.2444 4.2444 4.4856 4.4856 4.5085 4.5085 4.8280 4.8280 4.8818 4.8818 4.9379 4.9379 4.9870 4.9870 5.3004 5.3004 5.3516 5.3516 5.4013 5.4013 5.5951 5.5951 5.7158 5.7158 5.8238 5.8238 5.9276 5.9276 6.0442 6.0442 8.3215 8.3215 8.3915 8.3915 8.5004 8.5004 8.7437 8.7437 8.9878 8.9878 9.0550 9.0550 9.2502 9.2502 9.3827 9.3827 9.4436 9.4436 9.6148 9.6148 9.7355 9.7355 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 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 0.0000 0.0000 k = 0.3333 0.2582-0.6302 ( 13858 PWs) bands (ev): -28.6234 -28.6234 -28.6223 -28.6223 -28.6208 -28.6208 -28.6197 -28.6197 -28.1496 -28.1496 -28.1496 -28.1496 -11.4697 -11.4697 -11.4655 -11.4655 -11.4575 -11.4575 -11.4531 -11.4531 -11.0466 -11.0466 -11.0457 -11.0457 -10.3691 -10.3691 -10.3588 -10.3588 -10.3547 -10.3547 -10.3467 -10.3467 -10.3152 -10.3152 -10.3042 -10.3042 -10.2909 -10.2909 -10.2747 -10.2747 -9.9493 -9.9493 -9.9466 -9.9466 -9.8655 -9.8655 -9.8639 -9.8639 -4.0398 -4.0398 -4.0079 -4.0079 -3.4760 -3.4760 -3.4241 -3.4241 -3.2472 -3.2472 -3.1962 -3.1962 -3.1607 -3.1607 -3.1028 -3.1028 1.7628 1.7628 1.7679 1.7679 1.8972 1.8972 1.9688 1.9688 3.2324 3.2324 3.2945 3.2945 3.8466 3.8466 4.0840 4.0840 4.1743 4.1743 4.2100 4.2100 4.4522 4.4522 4.5053 4.5053 4.6836 4.6836 4.8485 4.8485 5.0282 5.0282 5.0706 5.0706 5.1507 5.1507 5.2014 5.2014 5.3468 5.3468 5.5558 5.5558 5.6398 5.6398 5.6682 5.6682 5.8037 5.8037 5.9275 5.9275 8.2174 8.2174 8.2929 8.2929 8.8183 8.8183 9.0233 9.0233 9.1524 9.1524 9.2848 9.2848 9.4611 9.4611 9.5776 9.5776 9.5930 9.5930 9.6745 9.6745 9.6988 9.6988 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 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 0.0000 0.0000 k = 0.3333 0.2582-0.3168 ( 13847 PWs) bands (ev): -28.6250 -28.6250 -28.6209 -28.6209 -28.6207 -28.6207 -28.6196 -28.6196 -28.1544 -28.1544 -28.1448 -28.1448 -11.4711 -11.4711 -11.4649 -11.4649 -11.4632 -11.4632 -11.4437 -11.4437 -11.0636 -11.0636 -11.0273 -11.0273 -10.3701 -10.3701 -10.3613 -10.3613 -10.3526 -10.3526 -10.3369 -10.3369 -10.3202 -10.3202 -10.3065 -10.3065 -10.2897 -10.2897 -10.2725 -10.2725 -9.9740 -9.9740 -9.9114 -9.9114 -9.8944 -9.8944 -9.8460 -9.8460 -4.2542 -4.2542 -3.8486 -3.8486 -3.7681 -3.7681 -3.2282 -3.2282 -3.2051 -3.2051 -3.1552 -3.1552 -3.1490 -3.1490 -3.0372 -3.0372 1.2952 1.2952 1.6281 1.6281 2.1682 2.1682 2.4123 2.4123 3.1925 3.1925 3.4002 3.4002 3.5636 3.5636 3.8214 3.8214 4.1642 4.1642 4.3361 4.3361 4.3924 4.3924 4.5328 4.5328 4.6598 4.6598 4.8485 4.8485 4.8981 4.8981 5.1143 5.1143 5.2128 5.2128 5.4197 5.4197 5.5254 5.5254 5.6721 5.6721 5.7801 5.7801 5.8228 5.8228 5.9717 5.9717 6.0755 6.0755 8.2709 8.2709 8.2835 8.2835 8.5221 8.5221 8.7810 8.7810 8.8082 8.8082 9.1550 9.1550 9.2612 9.2612 9.3130 9.3130 9.4218 9.4218 9.4930 9.4930 9.5884 9.5884 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 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 0.0000 0.0000 k = 0.3333-0.4304 0.0000 ( 13848 PWs) bands (ev): -28.6254 -28.6254 -28.6222 -28.6222 -28.6198 -28.6198 -28.6188 -28.6188 -28.1564 -28.1564 -28.1428 -28.1428 -11.4745 -11.4745 -11.4691 -11.4691 -11.4564 -11.4564 -11.4401 -11.4401 -11.0702 -11.0702 -11.0195 -11.0195 -10.3727 -10.3727 -10.3564 -10.3564 -10.3482 -10.3482 -10.3381 -10.3381 -10.3215 -10.3215 -10.2997 -10.2997 -10.2975 -10.2975 -10.2708 -10.2708 -9.9806 -9.9806 -9.9121 -9.9121 -9.8897 -9.8897 -9.8438 -9.8438 -4.1904 -4.1904 -4.1733 -4.1733 -3.6034 -3.6034 -3.3162 -3.3162 -3.2934 -3.2934 -3.1634 -3.1634 -3.0301 -3.0301 -2.8906 -2.8906 1.2824 1.2824 1.3074 1.3074 2.6225 2.6225 2.6834 2.6834 3.1226 3.1226 3.5544 3.5544 3.7261 3.7261 3.7839 3.7839 3.8724 3.8724 4.1609 4.1609 4.3013 4.3013 4.4397 4.4397 4.6241 4.6241 4.7079 4.7079 5.0493 5.0493 5.0943 5.0943 5.2130 5.2130 5.4085 5.4085 5.4796 5.4796 5.5469 5.5469 5.6169 5.6169 5.9198 5.9198 6.0534 6.0534 6.2588 6.2588 8.3255 8.3255 8.5865 8.5865 8.6139 8.6139 8.8762 8.8762 8.9030 8.9030 8.9297 8.9297 9.2604 9.2604 9.4481 9.4481 9.5385 9.5385 9.6806 9.6806 9.7012 9.7013 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 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 0.0000 0.0000 k = 0.3333-0.4304 0.3134 ( 13876 PWs) bands (ev): -28.6247 -28.6247 -28.6221 -28.6221 -28.6202 -28.6202 -28.6193 -28.6193 -28.1544 -28.1544 -28.1448 -28.1448 -11.4721 -11.4721 -11.4682 -11.4682 -11.4578 -11.4578 -11.4448 -11.4448 -11.0635 -11.0635 -11.0276 -11.0276 -10.3714 -10.3714 -10.3610 -10.3610 -10.3488 -10.3488 -10.3364 -10.3364 -10.3240 -10.3240 -10.3039 -10.3039 -10.2907 -10.2907 -10.2735 -10.2735 -9.9742 -9.9742 -9.9122 -9.9122 -9.8933 -9.8933 -9.8461 -9.8461 -4.1208 -4.1208 -4.0736 -4.0736 -3.5690 -3.5690 -3.3692 -3.3692 -3.2677 -3.2677 -3.1639 -3.1639 -3.0900 -3.0900 -3.0212 -3.0212 1.4427 1.4427 1.5214 1.5214 2.3869 2.3869 2.4412 2.4412 3.2081 3.2081 3.5172 3.5172 3.6449 3.6449 3.7597 3.7597 3.8800 3.8800 4.2614 4.2614 4.3955 4.3955 4.5309 4.5309 4.5993 4.5993 4.6904 4.6904 4.9517 4.9517 5.0454 5.0454 5.2737 5.2737 5.3817 5.3817 5.4265 5.4265 5.5825 5.5825 5.6789 5.6789 5.7874 5.7874 5.9600 5.9600 6.0075 6.0075 8.1542 8.1542 8.3735 8.3735 8.6550 8.6550 8.8258 8.8258 9.0267 9.0267 9.2820 9.2820 9.3663 9.3663 9.4055 9.4055 9.5331 9.5331 9.8051 9.8051 9.8853 9.8853 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 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 0.0000 0.0000 k = 0.3333-0.4304-0.6269 ( 13856 PWs) bands (ev): -28.6230 -28.6230 -28.6230 -28.6230 -28.6202 -28.6202 -28.6201 -28.6201 -28.1496 -28.1496 -28.1496 -28.1496 -11.4685 -11.4685 -11.4679 -11.4679 -11.4555 -11.4555 -11.4537 -11.4537 -11.0464 -11.0464 -11.0461 -11.0461 -10.3706 -10.3706 -10.3573 -10.3573 -10.3559 -10.3559 -10.3424 -10.3424 -10.3177 -10.3177 -10.3048 -10.3048 -10.2916 -10.2916 -10.2744 -10.2744 -9.9485 -9.9485 -9.9483 -9.9483 -9.8649 -9.8649 -9.8634 -9.8634 -3.9871 -3.9871 -3.9860 -3.9860 -3.5069 -3.5069 -3.5019 -3.5019 -3.2285 -3.2285 -3.2251 -3.2251 -3.1246 -3.1246 -3.1245 -3.1245 1.8480 1.8480 1.8575 1.8575 1.9982 1.9982 2.0026 2.0026 3.3215 3.3215 3.3222 3.3222 3.7021 3.7021 3.7179 3.7179 4.0377 4.0377 4.0438 4.0438 4.5666 4.5666 4.5671 4.5671 4.7778 4.7778 4.7787 4.7787 5.0050 5.0050 5.0098 5.0098 5.2280 5.2280 5.2698 5.2698 5.4919 5.4919 5.5104 5.5104 5.5959 5.5959 5.6245 5.6245 5.7931 5.7931 5.8035 5.8035 8.3349 8.3349 8.3381 8.3381 8.7441 8.7441 8.7531 8.7531 9.1406 9.1406 9.1441 9.1441 9.4262 9.4262 9.4272 9.4272 9.6983 9.6983 9.7035 9.7035 9.9898 9.9919 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 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 0.0000 0.0000 k = 0.3333-0.4304-0.3134 ( 13876 PWs) bands (ev): -28.6247 -28.6247 -28.6221 -28.6221 -28.6201 -28.6201 -28.6193 -28.6193 -28.1544 -28.1544 -28.1448 -28.1448 -11.4721 -11.4721 -11.4681 -11.4681 -11.4578 -11.4578 -11.4448 -11.4448 -11.0635 -11.0635 -11.0276 -11.0276 -10.3714 -10.3714 -10.3610 -10.3610 -10.3488 -10.3488 -10.3364 -10.3364 -10.3240 -10.3240 -10.3039 -10.3039 -10.2907 -10.2907 -10.2735 -10.2735 -9.9742 -9.9742 -9.9122 -9.9122 -9.8933 -9.8933 -9.8461 -9.8461 -4.1208 -4.1208 -4.0736 -4.0736 -3.5690 -3.5690 -3.3692 -3.3692 -3.2677 -3.2677 -3.1639 -3.1639 -3.0900 -3.0900 -3.0212 -3.0212 1.4427 1.4427 1.5214 1.5214 2.3869 2.3869 2.4412 2.4412 3.2081 3.2081 3.5172 3.5172 3.6449 3.6449 3.7597 3.7597 3.8800 3.8800 4.2614 4.2614 4.3955 4.3955 4.5309 4.5309 4.5993 4.5993 4.6904 4.6904 4.9517 4.9517 5.0454 5.0454 5.2737 5.2737 5.3817 5.3817 5.4265 5.4265 5.5825 5.5825 5.6789 5.6789 5.7874 5.7874 5.9600 5.9600 6.0075 6.0075 8.1542 8.1542 8.3735 8.3735 8.6550 8.6550 8.8258 8.8258 9.0267 9.0267 9.2820 9.2820 9.3663 9.3663 9.4055 9.4055 9.5331 9.5331 9.8051 9.8051 9.8853 9.8853 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 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 0.0000 0.0000 the Fermi energy is 6.9977 ev ! total energy = -606.33829970 Ry Harris-Foulkes estimate = -606.33829970 Ry estimated scf accuracy < 7.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -89.80567436 Ry hartree contribution = 84.15537226 Ry xc contribution = -213.27602655 Ry ewald contribution = -387.41197106 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Sr3xAlAs2x2.save init_run : 7.33s CPU 8.06s WALL ( 1 calls) electrons : 229.77s CPU 238.59s WALL ( 1 calls) Called by init_run: wfcinit : 6.32s CPU 6.89s WALL ( 1 calls) potinit : 0.18s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 197.35s CPU 203.08s WALL ( 13 calls) sum_band : 28.80s CPU 30.36s WALL ( 13 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.14s CPU 0.14s WALL ( 13 calls) newd : 3.48s CPU 5.05s WALL ( 13 calls) mix_rho : 0.12s CPU 0.13s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.81s CPU 0.88s WALL ( 513 calls) cegterg : 185.44s CPU 190.92s WALL ( 247 calls) Called by sum_band: sum_band:bec : 3.22s CPU 3.24s WALL ( 247 calls) addusdens : 2.60s CPU 4.00s WALL ( 13 calls) Called by *egterg: h_psi : 117.54s CPU 118.53s WALL ( 1165 calls) s_psi : 14.17s CPU 14.12s WALL ( 1165 calls) g_psi : 0.30s CPU 0.27s WALL ( 899 calls) cdiaghg : 34.70s CPU 35.22s WALL ( 1127 calls) cegterg:over : 9.27s CPU 9.21s WALL ( 899 calls) cegterg:upda : 7.77s CPU 7.82s WALL ( 899 calls) cegterg:last : 2.79s CPU 2.81s WALL ( 247 calls) cdiaghg:chol : 2.09s CPU 2.21s WALL ( 1127 calls) cdiaghg:inve : 1.56s CPU 1.69s WALL ( 1127 calls) cdiaghg:para : 2.97s CPU 3.04s WALL ( 2254 calls) Called by h_psi: h_psi:vloc : 88.80s CPU 89.56s WALL ( 1165 calls) h_psi:vnl : 28.16s CPU 28.35s WALL ( 1165 calls) add_vuspsi : 14.32s CPU 14.62s WALL ( 1165 calls) General routines calbec : 18.62s CPU 18.55s WALL ( 1412 calls) fft : 0.29s CPU 0.30s WALL ( 397 calls) ffts : 0.05s CPU 0.04s WALL ( 104 calls) fftw : 97.54s CPU 98.39s WALL ( 431728 calls) interpolate : 0.13s CPU 0.13s WALL ( 104 calls) Parallel routines fft_scatter : 29.51s CPU 29.82s WALL ( 432229 calls) PWSCF : 4m 4.03s CPU 4m15.88s WALL This run was terminated on: 19:18: 9 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=