Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:14:52 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 85 83 23 4601 4510 657 Max 86 84 24 4604 4529 659 Sum 3063 3021 831 165695 162661 23689 bravais-lattice index = 14 lattice parameter (alat) = 9.3069 a.u. unit-cell volume = 1682.2133 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 4 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 9.306900 celldm(2)= 1.445888 celldm(3)= 1.637766 celldm(4)= -0.113377 celldm(5)= -0.294374 celldm(6)= -0.320282 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.463092 1.369722 0.000000 ) a(3) = ( -0.482116 -0.359009 1.523468 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.338092 0.396132 ) b(2) = ( 0.000000 0.730075 0.172044 ) b(3) = ( 0.000000 0.000000 0.656397 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 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. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) P 5.00 30.97380 P( 1.00) Al 3.00 26.98150 Al( 1.00) Cs 9.00 132.90550 Cs( 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= 23 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2187990), wk = 0.0444444 k( 3) = ( 0.0000000 0.2433584 0.0573481), wk = 0.0444444 k( 4) = ( 0.0000000 0.2433584 0.2761471), wk = 0.0444444 k( 5) = ( 0.0000000 0.2433584 -0.1614509), wk = 0.0444444 k( 6) = ( 0.2000000 0.0676185 0.0792263), wk = 0.0444444 k( 7) = ( 0.2000000 0.0676185 0.2980253), wk = 0.0444444 k( 8) = ( 0.2000000 0.0676185 -0.1395727), wk = 0.0444444 k( 9) = ( 0.2000000 0.3109768 0.1365744), wk = 0.0444444 k( 10) = ( 0.2000000 0.3109768 0.3553734), wk = 0.0444444 k( 11) = ( 0.2000000 0.3109768 -0.0822246), wk = 0.0444444 k( 12) = ( 0.2000000 -0.1757399 0.0218783), wk = 0.0444444 k( 13) = ( 0.2000000 -0.1757399 0.2406773), wk = 0.0444444 k( 14) = ( 0.2000000 -0.1757399 -0.1969207), wk = 0.0444444 k( 15) = ( 0.4000000 0.1352369 0.1584527), wk = 0.0444444 k( 16) = ( 0.4000000 0.1352369 0.3772517), wk = 0.0444444 k( 17) = ( 0.4000000 0.1352369 -0.0603463), wk = 0.0444444 k( 18) = ( 0.4000000 0.3785953 0.2158008), wk = 0.0444444 k( 19) = ( 0.4000000 0.3785953 0.4345997), wk = 0.0444444 k( 20) = ( 0.4000000 0.3785953 -0.0029982), wk = 0.0444444 k( 21) = ( 0.4000000 -0.1081215 0.1011046), wk = 0.0444444 k( 22) = ( 0.4000000 -0.1081215 0.3199036), wk = 0.0444444 k( 23) = ( 0.4000000 -0.1081215 -0.1176944), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 7) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0444444 k( 10) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0444444 k( 11) = ( 0.2000000 0.3333333 -0.3333333), wk = 0.0444444 k( 12) = ( 0.2000000 -0.3333333 -0.0000000), wk = 0.0444444 k( 13) = ( 0.2000000 -0.3333333 0.3333333), wk = 0.0444444 k( 14) = ( 0.2000000 -0.3333333 -0.3333333), wk = 0.0444444 k( 15) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 16) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0444444 k( 17) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0444444 k( 18) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0444444 k( 19) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0444444 k( 20) = ( 0.4000000 0.3333333 -0.3333333), wk = 0.0444444 k( 21) = ( 0.4000000 -0.3333333 0.0000000), wk = 0.0444444 k( 22) = ( 0.4000000 -0.3333333 0.3333333), wk = 0.0444444 k( 23) = ( 0.4000000 -0.3333333 -0.3333333), wk = 0.0444444 Dense grid: 165695 G-vectors FFT dimensions: ( 54, 80, 90) Smooth grid: 162661 G-vectors FFT dimensions: ( 54, 80, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.91 Mb ( 1178, 106) NL pseudopotentials 3.47 Mb ( 589, 386) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.04 Mb ( 4601) G-vector shells 0.03 Mb ( 4561) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.62 Mb ( 1178, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 1.25 Mb ( 386, 2, 106) Arrays for rho mixing 1.58 Mb ( 12960, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 87.91877, renormalised to 88.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 10.2 secs per-process dynamical memory: 143.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 40.2 secs total energy = -408.52760322 Ry Harris-Foulkes estimate = -411.36600392 Ry estimated scf accuracy < 3.87741691 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-03, avg # of iterations = 4.2 total cpu time spent up to now is 67.0 secs total energy = -409.37825397 Ry Harris-Foulkes estimate = -411.27709757 Ry estimated scf accuracy < 3.89939973 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-03, avg # of iterations = 2.9 total cpu time spent up to now is 84.1 secs total energy = -409.51560972 Ry Harris-Foulkes estimate = -409.74218555 Ry estimated scf accuracy < 0.55202563 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-04, avg # of iterations = 4.6 total cpu time spent up to now is 113.8 secs total energy = -410.23399607 Ry Harris-Foulkes estimate = -410.38057548 Ry estimated scf accuracy < 0.54187122 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 129.6 secs total energy = -410.13324221 Ry Harris-Foulkes estimate = -410.24325920 Ry estimated scf accuracy < 0.27532295 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-04, avg # of iterations = 3.0 total cpu time spent up to now is 152.5 secs total energy = -410.22138235 Ry Harris-Foulkes estimate = -410.22905091 Ry estimated scf accuracy < 0.01657145 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 6.6 total cpu time spent up to now is 174.9 secs total energy = -410.22316157 Ry Harris-Foulkes estimate = -410.22381485 Ry estimated scf accuracy < 0.00105400 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 5.0 total cpu time spent up to now is 208.4 secs total energy = -410.22424715 Ry Harris-Foulkes estimate = -410.22530603 Ry estimated scf accuracy < 0.00252973 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 4.2 total cpu time spent up to now is 230.5 secs total energy = -410.22461600 Ry Harris-Foulkes estimate = -410.22462366 Ry estimated scf accuracy < 0.00005057 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-08, avg # of iterations = 4.3 total cpu time spent up to now is 250.1 secs total energy = -410.22460889 Ry Harris-Foulkes estimate = -410.22462475 Ry estimated scf accuracy < 0.00003883 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-08, avg # of iterations = 4.4 total cpu time spent up to now is 270.1 secs total energy = -410.22461379 Ry Harris-Foulkes estimate = -410.22461504 Ry estimated scf accuracy < 0.00000348 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-09, avg # of iterations = 4.2 total cpu time spent up to now is 297.7 secs total energy = -410.22461660 Ry Harris-Foulkes estimate = -410.22461665 Ry estimated scf accuracy < 0.00000036 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-10, avg # of iterations = 2.3 total cpu time spent up to now is 315.1 secs total energy = -410.22461654 Ry Harris-Foulkes estimate = -410.22461662 Ry estimated scf accuracy < 0.00000024 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-10, avg # of iterations = 3.0 total cpu time spent up to now is 334.0 secs total energy = -410.22461656 Ry Harris-Foulkes estimate = -410.22461658 Ry estimated scf accuracy < 0.00000008 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-11, avg # of iterations = 3.2 total cpu time spent up to now is 353.6 secs total energy = -410.22461657 Ry Harris-Foulkes estimate = -410.22461658 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-11, avg # of iterations = 4.0 total cpu time spent up to now is 376.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20339 PWs) bands (ev): -17.0629 -17.0629 -16.8405 -16.8405 -14.7906 -14.7906 -14.5031 -14.5031 -14.4583 -14.4583 -14.4468 -14.4468 -14.2743 -14.2743 -14.1827 -14.1827 -13.7722 -13.7722 -13.6921 -13.6921 -12.6161 -12.6161 -5.0146 -5.0146 -4.5124 -4.5124 -3.3185 -3.3185 -3.1708 -3.1708 -2.8864 -2.8864 -2.4132 -2.4132 -2.3550 -2.3550 -2.2325 -2.2325 -1.7881 -1.7881 -1.5978 -1.5978 -1.4941 -1.4941 -1.3849 -1.3849 -0.8952 -0.8952 -0.7387 -0.7387 -0.3926 -0.3926 -0.0518 -0.0518 0.5232 0.5232 0.7067 0.7067 0.9553 0.9553 1.0113 1.0113 1.5280 1.5280 1.5905 1.5905 1.6657 1.6657 1.7125 1.7125 1.7529 1.7529 2.1503 2.1503 2.4623 2.4623 2.5997 2.5997 2.7893 2.7893 2.9476 2.9476 3.0752 3.0752 3.2291 3.2291 3.2699 3.2699 8.6560 8.6560 10.5725 10.5725 10.6099 10.6099 10.9754 10.9754 11.2024 11.2024 11.3142 11.3142 11.6985 11.6985 11.8438 11.8438 12.0355 12.0355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2188 ( 20344 PWs) bands (ev): -17.0518 -17.0518 -16.8520 -16.8520 -14.7901 -14.7901 -14.5133 -14.5133 -14.4702 -14.4702 -14.4487 -14.4487 -14.2600 -14.2600 -14.1867 -14.1867 -13.7656 -13.7656 -13.6790 -13.6790 -12.6193 -12.6193 -5.0314 -5.0314 -4.5228 -4.5228 -3.3518 -3.3518 -3.0692 -3.0692 -2.9193 -2.9193 -2.3976 -2.3976 -2.3500 -2.3500 -2.2258 -2.2258 -1.8594 -1.8594 -1.6234 -1.6234 -1.4628 -1.4628 -1.3688 -1.3688 -1.0390 -1.0390 -0.6027 -0.6027 -0.3517 -0.3517 -0.0013 -0.0013 0.5242 0.5242 0.7534 0.7534 0.8787 0.8787 1.1042 1.1042 1.4072 1.4072 1.5056 1.5056 1.6016 1.6016 1.7111 1.7111 1.8240 1.8240 2.1295 2.1295 2.5423 2.5423 2.5886 2.5886 2.7948 2.7948 2.9728 2.9728 3.1185 3.1185 3.1902 3.1902 3.2208 3.2208 9.2223 9.2223 10.2540 10.2540 10.5945 10.5945 10.6759 10.6759 10.8566 10.8566 11.4026 11.4026 11.6472 11.6472 11.7354 11.7354 12.3360 12.3361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2434 0.0573 ( 20326 PWs) bands (ev): -17.0509 -17.0509 -16.8443 -16.8443 -14.8356 -14.8356 -14.5281 -14.5281 -14.4617 -14.4617 -14.4453 -14.4453 -14.2369 -14.2369 -14.1795 -14.1795 -13.7942 -13.7942 -13.6531 -13.6531 -12.5990 -12.5990 -5.1525 -5.1525 -4.4791 -4.4791 -3.2328 -3.2328 -3.0415 -3.0415 -2.8951 -2.8951 -2.4321 -2.4321 -2.3456 -2.3456 -2.2512 -2.2512 -1.7482 -1.7482 -1.6065 -1.6065 -1.5071 -1.5071 -1.4359 -1.4359 -0.8962 -0.8962 -0.6985 -0.6985 -0.3034 -0.3034 0.0089 0.0089 0.4005 0.4005 0.7104 0.7104 0.9320 0.9320 1.0571 1.0571 1.2877 1.2877 1.4103 1.4103 1.6340 1.6340 1.6717 1.6717 1.7415 1.7415 2.2221 2.2221 2.3766 2.3766 2.7335 2.7335 2.8594 2.8594 2.9338 2.9338 3.1161 3.1161 3.2433 3.2433 3.3005 3.3005 9.4316 9.4316 10.3154 10.3154 10.6951 10.6951 10.8320 10.8320 10.9938 10.9938 11.1262 11.1262 11.5145 11.5145 11.9408 11.9408 12.1243 12.1246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2434 0.2761 ( 20344 PWs) bands (ev): -17.0434 -17.0434 -16.8511 -16.8511 -14.8350 -14.8350 -14.5447 -14.5447 -14.4727 -14.4727 -14.4485 -14.4485 -14.2259 -14.2259 -14.1752 -14.1752 -13.7681 -13.7681 -13.6598 -13.6598 -12.6008 -12.6008 -5.1737 -5.1737 -4.4811 -4.4811 -3.2033 -3.2033 -3.0448 -3.0448 -2.9041 -2.9041 -2.4181 -2.4181 -2.3510 -2.3510 -2.2426 -2.2426 -1.7792 -1.7792 -1.5842 -1.5842 -1.5230 -1.5230 -1.4364 -1.4364 -1.0003 -1.0003 -0.5666 -0.5666 -0.2635 -0.2635 0.0300 0.0300 0.3921 0.3921 0.7066 0.7066 0.8825 0.8825 1.1000 1.1000 1.1656 1.1656 1.4722 1.4722 1.5538 1.5538 1.6295 1.6295 1.8251 1.8251 2.2123 2.2123 2.3937 2.3937 2.7466 2.7466 2.8850 2.8850 2.9823 2.9823 3.0748 3.0748 3.2205 3.2205 3.3004 3.3004 9.9374 9.9374 10.3658 10.3658 10.4527 10.4527 10.6536 10.6536 11.0037 11.0037 11.1297 11.1297 11.6803 11.6803 11.7739 11.7739 12.0294 12.0295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2434-0.1615 ( 20322 PWs) bands (ev): -17.0474 -17.0474 -16.8463 -16.8463 -14.8335 -14.8335 -14.5515 -14.5515 -14.4642 -14.4642 -14.4571 -14.4571 -14.2312 -14.2312 -14.1705 -14.1705 -13.7263 -13.7263 -13.6976 -13.6976 -12.5997 -12.5997 -5.1786 -5.1786 -4.4795 -4.4795 -3.1702 -3.1702 -3.0374 -3.0374 -2.9423 -2.9423 -2.4234 -2.4234 -2.3457 -2.3457 -2.2433 -2.2433 -1.7675 -1.7675 -1.5984 -1.5984 -1.5457 -1.5457 -1.4159 -1.4159 -0.9303 -0.9303 -0.5952 -0.5952 -0.3082 -0.3082 0.0051 0.0051 0.3363 0.3363 0.7067 0.7067 1.0061 1.0061 1.0840 1.0840 1.2853 1.2853 1.3157 1.3157 1.5633 1.5633 1.6090 1.6090 1.8510 1.8510 2.2256 2.2256 2.4131 2.4131 2.7266 2.7266 2.8514 2.8514 2.9815 2.9815 3.1069 3.1069 3.2235 3.2235 3.3011 3.3011 9.6066 9.6066 10.4745 10.4745 10.6886 10.6886 10.7932 10.7932 11.0855 11.0855 11.2661 11.2661 11.4463 11.4463 11.5619 11.5619 11.9675 11.9675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0676 0.0792 ( 20338 PWs) bands (ev): -17.0114 -17.0114 -16.8287 -16.8287 -14.8042 -14.8042 -14.5478 -14.5478 -14.5048 -14.5048 -14.4809 -14.4809 -14.2500 -14.2500 -14.1626 -14.1626 -13.7857 -13.7857 -13.6995 -13.6995 -12.6134 -12.6134 -4.9040 -4.9040 -4.3652 -4.3652 -3.3666 -3.3666 -3.1515 -3.1515 -2.9432 -2.9432 -2.4578 -2.4578 -2.3249 -2.3249 -2.2186 -2.2186 -1.8477 -1.8477 -1.6962 -1.6962 -1.5760 -1.5760 -1.4581 -1.4581 -0.9571 -0.9571 -0.5024 -0.5024 -0.2696 -0.2696 -0.0516 -0.0516 0.5262 0.5262 0.7857 0.7857 0.9153 0.9153 1.1347 1.1347 1.3761 1.3761 1.4199 1.4199 1.5776 1.5776 1.6040 1.6040 1.7535 1.7535 2.1387 2.1387 2.3804 2.3804 2.6867 2.6867 2.8116 2.8116 2.9560 2.9560 3.1359 3.1359 3.2387 3.2387 3.2689 3.2689 9.2471 9.2471 10.4607 10.4607 10.6403 10.6403 10.9300 10.9300 11.1297 11.1297 11.2202 11.2202 11.6695 11.6695 11.8597 11.8597 12.0977 12.0978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0676 0.2980 ( 20323 PWs) bands (ev): -17.0006 -17.0006 -16.8395 -16.8395 -14.8015 -14.8015 -14.5579 -14.5579 -14.5077 -14.5077 -14.4906 -14.4906 -14.2467 -14.2467 -14.1608 -14.1608 -13.7729 -13.7729 -13.6931 -13.6931 -12.6145 -12.6145 -4.9095 -4.9095 -4.3944 -4.3944 -3.3653 -3.3653 -3.1225 -3.1225 -2.9744 -2.9744 -2.4648 -2.4648 -2.3282 -2.3282 -2.2424 -2.2424 -1.8345 -1.8345 -1.7091 -1.7091 -1.5391 -1.5391 -1.4148 -1.4148 -0.8367 -0.8367 -0.5003 -0.5003 -0.2558 -0.2558 -0.0639 -0.0639 0.5058 0.5058 0.7075 0.7075 0.7594 0.7594 1.1671 1.1671 1.3157 1.3157 1.4459 1.4459 1.5386 1.5386 1.6187 1.6187 1.7916 1.7916 2.1374 2.1374 2.4041 2.4041 2.7464 2.7464 2.8584 2.8584 2.9903 2.9903 3.1065 3.1065 3.2235 3.2235 3.2482 3.2482 9.8815 9.8815 10.1360 10.1360 10.6215 10.6215 10.7594 10.7594 10.7933 10.7933 11.2953 11.2953 11.5738 11.5738 11.9122 11.9122 12.3334 12.3335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0676-0.1396 ( 20296 PWs) bands (ev): -17.0087 -17.0087 -16.8310 -16.8310 -14.8037 -14.8037 -14.5602 -14.5602 -14.5095 -14.5095 -14.4744 -14.4744 -14.2472 -14.2472 -14.1643 -14.1643 -13.7543 -13.7543 -13.7210 -13.7210 -12.6134 -12.6134 -4.8955 -4.8955 -4.3802 -4.3802 -3.3847 -3.3847 -3.1768 -3.1768 -2.9239 -2.9239 -2.4798 -2.4798 -2.3251 -2.3251 -2.2267 -2.2267 -1.8279 -1.8279 -1.7229 -1.7229 -1.4913 -1.4913 -1.4188 -1.4188 -0.8478 -0.8478 -0.5873 -0.5873 -0.2947 -0.2947 -0.0735 -0.0735 0.4920 0.4920 0.6522 0.6522 0.9164 0.9164 1.1827 1.1827 1.3563 1.3563 1.4939 1.4939 1.5868 1.5868 1.6373 1.6373 1.7236 1.7236 2.1170 2.1170 2.4042 2.4042 2.7152 2.7152 2.8164 2.8164 2.9476 2.9476 3.1669 3.1669 3.1955 3.1955 3.2710 3.2710 9.3477 9.3477 10.4451 10.4451 10.6993 10.6993 10.7554 10.7554 11.1909 11.1909 11.4637 11.4637 11.6173 11.6173 11.8835 11.8835 11.9628 11.9628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3110 0.1366 ( 20327 PWs) bands (ev): -17.0001 -17.0001 -16.8315 -16.8315 -14.8488 -14.8488 -14.5478 -14.5478 -14.5279 -14.5279 -14.4825 -14.4825 -14.2093 -14.2093 -14.1628 -14.1628 -13.7963 -13.7963 -13.6751 -13.6751 -12.5964 -12.5964 -5.0441 -5.0441 -4.3466 -4.3466 -3.1961 -3.1961 -3.0763 -3.0763 -2.9381 -2.9381 -2.4906 -2.4906 -2.3493 -2.3493 -2.2123 -2.2123 -1.8017 -1.8017 -1.6990 -1.6990 -1.6042 -1.6042 -1.5283 -1.5283 -0.9250 -0.9250 -0.4966 -0.4966 -0.1385 -0.1385 -0.0380 -0.0380 0.4443 0.4443 0.7139 0.7139 0.9444 0.9444 1.1281 1.1281 1.1975 1.1975 1.3658 1.3658 1.4752 1.4752 1.5922 1.5922 1.7112 1.7112 2.2091 2.2091 2.3293 2.3293 2.7233 2.7233 2.9059 2.9059 2.9900 2.9900 3.1030 3.1030 3.2805 3.2805 3.3093 3.3093 9.9410 9.9410 10.3752 10.3752 10.6773 10.6773 10.8349 10.8349 11.1089 11.1089 11.1902 11.1902 11.6731 11.6731 11.7104 11.7105 11.9755 11.9756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3110 0.3554 ( 20329 PWs) bands (ev): -16.9961 -16.9961 -16.8342 -16.8342 -14.8414 -14.8414 -14.5725 -14.5725 -14.5405 -14.5405 -14.4802 -14.4802 -14.2144 -14.2144 -14.1508 -14.1508 -13.7433 -13.7433 -13.7054 -13.7054 -12.5964 -12.5964 -5.0556 -5.0556 -4.3669 -4.3669 -3.1744 -3.1744 -3.0651 -3.0651 -2.9795 -2.9795 -2.5043 -2.5043 -2.3407 -2.3407 -2.2366 -2.2366 -1.7980 -1.7980 -1.6541 -1.6541 -1.5786 -1.5786 -1.5140 -1.5140 -0.7731 -0.7731 -0.4987 -0.4987 -0.1627 -0.1627 -0.0738 -0.0738 0.3171 0.3171 0.7091 0.7091 0.8740 0.8740 1.0707 1.0707 1.2522 1.2522 1.3771 1.3771 1.4567 1.4567 1.5331 1.5331 1.7896 1.7896 2.2040 2.2040 2.3796 2.3796 2.7662 2.7662 2.9334 2.9334 2.9526 2.9526 3.0747 3.0747 3.3003 3.3003 3.3277 3.3277 10.1555 10.1555 10.5172 10.5172 10.6817 10.6817 10.8273 10.8273 10.9816 10.9816 11.1476 11.1476 11.5687 11.5687 11.8981 11.8982 12.0413 12.0415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3110-0.0822 ( 20305 PWs) bands (ev): -17.0001 -17.0001 -16.8305 -16.8305 -14.8464 -14.8464 -14.5691 -14.5691 -14.5300 -14.5300 -14.4702 -14.4702 -14.2106 -14.2106 -14.1658 -14.1658 -13.7715 -13.7715 -13.6866 -13.6866 -12.5961 -12.5961 -5.0358 -5.0358 -4.3626 -4.3626 -3.2168 -3.2168 -3.0938 -3.0938 -2.9367 -2.9367 -2.5134 -2.5134 -2.3450 -2.3450 -2.2172 -2.2172 -1.7830 -1.7830 -1.6434 -1.6434 -1.5897 -1.5897 -1.4872 -1.4872 -0.8420 -0.8420 -0.5936 -0.5936 -0.1542 -0.1542 -0.0344 -0.0344 0.3798 0.3798 0.6604 0.6604 0.9753 0.9753 1.0811 1.0811 1.2769 1.2769 1.3024 1.3024 1.5014 1.5014 1.6024 1.6024 1.7311 1.7311 2.1947 2.1947 2.3788 2.3788 2.7219 2.7219 2.9259 2.9259 2.9661 2.9661 3.0983 3.0983 3.2689 3.2689 3.3259 3.3259 10.0642 10.0642 10.2675 10.2675 10.6962 10.6962 10.8461 10.8461 11.0836 11.0836 11.3626 11.3626 11.5780 11.5780 11.8220 11.8220 11.9933 11.9933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1757 0.0219 ( 20328 PWs) bands (ev): -17.0084 -17.0084 -16.8279 -16.8279 -14.8295 -14.8295 -14.5467 -14.5467 -14.5147 -14.5147 -14.4751 -14.4751 -14.2202 -14.2202 -14.1763 -14.1763 -13.7718 -13.7718 -13.7081 -13.7081 -12.6063 -12.6063 -4.9652 -4.9652 -4.3588 -4.3588 -3.3490 -3.3490 -3.0815 -3.0815 -2.9490 -2.9490 -2.4504 -2.4504 -2.3265 -2.3265 -2.1917 -2.1917 -1.8309 -1.8309 -1.7285 -1.7285 -1.5817 -1.5817 -1.4966 -1.4966 -0.8880 -0.8880 -0.4701 -0.4701 -0.2403 -0.2403 -0.0370 -0.0370 0.4055 0.4055 0.7111 0.7111 1.0058 1.0058 1.1045 1.1045 1.3092 1.3092 1.4029 1.4029 1.5417 1.5417 1.5961 1.5961 1.7087 1.7087 2.1755 2.1755 2.4125 2.4125 2.6831 2.6831 2.8632 2.8632 2.9566 2.9566 3.1223 3.1223 3.1988 3.1988 3.3265 3.3265 9.4723 9.4723 10.3523 10.3523 10.6431 10.6431 10.8819 10.8819 11.2909 11.2909 11.3501 11.3501 11.6397 11.6397 11.7898 11.7898 12.0451 12.0452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1757 0.2407 ( 20348 PWs) bands (ev): -17.0005 -17.0005 -16.8352 -16.8352 -14.8246 -14.8246 -14.5644 -14.5644 -14.5244 -14.5244 -14.4732 -14.4732 -14.2094 -14.2094 -14.1850 -14.1850 -13.7504 -13.7504 -13.7076 -13.7076 -12.6070 -12.6070 -4.9713 -4.9713 -4.3851 -4.3851 -3.3103 -3.3103 -3.1262 -3.1262 -2.9536 -2.9536 -2.4573 -2.4573 -2.3273 -2.3273 -2.2335 -2.2335 -1.8030 -1.8030 -1.7268 -1.7268 -1.5687 -1.5687 -1.4032 -1.4032 -0.8167 -0.8167 -0.4541 -0.4541 -0.2188 -0.2188 -0.0596 -0.0596 0.3505 0.3505 0.7227 0.7227 0.8017 0.8017 1.0958 1.0958 1.3335 1.3335 1.4273 1.4273 1.4938 1.4938 1.5375 1.5375 1.7852 1.7852 2.1926 2.1926 2.4648 2.4648 2.7086 2.7086 2.8583 2.8583 3.0108 3.0108 3.0699 3.0699 3.2241 3.2241 3.3151 3.3151 9.7989 9.7989 10.3634 10.3634 10.6824 10.6824 10.7736 10.7736 11.0466 11.0466 11.2738 11.2738 11.5281 11.5281 12.0001 12.0002 12.1342 12.1348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1757-0.1969 ( 20320 PWs) bands (ev): -17.0019 -17.0019 -16.8346 -16.8346 -14.8327 -14.8327 -14.5513 -14.5513 -14.5123 -14.5123 -14.4705 -14.4705 -14.2220 -14.2220 -14.1780 -14.1780 -13.7871 -13.7871 -13.6858 -13.6858 -12.6073 -12.6073 -4.9468 -4.9468 -4.3824 -4.3824 -3.3917 -3.3917 -3.0955 -3.0955 -2.9253 -2.9253 -2.4654 -2.4654 -2.3191 -2.3191 -2.2272 -2.2272 -1.8186 -1.8186 -1.6999 -1.6999 -1.5478 -1.5478 -1.4319 -1.4319 -0.8047 -0.8047 -0.5687 -0.5687 -0.2293 -0.2293 -0.0100 -0.0100 0.3860 0.3860 0.6297 0.6297 0.8705 0.8705 1.1241 1.1241 1.3663 1.3663 1.4054 1.4054 1.5435 1.5435 1.6221 1.6221 1.7359 1.7359 2.1681 2.1681 2.4317 2.4317 2.6930 2.6930 2.9338 2.9338 2.9556 2.9556 3.0315 3.0315 3.2330 3.2330 3.3062 3.3062 9.8284 9.8284 10.2500 10.2500 10.6303 10.6303 10.8172 10.8172 11.0096 11.0096 11.1585 11.1585 11.7034 11.7034 11.9828 11.9829 12.2451 12.2453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1352 0.1585 ( 20312 PWs) bands (ev): -16.9025 -16.9025 -16.8289 -16.8289 -14.8143 -14.8143 -14.7224 -14.7224 -14.5202 -14.5202 -14.5010 -14.5010 -14.2062 -14.2062 -14.1369 -14.1369 -13.7877 -13.7877 -13.7402 -13.7402 -12.6062 -12.6062 -4.6614 -4.6614 -4.2530 -4.2530 -3.2746 -3.2746 -3.1427 -3.1427 -3.0165 -3.0165 -2.7643 -2.7643 -2.2593 -2.2593 -2.1794 -2.1794 -1.8844 -1.8844 -1.7410 -1.7410 -1.6624 -1.6624 -1.5575 -1.5575 -0.6860 -0.6860 -0.3935 -0.3935 -0.1933 -0.1933 -0.0081 -0.0081 0.5460 0.5460 0.7027 0.7027 0.8505 0.8505 1.0137 1.0137 1.1013 1.1013 1.2796 1.2796 1.4154 1.4154 1.5750 1.5750 1.7470 1.7470 2.1595 2.1595 2.3139 2.3139 2.7768 2.7768 2.9057 2.9057 3.0090 3.0090 3.1569 3.1569 3.2841 3.2841 3.3434 3.3434 10.3185 10.3185 10.3583 10.3583 10.5848 10.5848 10.7385 10.7385 10.9867 10.9867 11.2157 11.2157 11.7092 11.7092 12.0432 12.0433 12.3846 12.4328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1352 0.3773 ( 20311 PWs) bands (ev): -16.8992 -16.8992 -16.8316 -16.8316 -14.8163 -14.8163 -14.7201 -14.7201 -14.5274 -14.5274 -14.5033 -14.5033 -14.2021 -14.2021 -14.1375 -14.1375 -13.7668 -13.7668 -13.7553 -13.7553 -12.6059 -12.6059 -4.6179 -4.6179 -4.3104 -4.3104 -3.2757 -3.2757 -3.1949 -3.1949 -3.0181 -3.0181 -2.7371 -2.7371 -2.2713 -2.2713 -2.1847 -2.1847 -1.8726 -1.8726 -1.6999 -1.6999 -1.6120 -1.6120 -1.5095 -1.5095 -0.7431 -0.7431 -0.3562 -0.3562 -0.2420 -0.2420 0.0100 0.0100 0.4490 0.4490 0.6699 0.6699 0.7769 0.7769 1.0371 1.0371 1.1860 1.1860 1.2799 1.2799 1.4734 1.4734 1.6112 1.6112 1.6982 1.6982 2.1656 2.1656 2.3183 2.3183 2.7842 2.7842 2.9790 2.9790 2.9965 2.9965 3.0769 3.0769 3.2947 3.2947 3.3382 3.3382 10.2828 10.2828 10.3482 10.3482 10.5285 10.5285 10.8344 10.8344 11.2209 11.2209 11.4142 11.4142 11.6461 11.6461 11.9587 11.9587 12.3153 12.3153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1352-0.0603 ( 20303 PWs) bands (ev): -16.9064 -16.9064 -16.8246 -16.8246 -14.8143 -14.8143 -14.7254 -14.7254 -14.5236 -14.5236 -14.4984 -14.4984 -14.1901 -14.1901 -14.1468 -14.1468 -13.7832 -13.7832 -13.7477 -13.7477 -12.6064 -12.6064 -4.6295 -4.6295 -4.2669 -4.2669 -3.3136 -3.3136 -3.1939 -3.1939 -2.9607 -2.9607 -2.7658 -2.7658 -2.2425 -2.2425 -2.1311 -2.1311 -1.9694 -1.9694 -1.7293 -1.7293 -1.6318 -1.6318 -1.4813 -1.4813 -0.8991 -0.8991 -0.3274 -0.3274 -0.2324 -0.2324 0.0578 0.0578 0.5184 0.5184 0.7081 0.7081 0.8533 0.8533 1.0233 1.0233 1.1947 1.1947 1.3231 1.3231 1.4689 1.4689 1.5910 1.5910 1.6522 1.6522 2.1518 2.1518 2.3198 2.3198 2.7388 2.7388 2.9143 2.9143 3.0272 3.0272 3.1193 3.1193 3.2921 3.2921 3.3132 3.3132 10.1914 10.1914 10.3041 10.3041 10.5307 10.5307 10.9590 10.9590 11.0982 11.0982 11.5153 11.5153 11.8638 11.8638 11.9786 11.9786 12.0647 12.0648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3786 0.2158 ( 20333 PWs) bands (ev): -16.8994 -16.8994 -16.8291 -16.8291 -14.8404 -14.8404 -14.7080 -14.7080 -14.5230 -14.5230 -14.5057 -14.5057 -14.1813 -14.1813 -14.1499 -14.1499 -13.7747 -13.7747 -13.7509 -13.7509 -12.6015 -12.6015 -4.6968 -4.6968 -4.2699 -4.2699 -3.2806 -3.2806 -3.0845 -3.0845 -3.0164 -3.0164 -2.7260 -2.7260 -2.2490 -2.2490 -2.1496 -2.1496 -1.8922 -1.8922 -1.7775 -1.7775 -1.7025 -1.7025 -1.5291 -1.5291 -0.6386 -0.6386 -0.3891 -0.3891 -0.1973 -0.1973 -0.0192 -0.0192 0.5044 0.5044 0.6734 0.6734 0.8704 0.8704 1.0256 1.0256 1.0808 1.0808 1.2569 1.2569 1.3699 1.3699 1.5776 1.5776 1.7043 1.7043 2.1632 2.1632 2.4081 2.4081 2.8059 2.8059 2.8560 2.8560 2.9869 2.9869 3.1588 3.1588 3.2976 3.2976 3.3646 3.3646 10.0711 10.0711 10.5398 10.5398 10.6398 10.6398 10.8866 10.8866 11.1898 11.1898 11.5299 11.5299 11.6874 11.6874 11.7556 11.7556 11.9428 11.9428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3786 0.4346 ( 20361 PWs) bands (ev): -16.8980 -16.8980 -16.8300 -16.8300 -14.8351 -14.8351 -14.7167 -14.7167 -14.5208 -14.5208 -14.5123 -14.5123 -14.1708 -14.1708 -14.1596 -14.1596 -13.7736 -13.7736 -13.7448 -13.7448 -12.6012 -12.6012 -4.6551 -4.6551 -4.3211 -4.3211 -3.3118 -3.3118 -3.1554 -3.1554 -2.9602 -2.9602 -2.7187 -2.7187 -2.2509 -2.2509 -2.1543 -2.1543 -1.8897 -1.8897 -1.7153 -1.7153 -1.6456 -1.6456 -1.4985 -1.4985 -0.7420 -0.7420 -0.3641 -0.3641 -0.2207 -0.2207 0.0129 0.0129 0.3926 0.3926 0.7059 0.7059 0.8408 0.8408 1.0255 1.0255 1.1449 1.1449 1.2489 1.2489 1.4165 1.4165 1.6035 1.6035 1.6500 1.6500 2.1646 2.1646 2.4297 2.4297 2.7830 2.7830 2.9120 2.9120 2.9729 2.9729 3.1017 3.1017 3.3004 3.3004 3.3786 3.3786 10.1554 10.1554 10.5084 10.5084 10.7471 10.7471 11.0276 11.0276 11.1626 11.1626 11.3822 11.3822 11.4593 11.4593 11.7606 11.7606 12.0082 12.0082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3786-0.0030 ( 20336 PWs) bands (ev): -16.9015 -16.9015 -16.8266 -16.8266 -14.8421 -14.8421 -14.7188 -14.7188 -14.5170 -14.5170 -14.4976 -14.4976 -14.1786 -14.1786 -14.1493 -14.1493 -13.7913 -13.7913 -13.7397 -13.7397 -12.6014 -12.6014 -4.6733 -4.6733 -4.2722 -4.2722 -3.3288 -3.3288 -3.1517 -3.1517 -2.9475 -2.9475 -2.7298 -2.7298 -2.2490 -2.2490 -2.1321 -2.1321 -1.8855 -1.8855 -1.7371 -1.7371 -1.6648 -1.6648 -1.5236 -1.5236 -0.8762 -0.8762 -0.3100 -0.3100 -0.2015 -0.2015 0.0290 0.0290 0.5016 0.5016 0.7148 0.7148 0.8223 0.8223 0.9843 0.9843 1.1130 1.1130 1.3606 1.3606 1.4400 1.4400 1.5942 1.5942 1.6152 1.6152 2.1688 2.1688 2.4371 2.4371 2.7436 2.7436 2.9003 2.9003 3.0359 3.0359 3.0783 3.0783 3.2788 3.2788 3.3421 3.3421 10.1149 10.1149 10.5257 10.5257 10.6934 10.6934 10.7874 10.7874 11.1442 11.1442 11.4178 11.4178 11.7049 11.7049 12.0740 12.0741 12.1808 12.1808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1081 0.1011 ( 20337 PWs) bands (ev): -16.9053 -16.9053 -16.8269 -16.8269 -14.8193 -14.8193 -14.7150 -14.7150 -14.5131 -14.5131 -14.5018 -14.5018 -14.1924 -14.1924 -14.1544 -14.1544 -13.7786 -13.7786 -13.7530 -13.7530 -12.6083 -12.6083 -4.6028 -4.6028 -4.2850 -4.2850 -3.4447 -3.4447 -3.1501 -3.1501 -2.9941 -2.9941 -2.6224 -2.6224 -2.2498 -2.2498 -2.1557 -2.1557 -1.8911 -1.8911 -1.7784 -1.7784 -1.6986 -1.6986 -1.4935 -1.4935 -0.6892 -0.6892 -0.3453 -0.3453 -0.1964 -0.1964 -0.0116 -0.0116 0.4235 0.4235 0.6892 0.6892 0.8543 0.8543 1.0646 1.0646 1.1245 1.1245 1.2465 1.2465 1.4657 1.4657 1.5663 1.5663 1.7138 1.7138 2.1451 2.1451 2.4552 2.4552 2.7387 2.7387 2.8635 2.8635 2.9747 2.9747 3.1602 3.1602 3.2634 3.2634 3.3668 3.3668 10.0628 10.0628 10.2384 10.2384 10.6557 10.6557 11.0187 11.0187 11.0882 11.0882 11.3654 11.3654 11.6971 11.6971 11.8688 11.8688 11.9453 11.9453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1081 0.3199 ( 20342 PWs) bands (ev): -16.9001 -16.9001 -16.8315 -16.8315 -14.8227 -14.8227 -14.7203 -14.7203 -14.5092 -14.5092 -14.5015 -14.5015 -14.1988 -14.1988 -14.1473 -14.1473 -13.7821 -13.7821 -13.7456 -13.7456 -12.6077 -12.6077 -4.5556 -4.5556 -4.3411 -4.3411 -3.4717 -3.4717 -3.1739 -3.1739 -2.9838 -2.9838 -2.6254 -2.6254 -2.2768 -2.2768 -2.1575 -2.1575 -1.8394 -1.8394 -1.7582 -1.7582 -1.6576 -1.6576 -1.4382 -1.4382 -0.6834 -0.6834 -0.3744 -0.3744 -0.2362 -0.2362 -0.0071 -0.0071 0.4088 0.4088 0.6067 0.6067 0.7631 0.7631 1.0997 1.0997 1.1591 1.1591 1.2635 1.2635 1.5092 1.5092 1.5891 1.5891 1.6986 1.6986 2.1700 2.1700 2.4591 2.4591 2.7902 2.7902 2.8839 2.8839 2.9827 2.9827 3.0815 3.0815 3.2641 3.2641 3.3556 3.3556 10.2666 10.2666 10.3148 10.3148 10.5416 10.5416 10.8035 10.8035 11.0692 11.0692 11.3851 11.3851 11.7144 11.7144 12.0799 12.0799 12.1594 12.1595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1081-0.1177 ( 20316 PWs) bands (ev): -16.9059 -16.9059 -16.8259 -16.8259 -14.8282 -14.8282 -14.7156 -14.7156 -14.5067 -14.5067 -14.4980 -14.4980 -14.1974 -14.1974 -14.1438 -14.1438 -13.7829 -13.7829 -13.7555 -13.7555 -12.6083 -12.6083 -4.5750 -4.5750 -4.2923 -4.2923 -3.4931 -3.4931 -3.1652 -3.1652 -2.9666 -2.9666 -2.6294 -2.6294 -2.2310 -2.2310 -2.1665 -2.1665 -1.8808 -1.8808 -1.7688 -1.7688 -1.6449 -1.6449 -1.4834 -1.4834 -0.8674 -0.8674 -0.2933 -0.2933 -0.2102 -0.2102 -0.0024 -0.0024 0.4827 0.4827 0.6968 0.6968 0.7790 0.7790 1.0590 1.0590 1.1313 1.1313 1.3673 1.3673 1.5107 1.5107 1.5869 1.5869 1.6491 1.6491 2.1531 2.1531 2.4405 2.4405 2.7681 2.7681 2.8476 2.8476 3.0253 3.0253 3.0770 3.0770 3.2427 3.2427 3.3506 3.3506 10.1872 10.1872 10.3668 10.3668 10.6334 10.6334 10.7701 10.7701 11.0047 11.0047 11.2023 11.2023 11.8892 11.8892 12.0598 12.0598 12.2843 12.2844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.0725 ev ! total energy = -410.22461657 Ry Harris-Foulkes estimate = -410.22461658 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -211.66659805 Ry hartree contribution = 151.78461145 Ry xc contribution = -95.64329252 Ry ewald contribution = -254.69933745 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file Cs2Al2P2O9.save init_run : 7.06s CPU 7.31s WALL ( 1 calls) electrons : 357.10s CPU 366.54s WALL ( 1 calls) Called by init_run: wfcinit : 6.02s CPU 6.10s WALL ( 1 calls) potinit : 0.16s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 310.45s CPU 317.12s WALL ( 16 calls) sum_band : 40.50s CPU 41.89s WALL ( 16 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.14s CPU 0.14s WALL ( 17 calls) newd : 6.02s CPU 7.44s WALL ( 17 calls) mix_rho : 0.21s CPU 0.20s WALL ( 16 calls) Called by c_bands: init_us_2 : 1.93s CPU 1.94s WALL ( 759 calls) cegterg : 283.50s CPU 289.89s WALL ( 368 calls) Called by sum_band: sum_band:bec : 2.30s CPU 2.33s WALL ( 368 calls) addusdens : 2.06s CPU 3.18s WALL ( 16 calls) Called by *egterg: h_psi : 191.81s CPU 192.70s WALL ( 1841 calls) s_psi : 16.79s CPU 16.78s WALL ( 1841 calls) g_psi : 0.49s CPU 0.54s WALL ( 1450 calls) cdiaghg : 35.95s CPU 36.37s WALL ( 1818 calls) cegterg:over : 15.45s CPU 15.53s WALL ( 1450 calls) cegterg:upda : 15.37s CPU 15.31s WALL ( 1450 calls) cegterg:last : 5.37s CPU 5.40s WALL ( 391 calls) cdiaghg:chol : 2.27s CPU 2.25s WALL ( 1818 calls) cdiaghg:inve : 1.75s CPU 1.67s WALL ( 1818 calls) cdiaghg:para : 2.82s CPU 2.98s WALL ( 3636 calls) Called by h_psi: h_psi:vloc : 145.67s CPU 146.50s WALL ( 1841 calls) h_psi:vnl : 44.86s CPU 44.99s WALL ( 1841 calls) add_vuspsi : 22.02s CPU 22.06s WALL ( 1841 calls) General routines calbec : 30.92s CPU 30.99s WALL ( 2209 calls) fft : 0.31s CPU 0.34s WALL ( 511 calls) ffts : 0.08s CPU 0.07s WALL ( 132 calls) fftw : 161.40s CPU 162.37s WALL ( 531276 calls) interpolate : 0.15s CPU 0.16s WALL ( 132 calls) Parallel routines fft_scatter : 45.60s CPU 46.08s WALL ( 531919 calls) PWSCF : 6m12.70s CPU 6m25.61s WALL This run was terminated on: 19:21:18 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=