Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:24 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 180 180 50 6352 6352 941 Max 181 181 51 6354 6354 944 Sum 6513 6513 1817 228719 228719 33915 bravais-lattice index = 14 lattice parameter (alat) = 16.5450 a.u. unit-cell volume = 2365.7596 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 16.545009 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.731154 celldm(5)= -0.626113 celldm(6)= 0.357267 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.357267 0.934002 0.000000 ) a(3) = ( -0.626113 -0.543322 0.559270 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.382512 0.747914 ) b(2) = ( 0.000000 1.070661 1.040131 ) b(3) = ( 0.000000 0.000000 1.788045 ) 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 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 As 5.00 74.92160 As( 1.00) Si 4.00 28.08550 Si( 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= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.3576089), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 0.7152178), wk = 0.0200000 k( 4) = ( 0.0000000 0.2141322 0.2080262), wk = 0.0200000 k( 5) = ( 0.0000000 0.2141322 0.5656351), wk = 0.0200000 k( 6) = ( 0.0000000 0.2141322 0.9232440), wk = 0.0200000 k( 7) = ( 0.0000000 0.2141322 -0.5071917), wk = 0.0200000 k( 8) = ( 0.0000000 0.2141322 -0.1495827), wk = 0.0200000 k( 9) = ( 0.0000000 0.4282645 0.4160523), wk = 0.0200000 k( 10) = ( 0.0000000 0.4282645 0.7736612), wk = 0.0200000 k( 11) = ( 0.0000000 0.4282645 1.1312701), wk = 0.0200000 k( 12) = ( 0.0000000 0.4282645 -0.2991655), wk = 0.0200000 k( 13) = ( 0.0000000 0.4282645 0.0584434), wk = 0.0200000 k( 14) = ( 0.2500000 -0.0956280 0.1869784), wk = 0.0200000 k( 15) = ( 0.2500000 -0.0956280 0.5445873), wk = 0.0200000 k( 16) = ( 0.2500000 -0.0956280 0.9021962), wk = 0.0200000 k( 17) = ( 0.2500000 -0.0956280 -0.5282394), wk = 0.0200000 k( 18) = ( 0.2500000 -0.0956280 -0.1706305), wk = 0.0200000 k( 19) = ( 0.2500000 0.1185042 0.3950046), wk = 0.0200000 k( 20) = ( 0.2500000 0.1185042 0.7526135), wk = 0.0200000 k( 21) = ( 0.2500000 0.1185042 1.1102224), wk = 0.0200000 k( 22) = ( 0.2500000 0.1185042 -0.3202132), wk = 0.0200000 k( 23) = ( 0.2500000 0.1185042 0.0373957), wk = 0.0200000 k( 24) = ( 0.2500000 0.3326365 0.6030307), wk = 0.0200000 k( 25) = ( 0.2500000 0.3326365 0.9606397), wk = 0.0200000 k( 26) = ( 0.2500000 0.3326365 1.3182486), wk = 0.0200000 k( 27) = ( 0.2500000 0.3326365 -0.1121871), wk = 0.0200000 k( 28) = ( 0.2500000 0.3326365 0.2454218), wk = 0.0200000 k( 29) = ( 0.2500000 -0.5238925 -0.2290739), wk = 0.0200000 k( 30) = ( 0.2500000 -0.5238925 0.1285350), wk = 0.0200000 k( 31) = ( 0.2500000 -0.5238925 0.4861439), wk = 0.0200000 k( 32) = ( 0.2500000 -0.5238925 -0.9442917), wk = 0.0200000 k( 33) = ( 0.2500000 -0.5238925 -0.5866828), wk = 0.0200000 k( 34) = ( 0.2500000 -0.3097602 -0.0210477), wk = 0.0200000 k( 35) = ( 0.2500000 -0.3097602 0.3365612), wk = 0.0200000 k( 36) = ( 0.2500000 -0.3097602 0.6941701), wk = 0.0200000 k( 37) = ( 0.2500000 -0.3097602 -0.7362655), wk = 0.0200000 k( 38) = ( 0.2500000 -0.3097602 -0.3786566), wk = 0.0200000 k( 39) = ( -0.5000000 0.1912560 -0.3739569), wk = 0.0100000 k( 40) = ( -0.5000000 0.1912560 -0.0163480), wk = 0.0200000 k( 41) = ( -0.5000000 0.1912560 0.3412609), wk = 0.0200000 k( 42) = ( -0.5000000 0.4053882 -0.1659307), wk = 0.0200000 k( 43) = ( -0.5000000 0.4053882 0.1916782), wk = 0.0200000 k( 44) = ( -0.5000000 0.4053882 0.5492871), wk = 0.0200000 k( 45) = ( -0.5000000 0.4053882 -0.8811485), wk = 0.0200000 k( 46) = ( -0.5000000 0.4053882 -0.5235396), wk = 0.0200000 k( 47) = ( -0.5000000 0.6195205 0.0420954), wk = 0.0200000 k( 48) = ( -0.5000000 0.6195205 0.3997043), wk = 0.0200000 k( 49) = ( -0.5000000 0.6195205 0.7573132), wk = 0.0200000 k( 50) = ( -0.5000000 0.6195205 -0.6731224), wk = 0.0200000 k( 51) = ( -0.5000000 0.6195205 -0.3155135), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0200000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0200000 k( 14) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0200000 k( 15) = ( 0.2500000 -0.0000000 0.2000000), wk = 0.0200000 k( 16) = ( 0.2500000 -0.0000000 0.4000000), wk = 0.0200000 k( 17) = ( 0.2500000 -0.0000000 -0.4000000), wk = 0.0200000 k( 18) = ( 0.2500000 -0.0000000 -0.2000000), wk = 0.0200000 k( 19) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0200000 k( 20) = ( 0.2500000 0.2000000 0.2000000), wk = 0.0200000 k( 21) = ( 0.2500000 0.2000000 0.4000000), wk = 0.0200000 k( 22) = ( 0.2500000 0.2000000 -0.4000000), wk = 0.0200000 k( 23) = ( 0.2500000 0.2000000 -0.2000000), wk = 0.0200000 k( 24) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0200000 k( 25) = ( 0.2500000 0.4000000 0.2000000), wk = 0.0200000 k( 26) = ( 0.2500000 0.4000000 0.4000000), wk = 0.0200000 k( 27) = ( 0.2500000 0.4000000 -0.4000000), wk = 0.0200000 k( 28) = ( 0.2500000 0.4000000 -0.2000000), wk = 0.0200000 k( 29) = ( 0.2500000 -0.4000000 0.0000000), wk = 0.0200000 k( 30) = ( 0.2500000 -0.4000000 0.2000000), wk = 0.0200000 k( 31) = ( 0.2500000 -0.4000000 0.4000000), wk = 0.0200000 k( 32) = ( 0.2500000 -0.4000000 -0.4000000), wk = 0.0200000 k( 33) = ( 0.2500000 -0.4000000 -0.2000000), wk = 0.0200000 k( 34) = ( 0.2500000 -0.2000000 0.0000000), wk = 0.0200000 k( 35) = ( 0.2500000 -0.2000000 0.2000000), wk = 0.0200000 k( 36) = ( 0.2500000 -0.2000000 0.4000000), wk = 0.0200000 k( 37) = ( 0.2500000 -0.2000000 -0.4000000), wk = 0.0200000 k( 38) = ( 0.2500000 -0.2000000 -0.2000000), wk = 0.0200000 k( 39) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0100000 k( 40) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0200000 k( 41) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0200000 k( 42) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0200000 k( 43) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0200000 k( 44) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0200000 k( 45) = ( -0.5000000 0.2000000 -0.4000000), wk = 0.0200000 k( 46) = ( -0.5000000 0.2000000 -0.2000000), wk = 0.0200000 k( 47) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0200000 k( 48) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0200000 k( 49) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0200000 k( 50) = ( -0.5000000 0.4000000 -0.4000000), wk = 0.0200000 k( 51) = ( -0.5000000 0.4000000 -0.2000000), wk = 0.0200000 Dense grid: 228719 G-vectors FFT dimensions: ( 96, 96, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.87 Mb ( 1612, 76) NL pseudopotentials 4.58 Mb ( 806, 372) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.05 Mb ( 6354) G-vector shells 0.04 Mb ( 5710) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.48 Mb ( 1612, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.86 Mb ( 372, 2, 76) Arrays for rho mixing 3.38 Mb ( 27648, 8) Initial potential from superposition of free atoms starting charge 63.84523, renormalised to 64.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 20.0 secs per-process dynamical memory: 214.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 83.1 secs total energy = -262.42558948 Ry Harris-Foulkes estimate = -263.04709914 Ry estimated scf accuracy < 0.85011806 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 5.7 total cpu time spent up to now is 155.7 secs total energy = -262.49901510 Ry Harris-Foulkes estimate = -262.93086325 Ry estimated scf accuracy < 0.82570348 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-03, avg # of iterations = 3.5 total cpu time spent up to now is 211.1 secs total energy = -262.71998787 Ry Harris-Foulkes estimate = -262.77918846 Ry estimated scf accuracy < 0.15199651 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 2.6 total cpu time spent up to now is 263.5 secs total energy = -262.74624049 Ry Harris-Foulkes estimate = -262.74771991 Ry estimated scf accuracy < 0.00498695 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-06, avg # of iterations = 8.1 total cpu time spent up to now is 339.1 secs total energy = -262.74747826 Ry Harris-Foulkes estimate = -262.74750987 Ry estimated scf accuracy < 0.00033670 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-07, avg # of iterations = 2.6 total cpu time spent up to now is 397.1 secs total energy = -262.74756480 Ry Harris-Foulkes estimate = -262.74756883 Ry estimated scf accuracy < 0.00002615 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-08, avg # of iterations = 3.5 total cpu time spent up to now is 457.0 secs total energy = -262.74757181 Ry Harris-Foulkes estimate = -262.74757224 Ry estimated scf accuracy < 0.00000194 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-09, avg # of iterations = 3.9 total cpu time spent up to now is 524.5 secs total energy = -262.74757283 Ry Harris-Foulkes estimate = -262.74757285 Ry estimated scf accuracy < 0.00000023 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-10, avg # of iterations = 3.0 total cpu time spent up to now is 585.2 secs total energy = -262.74757292 Ry Harris-Foulkes estimate = -262.74757293 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-11, avg # of iterations = 2.5 total cpu time spent up to now is 641.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28647 PWs) bands (ev): -15.2916 -15.2916 -15.2301 -15.2301 -15.1593 -15.1593 -15.1441 -15.1441 -6.5277 -6.5277 -4.6615 -4.6615 -4.4502 -4.4502 -4.2900 -4.2900 -4.1307 -4.1307 -4.0403 -4.0403 -3.9237 -3.9237 -3.7075 -3.7075 -2.9685 -2.9685 -2.9215 -2.9215 -2.6942 -2.6942 -2.5839 -2.5839 -2.4480 -2.4480 -2.4016 -2.4016 -2.3235 -2.3235 -2.2657 -2.2657 -1.5393 -1.5393 0.7270 0.7270 2.1728 2.1728 2.6923 2.6923 3.0646 3.0646 3.4085 3.4085 3.8749 3.8749 4.6775 4.6775 4.7586 4.7586 5.1595 5.1595 5.3175 5.3175 5.7490 5.7490 7.4089 7.4089 7.7328 7.7328 7.8216 7.8216 8.4038 8.4038 8.5669 8.5670 8.6353 8.6353 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 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 0.3576 ( 28609 PWs) bands (ev): -15.2733 -15.2733 -15.2274 -15.2274 -15.1658 -15.1658 -15.1579 -15.1579 -6.4352 -6.4352 -5.0535 -5.0535 -4.4840 -4.4840 -4.3976 -4.3976 -4.0825 -4.0825 -4.0266 -4.0266 -3.8183 -3.8183 -3.6997 -3.6997 -2.9076 -2.9076 -2.8230 -2.8230 -2.6589 -2.6589 -2.5635 -2.5635 -2.5030 -2.5030 -2.3659 -2.3659 -2.3210 -2.3210 -2.2418 -2.2418 -1.1678 -1.1678 0.7299 0.7299 2.2407 2.2407 2.4595 2.4595 2.7680 2.7680 3.8164 3.8164 4.0595 4.0595 4.1017 4.1017 4.7226 4.7226 5.1770 5.1770 5.3054 5.3054 5.5930 5.5930 7.3996 7.3996 8.0958 8.0958 8.1482 8.1482 8.2128 8.2128 8.4258 8.4258 8.5311 8.5311 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 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 0.7152 ( 28568 PWs) bands (ev): -15.2306 -15.2306 -15.2149 -15.2149 -15.1893 -15.1893 -15.1883 -15.1883 -6.1576 -6.1576 -5.6738 -5.6738 -4.5736 -4.5736 -4.5010 -4.5010 -4.0422 -4.0422 -3.9661 -3.9661 -3.7360 -3.7360 -3.6608 -3.6608 -2.8084 -2.8084 -2.6756 -2.6756 -2.6438 -2.6438 -2.5579 -2.5579 -2.4624 -2.4624 -2.3792 -2.3792 -2.3131 -2.3131 -2.2720 -2.2720 -0.3580 -0.3580 0.4450 0.4450 2.2097 2.2097 2.3834 2.3834 2.5779 2.5779 3.1616 3.1616 4.4041 4.4041 4.4851 4.4851 4.7786 4.7786 4.9987 4.9987 5.2741 5.2741 5.3780 5.3780 7.1905 7.1905 7.7267 7.7267 7.7993 7.7993 8.0555 8.0555 8.1802 8.1802 8.5911 8.5911 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 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 0.2141 0.2080 ( 28593 PWs) bands (ev): -15.2767 -15.2767 -15.2240 -15.2240 -15.1670 -15.1670 -15.1569 -15.1569 -6.4235 -6.4235 -5.0400 -5.0400 -4.4928 -4.4928 -4.3359 -4.3359 -4.0836 -4.0836 -4.0265 -4.0265 -3.8779 -3.8779 -3.7157 -3.7157 -2.9430 -2.9430 -2.8233 -2.8233 -2.6584 -2.6584 -2.5616 -2.5616 -2.5027 -2.5027 -2.3854 -2.3854 -2.3315 -2.3315 -2.2503 -2.2503 -1.1585 -1.1585 0.7478 0.7478 2.2722 2.2722 2.4853 2.4853 2.7662 2.7662 3.7811 3.7811 4.0464 4.0464 4.1718 4.1718 4.7922 4.7922 5.2256 5.2256 5.4112 5.4112 5.5678 5.5678 7.6590 7.6590 7.9969 7.9969 8.0735 8.0735 8.2762 8.2762 8.3404 8.3404 8.4954 8.4954 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 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 0.2141 0.5656 ( 28596 PWs) bands (ev): -15.2373 -15.2373 -15.2084 -15.2084 -15.1906 -15.1906 -15.1871 -15.1871 -6.1228 -6.1228 -5.6569 -5.6569 -4.5305 -4.5305 -4.4842 -4.4842 -4.0479 -4.0479 -4.0181 -4.0181 -3.8057 -3.8057 -3.6831 -3.6831 -2.8928 -2.8928 -2.7278 -2.7278 -2.6598 -2.6598 -2.5285 -2.5285 -2.4525 -2.4525 -2.3925 -2.3925 -2.2796 -2.2796 -2.2428 -2.2428 -0.3275 -0.3275 0.4782 0.4782 2.2442 2.2442 2.4236 2.4236 2.5825 2.5825 3.1611 3.1611 4.3471 4.3471 4.5530 4.5530 4.9169 4.9169 5.0647 5.0647 5.3440 5.3440 5.4591 5.4591 7.2320 7.2320 7.4213 7.4213 8.0220 8.0220 8.2130 8.2130 8.3114 8.3114 8.3326 8.3326 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 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 0.2141 0.9232 ( 28580 PWs) bands (ev): -15.2250 -15.2250 -15.2200 -15.2200 -15.1917 -15.1917 -15.1864 -15.1864 -6.1729 -6.1729 -5.6578 -5.6578 -4.5816 -4.5816 -4.4778 -4.4778 -4.0495 -4.0495 -3.9689 -3.9689 -3.7240 -3.7240 -3.6641 -3.6641 -2.8145 -2.8145 -2.6918 -2.6918 -2.6381 -2.6381 -2.5186 -2.5186 -2.4560 -2.4560 -2.4132 -2.4132 -2.3352 -2.3352 -2.2692 -2.2692 -0.3515 -0.3515 0.4442 0.4442 2.2463 2.2463 2.3282 2.3282 2.5984 2.5984 3.1605 3.1605 4.4047 4.4047 4.4865 4.4865 4.7412 4.7412 5.0651 5.0651 5.2348 5.2348 5.3484 5.3484 7.3644 7.3644 7.4585 7.4585 7.9312 7.9312 8.0497 8.0497 8.2818 8.2818 8.4296 8.4296 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 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 0.2141-0.5072 ( 28584 PWs) bands (ev): -15.2615 -15.2615 -15.2389 -15.2389 -15.1632 -15.1632 -15.1607 -15.1607 -6.4691 -6.4691 -5.0547 -5.0547 -4.5421 -4.5421 -4.3446 -4.3446 -4.1114 -4.1114 -4.0145 -4.0145 -3.7873 -3.7873 -3.6409 -3.6409 -2.8668 -2.8668 -2.8179 -2.8179 -2.6497 -2.6497 -2.5799 -2.5799 -2.4644 -2.4644 -2.3766 -2.3766 -2.3314 -2.3314 -2.2368 -2.2368 -1.1809 -1.1809 0.7187 0.7187 2.2005 2.2005 2.4190 2.4190 2.7256 2.7256 3.8901 3.8901 3.9923 3.9923 4.1420 4.1420 4.5347 4.5347 4.9897 4.9897 5.2356 5.2356 5.5667 5.5667 7.3791 7.3791 7.8905 7.8905 8.1392 8.1392 8.2898 8.2898 8.6024 8.6024 8.7262 8.7262 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 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 0.2141-0.1496 ( 28608 PWs) bands (ev): -15.2858 -15.2858 -15.2360 -15.2360 -15.1576 -15.1576 -15.1458 -15.1458 -6.5469 -6.5469 -4.6702 -4.6702 -4.4328 -4.4328 -4.2832 -4.2832 -4.1401 -4.1401 -4.1078 -4.1078 -3.8016 -3.8016 -3.7333 -3.7333 -2.9425 -2.9425 -2.9003 -2.9003 -2.7089 -2.7089 -2.5719 -2.5719 -2.4925 -2.4925 -2.3875 -2.3875 -2.3480 -2.3480 -2.2564 -2.2564 -1.4958 -1.4958 0.7305 0.7305 2.1236 2.1236 2.6834 2.6834 3.0474 3.0474 3.5097 3.5097 3.7530 3.7530 4.6016 4.6016 4.6923 4.6923 5.0016 5.0016 5.2282 5.2282 5.7907 5.7907 7.7519 7.7519 7.7971 7.7971 7.8493 7.8493 8.3789 8.3790 8.4013 8.4013 8.5607 8.5608 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 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 0.4283 0.4161 ( 28607 PWs) bands (ev): -15.2382 -15.2382 -15.2074 -15.2074 -15.1928 -15.1928 -15.1853 -15.1853 -6.1166 -6.1166 -5.6303 -5.6303 -4.5153 -4.5153 -4.4356 -4.4356 -4.0776 -4.0776 -4.0476 -4.0476 -3.8144 -3.8144 -3.7248 -3.7248 -2.8962 -2.8962 -2.7697 -2.7697 -2.6857 -2.6857 -2.5946 -2.5946 -2.3952 -2.3952 -2.3704 -2.3704 -2.2823 -2.2823 -2.2406 -2.2406 -0.2988 -0.2988 0.4918 0.4918 2.2993 2.2993 2.3943 2.3943 2.6056 2.6056 3.1626 3.1626 4.3576 4.3576 4.5671 4.5671 4.9385 4.9385 5.1598 5.1598 5.3219 5.3219 5.5371 5.5371 7.3013 7.3013 7.3494 7.3494 8.0524 8.0524 8.1543 8.1543 8.2266 8.2266 8.6136 8.6136 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 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 0.4283 0.7737 ( 28583 PWs) bands (ev): -15.2330 -15.2330 -15.2123 -15.2123 -15.1933 -15.1933 -15.1849 -15.1849 -6.1481 -6.1481 -5.6315 -5.6315 -4.5180 -4.5180 -4.4698 -4.4698 -4.0728 -4.0728 -4.0205 -4.0205 -3.7564 -3.7564 -3.7089 -3.7089 -2.8618 -2.8618 -2.7586 -2.7586 -2.6538 -2.6538 -2.5709 -2.5709 -2.4367 -2.4367 -2.3790 -2.3790 -2.3007 -2.3007 -2.2543 -2.2543 -0.3114 -0.3114 0.4680 0.4680 2.3012 2.3012 2.3423 2.3423 2.6133 2.6133 3.1653 3.1653 4.4089 4.4089 4.5275 4.5275 4.7953 4.7953 5.1678 5.1678 5.2534 5.2534 5.4651 5.4651 7.3516 7.3516 7.4424 7.4424 7.8762 7.8762 8.1537 8.1537 8.2033 8.2033 8.4347 8.4347 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 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 0.4283 1.1313 ( 28582 PWs) bands (ev): -15.2571 -15.2571 -15.2430 -15.2430 -15.1635 -15.1635 -15.1607 -15.1607 -6.4784 -6.4784 -5.0425 -5.0425 -4.5481 -4.5481 -4.3063 -4.3063 -4.1191 -4.1191 -4.0153 -4.0153 -3.7993 -3.7993 -3.6326 -3.6326 -2.8762 -2.8762 -2.8195 -2.8195 -2.6349 -2.6349 -2.5799 -2.5799 -2.4674 -2.4674 -2.3856 -2.3856 -2.3423 -2.3423 -2.2552 -2.2552 -1.1772 -1.1772 0.7280 0.7280 2.2018 2.2018 2.4209 2.4209 2.7111 2.7111 3.8769 3.8769 4.0490 4.0490 4.1515 4.1515 4.4748 4.4748 4.9243 4.9243 5.2753 5.2753 5.5401 5.5401 7.5483 7.5483 7.7764 7.7764 8.0958 8.0958 8.2034 8.2034 8.6535 8.6535 8.7862 8.7863 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 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 0.4283-0.2992 ( 28583 PWs) bands (ev): -15.2715 -15.2715 -15.2498 -15.2498 -15.1540 -15.1540 -15.1496 -15.1496 -6.5771 -6.5771 -4.6636 -4.6636 -4.4821 -4.4821 -4.2262 -4.2262 -4.1434 -4.1434 -4.1047 -4.1047 -3.8282 -3.8282 -3.6612 -3.6612 -2.9113 -2.9113 -2.8896 -2.8896 -2.7132 -2.7132 -2.5787 -2.5787 -2.5027 -2.5027 -2.4050 -2.4050 -2.3391 -2.3391 -2.2681 -2.2681 -1.4283 -1.4283 0.7512 0.7512 2.0319 2.0319 2.6677 2.6677 3.0234 3.0234 3.4976 3.4976 3.7112 3.7112 4.4014 4.4014 4.6606 4.6606 4.8076 4.8076 5.2065 5.2065 5.7713 5.7713 7.7670 7.7670 7.9082 7.9082 8.2401 8.2401 8.3188 8.3188 8.4164 8.4164 8.8527 8.8528 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 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 0.4283 0.0584 ( 28600 PWs) bands (ev): -15.2699 -15.2699 -15.2306 -15.2306 -15.1657 -15.1657 -15.1583 -15.1583 -6.4508 -6.4508 -5.0363 -5.0363 -4.4724 -4.4724 -4.3677 -4.3677 -4.0834 -4.0834 -4.0381 -4.0381 -3.8068 -3.8068 -3.7062 -3.7062 -2.8908 -2.8908 -2.8374 -2.8374 -2.6403 -2.6403 -2.5803 -2.5803 -2.5113 -2.5113 -2.3742 -2.3742 -2.3482 -2.3482 -2.2635 -2.2635 -1.1592 -1.1592 0.7371 0.7371 2.2526 2.2526 2.4675 2.4675 2.7385 2.7385 3.8813 3.8813 4.0683 4.0683 4.1100 4.1100 4.6175 4.6175 5.0417 5.0417 5.3508 5.3508 5.6017 5.6017 7.5771 7.5771 7.9886 7.9886 8.0610 8.0610 8.3071 8.3071 8.4807 8.4807 8.5608 8.5609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0956 0.1870 ( 28589 PWs) bands (ev): -15.2827 -15.2827 -15.2390 -15.2390 -15.1567 -15.1567 -15.1467 -15.1467 -6.5554 -6.5554 -4.6711 -4.6711 -4.4381 -4.4381 -4.2713 -4.2713 -4.1499 -4.1499 -4.1080 -4.1080 -3.7857 -3.7857 -3.7287 -3.7287 -2.9307 -2.9307 -2.8956 -2.8956 -2.7157 -2.7157 -2.5678 -2.5678 -2.4995 -2.4995 -2.3833 -2.3833 -2.3589 -2.3589 -2.2568 -2.2568 -1.4768 -1.4768 0.7344 0.7344 2.0998 2.0998 2.6792 2.6792 3.0403 3.0403 3.5430 3.5430 3.7071 3.7071 4.5435 4.5435 4.6907 4.6907 4.9319 4.9319 5.2168 5.2168 5.7945 5.7945 7.7585 7.7585 7.8413 7.8413 7.9796 7.9796 8.3257 8.3257 8.3673 8.3673 8.6396 8.6396 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0956 0.5446 ( 28569 PWs) bands (ev): -15.2581 -15.2581 -15.2421 -15.2421 -15.1625 -15.1625 -15.1615 -15.1615 -6.4751 -6.4751 -5.0520 -5.0520 -4.5540 -4.5540 -4.3231 -4.3231 -4.1198 -4.1198 -4.0112 -4.0112 -3.7916 -3.7916 -3.6289 -3.6289 -2.8714 -2.8714 -2.8113 -2.8113 -2.6477 -2.6477 -2.5804 -2.5804 -2.4536 -2.4536 -2.3853 -2.3853 -2.3327 -2.3327 -2.2398 -2.2398 -1.1827 -1.1827 0.7205 0.7205 2.1950 2.1950 2.4135 2.4135 2.7160 2.7160 3.8785 3.8785 4.0097 4.0097 4.1519 4.1519 4.5037 4.5037 4.9546 4.9546 5.2424 5.2424 5.5477 5.5477 7.4251 7.4251 7.8282 7.8282 8.1419 8.1419 8.2735 8.2735 8.5973 8.5973 8.7581 8.7581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0956 0.9022 ( 28573 PWs) bands (ev): -15.2269 -15.2269 -15.2182 -15.2182 -15.1923 -15.1923 -15.1859 -15.1859 -6.1700 -6.1700 -5.6506 -5.6506 -4.5708 -4.5708 -4.4731 -4.4731 -4.0575 -4.0575 -3.9767 -3.9767 -3.7306 -3.7306 -3.6706 -3.6706 -2.8337 -2.8337 -2.6951 -2.6951 -2.6410 -2.6410 -2.5248 -2.5248 -2.4551 -2.4551 -2.4145 -2.4145 -2.3256 -2.3256 -2.2663 -2.2663 -0.3427 -0.3427 0.4488 0.4488 2.2618 2.2618 2.3249 2.3249 2.6039 2.6039 3.1615 3.1615 4.4042 4.4042 4.4983 4.4983 4.7433 4.7433 5.0960 5.0960 5.2291 5.2291 5.3698 5.3698 7.3695 7.3695 7.4651 7.4651 7.9040 7.9040 8.0853 8.0853 8.2891 8.2891 8.3470 8.3470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0956-0.5282 ( 28604 PWs) bands (ev): -15.2382 -15.2382 -15.2075 -15.2075 -15.1912 -15.1912 -15.1866 -15.1866 -6.1171 -6.1171 -5.6494 -5.6494 -4.5290 -4.5290 -4.4644 -4.4644 -4.0518 -4.0518 -4.0340 -4.0340 -3.8168 -3.8168 -3.6946 -3.6946 -2.9033 -2.9033 -2.7382 -2.7382 -2.6700 -2.6700 -2.5484 -2.5484 -2.4315 -2.4315 -2.3870 -2.3870 -2.2767 -2.2767 -2.2404 -2.2404 -0.3185 -0.3185 0.4859 0.4859 2.2595 2.2595 2.4214 2.4214 2.5882 2.5882 3.1605 3.1605 4.3402 4.3402 4.5672 4.5672 4.9420 4.9420 5.0914 5.0914 5.3463 5.3463 5.4849 5.4849 7.2735 7.2735 7.3601 7.3601 8.0387 8.0387 8.2232 8.2232 8.2665 8.2665 8.4196 8.4196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0956-0.1706 ( 28610 PWs) bands (ev): -15.2759 -15.2759 -15.2248 -15.2248 -15.1669 -15.1669 -15.1571 -15.1571 -6.4275 -6.4275 -5.0378 -5.0378 -4.4851 -4.4851 -4.3403 -4.3403 -4.0848 -4.0848 -4.0290 -4.0290 -3.8662 -3.8662 -3.7184 -3.7184 -2.9364 -2.9364 -2.8245 -2.8245 -2.6567 -2.6567 -2.5639 -2.5639 -2.5085 -2.5085 -2.3845 -2.3845 -2.3362 -2.3362 -2.2526 -2.2526 -1.1572 -1.1572 0.7468 0.7468 2.2732 2.2732 2.4863 2.4863 2.7600 2.7600 3.7984 3.7984 4.0515 4.0515 4.1634 4.1634 4.7638 4.7638 5.1961 5.1961 5.3985 5.3985 5.5854 5.5854 7.6599 7.6599 8.0413 8.0413 8.0922 8.0922 8.2843 8.2844 8.3157 8.3157 8.4710 8.4710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1185 0.3950 ( 28579 PWs) bands (ev): -15.2670 -15.2670 -15.2334 -15.2334 -15.1652 -15.1652 -15.1589 -15.1589 -6.4597 -6.4597 -5.0371 -5.0371 -4.4896 -4.4896 -4.3558 -4.3558 -4.0890 -4.0890 -4.0351 -4.0351 -3.7986 -3.7986 -3.6884 -3.6884 -2.8758 -2.8758 -2.8426 -2.8426 -2.6324 -2.6324 -2.5852 -2.5852 -2.5042 -2.5042 -2.3725 -2.3725 -2.3506 -2.3506 -2.2651 -2.2651 -1.1627 -1.1627 0.7342 0.7342 2.2394 2.2394 2.4554 2.4554 2.7311 2.7311 3.8989 3.8989 4.0555 4.0555 4.1174 4.1174 4.5662 4.5662 4.9970 4.9970 5.3285 5.3285 5.5916 5.5916 7.5654 7.5654 7.9177 7.9177 8.0483 8.0483 8.2868 8.2869 8.5422 8.5422 8.6733 8.6733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1185 0.7526 ( 28574 PWs) bands (ev): -15.2272 -15.2272 -15.2181 -15.2181 -15.1907 -15.1907 -15.1872 -15.1872 -6.1682 -6.1682 -5.6686 -5.6686 -4.5929 -4.5929 -4.4913 -4.4913 -4.0352 -4.0352 -3.9537 -3.9537 -3.7221 -3.7221 -3.6682 -3.6682 -2.7778 -2.7778 -2.6884 -2.6884 -2.6129 -2.6129 -2.5626 -2.5626 -2.4689 -2.4689 -2.3933 -2.3933 -2.3397 -2.3397 -2.2761 -2.2761 -0.3567 -0.3567 0.4461 0.4461 2.2208 2.2208 2.3644 2.3644 2.5774 2.5774 3.1595 3.1595 4.4028 4.4028 4.5085 4.5085 4.7129 4.7129 5.0619 5.0619 5.1867 5.1867 5.3597 5.3597 7.3497 7.3497 7.6491 7.6491 7.8340 7.8340 7.9251 7.9251 8.2473 8.2473 8.5588 8.5588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1185 1.1102 ( 28579 PWs) bands (ev): -15.2304 -15.2304 -15.2150 -15.2150 -15.1912 -15.1912 -15.1867 -15.1867 -6.1591 -6.1591 -5.6616 -5.6616 -4.5717 -4.5717 -4.4897 -4.4897 -4.0464 -4.0464 -3.9698 -3.9698 -3.7367 -3.7367 -3.6751 -3.6751 -2.8117 -2.8117 -2.7067 -2.7067 -2.6233 -2.6233 -2.5500 -2.5500 -2.4597 -2.4597 -2.4059 -2.4059 -2.3208 -2.3208 -2.2654 -2.2654 -0.3455 -0.3455 0.4537 0.4537 2.2362 2.2362 2.3693 2.3693 2.5848 2.5848 3.1616 3.1616 4.4016 4.4016 4.5068 4.5068 4.7532 4.7532 5.0805 5.0805 5.2201 5.2201 5.3834 5.3834 7.3204 7.3204 7.5890 7.5890 7.8363 7.8363 8.0206 8.0206 8.2807 8.2807 8.4434 8.4436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1185-0.3202 ( 28605 PWs) bands (ev): -15.2708 -15.2708 -15.2297 -15.2297 -15.1661 -15.1661 -15.1580 -15.1580 -6.4492 -6.4492 -5.0281 -5.0281 -4.4561 -4.4561 -4.3572 -4.3572 -4.0839 -4.0839 -4.0433 -4.0433 -3.8156 -3.8156 -3.7205 -3.7205 -2.9015 -2.9015 -2.8360 -2.8360 -2.6414 -2.6414 -2.5819 -2.5819 -2.5226 -2.5226 -2.3846 -2.3846 -2.3510 -2.3510 -2.2677 -2.2677 -1.1532 -1.1532 0.7418 0.7418 2.2690 2.2690 2.4808 2.4808 2.7316 2.7316 3.8866 3.8866 4.0764 4.0764 4.1233 4.1233 4.6217 4.6217 5.0537 5.0537 5.3524 5.3524 5.6336 5.6336 7.6764 7.6764 8.0053 8.0053 8.0693 8.0693 8.2803 8.2803 8.4618 8.4618 8.5220 8.5220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1185 0.0374 ( 28621 PWs) bands (ev): -15.2864 -15.2864 -15.2353 -15.2353 -15.1593 -15.1593 -15.1444 -15.1444 -6.5521 -6.5521 -4.6279 -4.6279 -4.4034 -4.4034 -4.2582 -4.2582 -4.1272 -4.1272 -4.0906 -4.0906 -3.8635 -3.8635 -3.7458 -3.7458 -2.9857 -2.9857 -2.8926 -2.8926 -2.6645 -2.6645 -2.5718 -2.5718 -2.5062 -2.5062 -2.4271 -2.4271 -2.3564 -2.3564 -2.3041 -2.3041 -1.5322 -1.5322 0.7413 0.7413 2.1942 2.1942 2.6539 2.6539 3.0461 3.0461 3.5752 3.5752 3.8455 3.8455 4.5541 4.5541 4.6935 4.6935 4.9444 4.9444 5.2517 5.2517 5.8881 5.8881 7.7570 7.7570 7.8531 7.8531 8.0274 8.0274 8.1175 8.1175 8.4945 8.4945 8.7697 8.7697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3326 0.6030 ( 28577 PWs) bands (ev): -15.2310 -15.2310 -15.2142 -15.2142 -15.1931 -15.1931 -15.1851 -15.1851 -6.1570 -6.1570 -5.6368 -5.6368 -4.5373 -4.5373 -4.4691 -4.4691 -4.0708 -4.0708 -4.0034 -4.0034 -3.7459 -3.7459 -3.6948 -3.6948 -2.8572 -2.8572 -2.7348 -2.7348 -2.6457 -2.6457 -2.5547 -2.5547 -2.4501 -2.4501 -2.3894 -2.3894 -2.3071 -2.3071 -2.2591 -2.2591 -0.3214 -0.3214 0.4610 0.4610 2.2904 2.2904 2.3329 2.3329 2.6116 2.6116 3.1642 3.1642 4.4085 4.4085 4.5218 4.5218 4.7667 4.7667 5.1504 5.1504 5.2385 5.2385 5.4316 5.4316 7.3578 7.3578 7.4691 7.4691 7.8581 7.8581 8.1656 8.1656 8.2060 8.2060 8.3699 8.3699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3326 0.9606 ( 28598 PWs) bands (ev): -15.2277 -15.2277 -15.2176 -15.2176 -15.1904 -15.1904 -15.1874 -15.1874 -6.1670 -6.1670 -5.6700 -5.6700 -4.5910 -4.5910 -4.4928 -4.4928 -4.0361 -4.0361 -3.9550 -3.9550 -3.7230 -3.7230 -3.6667 -3.6667 -2.7796 -2.7796 -2.6864 -2.6864 -2.6211 -2.6211 -2.5595 -2.5595 -2.4688 -2.4688 -2.3884 -2.3884 -2.3368 -2.3368 -2.2762 -2.2762 -0.3577 -0.3577 0.4452 0.4452 2.2178 2.2178 2.3673 2.3673 2.5770 2.5770 3.1598 3.1598 4.4050 4.4050 4.5009 4.5009 4.7236 4.7236 5.0442 5.0442 5.2055 5.2055 5.3610 5.3610 7.3158 7.3158 7.6617 7.6617 7.8323 7.8323 7.9496 7.9496 8.2321 8.2321 8.5719 8.5719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3326 1.3182 ( 28567 PWs) bands (ev): -15.2586 -15.2586 -15.2415 -15.2415 -15.1642 -15.1642 -15.1601 -15.1601 -6.4779 -6.4779 -5.0357 -5.0357 -4.5287 -4.5287 -4.3074 -4.3074 -4.1153 -4.1153 -4.0248 -4.0248 -3.8011 -3.8011 -3.6428 -3.6428 -2.8783 -2.8783 -2.8299 -2.8299 -2.6309 -2.6309 -2.5887 -2.5887 -2.4761 -2.4761 -2.3805 -2.3805 -2.3429 -2.3429 -2.2687 -2.2687 -1.1714 -1.1714 0.7305 0.7305 2.2092 2.2092 2.4324 2.4324 2.7121 2.7121 3.8921 3.8921 4.0500 4.0500 4.1471 4.1471 4.4878 4.4878 4.9456 4.9456 5.2548 5.2548 5.5712 5.5712 7.5978 7.5978 7.7383 7.7383 8.0948 8.0948 8.2089 8.2089 8.6275 8.6275 8.8024 8.8024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3326-0.1122 ( 28590 PWs) bands (ev): -15.2799 -15.2799 -15.2416 -15.2416 -15.1587 -15.1587 -15.1451 -15.1451 -6.5723 -6.5723 -4.6096 -4.6096 -4.3921 -4.3921 -4.2209 -4.2209 -4.1506 -4.1506 -4.0987 -4.0987 -3.8455 -3.8455 -3.7395 -3.7395 -2.9900 -2.9900 -2.8776 -2.8776 -2.6457 -2.6457 -2.5784 -2.5784 -2.5304 -2.5304 -2.4352 -2.4352 -2.3686 -2.3686 -2.3305 -2.3305 -1.5061 -1.5061 0.7497 0.7497 2.1717 2.1717 2.6323 2.6323 3.0300 3.0300 3.6583 3.6583 3.8084 3.8084 4.4377 4.4377 4.6793 4.6793 4.8425 4.8425 5.1838 5.1838 5.9417 5.9417 7.6649 7.6649 7.9073 7.9073 8.2231 8.2231 8.2346 8.2346 8.6152 8.6152 8.6766 8.6766 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3326 0.2454 ( 28599 PWs) bands (ev): -15.2689 -15.2689 -15.2315 -15.2315 -15.1662 -15.1662 -15.1581 -15.1581 -6.4593 -6.4593 -5.0039 -5.0039 -4.4154 -4.4154 -4.3201 -4.3201 -4.1035 -4.1035 -4.0523 -4.0523 -3.8097 -3.8097 -3.7498 -3.7498 -2.9099 -2.9099 -2.8326 -2.8326 -2.6480 -2.6480 -2.5843 -2.5843 -2.5586 -2.5586 -2.4135 -2.4135 -2.3672 -2.3672 -2.2723 -2.2723 -1.1387 -1.1387 0.7448 0.7448 2.3072 2.3072 2.5029 2.5029 2.6905 2.6905 3.9613 3.9613 4.0886 4.0886 4.1602 4.1602 4.5440 4.5440 4.9803 4.9803 5.3570 5.3570 5.7288 5.7288 7.8829 7.8829 8.0565 8.0565 8.1086 8.1086 8.1925 8.1925 8.3852 8.3852 8.5572 8.5573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5239-0.2291 ( 28595 PWs) bands (ev): -15.2361 -15.2361 -15.2096 -15.2096 -15.1901 -15.1901 -15.1876 -15.1876 -6.1305 -6.1305 -5.6637 -5.6637 -4.5340 -4.5340 -4.5009 -4.5009 -4.0468 -4.0468 -4.0004 -4.0004 -3.7900 -3.7900 -3.6734 -3.6734 -2.8764 -2.8764 -2.7158 -2.7158 -2.6479 -2.6479 -2.5241 -2.5241 -2.4642 -2.4642 -2.3956 -2.3956 -2.2849 -2.2849 -2.2476 -2.2476 -0.3367 -0.3367 0.4689 0.4689 2.2303 2.2303 2.4207 2.4207 2.5782 2.5782 3.1618 3.1618 4.3595 4.3595 4.5347 4.5347 4.8830 4.8830 5.0395 5.0395 5.3326 5.3326 5.4368 5.4368 7.1953 7.1953 7.5002 7.5002 8.0008 8.0008 8.1858 8.1858 8.2205 8.2205 8.4004 8.4004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5239 0.1285 ( 28581 PWs) bands (ev): -15.2586 -15.2586 -15.2417 -15.2417 -15.1625 -15.1625 -15.1615 -15.1615 -6.4744 -6.4744 -5.0533 -5.0533 -4.5494 -4.5494 -4.3290 -4.3290 -4.1203 -4.1203 -4.0133 -4.0133 -3.7895 -3.7895 -3.6285 -3.6285 -2.8708 -2.8708 -2.8124 -2.8124 -2.6498 -2.6498 -2.5879 -2.5879 -2.4478 -2.4478 -2.3817 -2.3817 -2.3280 -2.3280 -2.2390 -2.2390 -1.1834 -1.1834 0.7179 0.7179 2.1924 2.1924 2.4140 2.4140 2.7182 2.7182 3.8851 3.8851 3.9898 3.9898 4.1516 4.1516 4.5220 4.5220 4.9903 4.9903 5.2010 5.2010 5.5621 5.5621 7.3969 7.3969 7.8086 7.8086 8.1690 8.1690 8.3108 8.3108 8.5648 8.5648 8.7525 8.7526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5239 0.4861 ( 28564 PWs) bands (ev): -15.2666 -15.2666 -15.2545 -15.2545 -15.1561 -15.1561 -15.1479 -15.1479 -6.5879 -6.5879 -4.6314 -4.6314 -4.4502 -4.4502 -4.1875 -4.1875 -4.1452 -4.1452 -4.1262 -4.1262 -3.8651 -3.8651 -3.6493 -3.6493 -2.9593 -2.9593 -2.8875 -2.8875 -2.6519 -2.6519 -2.6110 -2.6110 -2.4970 -2.4970 -2.4321 -2.4321 -2.3336 -2.3336 -2.3092 -2.3092 -1.4369 -1.4369 0.7576 0.7576 2.0474 2.0474 2.6450 2.6450 3.0129 3.0129 3.5282 3.5282 3.7414 3.7414 4.4082 4.4082 4.6901 4.6901 4.8718 4.8718 5.0267 5.0267 5.8519 5.8519 7.6545 7.6545 7.7068 7.7068 8.4456 8.4456 8.5364 8.5364 8.5847 8.5847 8.8438 8.8438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5239-0.9443 ( 28565 PWs) bands (ev): -15.2637 -15.2637 -15.2366 -15.2366 -15.1657 -15.1657 -15.1588 -15.1588 -6.4747 -6.4747 -4.9988 -4.9988 -4.4192 -4.4192 -4.3084 -4.3084 -4.0953 -4.0953 -4.0751 -4.0751 -3.8020 -3.8020 -3.7170 -3.7170 -2.9052 -2.9052 -2.8363 -2.8363 -2.6595 -2.6595 -2.5909 -2.5909 -2.5298 -2.5298 -2.4167 -2.4167 -2.3564 -2.3564 -2.2890 -2.2890 -1.1404 -1.1404 0.7393 0.7393 2.2824 2.2824 2.4887 2.4887 2.6842 2.6842 3.9952 3.9952 4.1036 4.1036 4.1435 4.1435 4.4837 4.4837 4.9237 4.9237 5.3080 5.3080 5.7266 5.7266 7.7973 7.7973 7.8534 7.8534 8.1376 8.1376 8.1804 8.1804 8.5830 8.5830 8.6241 8.6241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5239-0.5867 ( 28567 PWs) bands (ev): -15.2320 -15.2320 -15.2133 -15.2133 -15.1951 -15.1951 -15.1833 -15.1833 -6.1507 -6.1507 -5.5978 -5.5978 -4.4827 -4.4827 -4.4333 -4.4333 -4.1014 -4.1014 -4.0537 -4.0537 -3.7719 -3.7719 -3.7359 -3.7359 -2.9132 -2.9132 -2.7466 -2.7466 -2.6789 -2.6789 -2.6342 -2.6342 -2.4013 -2.4013 -2.3497 -2.3497 -2.3094 -2.3094 -2.2484 -2.2484 -0.2770 -0.2770 0.4672 0.4672 2.2961 2.2961 2.3750 2.3750 2.6311 2.6311 3.1655 3.1655 4.4777 4.4777 4.5547 4.5547 4.7283 4.7283 5.1775 5.1775 5.3382 5.3382 5.5563 5.5563 7.3739 7.3739 7.3929 7.3929 7.8302 7.8302 8.0339 8.0339 8.4846 8.4846 8.5408 8.5408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3098-0.0210 ( 28623 PWs) bands (ev): -15.2709 -15.2709 -15.2298 -15.2298 -15.1652 -15.1652 -15.1585 -15.1585 -6.4434 -6.4434 -5.0558 -5.0558 -4.4889 -4.4889 -4.4021 -4.4021 -4.0855 -4.0855 -4.0266 -4.0266 -3.7990 -3.7990 -3.6898 -3.6898 -2.8891 -2.8891 -2.8262 -2.8262 -2.6560 -2.6560 -2.5668 -2.5668 -2.5008 -2.5008 -2.3634 -2.3634 -2.3228 -2.3228 -2.2387 -2.2387 -1.1709 -1.1709 0.7242 0.7242 2.2296 2.2296 2.4491 2.4491 2.7601 2.7601 3.8454 3.8454 4.0382 4.0382 4.1006 4.1006 4.6728 4.6728 5.1376 5.1376 5.2656 5.2656 5.6016 5.6016 7.3546 7.3546 8.0994 8.0994 8.1611 8.1612 8.2103 8.2103 8.5038 8.5038 8.5401 8.5401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3098 0.3366 ( 28592 PWs) bands (ev): -15.2704 -15.2704 -15.2510 -15.2510 -15.1521 -15.1521 -15.1515 -15.1515 -6.5776 -6.5776 -4.6715 -4.6715 -4.4707 -4.4707 -4.2260 -4.2260 -4.1669 -4.1669 -4.1165 -4.1165 -3.8071 -3.8071 -3.6555 -3.6555 -2.9039 -2.9039 -2.8939 -2.8939 -2.7315 -2.7315 -2.5887 -2.5887 -2.4712 -2.4712 -2.4237 -2.4237 -2.3083 -2.3083 -2.2667 -2.2667 -1.4213 -1.4213 0.7445 0.7445 2.0125 2.0125 2.6749 2.6749 3.0181 3.0181 3.5004 3.5004 3.6577 3.6577 4.4433 4.4433 4.6876 4.6876 4.8504 4.8504 5.1196 5.1196 5.7886 5.7886 7.7373 7.7373 7.8524 7.8524 8.0418 8.0418 8.4195 8.4195 8.7104 8.7104 8.8002 8.8002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3098 0.6942 ( 28577 PWs) bands (ev): -15.2541 -15.2541 -15.2458 -15.2458 -15.1643 -15.1643 -15.1602 -15.1602 -6.4846 -6.4846 -5.0279 -5.0279 -4.5169 -4.5169 -4.2837 -4.2837 -4.1335 -4.1335 -4.0332 -4.0332 -3.8047 -3.8047 -3.6326 -3.6326 -2.8907 -2.8907 -2.8304 -2.8304 -2.6482 -2.6482 -2.5937 -2.5937 -2.4572 -2.4572 -2.3802 -2.3802 -2.3287 -2.3287 -2.2873 -2.2873 -1.1705 -1.1705 0.7283 0.7283 2.1997 2.1997 2.4367 2.4367 2.7057 2.7057 3.9104 3.9104 4.0150 4.0150 4.1573 4.1573 4.5100 4.5100 5.0172 5.0172 5.1357 5.1357 5.6039 5.6039 7.5974 7.5974 7.6268 7.6268 8.1609 8.1609 8.2649 8.2649 8.6456 8.6456 8.8687 8.8687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3098-0.7363 ( 28572 PWs) bands (ev): -15.2301 -15.2301 -15.2150 -15.2150 -15.1948 -15.1948 -15.1837 -15.1837 -6.1591 -6.1591 -5.6067 -5.6067 -4.5043 -4.5043 -4.4363 -4.4363 -4.1006 -4.1006 -4.0341 -4.0341 -3.7649 -3.7649 -3.7098 -3.7098 -2.9132 -2.9132 -2.7206 -2.7206 -2.6739 -2.6739 -2.6060 -2.6060 -2.4272 -2.4272 -2.3573 -2.3573 -2.3029 -2.3029 -2.2568 -2.2568 -0.2918 -0.2918 0.4610 0.4610 2.2885 2.2885 2.3583 2.3583 2.6309 2.6309 3.1643 3.1643 4.4633 4.4633 4.5361 4.5361 4.7294 4.7294 5.1509 5.1509 5.3253 5.3253 5.5071 5.5071 7.3825 7.3825 7.4163 7.4163 7.8362 7.8362 8.0258 8.0258 8.3701 8.3701 8.5249 8.5249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3098-0.3787 ( 28606 PWs) bands (ev): -15.2406 -15.2406 -15.2052 -15.2052 -15.1902 -15.1902 -15.1877 -15.1877 -6.0986 -6.0986 -5.6498 -5.6498 -4.5464 -4.5464 -4.4235 -4.4235 -4.0728 -4.0728 -4.0287 -4.0287 -3.8593 -3.8593 -3.6972 -3.6972 -2.9468 -2.9468 -2.7161 -2.7161 -2.6820 -2.6820 -2.5630 -2.5630 -2.4161 -2.4161 -2.3814 -2.3814 -2.2619 -2.2619 -2.2349 -2.2349 -0.3152 -0.3152 0.5015 0.5015 2.2563 2.2563 2.4509 2.4509 2.5806 2.5806 3.1535 3.1535 4.3032 4.3032 4.6170 4.6170 5.0267 5.0267 5.0767 5.0767 5.3885 5.3885 5.5273 5.5273 7.2627 7.2627 7.2905 7.2905 8.1472 8.1472 8.2557 8.2557 8.3019 8.3019 8.4745 8.4745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1913-0.3740 ( 28590 PWs) bands (ev): -15.2665 -15.2665 -15.2548 -15.2548 -15.1525 -15.1525 -15.1511 -15.1511 -6.5822 -6.5822 -4.6590 -4.6590 -4.4973 -4.4973 -4.2191 -4.2191 -4.1195 -4.1195 -4.1137 -4.1137 -3.8456 -3.8456 -3.6446 -3.6446 -2.9100 -2.9100 -2.8897 -2.8897 -2.7036 -2.7036 -2.5866 -2.5866 -2.5065 -2.5065 -2.4118 -2.4118 -2.3242 -2.3242 -2.2747 -2.2747 -1.4171 -1.4171 0.7564 0.7564 2.0147 2.0147 2.6649 2.6649 3.0197 3.0197 3.4660 3.4660 3.7319 3.7319 4.3691 4.3691 4.6436 4.6436 4.7939 4.7939 5.2080 5.2080 5.7590 5.7590 7.7671 7.7671 7.8984 7.8984 8.2863 8.2863 8.4254 8.4254 8.4507 8.4507 8.7579 8.7580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1913-0.0163 ( 28572 PWs) bands (ev): -15.2637 -15.2637 -15.2366 -15.2366 -15.1647 -15.1647 -15.1594 -15.1594 -6.4677 -6.4677 -5.0383 -5.0383 -4.5117 -4.5117 -4.3374 -4.3374 -4.0988 -4.0988 -4.0286 -4.0286 -3.7970 -3.7970 -3.6671 -3.6671 -2.8702 -2.8702 -2.8398 -2.8398 -2.6285 -2.6285 -2.5861 -2.5861 -2.4937 -2.4937 -2.3739 -2.3739 -2.3508 -2.3508 -2.2639 -2.2639 -1.1672 -1.1672 0.7319 0.7319 2.2253 2.2253 2.4426 2.4426 2.7236 2.7236 3.9001 3.9001 4.0494 4.0494 4.1302 4.1302 4.5227 4.5227 4.9622 4.9622 5.3072 5.3072 5.5753 5.5753 7.5633 7.5633 7.8544 7.8544 8.0461 8.0461 8.2584 8.2584 8.6007 8.6007 8.7602 8.7602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1913 0.3413 ( 28586 PWs) bands (ev): -15.2362 -15.2362 -15.2093 -15.2093 -15.1933 -15.1933 -15.1848 -15.1848 -6.1298 -6.1298 -5.6264 -5.6264 -4.5019 -4.5019 -4.4567 -4.4567 -4.0714 -4.0714 -4.0486 -4.0486 -3.7865 -3.7865 -3.7267 -3.7267 -2.8724 -2.8724 -2.7845 -2.7845 -2.6751 -2.6751 -2.5922 -2.5922 -2.4070 -2.4070 -2.3687 -2.3687 -2.2913 -2.2913 -2.2452 -2.2452 -0.2987 -0.2987 0.4821 0.4821 2.3097 2.3097 2.3675 2.3675 2.6121 2.6121 3.1653 3.1653 4.3903 4.3903 4.5424 4.5424 4.8740 4.8740 5.1795 5.1795 5.2899 5.2899 5.5195 5.5195 7.3430 7.3430 7.3646 7.3646 7.9724 7.9724 8.1277 8.1277 8.2315 8.2315 8.5330 8.5330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4054-0.1659 ( 28562 PWs) bands (ev): -15.2554 -15.2554 -15.2448 -15.2448 -15.1622 -15.1622 -15.1619 -15.1619 -6.4789 -6.4789 -5.0487 -5.0487 -4.5593 -4.5593 -4.3078 -4.3078 -4.1248 -4.1248 -4.0100 -4.0100 -3.7959 -3.7959 -3.6231 -3.6231 -2.8754 -2.8754 -2.8094 -2.8094 -2.6446 -2.6446 -2.5793 -2.5793 -2.4504 -2.4504 -2.3909 -2.3909 -2.3344 -2.3344 -2.2442 -2.2442 -1.1828 -1.1828 0.7231 0.7231 2.1931 2.1931 2.4118 2.4118 2.7102 2.7102 3.8702 3.8702 4.0278 4.0278 4.1570 4.1570 4.4826 4.4826 4.9319 4.9319 5.2525 5.2525 5.5346 5.5346 7.4751 7.4751 7.7869 7.7869 8.1479 8.1479 8.2300 8.2300 8.6066 8.6066 8.7806 8.7806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4054 0.1917 ( 28600 PWs) bands (ev): -15.2335 -15.2335 -15.2121 -15.2121 -15.1908 -15.1908 -15.1870 -15.1870 -6.1454 -6.1454 -5.6630 -5.6630 -4.5516 -4.5516 -4.4977 -4.4977 -4.0486 -4.0486 -3.9836 -3.9836 -3.7600 -3.7600 -3.6746 -3.6746 -2.8395 -2.8395 -2.7169 -2.7169 -2.6310 -2.6310 -2.5442 -2.5442 -2.4586 -2.4586 -2.4002 -2.4002 -2.3026 -2.3026 -2.2567 -2.2567 -0.3410 -0.3410 0.4604 0.4604 2.2327 2.2327 2.3954 2.3954 2.5814 2.5814 3.1626 3.1626 4.3886 4.3886 4.5099 4.5099 4.8148 4.8148 5.0560 5.0560 5.2784 5.2784 5.4090 5.4090 7.2432 7.2432 7.5679 7.5679 7.8809 7.8809 8.1109 8.1109 8.2548 8.2548 8.4223 8.4223 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.4054-0.8811 ( 28578 PWs) bands (ev): -15.2672 -15.2672 -15.2331 -15.2331 -15.1660 -15.1660 -15.1583 -15.1583 -6.4647 -6.4647 -5.0028 -5.0028 -4.4142 -4.4142 -4.3231 -4.3231 -4.0977 -4.0977 -4.0605 -4.0605 -3.8040 -3.8040 -3.7397 -3.7397 -2.9055 -2.9055 -2.8353 -2.8353 -2.6490 -2.6490 -2.5891 -2.5891 -2.5489 -2.5489 -2.4139 -2.4139 -2.3633 -2.3633 -2.2782 -2.2782 -1.1394 -1.1394 0.7429 0.7429 2.2982 2.2982 2.4969 2.4969 2.6892 2.6892 3.9739 3.9739 4.0960 4.0960 4.1517 4.1517 4.5189 4.5189 4.9581 4.9581 5.3409 5.3409 5.7262 5.7262 7.8567 7.8567 7.9629 7.9629 8.1022 8.1022 8.1934 8.1934 8.4675 8.4675 8.6090 8.6091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4054-0.5235 ( 28577 PWs) bands (ev): -15.2721 -15.2721 -15.2491 -15.2491 -15.1568 -15.1568 -15.1471 -15.1471 -6.5826 -6.5826 -4.6306 -4.6306 -4.4399 -4.4399 -4.2068 -4.2068 -4.1515 -4.1515 -4.1008 -4.1008 -3.8611 -3.8611 -3.6715 -3.6715 -2.9611 -2.9611 -2.8853 -2.8853 -2.6542 -2.6542 -2.5945 -2.5945 -2.5143 -2.5143 -2.4207 -2.4207 -2.3549 -2.3549 -2.3085 -2.3085 -1.4531 -1.4531 0.7561 0.7561 2.0784 2.0784 2.6437 2.6437 3.0194 3.0194 3.5604 3.5604 3.7593 3.7593 4.4045 4.4045 4.6806 4.6806 4.8476 4.8476 5.0968 5.0968 5.8613 5.8613 7.7154 7.7154 7.7448 7.7448 8.3249 8.3249 8.4086 8.4086 8.5879 8.5879 8.9056 8.9056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6195 0.0421 ( 28593 PWs) bands (ev): -15.2263 -15.2263 -15.2189 -15.2189 -15.1905 -15.1905 -15.1874 -15.1874 -6.1702 -6.1702 -5.6695 -5.6695 -4.5878 -4.5878 -4.4894 -4.4894 -4.0406 -4.0406 -3.9623 -3.9623 -3.7183 -3.7183 -3.6609 -3.6609 -2.7822 -2.7822 -2.6993 -2.6993 -2.6366 -2.6366 -2.5292 -2.5292 -2.4688 -2.4688 -2.3799 -2.3799 -2.3403 -2.3403 -2.2749 -2.2749 -0.3610 -0.3610 0.4400 0.4400 2.2203 2.2203 2.3499 2.3499 2.5865 2.5865 3.1603 3.1603 4.4096 4.4096 4.4764 4.4764 4.7462 4.7462 5.0155 5.0155 5.2518 5.2518 5.3422 5.3422 7.2808 7.2808 7.5406 7.5406 7.9599 7.9599 7.9826 7.9826 8.2453 8.2453 8.5750 8.5750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6195 0.3997 ( 28545 PWs) bands (ev): -15.2267 -15.2267 -15.2183 -15.2183 -15.1931 -15.1931 -15.1852 -15.1852 -6.1705 -6.1705 -5.6374 -5.6374 -4.5545 -4.5545 -4.4589 -4.4589 -4.0746 -4.0746 -3.9915 -3.9915 -3.7398 -3.7398 -3.6731 -3.6731 -2.8687 -2.8687 -2.6939 -2.6939 -2.6533 -2.6533 -2.5327 -2.5327 -2.4569 -2.4569 -2.3985 -2.3985 -2.3151 -2.3151 -2.2644 -2.2644 -0.3311 -0.3311 0.4500 0.4500 2.2888 2.2888 2.3057 2.3057 2.6176 2.6176 3.1623 3.1623 4.4185 4.4185 4.4906 4.4906 4.7550 4.7550 5.1045 5.1045 5.2696 5.2696 5.3908 5.3908 7.3623 7.3623 7.4267 7.4267 7.9445 7.9445 8.1163 8.1163 8.2215 8.2215 8.3678 8.3678 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6195 0.7573 ( 28571 PWs) bands (ev): -15.2643 -15.2643 -15.2360 -15.2360 -15.1658 -15.1658 -15.1586 -15.1586 -6.4740 -6.4740 -4.9918 -4.9918 -4.4002 -4.4002 -4.3022 -4.3022 -4.1044 -4.1044 -4.0735 -4.0735 -3.7984 -3.7984 -3.7378 -3.7378 -2.9110 -2.9110 -2.8308 -2.8308 -2.6671 -2.6671 -2.5937 -2.5937 -2.5380 -2.5380 -2.4285 -2.4285 -2.3677 -2.3677 -2.2824 -2.2824 -1.1345 -1.1345 0.7401 0.7401 2.3050 2.3050 2.4988 2.4988 2.6697 2.6697 4.0187 4.0187 4.1073 4.1073 4.1645 4.1645 4.4695 4.4695 4.8959 4.8959 5.3453 5.3453 5.7536 5.7536 7.8558 7.8558 7.8943 7.8943 8.1749 8.1749 8.1933 8.1933 8.4727 8.4727 8.5473 8.5473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6195-0.6731 ( 28555 PWs) bands (ev): -15.2770 -15.2770 -15.2444 -15.2444 -15.1592 -15.1592 -15.1448 -15.1448 -6.5827 -6.5827 -4.5729 -4.5729 -4.3782 -4.3782 -4.1729 -4.1729 -4.1478 -4.1478 -4.1181 -4.1181 -3.8534 -3.8534 -3.7584 -3.7584 -3.0137 -3.0137 -2.8618 -2.8618 -2.6316 -2.6316 -2.5950 -2.5950 -2.5461 -2.5461 -2.4411 -2.4411 -2.3720 -2.3720 -2.3696 -2.3696 -1.5169 -1.5169 0.7503 0.7503 2.2063 2.2063 2.6084 2.6084 3.0227 3.0227 3.7253 3.7253 3.8646 3.8646 4.3792 4.3792 4.6340 4.6340 4.7825 4.7825 5.2122 5.2122 6.0305 6.0305 7.5376 7.5376 7.8929 7.8929 8.3939 8.3939 8.4320 8.4320 8.4860 8.4860 8.8312 8.8312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6195-0.3155 ( 28566 PWs) bands (ev): -15.2572 -15.2572 -15.2428 -15.2428 -15.1648 -15.1648 -15.1597 -15.1597 -6.4830 -6.4830 -5.0201 -5.0201 -4.4952 -4.4952 -4.2882 -4.2882 -4.1240 -4.1240 -4.0434 -4.0434 -3.8058 -3.8058 -3.6491 -3.6491 -2.8935 -2.8935 -2.8361 -2.8361 -2.6498 -2.6498 -2.5913 -2.5913 -2.4763 -2.4763 -2.3852 -2.3852 -2.3273 -2.3273 -2.3003 -2.3003 -1.1627 -1.1627 0.7318 0.7318 2.2153 2.2153 2.4495 2.4495 2.7043 2.7043 3.9309 3.9309 4.0356 4.0356 4.1507 4.1507 4.5038 4.5038 4.9922 4.9922 5.1743 5.1743 5.6330 5.6330 7.6183 7.6183 7.6917 7.6917 8.1520 8.1520 8.2102 8.2102 8.6787 8.6787 8.8659 8.8659 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 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 6.6593 ev ! total energy = -262.74757294 Ry Harris-Foulkes estimate = -262.74757294 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -16.17603062 Ry hartree contribution = 31.51488661 Ry xc contribution = -83.76847211 Ry ewald contribution = -194.31795682 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Cs2SiAs2.save init_run : 18.01s CPU 18.31s WALL ( 1 calls) electrons : 613.05s CPU 621.24s WALL ( 1 calls) Called by init_run: wfcinit : 16.77s CPU 16.91s WALL ( 1 calls) potinit : 0.17s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 537.53s CPU 544.47s WALL ( 10 calls) sum_band : 70.23s CPU 70.87s WALL ( 10 calls) v_of_rho : 0.23s CPU 0.23s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.22s CPU 0.21s WALL ( 11 calls) newd : 5.27s CPU 5.92s WALL ( 11 calls) mix_rho : 0.14s CPU 0.15s WALL ( 10 calls) Called by c_bands: init_us_2 : 3.55s CPU 3.75s WALL ( 1071 calls) cegterg : 470.06s CPU 476.62s WALL ( 510 calls) Called by sum_band: sum_band:bec : 1.63s CPU 1.60s WALL ( 510 calls) addusdens : 1.01s CPU 1.48s WALL ( 10 calls) Called by *egterg: h_psi : 380.96s CPU 382.58s WALL ( 2587 calls) s_psi : 20.73s CPU 20.56s WALL ( 2587 calls) g_psi : 0.77s CPU 0.78s WALL ( 2026 calls) cdiaghg : 29.78s CPU 30.14s WALL ( 2536 calls) cegterg:over : 18.81s CPU 18.78s WALL ( 2026 calls) cegterg:upda : 19.04s CPU 19.05s WALL ( 2026 calls) cegterg:last : 5.34s CPU 5.28s WALL ( 510 calls) cdiaghg:chol : 1.84s CPU 1.79s WALL ( 2536 calls) cdiaghg:inve : 1.20s CPU 1.24s WALL ( 2536 calls) cdiaghg:para : 2.16s CPU 2.23s WALL ( 5072 calls) Called by h_psi: h_psi:vloc : 325.92s CPU 327.22s WALL ( 2587 calls) h_psi:vnl : 53.30s CPU 53.53s WALL ( 2587 calls) add_vuspsi : 28.84s CPU 29.03s WALL ( 2587 calls) General routines calbec : 31.81s CPU 31.99s WALL ( 3097 calls) fft : 0.38s CPU 0.39s WALL ( 205 calls) fftw : 358.24s CPU 359.52s WALL ( 547388 calls) Parallel routines fft_scatter : 81.84s CPU 81.75s WALL ( 547593 calls) PWSCF : 10m46.49s CPU 11m 0.65s WALL This run was terminated on: 19:26:25 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=