Program PWSCF v.5.1.1 starts on 7Dec2015 at 6:13:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 41 11 3230 1361 209 Max 73 42 12 3236 1386 213 Sum 3497 1975 569 155257 66023 10179 bravais-lattice index = 14 lattice parameter (alat) = 11.6240 a.u. unit-cell volume = 1568.2092 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.623985 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.031503 celldm(5)= -0.031503 celldm(6)= -0.031503 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.031503 0.999504 0.000000 ) a(3) = ( -0.031503 -0.032512 0.998975 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.031519 0.032562 ) b(2) = ( 0.000000 1.000497 0.032562 ) b(3) = ( 0.000000 0.000000 1.001026 ) PseudoPot. # 1 for Cl read from file: /home/autes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c 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 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) B 3.00 10.81100 B( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2502566), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5005132), wk = 0.0156250 k( 4) = ( 0.0000000 0.2501242 0.0081404), wk = 0.0312500 k( 5) = ( 0.0000000 0.2501242 0.2583970), wk = 0.0312500 k( 6) = ( 0.0000000 0.2501242 -0.4923728), wk = 0.0312500 k( 7) = ( 0.0000000 0.2501242 -0.2421162), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5002483 -0.0162808), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5002483 0.2339758), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5002483 -0.5167940), wk = 0.0156250 k( 11) = ( 0.2500000 0.0078798 0.0081404), wk = 0.0312500 k( 12) = ( 0.2500000 0.0078798 0.2583970), wk = 0.0312500 k( 13) = ( 0.2500000 0.0078798 -0.4923728), wk = 0.0312500 k( 14) = ( 0.2500000 0.0078798 -0.2421162), wk = 0.0312500 k( 15) = ( 0.2500000 0.2580039 0.0162808), wk = 0.0312500 k( 16) = ( 0.2500000 0.2580039 0.2665374), wk = 0.0312500 k( 17) = ( 0.2500000 0.2580039 -0.4842324), wk = 0.0312500 k( 18) = ( 0.2500000 0.2580039 -0.2339758), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4923685 -0.0081404), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4923685 0.2421162), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4923685 -0.5086536), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4923685 -0.2583970), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2422444 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2422444 0.2502566), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2422444 -0.5005132), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2422444 -0.2502566), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0157596 -0.0162808), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0157596 0.2339758), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0157596 -0.5167940), wk = 0.0156250 k( 30) = ( -0.5000000 0.2343646 -0.0081404), wk = 0.0312500 k( 31) = ( -0.5000000 0.2343646 0.2421162), wk = 0.0312500 k( 32) = ( -0.5000000 0.2343646 -0.5086536), wk = 0.0312500 k( 33) = ( -0.5000000 0.2343646 -0.2583970), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5160079 -0.0325616), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5160079 0.2176950), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5160079 -0.5330748), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 155257 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 66023 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 348, 80) NL pseudopotentials 0.76 Mb ( 174, 288) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3236) G-vector shells 0.02 Mb ( 2693) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.70 Mb ( 348, 320) Each subspace H/S matrix 1.56 Mb ( 320, 320) Each matrix 0.70 Mb ( 288, 2, 80) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 65.99909, renormalised to 66.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 66.2 secs per-process dynamical memory: 64.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 104.5 secs total energy = -288.24121003 Ry Harris-Foulkes estimate = -288.74925294 Ry estimated scf accuracy < 1.33734844 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 2.0 total cpu time spent up to now is 129.4 secs total energy = -288.39641782 Ry Harris-Foulkes estimate = -288.43343531 Ry estimated scf accuracy < 0.16461191 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.49E-04, avg # of iterations = 5.1 total cpu time spent up to now is 158.7 secs total energy = -288.38682239 Ry Harris-Foulkes estimate = -288.40439149 Ry estimated scf accuracy < 0.05943340 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.01E-05, avg # of iterations = 2.0 total cpu time spent up to now is 186.1 secs total energy = -288.39326474 Ry Harris-Foulkes estimate = -288.39406688 Ry estimated scf accuracy < 0.00358166 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.43E-06, avg # of iterations = 5.2 total cpu time spent up to now is 225.5 secs total energy = -288.39391280 Ry Harris-Foulkes estimate = -288.39381582 Ry estimated scf accuracy < 0.00055795 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.45E-07, avg # of iterations = 1.1 total cpu time spent up to now is 247.6 secs total energy = -288.39396194 Ry Harris-Foulkes estimate = -288.39394358 Ry estimated scf accuracy < 0.00006013 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.11E-08, avg # of iterations = 2.0 total cpu time spent up to now is 275.5 secs total energy = -288.39398095 Ry Harris-Foulkes estimate = -288.39397085 Ry estimated scf accuracy < 0.00000835 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.0 total cpu time spent up to now is 300.8 secs total energy = -288.39398762 Ry Harris-Foulkes estimate = -288.39398190 Ry estimated scf accuracy < 0.00000195 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-09, avg # of iterations = 2.0 total cpu time spent up to now is 329.7 secs total energy = -288.39399108 Ry Harris-Foulkes estimate = -288.39398792 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.38E-10, avg # of iterations = 2.0 total cpu time spent up to now is 354.6 secs total energy = -288.39399266 Ry Harris-Foulkes estimate = -288.39399110 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.09E-11, avg # of iterations = 2.0 total cpu time spent up to now is 386.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8271 PWs) bands (ev): -17.0530 -17.0530 -16.1826 -16.1826 -16.1824 -16.1824 -12.9658 -12.9658 -12.9657 -12.9657 -12.8708 -12.8708 -12.8251 -12.8251 -11.3644 -11.3644 -11.3640 -11.3640 -6.3181 -6.3181 -6.3132 -6.3132 -6.0753 -6.0753 -5.4844 -5.4844 -3.9779 -3.9779 -3.9676 -3.9676 -3.2838 -3.2838 -3.0893 -3.0893 -2.4564 -2.4564 -2.4529 -2.4529 -2.0030 -2.0030 -1.9697 -1.9697 -0.4815 -0.4815 -0.4607 -0.4607 -0.3922 -0.3922 -0.3177 -0.3177 -0.3070 -0.3070 -0.1614 -0.1614 0.4926 0.4926 0.5818 0.5818 0.5918 0.5918 0.8691 0.8691 1.5496 1.5496 1.5499 1.5499 4.0160 4.0160 6.0460 6.0460 6.0556 6.0556 6.7619 6.7619 6.7620 6.7620 7.3552 7.3552 8.6337 8.6337 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 0.0000 0.0000 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 0.2503 ( 8285 PWs) bands (ev): -17.0359 -17.0359 -16.2126 -16.2125 -16.1782 -16.1782 -13.0165 -13.0165 -12.9621 -12.9621 -12.8567 -12.8567 -12.7503 -12.7503 -11.4103 -11.4102 -11.3673 -11.3672 -6.3520 -6.3505 -6.3221 -6.3206 -5.9498 -5.9496 -5.4901 -5.4900 -4.1193 -4.1182 -3.9760 -3.9754 -3.3373 -3.3346 -3.0344 -3.0319 -2.4976 -2.4949 -2.2308 -2.2274 -2.0622 -2.0566 -1.9108 -1.9052 -0.6012 -0.5802 -0.5075 -0.4941 -0.4674 -0.4591 -0.2650 -0.2342 -0.1339 -0.1170 -0.0800 -0.0703 0.3399 0.3468 0.4902 0.5069 0.5504 0.5700 0.9941 0.9961 1.3838 1.3852 1.5125 1.5135 4.2371 4.2377 5.8066 5.8072 6.0832 6.0837 6.6290 6.6294 6.8064 6.8067 7.7462 7.7474 8.8443 8.8452 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 0.0000 0.0000 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 0.0000-0.5005 ( 8278 PWs) bands (ev): -17.0177 -17.0177 -16.2402 -16.2402 -16.1773 -16.1773 -13.0448 -13.0448 -12.9622 -12.9622 -12.8434 -12.8434 -12.6916 -12.6916 -11.4576 -11.4576 -11.3705 -11.3705 -6.3815 -6.3815 -6.3286 -6.3286 -5.8071 -5.8071 -5.4975 -5.4975 -4.2836 -4.2836 -3.9757 -3.9757 -3.4101 -3.4101 -2.8674 -2.8674 -2.5420 -2.5420 -2.2194 -2.2194 -2.0056 -2.0056 -1.8131 -1.8131 -0.6247 -0.6247 -0.5465 -0.5465 -0.5094 -0.5094 -0.1849 -0.1849 -0.0518 -0.0518 0.0306 0.0306 0.1670 0.1670 0.4791 0.4791 0.5628 0.5628 1.0659 1.0659 1.2060 1.2060 1.4625 1.4625 4.5328 4.5328 5.4952 5.4952 6.1245 6.1245 6.5383 6.5383 6.8278 6.8278 8.3473 8.3473 8.8475 8.8475 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 0.0000 0.0000 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 0.2501 0.0081 ( 8285 PWs) bands (ev): -17.0359 -17.0359 -16.2126 -16.2125 -16.1782 -16.1782 -13.0165 -13.0165 -12.9621 -12.9621 -12.8567 -12.8567 -12.7503 -12.7503 -11.4103 -11.4102 -11.3673 -11.3672 -6.3520 -6.3505 -6.3221 -6.3206 -5.9498 -5.9496 -5.4901 -5.4900 -4.1193 -4.1182 -3.9760 -3.9754 -3.3373 -3.3346 -3.0344 -3.0319 -2.4976 -2.4949 -2.2308 -2.2274 -2.0622 -2.0566 -1.9108 -1.9052 -0.6012 -0.5802 -0.5075 -0.4941 -0.4674 -0.4591 -0.2650 -0.2342 -0.1339 -0.1170 -0.0800 -0.0703 0.3399 0.3468 0.4902 0.5069 0.5504 0.5700 0.9941 0.9961 1.3838 1.3852 1.5125 1.5135 4.2371 4.2377 5.8066 5.8072 6.0832 6.0837 6.6290 6.6294 6.8064 6.8067 7.7462 7.7474 8.8443 8.8452 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 0.0000 0.0000 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 0.2501 0.2584 ( 8272 PWs) bands (ev): -17.0230 -17.0230 -16.2207 -16.2206 -16.1864 -16.1862 -13.0303 -13.0302 -12.9564 -12.9563 -12.8648 -12.8647 -12.7410 -12.7410 -11.4109 -11.4108 -11.3543 -11.3542 -6.3640 -6.3617 -6.3189 -6.3166 -5.9425 -5.9423 -5.4833 -5.4832 -4.1078 -4.1062 -3.9838 -3.9829 -3.4483 -3.4449 -3.0590 -3.0562 -2.4264 -2.4232 -2.1686 -2.1620 -2.0583 -2.0425 -1.9146 -1.9085 -0.5971 -0.5800 -0.5140 -0.4954 -0.4224 -0.3828 -0.2825 -0.2551 -0.0510 -0.0312 -0.0170 0.0104 0.3230 0.3265 0.4405 0.4554 0.5152 0.5294 0.9910 0.9929 1.3445 1.3473 1.4322 1.4341 4.2211 4.2218 5.8182 5.8188 6.0635 6.0645 6.6275 6.6281 6.8247 6.8256 8.1014 8.1030 8.9129 8.9139 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 0.0000 0.0000 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 0.2501-0.4924 ( 8261 PWs) bands (ev): -17.0050 -17.0049 -16.2399 -16.2399 -16.1934 -16.1934 -13.0524 -13.0524 -12.9630 -12.9630 -12.8508 -12.8508 -12.6832 -12.6832 -11.4520 -11.4517 -11.3639 -11.3635 -6.3819 -6.3770 -6.3425 -6.3373 -5.8028 -5.8004 -5.4870 -5.4852 -4.2601 -4.2554 -4.0066 -4.0044 -3.5461 -3.5445 -2.8787 -2.8751 -2.4433 -2.4371 -2.2176 -2.1987 -1.9165 -1.9124 -1.8258 -1.8109 -0.6674 -0.6526 -0.5067 -0.4985 -0.4238 -0.4039 -0.2304 -0.2236 -0.1163 -0.1035 0.0387 0.0527 0.2758 0.2831 0.4355 0.4427 0.5109 0.5145 1.0531 1.0609 1.2079 1.2151 1.3575 1.3583 4.5087 4.5145 5.4956 5.4987 6.1123 6.1198 6.5542 6.5549 6.8253 6.8263 8.5352 8.5369 8.8506 8.8519 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 0.0000 0.0000 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 0.2501-0.2421 ( 8268 PWs) bands (ev): -17.0187 -17.0187 -16.2244 -16.2243 -16.1920 -16.1919 -13.0460 -13.0459 -12.9614 -12.9613 -12.8452 -12.8452 -12.6897 -12.6897 -11.4558 -11.4555 -11.3729 -11.3726 -6.3771 -6.3734 -6.3386 -6.3347 -5.8116 -5.8090 -5.4933 -5.4915 -4.2571 -4.2520 -4.0073 -4.0048 -3.4688 -3.4665 -2.8691 -2.8641 -2.4110 -2.4039 -2.2142 -2.1936 -2.0703 -2.0639 -1.8240 -1.8076 -0.6862 -0.6662 -0.4908 -0.4862 -0.3925 -0.3783 -0.3252 -0.3096 -0.1584 -0.1381 -0.0507 -0.0450 0.2972 0.3058 0.4500 0.4639 0.5791 0.5905 1.0639 1.0686 1.2853 1.2891 1.4024 1.4066 4.5326 4.5383 5.4825 5.4859 6.1156 6.1231 6.5678 6.5689 6.7910 6.7915 7.9810 7.9830 8.9670 8.9685 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 0.0000 0.0000 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 = 0.0000-0.5002-0.0163 ( 8278 PWs) bands (ev): -17.0177 -17.0177 -16.2402 -16.2402 -16.1773 -16.1773 -13.0448 -13.0448 -12.9622 -12.9622 -12.8434 -12.8434 -12.6916 -12.6916 -11.4576 -11.4576 -11.3705 -11.3705 -6.3815 -6.3815 -6.3286 -6.3286 -5.8071 -5.8071 -5.4975 -5.4975 -4.2836 -4.2836 -3.9757 -3.9757 -3.4101 -3.4101 -2.8674 -2.8674 -2.5420 -2.5420 -2.2194 -2.2194 -2.0056 -2.0056 -1.8131 -1.8131 -0.6247 -0.6247 -0.5465 -0.5465 -0.5094 -0.5094 -0.1849 -0.1849 -0.0518 -0.0518 0.0306 0.0306 0.1670 0.1670 0.4791 0.4791 0.5628 0.5628 1.0659 1.0659 1.2060 1.2060 1.4625 1.4625 4.5328 4.5328 5.4952 5.4952 6.1245 6.1245 6.5383 6.5383 6.8278 6.8278 8.3473 8.3473 8.8475 8.8475 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 0.0000 0.0000 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 = 0.0000-0.5002 0.2340 ( 8261 PWs) bands (ev): -17.0050 -17.0049 -16.2399 -16.2398 -16.1935 -16.1934 -13.0525 -13.0524 -12.9616 -12.9615 -12.8533 -12.8533 -12.6820 -12.6820 -11.4520 -11.4518 -11.3639 -11.3636 -6.3885 -6.3869 -6.3310 -6.3292 -5.8055 -5.8028 -5.4858 -5.4839 -4.2619 -4.2569 -4.0047 -4.0021 -3.5462 -3.5446 -2.8819 -2.8783 -2.4371 -2.4330 -2.2145 -2.1963 -1.9289 -1.9261 -1.8209 -1.8062 -0.6659 -0.6474 -0.5204 -0.5054 -0.3794 -0.3679 -0.2579 -0.2481 -0.1079 -0.1033 0.0359 0.0443 0.2876 0.3003 0.4034 0.4255 0.5016 0.5192 1.0592 1.0623 1.2222 1.2268 1.3476 1.3533 4.5085 4.5138 5.5012 5.5048 6.1043 6.1112 6.5701 6.5710 6.8115 6.8121 8.5353 8.5393 8.8423 8.8436 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 0.0000 0.0000 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 = 0.0000-0.5002-0.5168 ( 8240 PWs) bands (ev): -16.9916 -16.9916 -16.2419 -16.2419 -16.2077 -16.2077 -13.0614 -13.0614 -12.9641 -12.9641 -12.8558 -12.8558 -12.6742 -12.6742 -11.4595 -11.4595 -11.3446 -11.3446 -6.4019 -6.4019 -6.3264 -6.3264 -5.7867 -5.7867 -5.4835 -5.4835 -4.2712 -4.2712 -3.9902 -3.9902 -3.6388 -3.6388 -2.9044 -2.9044 -2.4388 -2.4388 -2.1798 -2.1798 -1.8283 -1.8283 -1.7453 -1.7453 -0.6796 -0.6796 -0.5310 -0.5310 -0.2900 -0.2900 -0.2118 -0.2118 -0.0904 -0.0904 0.0761 0.0761 0.2020 0.2020 0.4300 0.4300 0.4748 0.4748 1.0475 1.0475 1.1878 1.1878 1.2850 1.2850 4.4816 4.4816 5.5354 5.5354 6.0857 6.0857 6.5683 6.5683 6.8352 6.8352 8.6909 8.6909 9.0326 9.0326 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 0.0000 0.0000 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 0.0079 0.0081 ( 8285 PWs) bands (ev): -17.0359 -17.0359 -16.2126 -16.2125 -16.1782 -16.1782 -13.0165 -13.0165 -12.9621 -12.9621 -12.8567 -12.8567 -12.7503 -12.7503 -11.4103 -11.4102 -11.3673 -11.3672 -6.3520 -6.3505 -6.3221 -6.3206 -5.9498 -5.9496 -5.4901 -5.4900 -4.1193 -4.1182 -3.9760 -3.9754 -3.3373 -3.3346 -3.0344 -3.0319 -2.4976 -2.4949 -2.2308 -2.2274 -2.0622 -2.0566 -1.9108 -1.9052 -0.6012 -0.5802 -0.5075 -0.4941 -0.4674 -0.4591 -0.2650 -0.2342 -0.1339 -0.1170 -0.0800 -0.0703 0.3399 0.3468 0.4902 0.5069 0.5504 0.5700 0.9941 0.9961 1.3838 1.3852 1.5125 1.5135 4.2371 4.2377 5.8066 5.8072 6.0832 6.0837 6.6290 6.6294 6.8064 6.8067 7.7462 7.7474 8.8443 8.8452 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 0.0000 0.0000 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 0.0079 0.2584 ( 8272 PWs) bands (ev): -17.0230 -17.0230 -16.2207 -16.2206 -16.1864 -16.1862 -13.0303 -13.0302 -12.9564 -12.9563 -12.8648 -12.8647 -12.7410 -12.7410 -11.4109 -11.4108 -11.3543 -11.3542 -6.3640 -6.3617 -6.3189 -6.3166 -5.9425 -5.9423 -5.4833 -5.4832 -4.1078 -4.1062 -3.9838 -3.9829 -3.4483 -3.4449 -3.0590 -3.0562 -2.4264 -2.4232 -2.1686 -2.1620 -2.0583 -2.0425 -1.9146 -1.9085 -0.5971 -0.5800 -0.5140 -0.4954 -0.4224 -0.3828 -0.2825 -0.2551 -0.0510 -0.0312 -0.0170 0.0104 0.3230 0.3265 0.4405 0.4554 0.5152 0.5294 0.9910 0.9929 1.3445 1.3473 1.4322 1.4341 4.2211 4.2218 5.8182 5.8188 6.0635 6.0645 6.6275 6.6281 6.8247 6.8256 8.1014 8.1030 8.9129 8.9139 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 0.0000 0.0000 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 0.0079-0.4924 ( 8261 PWs) bands (ev): -17.0050 -17.0049 -16.2399 -16.2398 -16.1935 -16.1934 -13.0525 -13.0524 -12.9616 -12.9615 -12.8533 -12.8533 -12.6820 -12.6820 -11.4520 -11.4518 -11.3639 -11.3636 -6.3885 -6.3869 -6.3310 -6.3292 -5.8055 -5.8028 -5.4858 -5.4839 -4.2619 -4.2569 -4.0047 -4.0021 -3.5462 -3.5446 -2.8819 -2.8783 -2.4371 -2.4330 -2.2145 -2.1963 -1.9289 -1.9261 -1.8209 -1.8062 -0.6659 -0.6474 -0.5204 -0.5054 -0.3794 -0.3679 -0.2579 -0.2481 -0.1079 -0.1033 0.0359 0.0443 0.2876 0.3003 0.4034 0.4255 0.5016 0.5192 1.0592 1.0623 1.2222 1.2268 1.3476 1.3533 4.5085 4.5138 5.5012 5.5048 6.1043 6.1112 6.5701 6.5710 6.8115 6.8121 8.5353 8.5393 8.8423 8.8436 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 0.0000 0.0000 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 0.0079-0.2421 ( 8268 PWs) bands (ev): -17.0187 -17.0187 -16.2244 -16.2243 -16.1920 -16.1919 -13.0460 -13.0459 -12.9614 -12.9613 -12.8452 -12.8452 -12.6897 -12.6897 -11.4558 -11.4555 -11.3729 -11.3726 -6.3771 -6.3734 -6.3386 -6.3347 -5.8116 -5.8090 -5.4933 -5.4915 -4.2571 -4.2520 -4.0073 -4.0048 -3.4688 -3.4665 -2.8691 -2.8641 -2.4110 -2.4039 -2.2142 -2.1936 -2.0703 -2.0639 -1.8240 -1.8076 -0.6862 -0.6662 -0.4908 -0.4862 -0.3925 -0.3783 -0.3252 -0.3096 -0.1584 -0.1381 -0.0507 -0.0450 0.2972 0.3058 0.4500 0.4639 0.5791 0.5905 1.0639 1.0686 1.2853 1.2891 1.4024 1.4066 4.5326 4.5383 5.4825 5.4859 6.1156 6.1231 6.5678 6.5689 6.7910 6.7915 7.9810 7.9830 8.9670 8.9685 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 0.0000 0.0000 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 0.2580 0.0163 ( 8272 PWs) bands (ev): -17.0230 -17.0230 -16.2207 -16.2206 -16.1864 -16.1862 -13.0303 -13.0302 -12.9564 -12.9563 -12.8648 -12.8647 -12.7410 -12.7410 -11.4109 -11.4108 -11.3543 -11.3542 -6.3640 -6.3617 -6.3189 -6.3166 -5.9425 -5.9423 -5.4833 -5.4832 -4.1078 -4.1062 -3.9838 -3.9829 -3.4483 -3.4449 -3.0590 -3.0562 -2.4264 -2.4232 -2.1686 -2.1620 -2.0583 -2.0425 -1.9146 -1.9085 -0.5971 -0.5800 -0.5140 -0.4954 -0.4224 -0.3828 -0.2825 -0.2551 -0.0510 -0.0312 -0.0170 0.0104 0.3230 0.3265 0.4405 0.4554 0.5152 0.5294 0.9910 0.9929 1.3445 1.3473 1.4322 1.4341 4.2211 4.2218 5.8182 5.8188 6.0635 6.0645 6.6275 6.6281 6.8247 6.8256 8.1014 8.1030 8.9129 8.9139 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 0.0000 0.0000 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 0.2580 0.2665 ( 8222 PWs) bands (ev): -17.0144 -17.0144 -16.2284 -16.2283 -16.1850 -16.1849 -13.0170 -13.0169 -12.9411 -12.9410 -12.9005 -12.9005 -12.7898 -12.7898 -11.3537 -11.3532 -11.3380 -11.3375 -6.3398 -6.3350 -6.3120 -6.3070 -6.0603 -6.0601 -5.4638 -5.4638 -3.9832 -3.9726 -3.9671 -3.9570 -3.5462 -3.5462 -3.2158 -3.2156 -2.3684 -2.3653 -2.1268 -2.1083 -2.0245 -1.9876 -1.9819 -1.9771 -0.5815 -0.5583 -0.4487 -0.4068 -0.3516 -0.3331 -0.2450 -0.2375 -0.0230 -0.0189 0.0591 0.0608 0.2901 0.2917 0.5200 0.5305 0.5321 0.5473 0.8815 0.8825 1.3136 1.3157 1.4156 1.4161 3.9784 3.9788 6.0187 6.0290 6.0307 6.0402 6.6370 6.6375 6.8842 6.8844 8.1908 8.1924 8.8975 8.8985 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 0.0000 0.0000 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 0.2580-0.4842 ( 8258 PWs) bands (ev): -16.9967 -16.9966 -16.2407 -16.2406 -16.1985 -16.1984 -13.0329 -13.0328 -12.9703 -12.9702 -12.8819 -12.8819 -12.7227 -12.7227 -11.3914 -11.3913 -11.3486 -11.3485 -6.3627 -6.3600 -6.3278 -6.3251 -5.9314 -5.9311 -5.4685 -5.4683 -4.1207 -4.1188 -3.9759 -3.9750 -3.6746 -3.6723 -3.0892 -3.0880 -2.3014 -2.2968 -2.1214 -2.1074 -1.9099 -1.8967 -1.8616 -1.8578 -0.6461 -0.6270 -0.4769 -0.4529 -0.3640 -0.3310 -0.1957 -0.1838 -0.0502 -0.0337 0.0484 0.0568 0.2901 0.2987 0.4209 0.4254 0.4966 0.5037 0.9904 0.9930 1.2119 1.2165 1.3143 1.3175 4.1901 4.1909 5.8008 5.8020 6.0639 6.0649 6.5963 6.5976 6.8497 6.8503 8.4156 8.4181 8.9355 8.9373 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 0.0000 0.0000 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 0.2580-0.2340 ( 8263 PWs) bands (ev): -17.0058 -17.0057 -16.2268 -16.2266 -16.2056 -16.2055 -13.0514 -13.0513 -12.9676 -12.9675 -12.8491 -12.8491 -12.6810 -12.6810 -11.4578 -11.4577 -11.3586 -11.3585 -6.3907 -6.3897 -6.3291 -6.3280 -5.7974 -5.7970 -5.4903 -5.4901 -4.2640 -4.2618 -3.9864 -3.9857 -3.6139 -3.6099 -2.8980 -2.8945 -2.2461 -2.2387 -2.1900 -2.1788 -2.0457 -2.0381 -1.8147 -1.8117 -0.6470 -0.6350 -0.5007 -0.4776 -0.4460 -0.4112 -0.2829 -0.2751 -0.0920 -0.0862 -0.0127 0.0105 0.2345 0.2520 0.4596 0.4790 0.5522 0.5657 1.0589 1.0666 1.2225 1.2262 1.3287 1.3331 4.5092 4.5101 5.5043 5.5046 6.0999 6.1012 6.5958 6.5970 6.7853 6.7855 8.2468 8.2497 8.9659 8.9669 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 0.0000 0.0000 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 = 0.2500-0.4924-0.0081 ( 8261 PWs) bands (ev): -17.0050 -17.0049 -16.2399 -16.2399 -16.1934 -16.1934 -13.0524 -13.0524 -12.9630 -12.9630 -12.8508 -12.8508 -12.6832 -12.6832 -11.4520 -11.4517 -11.3639 -11.3635 -6.3819 -6.3770 -6.3425 -6.3373 -5.8028 -5.8004 -5.4870 -5.4852 -4.2601 -4.2554 -4.0067 -4.0044 -3.5461 -3.5445 -2.8787 -2.8751 -2.4433 -2.4371 -2.2176 -2.1987 -1.9165 -1.9124 -1.8258 -1.8109 -0.6674 -0.6526 -0.5067 -0.4985 -0.4238 -0.4039 -0.2304 -0.2236 -0.1163 -0.1035 0.0387 0.0527 0.2758 0.2831 0.4355 0.4427 0.5109 0.5145 1.0531 1.0609 1.2079 1.2151 1.3575 1.3583 4.5087 4.5145 5.4956 5.4987 6.1123 6.1198 6.5542 6.5549 6.8253 6.8263 8.5352 8.5369 8.8506 8.8519 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 0.0000 0.0000 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 = 0.2500-0.4924 0.2421 ( 8258 PWs) bands (ev): -16.9967 -16.9966 -16.2407 -16.2406 -16.1985 -16.1984 -13.0329 -13.0328 -12.9703 -12.9702 -12.8819 -12.8819 -12.7227 -12.7227 -11.3914 -11.3913 -11.3486 -11.3485 -6.3627 -6.3600 -6.3278 -6.3251 -5.9314 -5.9311 -5.4685 -5.4683 -4.1207 -4.1188 -3.9759 -3.9750 -3.6746 -3.6723 -3.0892 -3.0880 -2.3014 -2.2968 -2.1214 -2.1074 -1.9099 -1.8967 -1.8616 -1.8578 -0.6461 -0.6270 -0.4769 -0.4529 -0.3640 -0.3310 -0.1957 -0.1838 -0.0502 -0.0337 0.0484 0.0568 0.2901 0.2987 0.4209 0.4254 0.4966 0.5037 0.9904 0.9930 1.2119 1.2165 1.3143 1.3175 4.1901 4.1909 5.8008 5.8020 6.0639 6.0649 6.5963 6.5976 6.8497 6.8503 8.4156 8.4181 8.9355 8.9374 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 0.0000 0.0000 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 = 0.2500-0.4924-0.5087 ( 8244 PWs) bands (ev): -16.9836 -16.9836 -16.2387 -16.2386 -16.2164 -16.2163 -13.0351 -13.0350 -12.9780 -12.9779 -12.8895 -12.8895 -12.7125 -12.7125 -11.3920 -11.3920 -11.3357 -11.3357 -6.3680 -6.3670 -6.3276 -6.3266 -5.9207 -5.9205 -5.4607 -5.4605 -4.1162 -4.1142 -3.9822 -3.9815 -3.8010 -3.7975 -3.1074 -3.1068 -2.2426 -2.2354 -2.0274 -2.0094 -1.9476 -1.9308 -1.7295 -1.7257 -0.6045 -0.5826 -0.4908 -0.4639 -0.2868 -0.2778 -0.2235 -0.1999 -0.0906 -0.0717 0.0259 0.0495 0.2866 0.2911 0.4076 0.4171 0.4849 0.4897 0.9857 0.9894 1.1684 1.1720 1.2384 1.2400 4.1730 4.1733 5.8101 5.8114 6.0448 6.0451 6.6520 6.6528 6.8208 6.8216 8.4377 8.4400 9.1493 9.1528 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 0.0000 0.0000 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 = 0.2500-0.4924-0.2584 ( 8266 PWs) bands (ev): -16.9923 -16.9922 -16.2355 -16.2354 -16.2133 -16.2132 -13.0533 -13.0532 -12.9725 -12.9725 -12.8581 -12.8581 -12.6732 -12.6732 -11.4469 -11.4466 -11.3565 -11.3562 -6.3884 -6.3855 -6.3388 -6.3357 -5.7951 -5.7925 -5.4787 -5.4769 -4.2533 -4.2477 -4.0085 -4.0061 -3.7156 -3.7118 -2.9030 -2.8996 -2.2893 -2.2722 -2.0986 -2.0841 -1.9474 -1.9387 -1.8016 -1.7879 -0.5762 -0.5581 -0.5391 -0.5319 -0.4002 -0.3928 -0.2325 -0.2292 -0.1675 -0.1617 0.0319 0.0508 0.3226 0.3408 0.3952 0.4091 0.5061 0.5133 1.0526 1.0615 1.1715 1.1769 1.2526 1.2611 4.4873 4.4928 5.5003 5.5036 6.0970 6.1040 6.6339 6.6350 6.7700 6.7712 8.6123 8.6153 8.9469 8.9502 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 0.0000 0.0000 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 = 0.2500-0.2422 0.0000 ( 8268 PWs) bands (ev): -17.0187 -17.0187 -16.2244 -16.2243 -16.1920 -16.1919 -13.0460 -13.0459 -12.9614 -12.9613 -12.8452 -12.8452 -12.6897 -12.6897 -11.4558 -11.4555 -11.3729 -11.3726 -6.3771 -6.3734 -6.3386 -6.3347 -5.8116 -5.8090 -5.4933 -5.4915 -4.2571 -4.2520 -4.0073 -4.0048 -3.4688 -3.4665 -2.8691 -2.8641 -2.4110 -2.4039 -2.2142 -2.1936 -2.0703 -2.0639 -1.8240 -1.8076 -0.6862 -0.6662 -0.4908 -0.4862 -0.3925 -0.3783 -0.3252 -0.3096 -0.1584 -0.1381 -0.0507 -0.0450 0.2972 0.3058 0.4500 0.4639 0.5791 0.5905 1.0639 1.0686 1.2853 1.2891 1.4024 1.4066 4.5326 4.5383 5.4825 5.4859 6.1156 6.1231 6.5678 6.5689 6.7910 6.7915 7.9810 7.9830 8.9670 8.9685 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 0.0000 0.0000 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 = 0.2500-0.2422 0.2503 ( 8263 PWs) bands (ev): -17.0058 -17.0057 -16.2268 -16.2266 -16.2056 -16.2055 -13.0514 -13.0513 -12.9676 -12.9675 -12.8491 -12.8491 -12.6810 -12.6810 -11.4578 -11.4577 -11.3586 -11.3585 -6.3907 -6.3897 -6.3291 -6.3280 -5.7974 -5.7970 -5.4903 -5.4901 -4.2640 -4.2618 -3.9864 -3.9857 -3.6139 -3.6099 -2.8980 -2.8945 -2.2461 -2.2387 -2.1900 -2.1788 -2.0457 -2.0381 -1.8147 -1.8117 -0.6470 -0.6350 -0.5007 -0.4776 -0.4460 -0.4112 -0.2829 -0.2751 -0.0920 -0.0862 -0.0127 0.0105 0.2345 0.2520 0.4596 0.4790 0.5522 0.5657 1.0589 1.0666 1.2225 1.2262 1.3287 1.3331 4.5092 4.5101 5.5043 5.5046 6.0999 6.1012 6.5958 6.5970 6.7853 6.7855 8.2468 8.2497 8.9659 8.9669 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 0.0000 0.0000 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 = 0.2500-0.2422-0.5005 ( 8266 PWs) bands (ev): -16.9923 -16.9922 -16.2355 -16.2354 -16.2133 -16.2132 -13.0533 -13.0532 -12.9725 -12.9725 -12.8581 -12.8581 -12.6732 -12.6732 -11.4469 -11.4466 -11.3565 -11.3562 -6.3884 -6.3855 -6.3388 -6.3357 -5.7951 -5.7925 -5.4787 -5.4769 -4.2533 -4.2477 -4.0085 -4.0061 -3.7156 -3.7118 -2.9030 -2.8996 -2.2893 -2.2722 -2.0986 -2.0841 -1.9474 -1.9387 -1.8016 -1.7879 -0.5762 -0.5581 -0.5391 -0.5319 -0.4002 -0.3928 -0.2325 -0.2292 -0.1675 -0.1617 0.0319 0.0508 0.3226 0.3408 0.3952 0.4091 0.5061 0.5133 1.0526 1.0615 1.1715 1.1769 1.2526 1.2611 4.4873 4.4928 5.5003 5.5036 6.0970 6.1040 6.6339 6.6350 6.7700 6.7712 8.6123 8.6153 8.9469 8.9502 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 0.0000 0.0000 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 = 0.2500-0.2422-0.2503 ( 8263 PWs) bands (ev): -17.0058 -17.0057 -16.2268 -16.2266 -16.2056 -16.2055 -13.0514 -13.0513 -12.9676 -12.9675 -12.8491 -12.8491 -12.6810 -12.6810 -11.4578 -11.4577 -11.3586 -11.3585 -6.3907 -6.3897 -6.3291 -6.3280 -5.7974 -5.7970 -5.4903 -5.4901 -4.2640 -4.2618 -3.9864 -3.9857 -3.6139 -3.6099 -2.8980 -2.8945 -2.2461 -2.2387 -2.1900 -2.1788 -2.0457 -2.0381 -1.8147 -1.8117 -0.6470 -0.6350 -0.5007 -0.4776 -0.4460 -0.4112 -0.2829 -0.2751 -0.0920 -0.0862 -0.0127 0.0105 0.2345 0.2520 0.4596 0.4790 0.5522 0.5657 1.0589 1.0666 1.2225 1.2262 1.3287 1.3331 4.5092 4.5101 5.5043 5.5046 6.0999 6.1012 6.5958 6.5970 6.7853 6.7855 8.2468 8.2497 8.9659 8.9669 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 0.0000 0.0000 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 =-0.5000-0.0158-0.0163 ( 8278 PWs) bands (ev): -17.0177 -17.0177 -16.2402 -16.2402 -16.1773 -16.1773 -13.0448 -13.0448 -12.9622 -12.9622 -12.8434 -12.8434 -12.6916 -12.6916 -11.4576 -11.4576 -11.3705 -11.3705 -6.3815 -6.3815 -6.3286 -6.3286 -5.8071 -5.8071 -5.4975 -5.4975 -4.2836 -4.2836 -3.9757 -3.9757 -3.4101 -3.4101 -2.8674 -2.8674 -2.5420 -2.5420 -2.2194 -2.2194 -2.0056 -2.0056 -1.8131 -1.8131 -0.6247 -0.6247 -0.5465 -0.5465 -0.5094 -0.5094 -0.1849 -0.1849 -0.0518 -0.0518 0.0306 0.0306 0.1670 0.1670 0.4791 0.4791 0.5628 0.5628 1.0659 1.0659 1.2060 1.2060 1.4625 1.4625 4.5328 4.5328 5.4952 5.4952 6.1245 6.1245 6.5383 6.5383 6.8278 6.8278 8.3473 8.3473 8.8475 8.8475 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 0.0000 0.0000 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 =-0.5000-0.0158 0.2340 ( 8261 PWs) bands (ev): -17.0050 -17.0049 -16.2399 -16.2399 -16.1934 -16.1934 -13.0524 -13.0524 -12.9630 -12.9630 -12.8508 -12.8508 -12.6832 -12.6832 -11.4520 -11.4517 -11.3639 -11.3635 -6.3819 -6.3770 -6.3425 -6.3373 -5.8028 -5.8004 -5.4870 -5.4852 -4.2601 -4.2554 -4.0067 -4.0044 -3.5461 -3.5445 -2.8787 -2.8751 -2.4433 -2.4371 -2.2176 -2.1987 -1.9165 -1.9124 -1.8258 -1.8109 -0.6674 -0.6526 -0.5067 -0.4985 -0.4238 -0.4039 -0.2304 -0.2236 -0.1163 -0.1035 0.0387 0.0527 0.2758 0.2831 0.4355 0.4427 0.5109 0.5145 1.0531 1.0609 1.2079 1.2151 1.3575 1.3583 4.5087 4.5145 5.4956 5.4987 6.1123 6.1198 6.5542 6.5549 6.8253 6.8263 8.5352 8.5369 8.8506 8.8519 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 0.0000 0.0000 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 =-0.5000-0.0158-0.5168 ( 8240 PWs) bands (ev): -16.9916 -16.9916 -16.2419 -16.2419 -16.2077 -16.2077 -13.0614 -13.0614 -12.9641 -12.9641 -12.8558 -12.8558 -12.6742 -12.6742 -11.4595 -11.4595 -11.3446 -11.3446 -6.4019 -6.4019 -6.3264 -6.3264 -5.7867 -5.7867 -5.4835 -5.4835 -4.2712 -4.2712 -3.9902 -3.9902 -3.6388 -3.6388 -2.9044 -2.9044 -2.4388 -2.4388 -2.1798 -2.1798 -1.8283 -1.8283 -1.7453 -1.7453 -0.6796 -0.6796 -0.5310 -0.5310 -0.2900 -0.2900 -0.2118 -0.2118 -0.0904 -0.0904 0.0761 0.0761 0.2020 0.2020 0.4300 0.4300 0.4748 0.4748 1.0475 1.0475 1.1878 1.1878 1.2850 1.2850 4.4816 4.4816 5.5354 5.5354 6.0857 6.0857 6.5683 6.5683 6.8352 6.8352 8.6908 8.6909 9.0326 9.0326 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 0.0000 0.0000 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 0.2344-0.0081 ( 8261 PWs) bands (ev): -17.0050 -17.0049 -16.2399 -16.2398 -16.1935 -16.1934 -13.0525 -13.0524 -12.9616 -12.9615 -12.8533 -12.8533 -12.6820 -12.6820 -11.4520 -11.4518 -11.3639 -11.3636 -6.3885 -6.3869 -6.3310 -6.3292 -5.8055 -5.8028 -5.4858 -5.4839 -4.2619 -4.2569 -4.0047 -4.0021 -3.5462 -3.5446 -2.8819 -2.8783 -2.4371 -2.4330 -2.2145 -2.1963 -1.9289 -1.9261 -1.8209 -1.8062 -0.6659 -0.6474 -0.5204 -0.5054 -0.3794 -0.3679 -0.2579 -0.2481 -0.1079 -0.1033 0.0359 0.0443 0.2876 0.3003 0.4034 0.4255 0.5016 0.5192 1.0592 1.0623 1.2222 1.2268 1.3476 1.3533 4.5085 4.5138 5.5012 5.5048 6.1043 6.1112 6.5701 6.5710 6.8115 6.8121 8.5353 8.5393 8.8423 8.8436 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 0.0000 0.0000 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 0.2344 0.2421 ( 8258 PWs) bands (ev): -16.9967 -16.9966 -16.2407 -16.2406 -16.1985 -16.1984 -13.0329 -13.0328 -12.9704 -12.9702 -12.8819 -12.8819 -12.7227 -12.7227 -11.3914 -11.3913 -11.3486 -11.3485 -6.3627 -6.3600 -6.3278 -6.3251 -5.9314 -5.9311 -5.4685 -5.4683 -4.1207 -4.1188 -3.9759 -3.9750 -3.6746 -3.6723 -3.0892 -3.0880 -2.3014 -2.2968 -2.1214 -2.1074 -1.9099 -1.8967 -1.8616 -1.8578 -0.6461 -0.6270 -0.4769 -0.4529 -0.3640 -0.3310 -0.1957 -0.1838 -0.0502 -0.0337 0.0484 0.0568 0.2901 0.2987 0.4209 0.4254 0.4966 0.5037 0.9904 0.9930 1.2119 1.2165 1.3143 1.3175 4.1901 4.1909 5.8008 5.8020 6.0639 6.0649 6.5963 6.5976 6.8497 6.8503 8.4156 8.4181 8.9355 8.9374 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 0.0000 0.0000 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 0.2344-0.5087 ( 8244 PWs) bands (ev): -16.9836 -16.9836 -16.2387 -16.2386 -16.2164 -16.2163 -13.0351 -13.0350 -12.9780 -12.9779 -12.8895 -12.8895 -12.7125 -12.7125 -11.3920 -11.3920 -11.3357 -11.3357 -6.3680 -6.3670 -6.3276 -6.3266 -5.9207 -5.9205 -5.4607 -5.4605 -4.1162 -4.1142 -3.9822 -3.9815 -3.8010 -3.7975 -3.1074 -3.1068 -2.2426 -2.2354 -2.0274 -2.0094 -1.9476 -1.9308 -1.7295 -1.7257 -0.6045 -0.5826 -0.4908 -0.4639 -0.2868 -0.2778 -0.2235 -0.1999 -0.0906 -0.0717 0.0259 0.0495 0.2866 0.2911 0.4076 0.4171 0.4849 0.4897 0.9857 0.9894 1.1684 1.1720 1.2384 1.2400 4.1730 4.1733 5.8101 5.8114 6.0447 6.0451 6.6520 6.6528 6.8208 6.8216 8.4377 8.4400 9.1493 9.1528 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 0.0000 0.0000 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 0.2344-0.2584 ( 8266 PWs) bands (ev): -16.9923 -16.9922 -16.2355 -16.2354 -16.2133 -16.2132 -13.0533 -13.0532 -12.9725 -12.9725 -12.8581 -12.8581 -12.6732 -12.6732 -11.4469 -11.4466 -11.3565 -11.3562 -6.3884 -6.3855 -6.3388 -6.3357 -5.7951 -5.7925 -5.4787 -5.4769 -4.2533 -4.2477 -4.0085 -4.0061 -3.7156 -3.7118 -2.9030 -2.8996 -2.2893 -2.2722 -2.0986 -2.0841 -1.9474 -1.9387 -1.8016 -1.7879 -0.5762 -0.5581 -0.5391 -0.5319 -0.4002 -0.3928 -0.2325 -0.2292 -0.1675 -0.1617 0.0319 0.0508 0.3226 0.3408 0.3952 0.4091 0.5061 0.5133 1.0526 1.0615 1.1715 1.1769 1.2526 1.2611 4.4873 4.4928 5.5003 5.5036 6.0970 6.1040 6.6339 6.6350 6.7700 6.7712 8.6123 8.6153 8.9469 8.9502 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 0.0000 0.0000 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 =-0.5000-0.5160-0.0326 ( 8240 PWs) bands (ev): -16.9916 -16.9916 -16.2419 -16.2419 -16.2077 -16.2077 -13.0614 -13.0614 -12.9641 -12.9641 -12.8558 -12.8558 -12.6742 -12.6742 -11.4595 -11.4595 -11.3446 -11.3446 -6.4019 -6.4019 -6.3264 -6.3264 -5.7867 -5.7867 -5.4835 -5.4835 -4.2712 -4.2712 -3.9902 -3.9902 -3.6388 -3.6388 -2.9044 -2.9044 -2.4388 -2.4388 -2.1798 -2.1798 -1.8283 -1.8283 -1.7453 -1.7453 -0.6796 -0.6796 -0.5310 -0.5310 -0.2900 -0.2900 -0.2118 -0.2118 -0.0904 -0.0904 0.0761 0.0761 0.2020 0.2020 0.4300 0.4300 0.4748 0.4748 1.0475 1.0475 1.1878 1.1878 1.2850 1.2850 4.4816 4.4816 5.5354 5.5354 6.0857 6.0857 6.5683 6.5683 6.8352 6.8352 8.6908 8.6909 9.0326 9.0326 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 0.0000 0.0000 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 =-0.5000-0.5160 0.2177 ( 8244 PWs) bands (ev): -16.9836 -16.9836 -16.2387 -16.2386 -16.2164 -16.2163 -13.0351 -13.0350 -12.9780 -12.9779 -12.8895 -12.8895 -12.7125 -12.7125 -11.3920 -11.3920 -11.3357 -11.3357 -6.3680 -6.3670 -6.3276 -6.3266 -5.9207 -5.9205 -5.4607 -5.4605 -4.1162 -4.1142 -3.9822 -3.9815 -3.8010 -3.7975 -3.1074 -3.1068 -2.2426 -2.2354 -2.0274 -2.0094 -1.9476 -1.9308 -1.7295 -1.7257 -0.6045 -0.5826 -0.4908 -0.4639 -0.2868 -0.2778 -0.2235 -0.1999 -0.0906 -0.0717 0.0259 0.0495 0.2866 0.2911 0.4076 0.4171 0.4849 0.4897 0.9857 0.9894 1.1684 1.1720 1.2384 1.2400 4.1730 4.1733 5.8101 5.8114 6.0448 6.0451 6.6520 6.6528 6.8208 6.8216 8.4377 8.4400 9.1493 9.1528 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 0.0000 0.0000 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 =-0.5000-0.5160-0.5331 ( 8198 PWs) bands (ev): -16.9754 -16.9754 -16.2303 -16.2303 -16.2302 -16.2302 -12.9946 -12.9946 -12.9944 -12.9944 -12.9296 -12.9296 -12.7524 -12.7524 -11.3275 -11.3275 -11.3270 -11.3270 -6.3324 -6.3324 -6.3275 -6.3275 -6.0357 -6.0357 -5.4399 -5.4399 -3.9742 -3.9742 -3.9654 -3.9654 -3.9270 -3.9270 -3.2684 -3.2684 -2.1320 -2.1320 -2.1009 -2.1009 -1.7450 -1.7450 -1.7390 -1.7390 -0.4713 -0.4713 -0.4346 -0.4346 -0.2260 -0.2260 -0.2141 -0.2141 -0.0847 -0.0847 -0.0663 -0.0663 0.2282 0.2282 0.5148 0.5148 0.5275 0.5275 0.8866 0.8866 1.1859 1.1859 1.1881 1.1881 3.9362 3.9362 6.0053 6.0053 6.0146 6.0146 6.7734 6.7734 6.7737 6.7737 8.2555 8.2555 9.1691 9.1691 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 0.0000 0.0000 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 2.6272 ev ! total energy = -288.39399421 Ry Harris-Foulkes estimate = -288.39399266 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -114.73660647 Ry hartree contribution = 83.43937405 Ry xc contribution = -91.11509342 Ry ewald contribution = -165.98166836 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BNCl2.save init_run : 16.02s CPU 31.86s WALL ( 1 calls) electrons : 313.57s CPU 320.57s WALL ( 1 calls) Called by init_run: wfcinit : 10.09s CPU 11.44s WALL ( 1 calls) potinit : 0.81s CPU 2.85s WALL ( 1 calls) Called by electrons: c_bands : 263.34s CPU 266.96s WALL ( 11 calls) sum_band : 41.61s CPU 42.74s WALL ( 11 calls) v_of_rho : 0.36s CPU 1.86s WALL ( 12 calls) v_h : 0.05s CPU 0.05s WALL ( 12 calls) v_xc : 0.31s CPU 1.24s WALL ( 12 calls) newd : 8.49s CPU 9.02s WALL ( 12 calls) mix_rho : 0.35s CPU 1.57s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.75s WALL ( 828 calls) cegterg : 251.05s CPU 254.34s WALL ( 396 calls) Called by sum_band: sum_band:bec : 4.43s CPU 4.47s WALL ( 396 calls) addusdens : 3.04s CPU 3.17s WALL ( 11 calls) Called by *egterg: h_psi : 154.59s CPU 156.55s WALL ( 1454 calls) s_psi : 20.38s CPU 20.59s WALL ( 1454 calls) g_psi : 0.22s CPU 0.28s WALL ( 1022 calls) cdiaghg : 45.61s CPU 45.55s WALL ( 1418 calls) cegterg:over : 16.62s CPU 16.39s WALL ( 1022 calls) cegterg:upda : 4.40s CPU 4.67s WALL ( 1022 calls) cegterg:last : 2.53s CPU 2.63s WALL ( 396 calls) Called by h_psi: h_psi:vloc : 114.71s CPU 115.79s WALL ( 1454 calls) h_psi:vnl : 39.60s CPU 40.37s WALL ( 1454 calls) add_vuspsi : 16.12s CPU 16.37s WALL ( 1454 calls) General routines calbec : 32.30s CPU 32.69s WALL ( 1850 calls) fft : 1.19s CPU 2.29s WALL ( 356 calls) ffts : 0.06s CPU 0.09s WALL ( 92 calls) fftw : 126.92s CPU 129.53s WALL ( 386648 calls) interpolate : 0.34s CPU 0.40s WALL ( 92 calls) Parallel routines fft_scatter : 72.60s CPU 73.72s WALL ( 387096 calls) PWSCF : 5m44.45s CPU 6m51.67s WALL This run was terminated on: 6:20:10 7Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=