Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:12:30 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 79 79 21 4155 4155 591 Max 80 80 22 4162 4162 598 Sum 2867 2867 791 149733 149733 21439 bravais-lattice index = 14 lattice parameter (alat) = 8.9346 a.u. unit-cell volume = 1061.0061 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.934624 celldm(2)= 1.099831 celldm(3)= 1.352580 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.099831 0.000000 ) a(3) = ( 0.000000 0.000000 1.352580 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.909231 -0.000000 ) b(3) = ( 0.000000 0.000000 0.739328 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 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. # 4 for N read from file: /users/gautes/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 O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) Si 4.00 28.08550 Si( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5499154 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5499154 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] Cartesian axes number of k points= 27 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 0.1848319), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.3696638), wk = 0.0100000 k( 4) = ( 0.0000000 0.1818462 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.1818462 0.1848319), wk = 0.0400000 k( 6) = ( 0.0000000 0.1818462 -0.3696638), wk = 0.0200000 k( 7) = ( 0.0000000 0.3636923 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3636923 0.1848319), wk = 0.0400000 k( 9) = ( 0.0000000 0.3636923 -0.3696638), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.1848319), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.3696638), wk = 0.0200000 k( 13) = ( 0.2000000 0.1818462 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.1818462 0.1848319), wk = 0.0800000 k( 15) = ( 0.2000000 0.1818462 -0.3696638), wk = 0.0400000 k( 16) = ( 0.2000000 0.3636923 -0.0000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.3636923 0.1848319), wk = 0.0800000 k( 18) = ( 0.2000000 0.3636923 -0.3696638), wk = 0.0400000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 -0.0000000 0.1848319), wk = 0.0400000 k( 21) = ( 0.4000000 -0.0000000 -0.3696638), wk = 0.0200000 k( 22) = ( 0.4000000 0.1818462 -0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 0.1818462 0.1848319), wk = 0.0800000 k( 24) = ( 0.4000000 0.1818462 -0.3696638), wk = 0.0400000 k( 25) = ( 0.4000000 0.3636923 -0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.3636923 0.1848319), wk = 0.0800000 k( 27) = ( 0.4000000 0.3636923 -0.3696638), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0800000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0800000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 19) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0200000 k( 20) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0400000 k( 23) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0800000 k( 24) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0400000 k( 25) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0800000 k( 27) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 149733 G-vectors FFT dimensions: ( 60, 64, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.38 Mb ( 1052, 86) NL pseudopotentials 2.44 Mb ( 526, 304) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 4157) G-vector shells 0.02 Mb ( 2011) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.52 Mb ( 1052, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.80 Mb ( 304, 2, 86) Arrays for rho mixing 1.41 Mb ( 11520, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.97933, renormalised to 72.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 10.8 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 29.3 secs total energy = -316.57167155 Ry Harris-Foulkes estimate = -319.21366963 Ry estimated scf accuracy < 3.74094211 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-03, avg # of iterations = 3.1 total cpu time spent up to now is 47.8 secs total energy = -317.41589194 Ry Harris-Foulkes estimate = -319.07044058 Ry estimated scf accuracy < 3.36332599 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-03, avg # of iterations = 2.8 total cpu time spent up to now is 60.8 secs total energy = -317.73928390 Ry Harris-Foulkes estimate = -317.84868729 Ry estimated scf accuracy < 0.20011714 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-04, avg # of iterations = 4.8 total cpu time spent up to now is 84.4 secs total energy = -318.17478099 Ry Harris-Foulkes estimate = -318.31730116 Ry estimated scf accuracy < 0.63031247 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-04, avg # of iterations = 1.1 total cpu time spent up to now is 97.4 secs total energy = -317.97576516 Ry Harris-Foulkes estimate = -318.18551112 Ry estimated scf accuracy < 0.32432132 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-04, avg # of iterations = 4.4 total cpu time spent up to now is 118.4 secs total energy = -318.08629755 Ry Harris-Foulkes estimate = -318.22139934 Ry estimated scf accuracy < 0.30922507 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-04, avg # of iterations = 4.1 total cpu time spent up to now is 135.0 secs total energy = -318.14537478 Ry Harris-Foulkes estimate = -318.14541634 Ry estimated scf accuracy < 0.00082927 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 6.7 total cpu time spent up to now is 158.5 secs total energy = -318.14587814 Ry Harris-Foulkes estimate = -318.14645700 Ry estimated scf accuracy < 0.00103242 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 3.5 total cpu time spent up to now is 176.0 secs total energy = -318.14618790 Ry Harris-Foulkes estimate = -318.14629476 Ry estimated scf accuracy < 0.00033950 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-07, avg # of iterations = 1.0 total cpu time spent up to now is 189.0 secs total energy = -318.14617415 Ry Harris-Foulkes estimate = -318.14620275 Ry estimated scf accuracy < 0.00010460 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 3.0 total cpu time spent up to now is 205.5 secs total energy = -318.14620592 Ry Harris-Foulkes estimate = -318.14620786 Ry estimated scf accuracy < 0.00000395 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-09, avg # of iterations = 3.8 total cpu time spent up to now is 220.6 secs total energy = -318.14620625 Ry Harris-Foulkes estimate = -318.14620652 Ry estimated scf accuracy < 0.00000069 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-10, avg # of iterations = 3.0 total cpu time spent up to now is 235.8 secs total energy = -318.14620643 Ry Harris-Foulkes estimate = -318.14620646 Ry estimated scf accuracy < 0.00000009 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 2.7 total cpu time spent up to now is 252.4 secs total energy = -318.14620645 Ry Harris-Foulkes estimate = -318.14620646 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-11, avg # of iterations = 1.6 total cpu time spent up to now is 265.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18709 PWs) bands (ev): -37.6771 -37.6771 -37.6625 -37.6625 -37.6551 -37.6551 -37.6549 -37.6549 -12.8059 -12.8059 -12.2152 -12.2152 -12.1386 -12.1386 -12.0475 -12.0475 -10.4983 -10.4983 -8.6575 -8.6575 -8.5197 -8.5197 -8.4705 -8.4705 -2.5837 -2.5837 -1.3609 -1.3609 -1.3477 -1.3477 -0.1051 -0.1051 0.1060 0.1060 0.3125 0.3125 1.2134 1.2134 1.4443 1.4443 1.5436 1.5436 2.0129 2.0129 2.3337 2.3337 2.4887 2.4887 2.6062 2.6062 2.6554 2.6554 3.2218 3.2218 3.5477 3.5477 3.6677 3.6677 3.7428 3.7428 4.0445 4.0445 4.2987 4.2987 4.5446 4.5446 4.5491 4.5491 4.6588 4.6588 5.1694 5.1694 10.7238 10.7238 12.1471 12.1471 12.3299 12.3299 12.8949 12.8949 13.3193 13.3193 13.6503 13.6503 13.9966 13.9966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1848 ( 18731 PWs) bands (ev): -37.6771 -37.6771 -37.6625 -37.6625 -37.6551 -37.6551 -37.6549 -37.6549 -12.7647 -12.7647 -12.2825 -12.2825 -12.1277 -12.1273 -12.0596 -12.0593 -10.4671 -10.4670 -8.6550 -8.6550 -8.5193 -8.5190 -8.4717 -8.4714 -2.5733 -2.5732 -1.3458 -1.3455 -1.3055 -1.3052 -0.2022 -0.2011 0.0525 0.0536 0.2406 0.2409 1.3433 1.3443 1.4006 1.4022 1.6175 1.6183 2.0208 2.0248 2.2817 2.2821 2.4830 2.4837 2.7165 2.7182 2.7273 2.7315 3.3156 3.3159 3.4609 3.4622 3.6198 3.6216 3.7311 3.7336 4.0506 4.0523 4.2207 4.2215 4.4810 4.4826 4.4950 4.4986 4.6172 4.6178 5.1714 5.1715 11.1151 11.1153 12.1148 12.1152 12.1763 12.1787 12.9164 12.9167 13.0483 13.0522 13.9825 13.9852 14.0621 14.0657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.0000-0.3697 ( 18748 PWs) bands (ev): -37.6771 -37.6771 -37.6625 -37.6625 -37.6551 -37.6551 -37.6549 -37.6549 -12.7099 -12.7099 -12.3622 -12.3622 -12.1094 -12.1094 -12.0785 -12.0785 -10.4370 -10.4370 -8.6526 -8.6526 -8.5185 -8.5185 -8.4728 -8.4728 -2.5623 -2.5623 -1.3254 -1.3254 -1.2616 -1.2616 -0.2320 -0.2320 -0.0873 -0.0873 0.1728 0.1728 1.3452 1.3452 1.4717 1.4717 1.8176 1.8176 2.1190 2.1190 2.1661 2.1661 2.3825 2.3825 2.7799 2.7799 2.9650 2.9650 3.0887 3.0887 3.4475 3.4475 3.6517 3.6517 3.6697 3.6697 4.1626 4.1626 4.2771 4.2771 4.2941 4.2941 4.4287 4.4287 4.5715 4.5715 5.1734 5.1734 11.7534 11.7534 11.9841 11.9841 12.1542 12.1542 12.4378 12.4378 12.9632 12.9632 14.2367 14.2367 14.2566 14.2566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1818-0.0000 ( 18760 PWs) bands (ev): -37.6759 -37.6759 -37.6643 -37.6643 -37.6549 -37.6549 -37.6545 -37.6545 -12.7402 -12.7400 -12.2307 -12.2305 -12.1654 -12.1653 -12.0616 -12.0616 -10.4164 -10.4159 -9.1664 -9.1630 -8.4179 -8.4151 -8.2220 -8.2155 -2.4551 -2.4534 -1.6264 -1.6238 -0.7197 -0.7169 -0.4011 -0.3931 -0.1306 -0.1263 0.4557 0.4608 1.0997 1.1004 1.6457 1.6476 1.7318 1.7330 2.0604 2.0644 2.0694 2.0697 2.5313 2.5366 2.5853 2.5961 2.8372 2.8453 3.3356 3.3416 3.5754 3.5817 3.6122 3.6155 3.6169 3.6286 3.9916 3.9957 4.1117 4.1156 4.4345 4.4403 4.6008 4.6047 4.6301 4.6306 5.1037 5.1079 11.0702 11.0703 12.3098 12.3141 12.4014 12.4061 12.7113 12.7128 12.9796 12.9870 13.5694 13.5699 14.1814 14.1872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1818 0.1848 ( 18747 PWs) bands (ev): -37.6759 -37.6759 -37.6643 -37.6643 -37.6549 -37.6549 -37.6545 -37.6545 -12.6999 -12.6998 -12.2742 -12.2740 -12.1665 -12.1662 -12.0815 -12.0813 -10.3898 -10.3893 -9.1643 -9.1610 -8.4189 -8.4162 -8.2205 -8.2140 -2.4459 -2.4442 -1.6053 -1.6029 -0.6881 -0.6852 -0.4168 -0.4090 -0.1484 -0.1447 0.3889 0.3938 1.2205 1.2214 1.4904 1.4919 1.6895 1.6921 1.9762 1.9847 2.2063 2.2109 2.5464 2.5581 2.6157 2.6241 2.9899 2.9961 3.2171 3.2175 3.4588 3.4646 3.5583 3.5673 3.7901 3.8057 3.9703 3.9786 4.1206 4.1221 4.3643 4.3671 4.5620 4.5648 4.6157 4.6217 5.1112 5.1152 11.4315 11.4319 12.2534 12.2575 12.3657 12.3692 12.5711 12.5761 13.1326 13.1341 13.7856 13.7870 13.9834 13.9857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1818-0.3697 ( 18772 PWs) bands (ev): -37.6759 -37.6759 -37.6643 -37.6643 -37.6549 -37.6549 -37.6545 -37.6545 -12.6455 -12.6453 -12.3448 -12.3447 -12.1313 -12.1312 -12.1236 -12.1235 -10.3640 -10.3635 -9.1622 -9.1589 -8.4200 -8.4172 -8.2190 -8.2125 -2.4363 -2.4345 -1.5823 -1.5799 -0.6545 -0.6514 -0.4225 -0.4148 -0.1839 -0.1804 0.3182 0.3231 1.2621 1.2623 1.5027 1.5036 1.6639 1.6690 1.9406 1.9466 2.3036 2.3082 2.4981 2.5115 2.6371 2.6450 2.9908 2.9943 3.1820 3.1880 3.3775 3.3849 3.5617 3.5691 3.8873 3.8905 4.0476 4.0526 4.1702 4.1732 4.1925 4.1995 4.5040 4.5055 4.6174 4.6249 5.1190 5.1229 11.9689 11.9708 12.1503 12.1533 12.4108 12.4129 12.4648 12.4671 12.8756 12.8764 13.9484 13.9510 14.2541 14.2545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.3637-0.0000 ( 18766 PWs) bands (ev): -37.6727 -37.6727 -37.6683 -37.6683 -37.6544 -37.6544 -37.6542 -37.6542 -12.5705 -12.5703 -12.3698 -12.3695 -12.1434 -12.1434 -12.0987 -12.0987 -10.1639 -10.1628 -9.7339 -9.7318 -8.2831 -8.2780 -8.1618 -8.1553 -2.1031 -2.1001 -1.7253 -1.7221 -0.7684 -0.7597 -0.5522 -0.5454 0.1046 0.1086 0.7543 0.7577 0.8932 0.8988 1.4794 1.4810 1.9398 1.9411 1.9804 1.9825 2.4277 2.4313 2.6029 2.6059 2.6518 2.6559 2.9869 2.9893 3.1757 3.1759 3.2267 3.2360 3.3748 3.3796 3.3986 3.4057 3.9901 3.9945 4.2312 4.2365 4.3277 4.3288 4.5602 4.5617 4.7859 4.7917 4.9897 4.9948 11.6311 11.6314 12.1064 12.1085 12.5155 12.5223 12.7162 12.7214 13.0149 13.0179 13.6461 13.6488 13.8064 13.8096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.3637 0.1848 ( 18738 PWs) bands (ev): -37.6727 -37.6727 -37.6683 -37.6683 -37.6544 -37.6544 -37.6542 -37.6542 -12.5349 -12.5347 -12.3488 -12.3486 -12.1855 -12.1855 -12.1322 -12.1321 -10.1480 -10.1468 -9.7276 -9.7256 -8.2836 -8.2785 -8.1611 -8.1545 -2.0978 -2.0947 -1.7196 -1.7163 -0.7386 -0.7301 -0.5180 -0.5114 0.1589 0.1630 0.8090 0.8134 0.9271 0.9329 1.3996 1.4012 1.6954 1.6962 1.8237 1.8259 2.4449 2.4524 2.5870 2.5887 2.6546 2.6615 2.9782 2.9807 3.0959 3.1034 3.2323 3.2417 3.5171 3.5190 3.6820 3.6886 3.9449 3.9486 4.1760 4.1808 4.2703 4.2738 4.4962 4.4980 4.8260 4.8323 5.0007 5.0056 11.9749 11.9759 12.3519 12.3535 12.5297 12.5363 12.7641 12.7688 13.0303 13.0325 13.6939 13.6976 13.8342 13.8381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.3637-0.3697 ( 18698 PWs) bands (ev): -37.6726 -37.6726 -37.6683 -37.6683 -37.6544 -37.6544 -37.6542 -37.6542 -12.4844 -12.4841 -12.3349 -12.3346 -12.2156 -12.2156 -12.1853 -12.1853 -10.1323 -10.1311 -9.7213 -9.7193 -8.2840 -8.2789 -8.1604 -8.1538 -2.0918 -2.0886 -1.7129 -1.7095 -0.7076 -0.6992 -0.4863 -0.4799 0.2140 0.2181 0.8435 0.8485 1.0250 1.0305 1.3184 1.3195 1.5778 1.5801 1.5910 1.5927 2.3761 2.3848 2.5329 2.5333 2.6714 2.6795 2.9324 2.9364 3.0390 3.0469 3.4373 3.4440 3.6761 3.6787 3.8364 3.8367 3.9905 3.9906 4.0206 4.0215 4.1840 4.1865 4.4213 4.4215 4.8749 4.8815 5.0108 5.0157 12.4673 12.4710 12.5242 12.5267 12.5853 12.5859 12.9340 12.9341 13.1176 13.1180 13.5719 13.5740 13.8466 13.8498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 18739 PWs) bands (ev): -37.6750 -37.6750 -37.6618 -37.6618 -37.6572 -37.6572 -37.6556 -37.6556 -12.7195 -12.7195 -12.2025 -12.2025 -12.1404 -12.1404 -12.1044 -12.1044 -10.3958 -10.3958 -8.8212 -8.8212 -8.6297 -8.6297 -8.5168 -8.5168 -1.9762 -1.9762 -1.8694 -1.8694 -1.8564 -1.8564 0.2118 0.2118 0.2648 0.2648 0.9556 0.9556 1.1065 1.1065 1.3401 1.3401 1.8088 1.8088 1.8914 1.8914 2.0818 2.0818 2.5625 2.5625 2.5692 2.5692 2.9052 2.9052 3.2344 3.2344 3.6185 3.6185 3.6397 3.6397 3.8004 3.8004 4.0492 4.0492 4.1798 4.1798 4.2498 4.2498 4.5930 4.5930 4.6785 4.6785 5.1525 5.1525 11.1741 11.1741 11.9397 11.9397 12.4612 12.4612 13.2168 13.2168 13.2210 13.2210 13.4136 13.4136 13.6788 13.6788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1848 ( 18729 PWs) bands (ev): -37.6750 -37.6750 -37.6618 -37.6618 -37.6572 -37.6572 -37.6556 -37.6556 -12.6813 -12.6812 -12.2607 -12.2607 -12.1425 -12.1421 -12.1028 -12.1024 -10.3727 -10.3727 -8.8237 -8.8237 -8.6271 -8.6271 -8.5172 -8.5171 -1.9648 -1.9644 -1.8509 -1.8508 -1.8327 -1.8322 0.0777 0.0781 0.2983 0.2991 0.8435 0.8436 1.2537 1.2537 1.4317 1.4319 1.7719 1.7741 1.9399 1.9401 2.0585 2.0589 2.4547 2.4555 2.7054 2.7078 2.9086 2.9117 3.2673 3.2684 3.3967 3.3974 3.6058 3.6059 3.7350 3.7364 3.9681 3.9707 4.1844 4.1846 4.3685 4.3707 4.5269 4.5276 4.7883 4.7883 5.1504 5.1507 11.5156 11.5165 12.0533 12.0538 12.4443 12.4455 12.9834 12.9849 13.1053 13.1057 13.5867 13.5890 13.7749 13.7768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.3697 ( 18728 PWs) bands (ev): -37.6750 -37.6750 -37.6618 -37.6618 -37.6572 -37.6572 -37.6556 -37.6556 -12.6299 -12.6299 -12.3314 -12.3314 -12.1440 -12.1440 -12.1009 -12.1009 -10.3502 -10.3502 -8.8263 -8.8263 -8.6245 -8.6245 -8.5175 -8.5175 -1.9502 -1.9502 -1.8431 -1.8431 -1.7974 -1.7974 0.0536 0.0536 0.1869 0.1869 0.7598 0.7598 1.4429 1.4429 1.5688 1.5688 1.8833 1.8833 1.8865 1.8865 1.9457 1.9457 2.4152 2.4152 2.7327 2.7327 2.9262 2.9262 3.2131 3.2131 3.2426 3.2426 3.5948 3.5948 3.6350 3.6350 4.0175 4.0175 4.1275 4.1275 4.4703 4.4703 4.5103 4.5103 4.8441 4.8441 5.1414 5.1414 12.1323 12.1323 12.1961 12.1961 12.3848 12.3848 12.4410 12.4410 13.0850 13.0850 13.6703 13.6703 14.1441 14.1441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1818-0.0000 ( 18724 PWs) bands (ev): -37.6739 -37.6739 -37.6634 -37.6634 -37.6569 -37.6569 -37.6554 -37.6554 -12.6609 -12.6607 -12.2170 -12.2168 -12.1649 -12.1648 -12.1111 -12.1110 -10.3134 -10.3130 -9.0873 -9.0846 -8.7556 -8.7536 -8.3167 -8.3115 -2.0499 -2.0472 -1.9077 -1.9076 -1.2531 -1.2527 -0.0075 -0.0028 0.2110 0.2157 0.8525 0.8536 0.8957 0.8971 1.6116 1.6118 1.7016 1.7019 2.0632 2.0690 2.1946 2.2015 2.4823 2.4897 2.5535 2.5591 3.0315 3.0371 3.2810 3.2849 3.6457 3.6471 3.6648 3.6739 3.7035 3.7050 3.7214 3.7250 4.1825 4.1869 4.3004 4.3036 4.6401 4.6422 4.6462 4.6472 5.0853 5.0877 11.3798 11.3801 11.9493 11.9501 12.1864 12.1917 12.8035 12.8043 13.0168 13.0182 13.3232 13.3298 13.9374 13.9380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1818 0.1848 ( 18738 PWs) bands (ev): -37.6739 -37.6739 -37.6634 -37.6634 -37.6569 -37.6569 -37.6554 -37.6554 -12.6240 -12.6239 -12.2554 -12.2553 -12.1705 -12.1702 -12.1212 -12.1209 -10.2942 -10.2938 -9.0863 -9.0836 -8.7581 -8.7561 -8.3158 -8.3106 -2.0330 -2.0303 -1.8963 -1.8961 -1.2256 -1.2251 -0.0228 -0.0190 0.2327 0.2368 0.8126 0.8138 0.9920 0.9936 1.5008 1.5016 1.7619 1.7626 1.9884 1.9928 2.1387 2.1437 2.4764 2.4830 2.5765 2.5821 3.1032 3.1089 3.1987 3.1998 3.4937 3.4970 3.5610 3.5632 3.7004 3.7080 3.8212 3.8236 4.1820 4.1836 4.3397 4.3421 4.6044 4.6087 4.7705 4.7730 5.1004 5.1028 11.7041 11.7054 12.0938 12.0952 12.1956 12.2001 12.7213 12.7229 13.0391 13.0423 13.4471 13.4520 13.8520 13.8538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1818-0.3697 ( 18734 PWs) bands (ev): -37.6739 -37.6739 -37.6634 -37.6634 -37.6569 -37.6569 -37.6554 -37.6554 -12.5737 -12.5736 -12.3177 -12.3176 -12.1587 -12.1587 -12.1374 -12.1374 -10.2754 -10.2750 -9.0853 -9.0826 -8.7606 -8.7586 -8.3149 -8.3097 -2.0147 -2.0120 -1.8848 -1.8845 -1.1964 -1.1960 -0.0185 -0.0144 0.2092 0.2138 0.7584 0.7590 1.1353 1.1368 1.5080 1.5083 1.6989 1.7013 1.9201 1.9253 2.1739 2.1782 2.4480 2.4555 2.4767 2.4790 3.1303 3.1306 3.2424 3.2498 3.3384 3.3424 3.4606 3.4655 3.7524 3.7574 3.8296 3.8324 4.1392 4.1430 4.4187 4.4198 4.6774 4.6838 4.7913 4.7925 5.1095 5.1117 12.0814 12.0846 12.2035 12.2045 12.4165 12.4168 12.5227 12.5237 13.0533 13.0543 13.3441 13.3455 13.9460 13.9466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3637-0.0000 ( 18745 PWs) bands (ev): -37.6709 -37.6709 -37.6670 -37.6670 -37.6562 -37.6562 -37.6555 -37.6555 -12.5110 -12.5107 -12.3365 -12.3363 -12.1547 -12.1547 -12.1299 -12.1298 -10.0596 -10.0587 -9.6327 -9.6311 -8.5782 -8.5744 -8.3742 -8.3691 -1.8968 -1.8948 -1.8031 -1.8026 -0.4846 -0.4840 -0.2743 -0.2676 -0.0594 -0.0518 0.3377 0.3397 1.1958 1.1962 1.7109 1.7118 1.8512 1.8519 1.9715 1.9729 2.4517 2.4533 2.4628 2.4643 2.6324 2.6356 2.9739 2.9794 3.2518 3.2523 3.2660 3.2739 3.4440 3.4494 3.5289 3.5354 3.9921 3.9942 4.2013 4.2030 4.3529 4.3552 4.5214 4.5227 4.8161 4.8204 5.0078 5.0116 11.5249 11.5254 11.7331 11.7338 12.0737 12.0798 12.2530 12.2558 12.9882 12.9920 13.4046 13.4078 13.8719 13.8772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3637 0.1848 ( 18749 PWs) bands (ev): -37.6709 -37.6709 -37.6670 -37.6670 -37.6562 -37.6562 -37.6555 -37.6555 -12.4798 -12.4795 -12.3201 -12.3199 -12.1896 -12.1895 -12.1550 -12.1548 -10.0491 -10.0482 -9.6294 -9.6278 -8.5800 -8.5762 -8.3745 -8.3695 -1.8849 -1.8828 -1.7922 -1.7916 -0.4311 -0.4305 -0.2168 -0.2105 -0.0214 -0.0141 0.4185 0.4204 1.1722 1.1728 1.5911 1.5931 1.7217 1.7241 1.8690 1.8712 2.3222 2.3269 2.4705 2.4736 2.5882 2.5943 2.9415 2.9465 3.2220 3.2267 3.2936 3.3009 3.4849 3.4876 3.7011 3.7066 3.9070 3.9081 4.1044 4.1054 4.4007 4.4038 4.5910 4.5920 4.8807 4.8851 5.0455 5.0490 11.8005 11.8033 12.0146 12.0156 12.1357 12.1406 12.3948 12.3969 12.9884 12.9910 13.3627 13.3665 13.8845 13.8880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3637-0.3697 ( 18720 PWs) bands (ev): -37.6709 -37.6709 -37.6670 -37.6670 -37.6562 -37.6562 -37.6555 -37.6555 -12.4353 -12.4350 -12.3103 -12.3100 -12.2148 -12.2148 -12.1963 -12.1962 -10.0386 -10.0377 -9.6260 -9.6244 -8.5819 -8.5781 -8.3749 -8.3698 -1.8695 -1.8674 -1.7837 -1.7830 -0.3696 -0.3692 -0.1575 -0.1507 0.0088 0.0165 0.5217 0.5235 1.1406 1.1410 1.4731 1.4734 1.6439 1.6454 1.7277 1.7303 2.2197 2.2245 2.3776 2.3790 2.5949 2.6018 2.9646 2.9703 3.1555 3.1599 3.3516 3.3575 3.6302 3.6317 3.7096 3.7135 3.8091 3.8102 4.0192 4.0211 4.4964 4.4964 4.6589 4.6592 4.9286 4.9338 5.0667 5.0701 12.0821 12.0878 12.1247 12.1287 12.6083 12.6096 12.6129 12.6132 13.0171 13.0176 13.1845 13.1861 13.6883 13.6924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 18747 PWs) bands (ev): -37.6695 -37.6695 -37.6627 -37.6627 -37.6598 -37.6598 -37.6575 -37.6575 -12.5051 -12.5051 -12.2692 -12.2692 -12.1745 -12.1745 -12.1507 -12.1507 -10.0686 -10.0686 -9.5001 -9.5001 -8.5697 -8.5697 -8.5257 -8.5257 -2.3870 -2.3870 -2.3748 -2.3748 -0.6724 -0.6724 0.2370 0.2370 0.6794 0.6794 1.0268 1.0268 1.0897 1.0897 1.3446 1.3446 1.6033 1.6033 2.0332 2.0332 2.1659 2.1659 2.2436 2.2436 3.0375 3.0375 3.1249 3.1249 3.2129 3.2129 3.2677 3.2677 3.5877 3.5877 3.6780 3.6780 3.9489 3.9489 4.1225 4.1225 4.4162 4.4162 4.5555 4.5555 4.8924 4.8924 5.1659 5.1659 11.8092 11.8092 11.8693 11.8693 12.3076 12.3076 12.3304 12.3304 13.1872 13.1872 13.6020 13.6020 13.6329 13.6329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1848 ( 18726 PWs) bands (ev): -37.6695 -37.6695 -37.6627 -37.6627 -37.6598 -37.6598 -37.6575 -37.6575 -12.4778 -12.4778 -12.2629 -12.2628 -12.2095 -12.2094 -12.1575 -12.1574 -10.0615 -10.0614 -9.5024 -9.5024 -8.5680 -8.5680 -8.5261 -8.5261 -2.3641 -2.3640 -2.3622 -2.3622 -0.6365 -0.6365 0.3047 0.3047 0.7052 0.7059 0.9544 0.9552 1.1129 1.1135 1.3117 1.3124 1.5898 1.5905 2.0127 2.0129 2.0985 2.1004 2.3531 2.3538 2.9971 2.9999 3.0399 3.0414 3.0845 3.0860 3.3346 3.3346 3.4863 3.4869 3.4963 3.4996 3.9102 3.9103 4.0634 4.0635 4.5235 4.5243 4.5932 4.5934 5.0918 5.0918 5.2440 5.2442 11.8725 11.8725 12.1491 12.1528 12.3653 12.3672 12.5647 12.5665 13.2525 13.2553 13.3391 13.3414 13.7084 13.7085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.3697 ( 18652 PWs) bands (ev): -37.6694 -37.6694 -37.6627 -37.6627 -37.6598 -37.6598 -37.6575 -37.6575 -12.4411 -12.4411 -12.2555 -12.2555 -12.2536 -12.2536 -12.1651 -12.1651 -10.0544 -10.0544 -9.5046 -9.5046 -8.5664 -8.5664 -8.5265 -8.5265 -2.3520 -2.3520 -2.3370 -2.3370 -0.6010 -0.6010 0.3527 0.3527 0.7328 0.7328 0.9335 0.9335 1.1907 1.1907 1.1962 1.1962 1.6990 1.6990 1.8859 1.8859 2.0392 2.0392 2.3875 2.3875 2.9377 2.9377 2.9547 2.9547 3.0095 3.0095 3.2682 3.2682 3.4837 3.4837 3.5277 3.5277 3.8212 3.8212 3.9652 3.9652 4.6285 4.6285 4.6332 4.6332 5.2445 5.2445 5.3066 5.3066 11.9454 11.9454 12.3282 12.3282 12.8547 12.8547 12.9022 12.9022 12.9821 12.9821 13.1309 13.1309 13.5250 13.5250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1818-0.0000 ( 18711 PWs) bands (ev): -37.6686 -37.6686 -37.6621 -37.6621 -37.6609 -37.6609 -37.6578 -37.6578 -12.4661 -12.4660 -12.2556 -12.2555 -12.1892 -12.1890 -12.1697 -12.1697 -9.9848 -9.9848 -9.4198 -9.4190 -8.8648 -8.8640 -8.5668 -8.5646 -2.2745 -2.2736 -1.9596 -1.9590 -0.8102 -0.8077 -0.0054 -0.0051 0.7445 0.7452 0.7998 0.8056 1.1367 1.1383 1.6383 1.6411 1.8148 1.8151 1.9513 1.9534 2.1404 2.1416 2.3512 2.3526 2.8612 2.8635 3.1015 3.1069 3.1899 3.1965 3.2623 3.2633 3.6893 3.6923 3.8000 3.8041 3.8077 3.8097 4.0040 4.0097 4.3788 4.3820 4.5740 4.5758 4.8568 4.8585 5.1005 5.1011 11.7396 11.7396 11.8183 11.8206 12.2088 12.2106 12.4379 12.4382 12.6571 12.6609 13.1412 13.1427 13.1685 13.1693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1818 0.1848 ( 18713 PWs) bands (ev): -37.6686 -37.6686 -37.6621 -37.6621 -37.6609 -37.6609 -37.6578 -37.6578 -12.4414 -12.4412 -12.2530 -12.2529 -12.2136 -12.2135 -12.1781 -12.1780 -9.9798 -9.9798 -9.4226 -9.4218 -8.8652 -8.8644 -8.5671 -8.5648 -2.2549 -2.2540 -1.9357 -1.9351 -0.7732 -0.7707 0.0909 0.0915 0.7155 0.7187 0.8569 0.8587 1.1833 1.1852 1.5175 1.5205 1.7530 1.7550 1.9439 1.9474 2.0570 2.0594 2.3783 2.3812 2.7528 2.7556 3.0203 3.0266 3.1078 3.1119 3.2796 3.2820 3.6017 3.6052 3.6837 3.6875 3.7921 3.7967 3.9535 3.9587 4.5134 4.5162 4.6458 4.6482 5.0426 5.0442 5.1846 5.1849 11.8546 11.8578 12.0644 12.0664 12.3874 12.3885 12.5311 12.5336 12.7715 12.7743 13.0519 13.0542 13.1985 13.2012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1818-0.3697 ( 18708 PWs) bands (ev): -37.6686 -37.6686 -37.6621 -37.6621 -37.6609 -37.6609 -37.6578 -37.6578 -12.4077 -12.4075 -12.2518 -12.2517 -12.2499 -12.2498 -12.1821 -12.1820 -9.9748 -9.9748 -9.4254 -9.4246 -8.8656 -8.8648 -8.5673 -8.5651 -2.2347 -2.2338 -1.9104 -1.9097 -0.7367 -0.7342 0.1915 0.1919 0.7373 0.7418 0.8590 0.8596 1.2558 1.2581 1.4345 1.4380 1.7190 1.7203 1.8489 1.8499 1.9928 1.9943 2.3418 2.3426 2.6435 2.6445 2.9458 2.9520 3.1060 3.1106 3.2053 3.2054 3.6245 3.6267 3.6872 3.6903 3.7147 3.7165 3.8643 3.8700 4.6296 4.6315 4.7254 4.7283 5.1690 5.1704 5.2651 5.2651 11.9456 11.9479 12.4326 12.4332 12.5908 12.5945 12.7464 12.7476 12.8045 12.8053 12.9083 12.9118 13.1996 13.2006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3637-0.0000 ( 18725 PWs) bands (ev): -37.6663 -37.6663 -37.6634 -37.6634 -37.6607 -37.6607 -37.6590 -37.6590 -12.3695 -12.3693 -12.2621 -12.2619 -12.2244 -12.2242 -12.1935 -12.1933 -9.7315 -9.7315 -9.3265 -9.3262 -9.1870 -9.1854 -8.8538 -8.8516 -1.7775 -1.7775 -1.2461 -1.2454 -1.2176 -1.2159 -0.5485 -0.5476 0.7762 0.7825 0.8439 0.8472 1.3740 1.3766 1.7111 1.7140 1.8722 1.8743 2.0165 2.0185 2.1843 2.1870 2.3966 2.3984 2.7432 2.7455 2.8470 2.8542 3.1332 3.1390 3.1717 3.1731 3.7291 3.7344 3.7943 3.7956 3.9626 3.9629 3.9723 3.9750 4.4273 4.4296 4.6617 4.6630 4.6961 4.6986 4.9352 4.9359 11.4194 11.4199 11.5766 11.5782 11.9264 11.9281 12.0042 12.0077 12.6932 12.6948 12.9613 12.9630 13.2177 13.2226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3637 0.1848 ( 18735 PWs) bands (ev): -37.6663 -37.6663 -37.6634 -37.6634 -37.6607 -37.6607 -37.6590 -37.6590 -12.3526 -12.3524 -12.2596 -12.2594 -12.2289 -12.2287 -12.2097 -12.2096 -9.7306 -9.7305 -9.3276 -9.3274 -9.1902 -9.1886 -8.8559 -8.8537 -1.7492 -1.7491 -1.2081 -1.2073 -1.1728 -1.1714 -0.4691 -0.4680 0.7868 0.7920 0.9345 0.9366 1.3904 1.3934 1.6324 1.6357 1.8126 1.8153 1.9232 1.9262 2.1150 2.1168 2.2937 2.2969 2.5957 2.5999 2.8173 2.8256 3.0877 3.0900 3.1739 3.1759 3.6490 3.6542 3.7461 3.7491 3.8563 3.8586 3.8859 3.8901 4.6028 4.6048 4.7911 4.7928 4.8641 4.8658 5.0488 5.0496 11.6556 11.6567 11.8208 11.8220 12.0786 12.0808 12.2179 12.2186 12.6937 12.6954 12.8933 12.8954 13.2253 13.2300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3637-0.3697 ( 18728 PWs) bands (ev): -37.6663 -37.6663 -37.6634 -37.6634 -37.6607 -37.6607 -37.6590 -37.6590 -12.3289 -12.3287 -12.2598 -12.2596 -12.2396 -12.2394 -12.2240 -12.2238 -9.7296 -9.7296 -9.3288 -9.3286 -9.1935 -9.1919 -8.8581 -8.8559 -1.7198 -1.7197 -1.1545 -1.1537 -1.1413 -1.1396 -0.3834 -0.3822 0.8361 0.8428 1.0031 1.0069 1.4210 1.4251 1.5588 1.5634 1.7544 1.7551 1.7742 1.7745 2.0049 2.0084 2.2118 2.2140 2.4927 2.4979 2.7881 2.7969 3.0950 3.0968 3.1067 3.1120 3.5915 3.5963 3.7297 3.7319 3.7989 3.8043 3.8080 3.8104 4.7465 4.7482 4.9319 4.9342 4.9592 4.9596 5.1453 5.1457 11.9729 11.9764 12.1374 12.1404 12.2714 12.2718 12.4513 12.4515 12.6659 12.6666 12.8057 12.8076 13.2253 13.2301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 7.7853 ev ! total energy = -318.14620645 Ry Harris-Foulkes estimate = -318.14620645 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -88.58242749 Ry hartree contribution = 80.28824838 Ry xc contribution = -94.21650117 Ry ewald contribution = -215.63552617 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file LiSiNO.save init_run : 15.64s CPU 8.41s WALL ( 1 calls) electrons : 401.18s CPU 254.70s WALL ( 1 calls) Called by init_run: wfcinit : 14.17s CPU 7.50s WALL ( 1 calls) potinit : 0.16s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 334.27s CPU 218.96s WALL ( 15 calls) sum_band : 60.92s CPU 32.33s WALL ( 15 calls) v_of_rho : 0.26s CPU 0.14s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.26s CPU 0.13s WALL ( 16 calls) newd : 5.63s CPU 3.21s WALL ( 16 calls) mix_rho : 0.32s CPU 0.17s WALL ( 15 calls) Called by c_bands: init_us_2 : 2.81s CPU 1.49s WALL ( 837 calls) cegterg : 308.04s CPU 205.41s WALL ( 405 calls) Called by sum_band: sum_band:bec : 7.82s CPU 3.97s WALL ( 405 calls) addusdens : 2.54s CPU 1.61s WALL ( 15 calls) Called by *egterg: h_psi : 210.18s CPU 129.53s WALL ( 1788 calls) s_psi : 26.00s CPU 16.20s WALL ( 1788 calls) g_psi : 0.61s CPU 0.42s WALL ( 1356 calls) cdiaghg : 30.79s CPU 27.30s WALL ( 1761 calls) cegterg:over : 14.27s CPU 12.22s WALL ( 1356 calls) cegterg:upda : 16.03s CPU 11.80s WALL ( 1356 calls) cegterg:last : 3.59s CPU 3.50s WALL ( 414 calls) cdiaghg:chol : 1.85s CPU 1.61s WALL ( 1761 calls) cdiaghg:inve : 1.02s CPU 1.05s WALL ( 1761 calls) cdiaghg:para : 2.02s CPU 2.05s WALL ( 3522 calls) Called by h_psi: h_psi:vloc : 154.61s CPU 95.35s WALL ( 1788 calls) h_psi:vnl : 53.90s CPU 33.20s WALL ( 1788 calls) add_vuspsi : 27.20s CPU 16.66s WALL ( 1788 calls) General routines calbec : 38.95s CPU 22.80s WALL ( 2193 calls) fft : 0.63s CPU 0.33s WALL ( 300 calls) fftw : 172.47s CPU 103.85s WALL ( 471984 calls) Parallel routines fft_scatter : 83.39s CPU 50.84s WALL ( 472284 calls) PWSCF : 7m 5.04s CPU 4m34.82s WALL This run was terminated on: 4:17: 5 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=