Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:25:34 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 153 150 40 8602 8323 1160 Max 154 151 41 8606 8345 1163 Sum 5519 5419 1457 309741 300005 41807 bravais-lattice index = 14 lattice parameter (alat) = 14.9222 a.u. unit-cell volume = 3103.3557 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 14.922227 celldm(2)= 1.000000 celldm(3)= 1.046159 celldm(4)= 0.212379 celldm(5)= 0.212379 celldm(6)= -0.293733 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.293733 0.955888 0.000000 ) a(3) = ( 0.222182 0.300710 0.977066 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.307288 -0.321971 ) b(2) = ( 0.000000 1.046148 -0.321971 ) b(3) = ( 0.000000 0.000000 1.023472 ) PseudoPot. # 1 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 PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) C 4.00 12.01070 C( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3411575), wk = 0.0740741 k( 3) = ( 0.0000000 0.3487161 -0.1073237), wk = 0.0740741 k( 4) = ( 0.0000000 0.3487161 0.2338337), wk = 0.0740741 k( 5) = ( 0.0000000 0.3487161 -0.4484812), wk = 0.0740741 k( 6) = ( 0.3333333 0.1024294 -0.1073237), wk = 0.0740741 k( 7) = ( 0.3333333 0.1024294 0.2338337), wk = 0.0740741 k( 8) = ( 0.3333333 0.1024294 -0.4484812), wk = 0.0740741 k( 9) = ( 0.3333333 0.4511454 -0.2146475), wk = 0.0740741 k( 10) = ( 0.3333333 0.4511454 0.1265100), wk = 0.0740741 k( 11) = ( 0.3333333 0.4511454 -0.5558049), wk = 0.0740741 k( 12) = ( 0.3333333 -0.2462867 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.2462867 0.3411575), wk = 0.0740741 k( 14) = ( 0.3333333 -0.2462867 -0.3411575), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 309741 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 300005 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.94 Mb ( 2104, 154) NL pseudopotentials 8.48 Mb ( 1052, 528) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.07 Mb ( 8606) G-vector shells 0.06 Mb ( 8216) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 19.78 Mb ( 2104, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 2.48 Mb ( 528, 2, 154) Arrays for rho mixing 2.97 Mb ( 24300, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 127.84683, renormalised to 128.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 16.7 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 56.4 secs total energy = -501.03734970 Ry Harris-Foulkes estimate = -504.39232782 Ry estimated scf accuracy < 4.67280051 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-03, avg # of iterations = 3.4 total cpu time spent up to now is 95.9 secs total energy = -501.42491188 Ry Harris-Foulkes estimate = -503.90799943 Ry estimated scf accuracy < 5.13375322 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-03, avg # of iterations = 3.0 total cpu time spent up to now is 130.5 secs total energy = -502.55030849 Ry Harris-Foulkes estimate = -502.96324236 Ry estimated scf accuracy < 1.02180795 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-04, avg # of iterations = 3.0 total cpu time spent up to now is 163.1 secs total energy = -502.73479576 Ry Harris-Foulkes estimate = -502.75297710 Ry estimated scf accuracy < 0.03962939 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-05, avg # of iterations = 5.9 total cpu time spent up to now is 207.3 secs total energy = -502.74421968 Ry Harris-Foulkes estimate = -502.74673119 Ry estimated scf accuracy < 0.00517628 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-06, avg # of iterations = 4.9 total cpu time spent up to now is 247.6 secs total energy = -502.74523948 Ry Harris-Foulkes estimate = -502.74597812 Ry estimated scf accuracy < 0.00163158 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 2.5 total cpu time spent up to now is 280.7 secs total energy = -502.74560327 Ry Harris-Foulkes estimate = -502.74568461 Ry estimated scf accuracy < 0.00019228 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.0 total cpu time spent up to now is 313.9 secs total energy = -502.74564371 Ry Harris-Foulkes estimate = -502.74564463 Ry estimated scf accuracy < 0.00000373 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-09, avg # of iterations = 4.0 total cpu time spent up to now is 358.6 secs total energy = -502.74564628 Ry Harris-Foulkes estimate = -502.74564644 Ry estimated scf accuracy < 0.00000086 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-10, avg # of iterations = 2.1 total cpu time spent up to now is 392.0 secs total energy = -502.74564645 Ry Harris-Foulkes estimate = -502.74564648 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 3.0 total cpu time spent up to now is 427.4 secs total energy = -502.74564648 Ry Harris-Foulkes estimate = -502.74564650 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-11, avg # of iterations = 3.0 total cpu time spent up to now is 460.7 secs total energy = -502.74564650 Ry Harris-Foulkes estimate = -502.74564650 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-12, avg # of iterations = 3.0 total cpu time spent up to now is 494.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 37425 PWs) bands (ev): -16.7460 -16.7460 -16.6570 -16.6570 -16.6396 -16.6396 -16.6106 -16.6106 -16.1216 -16.1216 -16.1040 -16.1040 -15.6934 -15.6934 -15.6184 -15.6184 -14.8675 -14.8675 -14.8652 -14.8652 -14.8522 -14.8522 -14.8441 -14.8441 -13.8429 -13.8429 -13.8394 -13.8394 -13.8252 -13.8252 -13.8122 -13.8122 -8.3914 -8.3914 -8.3865 -8.3865 -8.3850 -8.3850 -8.3742 -8.3742 -5.0200 -5.0200 -4.9862 -4.9862 -4.7696 -4.7696 -4.5664 -4.5664 -3.9099 -3.9099 -3.8910 -3.8910 -3.7667 -3.7667 -3.5998 -3.5998 -3.5823 -3.5823 -3.4982 -3.4982 -3.4272 -3.4272 -3.1183 -3.1183 -2.9738 -2.9738 -2.8081 -2.8081 -2.8014 -2.8014 -2.6473 -2.6473 -2.5242 -2.5242 -2.5060 -2.5060 -2.3411 -2.3411 -2.2902 -2.2902 -1.1193 -1.1193 -1.0953 -1.0953 -0.9896 -0.9896 -0.9100 -0.9100 -0.8064 -0.8064 -0.8039 -0.8039 -0.7371 -0.7371 -0.6623 -0.6623 -0.6085 -0.6085 -0.5848 -0.5848 -0.5421 -0.5421 -0.4444 -0.4444 -0.4216 -0.4216 -0.3383 -0.3383 -0.2203 -0.2203 -0.1877 -0.1877 0.9911 0.9911 1.2506 1.2506 1.2652 1.2652 1.4026 1.4026 2.0219 2.0219 2.0253 2.0253 2.0305 2.0305 2.2437 2.2437 6.9299 6.9299 7.3717 7.3717 7.5584 7.5584 7.5936 7.5936 7.8026 7.8026 7.9239 7.9239 8.0057 8.0057 8.0964 8.0964 8.1816 8.1816 8.3547 8.3547 8.3678 8.3678 8.4581 8.4581 8.6643 8.6643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3412 ( 37544 PWs) bands (ev): -16.7217 -16.7217 -16.6772 -16.6772 -16.6324 -16.6324 -16.6184 -16.6184 -16.1217 -16.1217 -16.1123 -16.1123 -15.6786 -15.6786 -15.6414 -15.6414 -14.8652 -14.8652 -14.8619 -14.8619 -14.8436 -14.8436 -14.8359 -14.8359 -13.8445 -13.8445 -13.8363 -13.8363 -13.8317 -13.8317 -13.8172 -13.8172 -8.3924 -8.3924 -8.3877 -8.3877 -8.3816 -8.3816 -8.3769 -8.3769 -5.0093 -5.0093 -4.9935 -4.9935 -4.6924 -4.6924 -4.5942 -4.5942 -3.9080 -3.9080 -3.8570 -3.8570 -3.7519 -3.7519 -3.6851 -3.6851 -3.5233 -3.5233 -3.4856 -3.4856 -3.4313 -3.4313 -3.2956 -3.2956 -2.8775 -2.8775 -2.8308 -2.8308 -2.7057 -2.7057 -2.6289 -2.6289 -2.5272 -2.5272 -2.4793 -2.4793 -2.4493 -2.4493 -2.3470 -2.3470 -1.1128 -1.1128 -1.0726 -1.0726 -0.9687 -0.9687 -0.8828 -0.8828 -0.8367 -0.8367 -0.7626 -0.7626 -0.7252 -0.7252 -0.7013 -0.7013 -0.6686 -0.6686 -0.6525 -0.6525 -0.5909 -0.5909 -0.4887 -0.4887 -0.3651 -0.3651 -0.2993 -0.2993 -0.2557 -0.2557 -0.1411 -0.1411 1.1015 1.1015 1.2118 1.2118 1.3395 1.3395 1.3842 1.3842 2.0233 2.0233 2.0273 2.0273 2.0658 2.0658 2.1742 2.1742 7.2586 7.2586 7.4779 7.4779 7.6005 7.6005 7.6280 7.6280 7.7917 7.7917 7.8311 7.8311 7.8548 7.8548 7.9685 7.9685 8.0927 8.0927 8.2688 8.2688 8.3498 8.3498 8.4284 8.4284 8.6741 8.6741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3487-0.1073 ( 37524 PWs) bands (ev): -16.7198 -16.7198 -16.6735 -16.6735 -16.6327 -16.6327 -16.6174 -16.6174 -16.1237 -16.1237 -16.1147 -16.1147 -15.7051 -15.7051 -15.6189 -15.6189 -14.8609 -14.8609 -14.8579 -14.8579 -14.8495 -14.8495 -14.8450 -14.8450 -13.8432 -13.8432 -13.8333 -13.8333 -13.8257 -13.8257 -13.8157 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3487 0.2338 ( 37471 PWs) bands (ev): -16.7106 -16.7106 -16.6643 -16.6643 -16.6359 -16.6359 -16.6290 -16.6290 -16.1260 -16.1260 -16.1218 -16.1218 -15.6810 -15.6810 -15.6442 -15.6442 -14.8673 -14.8673 -14.8556 -14.8556 -14.8485 -14.8485 -14.8315 -14.8315 -13.8454 -13.8454 -13.8354 -13.8354 -13.8228 -13.8228 -13.8180 -13.8180 -8.4023 -8.4023 -8.3879 -8.3879 -8.3792 -8.3792 -8.3763 -8.3763 -5.0010 -5.0010 -4.9838 -4.9838 -4.6932 -4.6932 -4.5866 -4.5866 -3.8804 -3.8804 -3.8015 -3.8015 -3.7443 -3.7443 -3.6004 -3.6004 -3.5461 -3.5461 -3.4653 -3.4653 -3.3965 -3.3965 -3.2592 -3.2592 -2.9463 -2.9463 -2.8919 -2.8919 -2.7804 -2.7804 -2.7181 -2.7181 -2.6023 -2.6023 -2.5040 -2.5040 -2.4725 -2.4725 -2.3829 -2.3829 -1.0477 -1.0477 -1.0279 -1.0279 -0.9991 -0.9991 -0.8940 -0.8940 -0.8462 -0.8462 -0.7608 -0.7608 -0.7341 -0.7341 -0.7103 -0.7103 -0.6542 -0.6542 -0.6311 -0.6311 -0.5734 -0.5734 -0.4371 -0.4371 -0.3930 -0.3930 -0.2880 -0.2880 -0.2321 -0.2321 -0.1821 -0.1821 1.1578 1.1578 1.1901 1.1901 1.3653 1.3653 1.4179 1.4179 1.9639 1.9639 2.0383 2.0383 2.0960 2.0960 2.2171 2.2171 7.3859 7.3859 7.5421 7.5421 7.5664 7.5664 7.7125 7.7125 7.7929 7.7929 7.9207 7.9207 7.9742 7.9742 8.0285 8.0285 8.0869 8.0869 8.2435 8.2435 8.3980 8.3980 8.5387 8.5387 8.6486 8.6486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3487-0.4485 ( 37513 PWs) bands (ev): -16.6925 -16.6925 -16.6843 -16.6843 -16.6393 -16.6393 -16.6236 -16.6236 -16.1266 -16.1266 -16.1210 -16.1210 -15.6889 -15.6889 -15.6396 -15.6396 -14.8637 -14.8637 -14.8549 -14.8549 -14.8448 -14.8448 -14.8336 -14.8336 -13.8425 -13.8425 -13.8382 -13.8382 -13.8246 -13.8246 -13.8195 -13.8195 -8.4003 -8.4003 -8.3850 -8.3850 -8.3819 -8.3819 -8.3781 -8.3781 -5.0037 -5.0037 -4.9797 -4.9797 -4.6804 -4.6804 -4.6055 -4.6055 -3.8762 -3.8762 -3.8075 -3.8075 -3.7109 -3.7109 -3.6696 -3.6696 -3.5677 -3.5677 -3.4894 -3.4894 -3.3243 -3.3243 -3.2517 -3.2517 -2.9379 -2.9379 -2.8558 -2.8558 -2.7670 -2.7670 -2.6948 -2.6948 -2.6306 -2.6306 -2.5218 -2.5218 -2.4424 -2.4424 -2.4154 -2.4154 -1.0935 -1.0935 -1.0194 -1.0194 -0.9535 -0.9535 -0.9195 -0.9195 -0.8696 -0.8696 -0.8073 -0.8073 -0.7441 -0.7441 -0.7036 -0.7036 -0.6710 -0.6710 -0.6053 -0.6053 -0.5610 -0.5610 -0.4530 -0.4530 -0.3554 -0.3554 -0.2901 -0.2901 -0.2622 -0.2622 -0.1516 -0.1516 1.1450 1.1450 1.2954 1.2954 1.3327 1.3327 1.4112 1.4112 1.9603 1.9603 2.0740 2.0740 2.0970 2.0970 2.1553 2.1553 7.5224 7.5224 7.5836 7.5836 7.6659 7.6659 7.6941 7.6941 7.7780 7.7780 7.8129 7.8129 7.8835 7.8835 7.9619 7.9619 8.0681 8.0681 8.2498 8.2498 8.4228 8.4228 8.5214 8.5214 8.7582 8.7583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1024-0.1073 ( 37524 PWs) bands (ev): -16.7198 -16.7198 -16.6735 -16.6735 -16.6327 -16.6327 -16.6174 -16.6174 -16.1237 -16.1237 -16.1147 -16.1147 -15.7051 -15.7051 -15.6189 -15.6189 -14.8609 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8.1502 8.1502 8.2349 8.2349 8.3255 8.3255 8.5537 8.5537 8.6520 8.6520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1024 0.2338 ( 37471 PWs) bands (ev): -16.7106 -16.7106 -16.6643 -16.6643 -16.6359 -16.6359 -16.6290 -16.6290 -16.1260 -16.1260 -16.1218 -16.1218 -15.6810 -15.6810 -15.6442 -15.6442 -14.8673 -14.8673 -14.8556 -14.8556 -14.8485 -14.8485 -14.8315 -14.8315 -13.8454 -13.8454 -13.8354 -13.8354 -13.8228 -13.8228 -13.8180 -13.8180 -8.4023 -8.4023 -8.3879 -8.3879 -8.3792 -8.3792 -8.3763 -8.3763 -5.0010 -5.0010 -4.9838 -4.9838 -4.6932 -4.6932 -4.5866 -4.5866 -3.8804 -3.8804 -3.8015 -3.8015 -3.7443 -3.7443 -3.6004 -3.6004 -3.5461 -3.5461 -3.4653 -3.4653 -3.3965 -3.3965 -3.2592 -3.2592 -2.9463 -2.9463 -2.8919 -2.8919 -2.7804 -2.7804 -2.7181 -2.7181 -2.6023 -2.6023 -2.5040 -2.5040 -2.4725 -2.4725 -2.3829 -2.3829 -1.0477 -1.0477 -1.0279 -1.0279 -0.9991 -0.9991 -0.8941 -0.8941 -0.8462 -0.8462 -0.7608 -0.7608 -0.7341 -0.7341 -0.7103 -0.7103 -0.6542 -0.6542 -0.6311 -0.6311 -0.5734 -0.5734 -0.4371 -0.4371 -0.3930 -0.3930 -0.2880 -0.2880 -0.2321 -0.2321 -0.1821 -0.1821 1.1578 1.1578 1.1901 1.1901 1.3653 1.3653 1.4179 1.4179 1.9639 1.9639 2.0383 2.0383 2.0960 2.0960 2.2171 2.2171 7.3859 7.3859 7.5421 7.5421 7.5664 7.5664 7.7125 7.7125 7.7929 7.7929 7.9207 7.9207 7.9742 7.9742 8.0285 8.0285 8.0869 8.0869 8.2435 8.2435 8.3980 8.3980 8.5387 8.5387 8.6486 8.6486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1024-0.4485 ( 37513 PWs) bands (ev): -16.6925 -16.6925 -16.6843 -16.6843 -16.6393 -16.6393 -16.6236 -16.6236 -16.1266 -16.1266 -16.1210 -16.1210 -15.6889 -15.6889 -15.6396 -15.6396 -14.8637 -14.8637 -14.8549 -14.8549 -14.8448 -14.8448 -14.8336 -14.8336 -13.8425 -13.8425 -13.8383 -13.8383 -13.8246 -13.8246 -13.8195 -13.8195 -8.4003 -8.4003 -8.3850 -8.3850 -8.3819 -8.3819 -8.3781 -8.3781 -5.0037 -5.0037 -4.9797 -4.9797 -4.6804 -4.6804 -4.6055 -4.6055 -3.8762 -3.8762 -3.8075 -3.8075 -3.7109 -3.7109 -3.6696 -3.6696 -3.5677 -3.5677 -3.4894 -3.4894 -3.3243 -3.3243 -3.2517 -3.2517 -2.9379 -2.9379 -2.8558 -2.8558 -2.7670 -2.7670 -2.6948 -2.6948 -2.6306 -2.6306 -2.5218 -2.5218 -2.4424 -2.4424 -2.4154 -2.4154 -1.0935 -1.0935 -1.0194 -1.0194 -0.9535 -0.9535 -0.9195 -0.9195 -0.8696 -0.8696 -0.8073 -0.8073 -0.7442 -0.7442 -0.7036 -0.7036 -0.6710 -0.6710 -0.6053 -0.6053 -0.5610 -0.5610 -0.4530 -0.4530 -0.3554 -0.3554 -0.2901 -0.2901 -0.2622 -0.2622 -0.1516 -0.1516 1.1450 1.1450 1.2954 1.2954 1.3326 1.3326 1.4112 1.4112 1.9603 1.9603 2.0739 2.0739 2.0970 2.0970 2.1553 2.1553 7.5224 7.5224 7.5836 7.5836 7.6659 7.6659 7.6941 7.6941 7.7780 7.7780 7.8129 7.8129 7.8835 7.8835 7.9619 7.9619 8.0681 8.0681 8.2498 8.2498 8.4228 8.4228 8.5213 8.5214 8.7582 8.7583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4511-0.2146 ( 37499 PWs) bands (ev): -16.6973 -16.6973 -16.6834 -16.6834 -16.6335 -16.6335 -16.6173 -16.6173 -16.1313 -16.1313 -16.1216 -16.1216 -15.7168 -15.7168 -15.6196 -15.6196 -14.8605 -14.8605 -14.8567 -14.8567 -14.8431 -14.8431 -14.8375 -14.8375 -13.8427 -13.8427 -13.8361 -13.8361 -13.8208 -13.8208 -13.8169 -13.8169 -8.3977 -8.3977 -8.3909 -8.3909 -8.3847 -8.3847 -8.3760 -8.3760 -5.0043 -5.0043 -4.9645 -4.9645 -4.7516 -4.7516 -4.5850 -4.5850 -3.8023 -3.8023 -3.7661 -3.7661 -3.7432 -3.7432 -3.6756 -3.6756 -3.5530 -3.5530 -3.5092 -3.5092 -3.2562 -3.2562 -3.1136 -3.1136 -2.9690 -2.9690 -2.8846 -2.8846 -2.8516 -2.8516 -2.7349 -2.7349 -2.6507 -2.6507 -2.5514 -2.5514 -2.4618 -2.4618 -2.4380 -2.4380 -1.1023 -1.1023 -1.0478 -1.0478 -1.0457 -1.0457 -0.9703 -0.9703 -0.8904 -0.8904 -0.8638 -0.8638 -0.7175 -0.7175 -0.6470 -0.6470 -0.6135 -0.6135 -0.5553 -0.5553 -0.5350 -0.5350 -0.4776 -0.4776 -0.3380 -0.3380 -0.2749 -0.2749 -0.2405 -0.2405 -0.1778 -0.1778 1.2462 1.2462 1.2904 1.2904 1.3444 1.3444 1.4381 1.4381 1.9295 1.9295 2.0572 2.0572 2.1191 2.1191 2.1818 2.1818 7.4888 7.4888 7.5655 7.5655 7.6699 7.6699 7.7639 7.7639 7.8549 7.8549 7.8828 7.8828 7.8908 7.8908 8.0367 8.0367 8.1042 8.1042 8.2399 8.2399 8.3299 8.3299 8.5010 8.5010 8.5956 8.5956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4511 0.1265 ( 37518 PWs) bands (ev): -16.6875 -16.6875 -16.6783 -16.6783 -16.6389 -16.6389 -16.6235 -16.6235 -16.1342 -16.1342 -16.1288 -16.1288 -15.6840 -15.6840 -15.6471 -15.6471 -14.8581 -14.8581 -14.8569 -14.8569 -14.8503 -14.8503 -14.8335 -14.8335 -13.8450 -13.8450 -13.8247 -13.8247 -13.8230 -13.8230 -13.8210 -13.8210 -8.3981 -8.3981 -8.3862 -8.3862 -8.3858 -8.3858 -8.3830 -8.3830 -4.9937 -4.9937 -4.9679 -4.9679 -4.6834 -4.6834 -4.5850 -4.5850 -3.8239 -3.8239 -3.7565 -3.7565 -3.6822 -3.6822 -3.6380 -3.6380 -3.5212 -3.5212 -3.4552 -3.4552 -3.3688 -3.3688 -3.2175 -3.2175 -3.0581 -3.0581 -2.9690 -2.9690 -2.8328 -2.8328 -2.7763 -2.7763 -2.6442 -2.6442 -2.5156 -2.5156 -2.4994 -2.4994 -2.4225 -2.4225 -1.0889 -1.0889 -1.0185 -1.0185 -0.9348 -0.9348 -0.8907 -0.8907 -0.8487 -0.8487 -0.7923 -0.7923 -0.7382 -0.7382 -0.6856 -0.6856 -0.6261 -0.6261 -0.5915 -0.5915 -0.4931 -0.4931 -0.4598 -0.4598 -0.4382 -0.4382 -0.2744 -0.2744 -0.2352 -0.2352 -0.2101 -0.2101 1.1852 1.1852 1.2260 1.2260 1.3745 1.3745 1.4402 1.4402 2.0291 2.0291 2.0466 2.0466 2.0983 2.0983 2.1549 2.1549 7.5645 7.5645 7.6401 7.6401 7.6951 7.6951 7.7277 7.7277 7.8033 7.8033 7.8355 7.8355 7.9733 7.9733 7.9760 7.9760 8.1519 8.1519 8.3009 8.3009 8.3915 8.3915 8.7143 8.7144 8.7607 8.7607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4511-0.5558 ( 37472 PWs) bands (ev): -16.6928 -16.6928 -16.6660 -16.6660 -16.6363 -16.6363 -16.6323 -16.6323 -16.1337 -16.1337 -16.1290 -16.1290 -15.6993 -15.6993 -15.6385 -15.6385 -14.8599 -14.8599 -14.8533 -14.8533 -14.8444 -14.8444 -14.8298 -14.8298 -13.8437 -13.8437 -13.8363 -13.8363 -13.8203 -13.8203 -13.8198 -13.8198 -8.4053 -8.4053 -8.3919 -8.3919 -8.3796 -8.3796 -8.3751 -8.3751 -4.9944 -4.9944 -4.9760 -4.9760 -4.6686 -4.6686 -4.6033 -4.6033 -3.8466 -3.8466 -3.7654 -3.7654 -3.6898 -3.6898 -3.6355 -3.6355 -3.5199 -3.5199 -3.4714 -3.4714 -3.3121 -3.3121 -3.1966 -3.1966 -3.0119 -3.0119 -2.9482 -2.9482 -2.8120 -2.8120 -2.7578 -2.7578 -2.6778 -2.6778 -2.5702 -2.5702 -2.4967 -2.4967 -2.4024 -2.4024 -1.0836 -1.0836 -1.0551 -1.0551 -0.9709 -0.9709 -0.9252 -0.9252 -0.8955 -0.8955 -0.8056 -0.8056 -0.7250 -0.7250 -0.6880 -0.6880 -0.6722 -0.6722 -0.6081 -0.6081 -0.5457 -0.5457 -0.3984 -0.3984 -0.3563 -0.3563 -0.3299 -0.3299 -0.2164 -0.2164 -0.1679 -0.1679 1.1980 1.1980 1.3424 1.3424 1.3706 1.3706 1.4299 1.4299 1.9254 1.9254 2.0329 2.0329 2.1399 2.1399 2.2053 2.2053 7.5664 7.5664 7.6581 7.6581 7.6758 7.6758 7.7178 7.7178 7.7214 7.7214 7.7738 7.7738 7.9784 7.9784 8.0401 8.0401 8.2100 8.2100 8.2371 8.2371 8.4859 8.4859 8.5449 8.5449 8.6030 8.6030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2463 0.0000 ( 37494 PWs) bands (ev): -16.7202 -16.7202 -16.6567 -16.6567 -16.6428 -16.6428 -16.6099 -16.6099 -16.1366 -16.1366 -16.1175 -16.1175 -15.7171 -15.7171 -15.6198 -15.6198 -14.8634 -14.8634 -14.8611 -14.8611 -14.8382 -14.8382 -14.8355 -14.8355 -13.8397 -13.8397 -13.8380 -13.8380 -13.8220 -13.8220 -13.8168 -13.8168 -8.3974 -8.3974 -8.3962 -8.3962 -8.3822 -8.3822 -8.3734 -8.3734 -5.0034 -5.0034 -4.9736 -4.9736 -4.7505 -4.7505 -4.5762 -4.5762 -3.8609 -3.8609 -3.7848 -3.7848 -3.6737 -3.6737 -3.6477 -3.6477 -3.5617 -3.5617 -3.4501 -3.4501 -3.2320 -3.2320 -3.1472 -3.1472 -3.0591 -3.0591 -2.9344 -2.9344 -2.8008 -2.8008 -2.7343 -2.7343 -2.6372 -2.6372 -2.6069 -2.6069 -2.4376 -2.4376 -2.3832 -2.3832 -1.1150 -1.1150 -1.0959 -1.0959 -1.0498 -1.0498 -1.0259 -1.0259 -0.8349 -0.8349 -0.7644 -0.7644 -0.7214 -0.7214 -0.6521 -0.6521 -0.6231 -0.6231 -0.6100 -0.6100 -0.5629 -0.5629 -0.4264 -0.4264 -0.3145 -0.3145 -0.2988 -0.2988 -0.2210 -0.2210 -0.2011 -0.2011 1.2465 1.2465 1.3078 1.3078 1.3290 1.3290 1.4524 1.4524 1.9337 1.9337 1.9866 1.9866 2.1365 2.1365 2.2345 2.2345 7.3318 7.3318 7.5792 7.5792 7.6835 7.6835 7.6920 7.6920 7.8020 7.8020 7.8447 7.8447 7.9750 7.9750 7.9829 7.9829 8.1070 8.1070 8.2364 8.2364 8.3495 8.3495 8.5804 8.5804 8.6117 8.6117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2463 0.3412 ( 37508 PWs) bands (ev): -16.7018 -16.7018 -16.6703 -16.6703 -16.6350 -16.6350 -16.6192 -16.6192 -16.1370 -16.1370 -16.1270 -16.1270 -15.6917 -15.6917 -15.6430 -15.6430 -14.8613 -14.8613 -14.8556 -14.8556 -14.8400 -14.8400 -14.8362 -14.8362 -13.8379 -13.8379 -13.8358 -13.8358 -13.8242 -13.8242 -13.8189 -13.8189 -8.3957 -8.3957 -8.3906 -8.3906 -8.3860 -8.3860 -8.3802 -8.3802 -4.9925 -4.9925 -4.9759 -4.9759 -4.6754 -4.6754 -4.5898 -4.5898 -3.8228 -3.8228 -3.7691 -3.7691 -3.6888 -3.6888 -3.6355 -3.6355 -3.5157 -3.5157 -3.4357 -3.4357 -3.3423 -3.3423 -3.2413 -3.2413 -3.0505 -3.0505 -2.9675 -2.9675 -2.8319 -2.8319 -2.8039 -2.8039 -2.6087 -2.6087 -2.5607 -2.5607 -2.4511 -2.4511 -2.4139 -2.4139 -1.1340 -1.1340 -1.0744 -1.0744 -0.9533 -0.9533 -0.9073 -0.9073 -0.8354 -0.8354 -0.7596 -0.7596 -0.7150 -0.7150 -0.6821 -0.6821 -0.6351 -0.6351 -0.6166 -0.6166 -0.5144 -0.5144 -0.4210 -0.4210 -0.4026 -0.4026 -0.3254 -0.3254 -0.2409 -0.2409 -0.1813 -0.1813 1.2056 1.2056 1.2687 1.2687 1.3995 1.3995 1.4185 1.4185 2.0015 2.0015 2.0366 2.0366 2.1033 2.1033 2.1669 2.1669 7.5397 7.5397 7.6229 7.6229 7.6855 7.6855 7.7621 7.7621 7.7799 7.7799 7.8422 7.8422 7.9454 7.9454 8.0119 8.0119 8.1517 8.1517 8.2283 8.2283 8.3413 8.3413 8.5820 8.5820 8.6548 8.6548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2463-0.3412 ( 37508 PWs) bands (ev): -16.7018 -16.7018 -16.6703 -16.6703 -16.6350 -16.6350 -16.6192 -16.6192 -16.1370 -16.1370 -16.1270 -16.1270 -15.6917 -15.6917 -15.6430 -15.6430 -14.8613 -14.8613 -14.8556 -14.8556 -14.8400 -14.8400 -14.8362 -14.8362 -13.8379 -13.8379 -13.8358 -13.8358 -13.8243 -13.8243 -13.8189 -13.8189 -8.3957 -8.3957 -8.3906 -8.3906 -8.3860 -8.3860 -8.3802 -8.3802 -4.9925 -4.9925 -4.9759 -4.9759 -4.6754 -4.6754 -4.5898 -4.5898 -3.8228 -3.8228 -3.7691 -3.7691 -3.6888 -3.6888 -3.6355 -3.6355 -3.5157 -3.5157 -3.4357 -3.4357 -3.3423 -3.3423 -3.2413 -3.2413 -3.0505 -3.0505 -2.9675 -2.9675 -2.8319 -2.8319 -2.8039 -2.8039 -2.6087 -2.6087 -2.5607 -2.5607 -2.4511 -2.4511 -2.4139 -2.4139 -1.1340 -1.1340 -1.0744 -1.0744 -0.9533 -0.9533 -0.9073 -0.9073 -0.8354 -0.8354 -0.7596 -0.7596 -0.7150 -0.7150 -0.6821 -0.6821 -0.6351 -0.6351 -0.6166 -0.6166 -0.5144 -0.5144 -0.4210 -0.4210 -0.4026 -0.4026 -0.3254 -0.3254 -0.2409 -0.2409 -0.1813 -0.1813 1.2056 1.2056 1.2687 1.2687 1.3995 1.3995 1.4185 1.4185 2.0015 2.0015 2.0366 2.0366 2.1033 2.1033 2.1669 2.1669 7.5397 7.5397 7.6229 7.6229 7.6855 7.6855 7.7621 7.7621 7.7799 7.7799 7.8422 7.8422 7.9454 7.9454 8.0119 8.0119 8.1517 8.1517 8.2283 8.2283 8.3413 8.3413 8.5820 8.5820 8.6548 8.6548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5927 ev ! total energy = -502.74564650 Ry Harris-Foulkes estimate = -502.74564650 Ry estimated scf accuracy < 6.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -221.14866439 Ry hartree contribution = 160.36773654 Ry xc contribution = -131.01161737 Ry ewald contribution = -310.95310129 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file CsC2N3.save init_run : 21.58s CPU 15.77s WALL ( 1 calls) electrons : 669.23s CPU 477.54s WALL ( 1 calls) Called by init_run: wfcinit : 18.59s CPU 13.50s WALL ( 1 calls) potinit : 0.44s CPU 0.41s WALL ( 1 calls) Called by electrons: c_bands : 509.35s CPU 391.74s WALL ( 13 calls) sum_band : 145.28s CPU 75.73s WALL ( 13 calls) v_of_rho : 0.55s CPU 0.29s WALL ( 14 calls) v_h : 0.05s CPU 0.02s WALL ( 14 calls) v_xc : 0.50s CPU 0.27s WALL ( 14 calls) newd : 14.06s CPU 9.82s WALL ( 14 calls) mix_rho : 0.61s CPU 0.34s WALL ( 13 calls) Called by c_bands: init_us_2 : 4.35s CPU 2.27s WALL ( 378 calls) cegterg : 447.76s CPU 360.04s WALL ( 182 calls) Called by sum_band: sum_band:bec : 2.20s CPU 1.34s WALL ( 182 calls) addusdens : 1.24s CPU 0.86s WALL ( 13 calls) Called by *egterg: h_psi : 334.65s CPU 246.98s WALL ( 795 calls) s_psi : 24.78s CPU 24.56s WALL ( 795 calls) g_psi : 0.85s CPU 0.91s WALL ( 599 calls) cdiaghg : 32.89s CPU 33.36s WALL ( 781 calls) cegterg:over : 22.40s CPU 22.39s WALL ( 599 calls) cegterg:upda : 20.91s CPU 21.18s WALL ( 599 calls) cegterg:last : 7.14s CPU 7.14s WALL ( 182 calls) cdiaghg:chol : 2.00s CPU 2.12s WALL ( 781 calls) cdiaghg:inve : 1.63s CPU 1.64s WALL ( 781 calls) cdiaghg:para : 2.82s CPU 2.96s WALL ( 1562 calls) Called by h_psi: h_psi:vloc : 273.14s CPU 186.05s WALL ( 795 calls) h_psi:vnl : 58.69s CPU 58.74s WALL ( 795 calls) add_vuspsi : 30.42s CPU 30.54s WALL ( 795 calls) General routines calbec : 57.67s CPU 43.10s WALL ( 977 calls) fft : 1.17s CPU 0.63s WALL ( 418 calls) ffts : 0.26s CPU 0.13s WALL ( 108 calls) fftw : 362.51s CPU 227.96s WALL ( 367876 calls) interpolate : 0.54s CPU 0.29s WALL ( 108 calls) Parallel routines fft_scatter : 75.59s CPU 60.43s WALL ( 368402 calls) PWSCF : 11m42.43s CPU 8m36.26s WALL This run was terminated on: 0:34:11 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=