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 82 46 13 4431 1855 278 Max 83 47 14 4434 1891 283 Sum 2957 1661 471 159541 67293 10093 bravais-lattice index = 14 lattice parameter (alat) = 10.2457 a.u. unit-cell volume = 1597.6141 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 46.0000 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)= 10.245716 celldm(2)= 1.135527 celldm(3)= 1.406821 celldm(4)= 0.195501 celldm(5)= 0.146204 celldm(6)= 0.305380 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.346767 1.081284 0.000000 ) a(3) = ( 0.205683 0.222870 1.373742 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.320699 -0.097695 ) b(2) = ( 0.000000 0.924827 -0.150040 ) b(3) = ( 0.000000 0.000000 0.727939 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 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 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 H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 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= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2426462), wk = 0.0416667 k( 3) = ( 0.0000000 0.2312067 -0.0375100), wk = 0.0416667 k( 4) = ( 0.0000000 0.2312067 0.2051362), wk = 0.0416667 k( 5) = ( 0.0000000 0.2312067 -0.2801562), wk = 0.0416667 k( 6) = ( 0.0000000 -0.4624134 0.0750200), wk = 0.0208333 k( 7) = ( 0.0000000 -0.4624134 0.3176662), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0801748 -0.0244239), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0801748 0.2182223), wk = 0.0416667 k( 10) = ( 0.2500000 -0.0801748 -0.2670701), wk = 0.0416667 k( 11) = ( 0.2500000 0.1510319 -0.0619339), wk = 0.0416667 k( 12) = ( 0.2500000 0.1510319 0.1807123), wk = 0.0416667 k( 13) = ( 0.2500000 0.1510319 -0.3045801), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5425881 0.0505961), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5425881 0.2932423), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5425881 -0.1920501), wk = 0.0416667 k( 17) = ( 0.2500000 -0.3113815 0.0130861), wk = 0.0416667 k( 18) = ( 0.2500000 -0.3113815 0.2557323), wk = 0.0416667 k( 19) = ( 0.2500000 -0.3113815 -0.2295601), wk = 0.0416667 k( 20) = ( -0.5000000 0.1603496 0.0488477), wk = 0.0208333 k( 21) = ( -0.5000000 0.1603496 0.2914939), wk = 0.0416667 k( 22) = ( -0.5000000 0.3915562 0.0113377), wk = 0.0416667 k( 23) = ( -0.5000000 0.3915562 0.2539839), wk = 0.0416667 k( 24) = ( -0.5000000 0.3915562 -0.2313084), wk = 0.0416667 k( 25) = ( -0.5000000 -0.3020638 0.1238677), wk = 0.0208333 k( 26) = ( -0.5000000 -0.3020638 0.3665139), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 159541 G-vectors FFT dimensions: ( 60, 72, 90) Smooth grid: 67293 G-vectors FFT dimensions: ( 45, 54, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 492, 76) NL pseudopotentials 0.72 Mb ( 246, 192) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.03 Mb ( 4433) G-vector shells 0.03 Mb ( 4393) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.28 Mb ( 492, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.45 Mb ( 192, 2, 76) Arrays for rho mixing 1.58 Mb ( 12960, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 63.99953, renormalised to 64.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 15.0 secs total energy = -193.88570566 Ry Harris-Foulkes estimate = -196.26420949 Ry estimated scf accuracy < 3.70450914 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-03, avg # of iterations = 2.0 total cpu time spent up to now is 23.7 secs total energy = -194.50393485 Ry Harris-Foulkes estimate = -195.27106841 Ry estimated scf accuracy < 1.33302798 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 2.0 total cpu time spent up to now is 31.7 secs total energy = -194.77531667 Ry Harris-Foulkes estimate = -195.00764499 Ry estimated scf accuracy < 0.54062920 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-04, avg # of iterations = 2.0 total cpu time spent up to now is 38.9 secs total energy = -194.88411836 Ry Harris-Foulkes estimate = -194.90220235 Ry estimated scf accuracy < 0.04305472 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-05, avg # of iterations = 3.0 total cpu time spent up to now is 47.0 secs total energy = -194.89257331 Ry Harris-Foulkes estimate = -194.89459495 Ry estimated scf accuracy < 0.00372942 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-06, avg # of iterations = 3.7 total cpu time spent up to now is 55.9 secs total energy = -194.89345007 Ry Harris-Foulkes estimate = -194.89355504 Ry estimated scf accuracy < 0.00020160 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-07, avg # of iterations = 3.0 total cpu time spent up to now is 64.3 secs total energy = -194.89350457 Ry Harris-Foulkes estimate = -194.89351477 Ry estimated scf accuracy < 0.00002552 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-08, avg # of iterations = 2.0 total cpu time spent up to now is 71.7 secs total energy = -194.89350987 Ry Harris-Foulkes estimate = -194.89350995 Ry estimated scf accuracy < 0.00000056 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-10, avg # of iterations = 3.0 total cpu time spent up to now is 80.2 secs total energy = -194.89351001 Ry Harris-Foulkes estimate = -194.89351001 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-11, avg # of iterations = 2.0 total cpu time spent up to now is 88.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8389 PWs) bands (ev): -21.2666 -21.2666 -17.4104 -17.4104 -17.3188 -17.3188 -16.1419 -16.1419 -15.1285 -15.1285 -12.6810 -12.6810 -12.6247 -12.6247 -12.0283 -12.0283 -10.7057 -10.7057 -10.1300 -10.1300 -8.5157 -8.5157 -6.7088 -6.7088 -6.5489 -6.5489 -6.3881 -6.3881 -5.7109 -5.7109 -5.5297 -5.5297 -4.9966 -4.9966 -4.9473 -4.9473 -4.6263 -4.6263 -4.6110 -4.6110 -4.2987 -4.2987 -4.0132 -4.0132 -3.9225 -3.9225 -3.8922 -3.8922 -3.5305 -3.5305 -3.3322 -3.3322 -3.1525 -3.1525 -3.0619 -3.0619 -2.6217 -2.6217 -2.5206 -2.5206 -2.2004 -2.2004 -0.3627 -0.3627 2.8695 2.8695 4.8647 4.8647 5.0782 5.0782 5.3221 5.3221 5.4299 5.4299 5.8897 5.8897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2426 ( 8405 PWs) bands (ev): -21.2662 -21.2662 -17.4443 -17.4443 -17.2875 -17.2875 -16.1504 -16.1504 -15.0924 -15.0924 -12.6939 -12.6939 -12.6316 -12.6316 -12.1132 -12.1132 -10.6186 -10.6186 -10.1243 -10.1243 -8.4844 -8.4844 -6.7637 -6.7637 -6.5025 -6.5025 -6.3188 -6.3188 -5.7678 -5.7678 -5.6061 -5.6061 -5.0327 -5.0327 -4.9627 -4.9627 -4.7704 -4.7704 -4.5313 -4.5313 -4.2575 -4.2575 -3.9718 -3.9718 -3.9252 -3.9252 -3.8862 -3.8862 -3.4979 -3.4979 -3.3056 -3.3056 -3.2229 -3.2229 -2.8897 -2.8897 -2.6609 -2.6609 -2.5212 -2.5212 -2.2614 -2.2614 -0.3590 -0.3590 2.8384 2.8384 4.6237 4.6237 5.2572 5.2572 5.3714 5.3714 5.4752 5.4752 6.0929 6.0929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2312-0.0375 ( 8428 PWs) bands (ev): -21.2659 -21.2659 -17.4050 -17.4050 -17.3145 -17.3145 -16.1667 -16.1667 -15.1119 -15.1119 -12.6809 -12.6809 -12.6356 -12.6356 -12.0814 -12.0814 -10.6227 -10.6227 -10.1374 -10.1374 -8.5055 -8.5055 -6.6895 -6.6895 -6.5107 -6.5107 -6.3462 -6.3462 -5.7204 -5.7204 -5.5022 -5.5022 -5.0521 -5.0521 -5.0198 -5.0198 -4.8008 -4.8008 -4.5834 -4.5834 -4.3102 -4.3102 -4.1680 -4.1680 -3.9189 -3.9189 -3.8187 -3.8187 -3.4523 -3.4523 -3.2194 -3.2194 -3.0587 -3.0587 -2.9691 -2.9691 -2.6835 -2.6835 -2.5291 -2.5291 -2.2588 -2.2588 -0.3389 -0.3389 2.8486 2.8486 4.8423 4.8423 5.0815 5.0815 5.1857 5.1857 5.2521 5.2521 6.0827 6.0827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2312 0.2051 ( 8403 PWs) bands (ev): -21.2657 -21.2657 -17.4364 -17.4364 -17.2844 -17.2844 -16.1565 -16.1565 -15.1247 -15.1247 -12.7065 -12.7065 -12.6147 -12.6147 -12.0577 -12.0577 -10.6476 -10.6476 -10.1275 -10.1275 -8.5038 -8.5038 -6.7594 -6.7594 -6.4777 -6.4777 -6.3321 -6.3321 -5.7007 -5.7007 -5.6104 -5.6104 -5.0769 -5.0769 -4.9321 -4.9321 -4.7083 -4.7083 -4.4899 -4.4899 -4.2670 -4.2670 -4.1380 -4.1380 -4.0558 -4.0558 -3.8910 -3.8910 -3.4368 -3.4368 -3.2690 -3.2690 -3.0552 -3.0552 -2.8203 -2.8203 -2.6583 -2.6583 -2.5988 -2.5988 -2.3462 -2.3462 -0.3443 -0.3443 2.8300 2.8300 4.6351 4.6351 5.1147 5.1147 5.1975 5.1975 5.4617 5.4617 6.2174 6.2174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2312-0.2802 ( 8408 PWs) bands (ev): -21.2656 -21.2656 -17.4383 -17.4383 -17.2835 -17.2835 -16.1698 -16.1698 -15.0890 -15.0890 -12.7286 -12.7286 -12.6010 -12.6010 -12.1364 -12.1364 -10.5673 -10.5673 -10.1318 -10.1318 -8.4826 -8.4826 -6.7480 -6.7480 -6.4468 -6.4468 -6.3273 -6.3273 -5.7328 -5.7328 -5.5945 -5.5945 -5.1140 -5.1140 -4.9224 -4.9224 -4.8886 -4.8886 -4.5735 -4.5735 -4.2891 -4.2891 -4.1465 -4.1465 -3.8890 -3.8890 -3.8184 -3.8184 -3.4274 -3.4274 -3.2309 -3.2309 -3.0393 -3.0393 -2.9070 -2.9070 -2.6806 -2.6806 -2.5349 -2.5349 -2.3337 -2.3337 -0.3388 -0.3388 2.8177 2.8177 4.6450 4.6450 5.1004 5.1004 5.2170 5.2170 5.4382 5.4382 6.3347 6.3347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4624 0.0750 ( 8412 PWs) bands (ev): -21.2653 -21.2653 -17.3994 -17.3994 -17.3102 -17.3102 -16.1910 -16.1910 -15.0960 -15.0960 -12.6779 -12.6779 -12.6493 -12.6493 -12.1300 -12.1300 -10.5403 -10.5403 -10.1483 -10.1483 -8.4950 -8.4950 -6.6683 -6.6683 -6.4316 -6.4316 -6.3669 -6.3669 -5.6838 -5.6838 -5.4775 -5.4775 -5.1233 -5.1233 -5.0993 -5.0993 -4.9223 -4.9223 -4.5370 -4.5370 -4.4135 -4.4135 -4.2591 -4.2591 -3.9036 -3.9036 -3.7201 -3.7201 -3.3723 -3.3723 -3.2220 -3.2220 -2.8956 -2.8956 -2.8902 -2.8902 -2.7416 -2.7416 -2.5791 -2.5791 -2.3029 -2.3029 -0.3142 -0.3142 2.8222 2.8222 4.8328 4.8328 5.0421 5.0421 5.0947 5.0947 5.1261 5.1261 6.6170 6.6550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4624 0.3177 ( 8394 PWs) bands (ev): -21.2651 -21.2651 -17.4303 -17.4303 -17.2803 -17.2803 -16.1761 -16.1761 -15.1211 -15.1211 -12.7361 -12.7361 -12.5895 -12.5895 -12.0819 -12.0819 -10.5955 -10.5955 -10.1344 -10.1344 -8.5013 -8.5013 -6.7479 -6.7479 -6.4366 -6.4366 -6.3174 -6.3174 -5.6865 -5.6865 -5.5858 -5.5858 -5.1312 -5.1312 -4.9384 -4.9384 -4.7928 -4.7928 -4.5101 -4.5101 -4.3961 -4.3961 -4.2563 -4.2563 -3.9231 -3.9231 -3.8586 -3.8586 -3.3596 -3.3596 -3.1973 -3.1973 -2.9522 -2.9522 -2.7945 -2.7945 -2.6959 -2.6959 -2.6215 -2.6215 -2.4116 -2.4116 -0.3224 -0.3224 2.8016 2.8016 4.6694 4.6694 4.9894 4.9894 5.0693 5.0693 5.4235 5.4235 6.5981 6.5981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0802-0.0244 ( 8429 PWs) bands (ev): -21.2653 -21.2653 -17.4271 -17.4271 -17.2925 -17.2925 -16.1375 -16.1375 -15.1293 -15.1293 -12.7263 -12.7263 -12.6778 -12.6778 -12.0037 -12.0037 -10.6552 -10.6552 -10.1133 -10.1133 -8.5333 -8.5333 -6.7763 -6.7763 -6.5977 -6.5977 -6.3526 -6.3526 -5.7490 -5.7490 -5.5001 -5.5001 -5.0165 -5.0165 -4.8438 -4.8438 -4.6524 -4.6524 -4.5720 -4.5720 -4.2905 -4.2905 -4.1181 -4.1181 -4.0166 -4.0166 -3.8583 -3.8583 -3.4174 -3.4174 -3.2937 -3.2937 -3.0725 -3.0725 -2.8722 -2.8722 -2.6277 -2.6277 -2.5857 -2.5857 -2.3130 -2.3130 -0.3129 -0.3129 2.8754 2.8754 4.7854 4.7854 5.1366 5.1366 5.2540 5.2540 5.3772 5.3772 6.0577 6.0577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0802 0.2182 ( 8444 PWs) bands (ev): -21.2651 -21.2651 -17.4146 -17.4146 -17.3078 -17.3078 -16.1568 -16.1568 -15.0806 -15.0806 -12.7313 -12.7313 -12.6852 -12.6852 -12.0895 -12.0895 -10.5792 -10.5792 -10.1201 -10.1201 -8.4789 -8.4789 -6.8027 -6.8027 -6.5683 -6.5683 -6.2930 -6.2930 -5.8069 -5.8069 -5.5480 -5.5480 -5.0365 -5.0365 -4.8852 -4.8852 -4.7304 -4.7304 -4.7181 -4.7181 -4.2161 -4.2161 -4.1277 -4.1277 -3.8782 -3.8782 -3.8090 -3.8090 -3.3969 -3.3969 -3.2110 -3.2110 -3.0263 -3.0263 -2.9745 -2.9745 -2.6302 -2.6302 -2.5223 -2.5223 -2.3998 -2.3998 -0.3079 -0.3079 2.8500 2.8500 4.8513 4.8513 5.0709 5.0709 5.2140 5.2140 5.3621 5.3621 6.3719 6.3719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0802-0.2671 ( 8419 PWs) bands (ev): -21.2650 -21.2650 -17.4450 -17.4450 -17.2773 -17.2773 -16.1488 -16.1488 -15.0898 -15.0898 -12.7472 -12.7472 -12.6762 -12.6762 -12.0862 -12.0862 -10.5727 -10.5727 -10.1112 -10.1112 -8.4957 -8.4957 -6.8065 -6.8065 -6.5467 -6.5467 -6.2837 -6.2837 -5.8427 -5.8427 -5.5484 -5.5484 -5.0114 -5.0114 -4.9413 -4.9413 -4.7921 -4.7921 -4.5483 -4.5483 -4.2249 -4.2249 -4.1245 -4.1245 -3.8951 -3.8951 -3.8657 -3.8657 -3.4116 -3.4116 -3.2746 -3.2746 -3.0473 -3.0473 -2.8162 -2.8162 -2.6966 -2.6966 -2.5447 -2.5447 -2.3395 -2.3395 -0.3080 -0.3080 2.8384 2.8384 4.6642 4.6642 5.2150 5.2150 5.2962 5.2962 5.4185 5.4185 6.1970 6.1970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1510-0.0619 ( 8426 PWs) bands (ev): -21.2648 -21.2648 -17.4279 -17.4279 -17.2912 -17.2912 -16.1486 -16.1486 -15.1022 -15.1022 -12.7317 -12.7317 -12.6866 -12.6866 -12.0584 -12.0584 -10.5987 -10.5987 -10.1521 -10.1521 -8.5364 -8.5364 -6.7380 -6.7380 -6.5306 -6.5306 -6.3318 -6.3318 -5.7622 -5.7622 -5.4774 -5.4774 -4.9755 -4.9755 -4.8891 -4.8891 -4.7011 -4.7011 -4.5557 -4.5557 -4.2757 -4.2757 -3.9925 -3.9925 -3.9360 -3.9360 -3.8293 -3.8293 -3.4085 -3.4085 -3.2915 -3.2915 -3.2360 -3.2360 -2.9267 -2.9267 -2.7400 -2.7400 -2.5665 -2.5665 -2.4088 -2.4088 -0.3230 -0.3230 2.8584 2.8584 4.7440 4.7440 5.2702 5.2702 5.3881 5.3881 5.4734 5.4734 6.1577 6.1577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1510 0.1807 ( 8397 PWs) bands (ev): -21.2647 -21.2647 -17.4129 -17.4129 -17.3078 -17.3078 -16.1496 -16.1496 -15.1013 -15.1013 -12.7581 -12.7581 -12.6590 -12.6590 -12.0361 -12.0361 -10.6332 -10.6332 -10.1549 -10.1549 -8.5070 -8.5070 -6.8054 -6.8054 -6.5213 -6.5213 -6.3112 -6.3112 -5.7251 -5.7251 -5.5751 -5.5751 -4.9510 -4.9510 -4.8774 -4.8774 -4.6348 -4.6348 -4.4987 -4.4987 -4.2327 -4.2327 -4.0191 -4.0191 -3.9602 -3.9602 -3.8403 -3.8403 -3.4565 -3.4565 -3.2533 -3.2533 -3.1725 -3.1725 -2.9911 -2.9911 -2.6962 -2.6962 -2.5481 -2.5481 -2.5346 -2.5346 -0.3302 -0.3302 2.8653 2.8653 4.8525 4.8525 5.0941 5.0941 5.4368 5.4368 5.4472 5.4472 6.3099 6.3099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1510-0.3046 ( 8415 PWs) bands (ev): -21.2645 -21.2645 -17.4446 -17.4446 -17.2769 -17.2769 -16.1548 -16.1548 -15.0755 -15.0755 -12.7845 -12.7845 -12.6433 -12.6433 -12.1153 -12.1153 -10.5481 -10.5481 -10.1500 -10.1500 -8.5041 -8.5041 -6.7949 -6.7949 -6.4949 -6.4949 -6.2689 -6.2689 -5.7963 -5.7963 -5.5415 -5.5415 -5.0077 -5.0077 -4.9674 -4.9674 -4.6615 -4.6615 -4.5399 -4.5399 -4.2237 -4.2237 -3.9999 -3.9999 -3.9382 -3.9382 -3.8538 -3.8538 -3.4248 -3.4248 -3.2467 -3.2467 -3.2274 -3.2274 -2.7866 -2.7866 -2.7237 -2.7237 -2.6566 -2.6566 -2.4495 -2.4495 -0.3238 -0.3238 2.8272 2.8272 4.6413 4.6413 5.3444 5.3444 5.4079 5.4079 5.5337 5.5337 6.3616 6.3616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5426 0.0506 ( 8429 PWs) bands (ev): -21.2641 -21.2641 -17.4221 -17.4221 -17.2874 -17.2874 -16.1729 -16.1729 -15.0862 -15.0862 -12.7313 -12.7313 -12.6976 -12.6976 -12.1061 -12.1061 -10.5196 -10.5196 -10.1611 -10.1611 -8.5278 -8.5278 -6.7134 -6.7134 -6.4699 -6.4699 -6.3273 -6.3273 -5.7258 -5.7258 -5.4419 -5.4419 -5.0530 -5.0530 -4.9769 -4.9769 -4.8765 -4.8765 -4.4983 -4.4983 -4.2730 -4.2730 -4.2037 -4.2037 -3.9505 -3.9505 -3.7318 -3.7318 -3.3294 -3.3294 -3.2199 -3.2199 -3.0455 -3.0455 -2.9010 -2.9010 -2.7928 -2.7928 -2.6049 -2.6049 -2.4275 -2.4275 -0.2994 -0.2994 2.8335 2.8335 4.7928 4.7928 5.1806 5.1806 5.2000 5.2000 5.3312 5.3312 6.4639 6.4639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5426 0.2932 ( 8401 PWs) bands (ev): -21.2641 -21.2641 -17.4067 -17.4067 -17.3038 -17.3038 -16.1691 -16.1691 -15.0974 -15.0974 -12.7847 -12.7847 -12.6426 -12.6426 -12.0544 -12.0544 -10.5834 -10.5834 -10.1606 -10.1606 -8.5036 -8.5036 -6.7820 -6.7820 -6.4563 -6.4563 -6.3205 -6.3205 -5.7237 -5.7237 -5.5708 -5.5708 -4.9925 -4.9925 -4.9308 -4.9308 -4.6684 -4.6684 -4.4922 -4.4922 -4.2758 -4.2758 -4.2263 -4.2263 -3.9417 -3.9417 -3.7951 -3.7951 -3.3204 -3.3204 -3.2145 -3.2145 -3.0549 -3.0549 -2.9347 -2.9347 -2.7335 -2.7335 -2.6354 -2.6354 -2.5187 -2.5187 -0.3080 -0.3080 2.8483 2.8483 4.8266 4.8266 5.0949 5.0949 5.2575 5.2575 5.2827 5.2827 6.7134 6.7134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5426-0.1921 ( 8410 PWs) bands (ev): -21.2640 -21.2640 -17.4370 -17.4370 -17.2736 -17.2736 -16.1610 -16.1610 -15.1072 -15.1072 -12.7918 -12.7918 -12.6362 -12.6362 -12.0572 -12.0572 -10.5770 -10.5770 -10.1502 -10.1502 -8.5238 -8.5238 -6.7983 -6.7983 -6.4762 -6.4762 -6.2742 -6.2742 -5.7191 -5.7191 -5.5593 -5.5593 -5.0098 -5.0098 -4.8814 -4.8814 -4.7080 -4.7080 -4.4619 -4.4619 -4.2943 -4.2943 -4.1764 -4.1764 -3.9861 -3.9861 -3.8785 -3.8785 -3.3398 -3.3398 -3.2110 -3.2110 -3.0572 -3.0572 -2.8290 -2.8290 -2.7286 -2.7286 -2.6747 -2.6747 -2.5038 -2.5038 -0.3108 -0.3108 2.8267 2.8267 4.6691 4.6691 5.2132 5.2132 5.2729 5.2729 5.4326 5.4326 6.4616 6.4616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3114 0.0131 ( 8424 PWs) bands (ev): -21.2647 -21.2647 -17.4213 -17.4213 -17.2886 -17.2886 -16.1623 -16.1623 -15.1129 -15.1129 -12.7270 -12.7270 -12.6878 -12.6878 -12.0546 -12.0546 -10.5770 -10.5770 -10.1179 -10.1179 -8.5249 -8.5249 -6.7560 -6.7560 -6.5561 -6.5561 -6.3066 -6.3066 -5.7506 -5.7506 -5.4548 -5.4548 -5.0919 -5.0919 -4.9368 -4.9368 -4.8044 -4.8044 -4.5490 -4.5490 -4.3872 -4.3872 -4.2121 -4.2121 -3.9624 -3.9624 -3.7639 -3.7639 -3.3469 -3.3469 -3.2422 -3.2422 -2.9300 -2.9300 -2.8543 -2.8543 -2.6655 -2.6655 -2.5847 -2.5847 -2.3598 -2.3598 -0.2904 -0.2904 2.8541 2.8541 4.8266 4.8266 4.9829 4.9829 5.1327 5.1327 5.2799 5.2799 6.2448 6.2448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3114 0.2557 ( 8425 PWs) bands (ev): -21.2645 -21.2645 -17.4085 -17.4085 -17.3039 -17.3039 -16.1760 -16.1760 -15.0769 -15.0769 -12.7684 -12.7684 -12.6581 -12.6581 -12.1065 -12.1065 -10.5308 -10.5308 -10.1256 -10.1256 -8.4757 -8.4757 -6.7756 -6.7756 -6.4943 -6.4943 -6.3222 -6.3222 -5.7941 -5.7941 -5.5372 -5.5372 -5.0694 -5.0694 -5.0197 -5.0197 -4.7950 -4.7950 -4.6007 -4.6007 -4.3323 -4.3323 -4.2141 -4.2141 -3.8658 -3.8658 -3.7616 -3.7616 -3.3204 -3.3204 -3.1914 -3.1914 -2.9370 -2.9370 -2.8829 -2.8829 -2.6674 -2.6674 -2.5184 -2.5184 -2.4645 -2.4645 -0.2871 -0.2871 2.8395 2.8395 4.8076 4.8076 4.9485 4.9485 5.1999 5.1999 5.2256 5.2256 6.6658 6.6659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3114-0.2296 ( 8421 PWs) bands (ev): -21.2645 -21.2645 -17.4374 -17.4374 -17.2740 -17.2740 -16.1548 -16.1548 -15.1214 -15.1214 -12.7593 -12.7593 -12.6639 -12.6639 -12.0278 -12.0278 -10.6021 -10.6021 -10.1120 -10.1120 -8.5150 -8.5150 -6.8063 -6.8063 -6.5209 -6.5209 -6.3038 -6.3038 -5.7604 -5.7604 -5.5730 -5.5730 -5.0033 -5.0033 -4.9143 -4.9143 -4.7788 -4.7788 -4.4981 -4.4981 -4.3225 -4.3225 -4.1449 -4.1449 -4.0345 -4.0345 -3.8741 -3.8741 -3.3464 -3.3464 -3.2066 -3.2066 -2.9570 -2.9570 -2.8122 -2.8122 -2.6983 -2.6983 -2.5686 -2.5686 -2.4011 -2.4011 -0.2969 -0.2969 2.8438 2.8438 4.6938 4.6938 5.0593 5.0593 5.1370 5.1370 5.4048 5.4048 6.2571 6.2571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1603 0.0488 ( 8436 PWs) bands (ev): -21.2640 -21.2640 -17.4382 -17.4382 -17.2718 -17.2718 -16.1327 -16.1327 -15.1302 -15.1302 -12.7667 -12.7667 -12.7312 -12.7312 -11.9820 -11.9820 -10.6049 -10.6049 -10.0961 -10.0961 -8.5500 -8.5500 -6.8359 -6.8359 -6.6364 -6.6364 -6.3475 -6.3475 -5.7738 -5.7738 -5.5005 -5.5005 -4.9365 -4.9365 -4.8019 -4.8019 -4.7012 -4.7012 -4.5491 -4.5491 -4.3215 -4.3215 -4.1128 -4.1128 -4.0590 -4.0590 -3.8498 -3.8498 -3.2882 -3.2882 -3.2635 -3.2635 -2.9533 -2.9533 -2.7660 -2.7660 -2.7023 -2.7023 -2.6176 -2.6176 -2.4170 -2.4170 -0.2707 -0.2707 2.8842 2.8842 4.7917 4.7917 4.9186 4.9186 5.3237 5.3237 5.3540 5.3540 6.5444 6.5444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1603 0.2915 ( 8449 PWs) bands (ev): -21.2638 -21.2638 -17.4177 -17.4177 -17.2952 -17.2952 -16.1552 -16.1552 -15.0777 -15.0777 -12.7828 -12.7828 -12.7277 -12.7277 -12.0651 -12.0651 -10.5345 -10.5345 -10.1056 -10.1056 -8.4898 -8.4898 -6.8449 -6.8449 -6.6016 -6.6016 -6.2824 -6.2824 -5.8696 -5.8696 -5.4979 -5.4979 -5.0543 -5.0543 -4.8948 -4.8948 -4.6879 -4.6879 -4.6484 -4.6484 -4.3359 -4.3359 -4.1291 -4.1291 -3.9261 -3.9261 -3.7469 -3.7469 -3.2829 -3.2829 -3.1802 -3.1802 -2.9382 -2.9382 -2.8545 -2.8545 -2.6514 -2.6514 -2.5789 -2.5789 -2.4770 -2.4770 -0.2628 -0.2628 2.8519 2.8519 4.8879 4.8879 4.9621 4.9621 5.1898 5.1898 5.3102 5.3102 6.7467 6.7467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3916 0.0113 ( 8431 PWs) bands (ev): -21.2635 -21.2635 -17.4384 -17.4384 -17.2712 -17.2712 -16.1438 -16.1438 -15.1032 -15.1032 -12.7725 -12.7725 -12.7395 -12.7395 -12.0349 -12.0349 -10.5537 -10.5537 -10.1328 -10.1328 -8.5550 -8.5550 -6.7959 -6.7959 -6.5749 -6.5749 -6.3130 -6.3130 -5.7843 -5.7843 -5.4511 -5.4511 -4.9683 -4.9683 -4.7639 -4.7639 -4.7498 -4.7498 -4.5251 -4.5251 -4.2942 -4.2942 -4.1543 -4.1543 -3.9878 -3.9878 -3.7758 -3.7758 -3.2914 -3.2914 -3.2663 -3.2663 -3.0675 -3.0675 -2.8180 -2.8180 -2.7400 -2.7400 -2.6332 -2.6332 -2.5204 -2.5204 -0.2788 -0.2788 2.8621 2.8621 4.7431 4.7431 5.1497 5.1497 5.3588 5.3588 5.4522 5.4522 6.4865 6.4865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3916 0.2540 ( 8421 PWs) bands (ev): -21.2635 -21.2635 -17.4163 -17.4163 -17.2948 -17.2948 -16.1480 -16.1480 -15.0976 -15.0976 -12.8095 -12.8095 -12.7055 -12.7055 -12.0090 -12.0090 -10.5894 -10.5894 -10.1390 -10.1390 -8.5180 -8.5180 -6.8515 -6.8515 -6.5560 -6.5560 -6.3034 -6.3034 -5.7650 -5.7650 -5.5479 -5.5479 -4.9032 -4.9032 -4.8015 -4.8015 -4.6925 -4.6925 -4.5130 -4.5130 -4.2574 -4.2574 -4.0929 -4.0929 -4.0289 -4.0289 -3.7997 -3.7997 -3.2710 -3.2710 -3.2273 -3.2273 -3.0903 -3.0903 -2.9003 -2.9003 -2.7419 -2.7419 -2.5961 -2.5961 -2.5645 -2.5645 -0.2856 -0.2856 2.8782 2.8782 4.8630 4.8630 5.1535 5.1535 5.2756 5.2756 5.3894 5.3894 6.5565 6.5565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3916-0.2313 ( 8436 PWs) bands (ev): -21.2634 -21.2634 -17.4177 -17.4177 -17.2944 -17.2944 -16.1609 -16.1609 -15.0631 -15.0631 -12.8229 -12.8229 -12.6976 -12.6976 -12.0883 -12.0883 -10.5126 -10.5126 -10.1442 -10.1442 -8.4974 -8.4974 -6.8218 -6.8218 -6.5295 -6.5295 -6.2850 -6.2850 -5.8401 -5.8401 -5.4907 -5.4907 -4.9805 -4.9805 -4.9032 -4.9032 -4.8140 -4.8140 -4.4935 -4.4935 -4.2200 -4.2200 -4.1354 -4.1354 -3.9701 -3.9701 -3.7040 -3.7040 -3.2943 -3.2943 -3.1950 -3.1950 -3.0478 -3.0478 -2.9016 -2.9016 -2.7286 -2.7286 -2.6154 -2.6154 -2.5524 -2.5524 -0.2747 -0.2747 2.8470 2.8470 4.8921 4.8921 5.1311 5.1311 5.1978 5.1978 5.4232 5.4232 6.6999 6.7000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3021 0.1239 ( 8402 PWs) bands (ev): -21.2630 -21.2630 -17.4386 -17.4386 -17.2706 -17.2706 -16.1544 -16.1544 -15.0762 -15.0762 -12.7775 -12.7775 -12.7483 -12.7483 -12.0859 -12.0859 -10.4995 -10.4995 -10.1749 -10.1749 -8.5590 -8.5590 -6.7523 -6.7523 -6.4914 -6.4914 -6.3177 -6.3177 -5.7602 -5.7602 -5.4131 -5.4131 -5.0321 -5.0321 -4.7918 -4.7918 -4.7762 -4.7762 -4.4016 -4.4016 -4.2538 -4.2538 -4.0532 -4.0532 -4.0416 -4.0416 -3.7613 -3.7613 -3.2602 -3.2602 -3.2505 -3.2505 -3.2359 -3.2359 -2.8997 -2.8997 -2.7677 -2.7677 -2.6342 -2.6342 -2.6212 -2.6212 -0.2850 -0.2850 2.8371 2.8371 4.7049 4.7049 5.3863 5.3863 5.4437 5.4437 5.5300 5.5300 6.4632 6.4632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3021 0.3665 ( 8410 PWs) bands (ev): -21.2630 -21.2630 -17.4163 -17.4163 -17.2941 -17.2941 -16.1539 -16.1539 -15.0829 -15.0829 -12.8392 -12.8392 -12.6860 -12.6860 -12.0331 -12.0331 -10.5658 -10.5658 -10.1775 -10.1775 -8.5257 -8.5257 -6.8317 -6.8317 -6.4907 -6.4907 -6.2884 -6.2884 -5.7399 -5.7399 -5.5347 -5.5347 -4.8549 -4.8549 -4.8291 -4.8291 -4.7100 -4.7100 -4.3943 -4.3943 -4.1987 -4.1987 -4.1160 -4.1160 -3.9951 -3.9951 -3.7567 -3.7567 -3.3117 -3.3117 -3.2413 -3.2413 -3.1774 -3.1774 -2.9848 -2.9848 -2.8218 -2.8218 -2.7008 -2.7008 -2.5650 -2.5650 -0.2957 -0.2957 2.8660 2.8660 4.8489 4.8489 5.1869 5.1869 5.4767 5.4767 5.5296 5.5296 6.6160 6.6160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.5112 ev ! total energy = -194.89351002 Ry Harris-Foulkes estimate = -194.89351002 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -156.63649147 Ry hartree contribution = 98.68438073 Ry xc contribution = -69.34643379 Ry ewald contribution = -67.59496549 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file H3C2N.save init_run : 8.59s CPU 4.65s WALL ( 1 calls) electrons : 156.76s CPU 82.98s WALL ( 1 calls) Called by init_run: wfcinit : 7.39s CPU 3.88s WALL ( 1 calls) potinit : 0.41s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 135.78s CPU 71.94s WALL ( 10 calls) sum_band : 19.84s CPU 10.41s WALL ( 10 calls) v_of_rho : 0.20s CPU 0.11s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.18s CPU 0.10s WALL ( 11 calls) newd : 0.64s CPU 0.35s WALL ( 11 calls) mix_rho : 0.15s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.51s CPU 0.25s WALL ( 546 calls) cegterg : 132.74s CPU 70.38s WALL ( 260 calls) Called by sum_band: sum_band:bec : 0.85s CPU 0.52s WALL ( 260 calls) addusdens : 0.42s CPU 0.27s WALL ( 10 calls) Called by *egterg: h_psi : 89.13s CPU 46.93s WALL ( 972 calls) s_psi : 6.61s CPU 3.41s WALL ( 972 calls) g_psi : 0.16s CPU 0.10s WALL ( 686 calls) cdiaghg : 25.02s CPU 13.62s WALL ( 946 calls) cegterg:over : 6.88s CPU 3.63s WALL ( 686 calls) cegterg:upda : 4.88s CPU 2.52s WALL ( 686 calls) cegterg:last : 1.63s CPU 0.96s WALL ( 260 calls) cdiaghg:chol : 1.36s CPU 0.77s WALL ( 946 calls) cdiaghg:inve : 0.81s CPU 0.49s WALL ( 946 calls) cdiaghg:para : 1.51s CPU 0.86s WALL ( 1892 calls) Called by h_psi: h_psi:vloc : 74.80s CPU 39.56s WALL ( 972 calls) h_psi:vnl : 14.06s CPU 7.18s WALL ( 972 calls) add_vuspsi : 6.95s CPU 3.54s WALL ( 972 calls) General routines calbec : 9.63s CPU 4.89s WALL ( 1232 calls) fft : 0.38s CPU 0.22s WALL ( 325 calls) ffts : 0.09s CPU 0.04s WALL ( 84 calls) fftw : 82.47s CPU 43.54s WALL ( 264408 calls) interpolate : 0.17s CPU 0.09s WALL ( 84 calls) Parallel routines fft_scatter : 37.71s CPU 19.93s WALL ( 264817 calls) PWSCF : 2m49.28s CPU 1m32.34s WALL This run was terminated on: 0:27: 6 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=