Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:28:30 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 93 52 15 3392 1428 225 Max 94 53 16 3397 1445 228 Sum 3381 1903 561 122219 51615 8157 bravais-lattice index = 14 lattice parameter (alat) = 13.5777 a.u. unit-cell volume = 1224.5001 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 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)= 13.577681 celldm(2)= 0.705637 celldm(3)= 0.765623 celldm(4)= 0.424357 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 0.705637 0.000000 ) a(3) = ( 0.000000 0.324898 0.693267 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.417160 -0.664148 ) b(3) = ( 0.000000 0.000000 1.442445 ) 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) 4 Sym. Ops., with inversion, found ( 2 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 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.1624489 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3466337 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.1624489 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3466337 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 22 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3606112), wk = 0.0333333 k( 3) = ( 0.0000000 0.0000000 -0.7212224), wk = 0.0166667 k( 4) = ( 0.0000000 0.2834320 -0.1328296), wk = 0.0333333 k( 5) = ( 0.0000000 0.2834320 0.2277816), wk = 0.0333333 k( 6) = ( 0.0000000 0.2834320 -0.8540519), wk = 0.0333333 k( 7) = ( 0.0000000 0.2834320 -0.4934407), wk = 0.0333333 k( 8) = ( 0.0000000 0.5668639 -0.2656591), wk = 0.0333333 k( 9) = ( 0.0000000 0.5668639 0.0949521), wk = 0.0333333 k( 10) = ( 0.0000000 0.5668639 -0.9868815), wk = 0.0333333 k( 11) = ( 0.0000000 0.5668639 -0.6262703), wk = 0.0333333 k( 12) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0333333 k( 13) = ( 0.3333333 -0.0000000 0.3606112), wk = 0.0666667 k( 14) = ( 0.3333333 -0.0000000 -0.7212224), wk = 0.0333333 k( 15) = ( 0.3333333 0.2834320 -0.1328296), wk = 0.0666667 k( 16) = ( 0.3333333 0.2834320 0.2277816), wk = 0.0666667 k( 17) = ( 0.3333333 0.2834320 -0.8540519), wk = 0.0666667 k( 18) = ( 0.3333333 0.2834320 -0.4934407), wk = 0.0666667 k( 19) = ( 0.3333333 0.5668639 -0.2656591), wk = 0.0666667 k( 20) = ( 0.3333333 0.5668639 0.0949521), wk = 0.0666667 k( 21) = ( 0.3333333 0.5668639 -0.9868815), wk = 0.0666667 k( 22) = ( 0.3333333 0.5668639 -0.6262703), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0333333 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0166667 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0333333 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0333333 k( 8) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0333333 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0333333 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0333333 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0333333 k( 12) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0333333 k( 13) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0666667 k( 14) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0333333 k( 15) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0666667 k( 16) = ( 0.3333333 0.2000000 0.2500000), wk = 0.0666667 k( 17) = ( 0.3333333 0.2000000 -0.5000000), wk = 0.0666667 k( 18) = ( 0.3333333 0.2000000 -0.2500000), wk = 0.0666667 k( 19) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0666667 k( 20) = ( 0.3333333 0.4000000 0.2500000), wk = 0.0666667 k( 21) = ( 0.3333333 0.4000000 -0.5000000), wk = 0.0666667 k( 22) = ( 0.3333333 0.4000000 -0.2500000), wk = 0.0666667 Dense grid: 122219 G-vectors FFT dimensions: ( 80, 60, 60) Smooth grid: 51615 G-vectors FFT dimensions: ( 60, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 364, 62) NL pseudopotentials 0.40 Mb ( 182, 144) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.03 Mb ( 3397) G-vector shells 0.03 Mb ( 3285) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.38 Mb ( 364, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.27 Mb ( 144, 2, 62) Arrays for rho mixing 1.17 Mb ( 9600, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 51.99965, renormalised to 52.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 10.2 secs total energy = -149.21733264 Ry Harris-Foulkes estimate = -151.49329505 Ry estimated scf accuracy < 3.57170584 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-03, avg # of iterations = 3.3 total cpu time spent up to now is 16.5 secs total energy = -149.93966510 Ry Harris-Foulkes estimate = -150.56353790 Ry estimated scf accuracy < 1.09895663 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-03, avg # of iterations = 2.4 total cpu time spent up to now is 22.1 secs total energy = -150.19744214 Ry Harris-Foulkes estimate = -150.21792336 Ry estimated scf accuracy < 0.04306827 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-05, avg # of iterations = 4.3 total cpu time spent up to now is 28.2 secs total energy = -150.20516538 Ry Harris-Foulkes estimate = -150.20695489 Ry estimated scf accuracy < 0.00321974 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-06, avg # of iterations = 4.0 total cpu time spent up to now is 34.1 secs total energy = -150.20597718 Ry Harris-Foulkes estimate = -150.20607440 Ry estimated scf accuracy < 0.00021330 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 2.0 total cpu time spent up to now is 39.3 secs total energy = -150.20602882 Ry Harris-Foulkes estimate = -150.20602744 Ry estimated scf accuracy < 0.00000347 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-09, avg # of iterations = 2.0 total cpu time spent up to now is 44.6 secs total energy = -150.20602980 Ry Harris-Foulkes estimate = -150.20602968 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 3.0 total cpu time spent up to now is 50.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6463 PWs) bands (ev): -17.3975 -17.3975 -17.0952 -17.0952 -16.5780 -16.5780 -16.3870 -16.3870 -12.4509 -12.4509 -12.2937 -12.2937 -10.2627 -10.2627 -10.1616 -10.1616 -7.7035 -7.7035 -7.4108 -7.4108 -7.1854 -7.1854 -6.7424 -6.7424 -5.7019 -5.7019 -5.5159 -5.5159 -5.4017 -5.4017 -5.0876 -5.0876 -4.6681 -4.6681 -4.3880 -4.3880 -4.2447 -4.2447 -3.6658 -3.6658 -3.2230 -3.2230 -2.8399 -2.8399 -1.0045 -1.0045 -0.5462 -0.5462 -0.1574 -0.1574 0.6351 0.6351 5.5130 5.5130 7.2100 7.2100 7.2977 7.2977 7.7913 7.7914 8.7744 8.7745 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 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 0.3606 ( 6458 PWs) bands (ev): -17.3240 -17.3240 -17.1015 -17.1015 -16.5866 -16.5866 -16.4616 -16.4616 -12.4233 -12.4233 -12.3111 -12.3111 -10.2536 -10.2536 -10.1802 -10.1802 -7.8266 -7.8266 -7.7162 -7.7162 -6.8411 -6.8411 -6.6291 -6.6291 -5.7038 -5.7038 -5.5851 -5.5851 -5.3466 -5.3466 -5.1898 -5.1898 -4.6332 -4.6332 -4.4735 -4.4735 -4.0210 -4.0210 -3.6417 -3.6417 -3.1456 -3.1456 -2.8628 -2.8628 -0.9015 -0.9015 -0.6554 -0.6554 -0.0544 -0.0544 0.5692 0.5692 5.5549 5.5549 6.8564 6.8564 7.5223 7.5223 7.8146 7.8146 8.1253 8.1253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7212 ( 6422 PWs) bands (ev): -17.1755 -17.1755 -17.1755 -17.1755 -16.5692 -16.5692 -16.5692 -16.5692 -12.3621 -12.3621 -12.3621 -12.3621 -10.2211 -10.2211 -10.2211 -10.2211 -7.9098 -7.9098 -7.9098 -7.9098 -6.5699 -6.5699 -6.5699 -6.5699 -5.6687 -5.6687 -5.6687 -5.6687 -5.2867 -5.2867 -5.2867 -5.2867 -4.5979 -4.5979 -4.5979 -4.5979 -3.7314 -3.7314 -3.7314 -3.7314 -2.9643 -2.9643 -2.9643 -2.9643 -0.7747 -0.7747 -0.7747 -0.7747 0.2730 0.2730 0.2730 0.2730 5.9682 5.9682 5.9682 5.9682 7.7713 7.7713 7.7713 7.7713 8.3661 8.3661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2834-0.1328 ( 6457 PWs) bands (ev): -17.3382 -17.3382 -17.0706 -17.0706 -16.6262 -16.6262 -16.4101 -16.4101 -12.4971 -12.4971 -12.3132 -12.3132 -10.2907 -10.2907 -10.2453 -10.2453 -7.6850 -7.6850 -7.5936 -7.5936 -6.9213 -6.9213 -6.7500 -6.7500 -5.5963 -5.5963 -5.4800 -5.4800 -5.3463 -5.3463 -5.0588 -5.0588 -4.6400 -4.6400 -4.4581 -4.4581 -4.0489 -4.0489 -3.5885 -3.5885 -3.3325 -3.3325 -2.9264 -2.9264 -1.1466 -1.1466 -0.5554 -0.5554 0.0559 0.0559 0.5770 0.5770 5.3666 5.3666 7.0713 7.0713 7.6210 7.6210 7.6562 7.6562 7.9475 7.9475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2834 0.2278 ( 6464 PWs) bands (ev): -17.3345 -17.3345 -17.1039 -17.1039 -16.5596 -16.5596 -16.4381 -16.4381 -12.4472 -12.4472 -12.3430 -12.3430 -10.3512 -10.3512 -10.2608 -10.2608 -7.6949 -7.6949 -7.4612 -7.4612 -7.1183 -7.1183 -6.7704 -6.7704 -5.6081 -5.6081 -5.4520 -5.4520 -5.2839 -5.2839 -5.0731 -5.0731 -4.6814 -4.6814 -4.4884 -4.4884 -4.0239 -4.0239 -3.5635 -3.5635 -3.1708 -3.1708 -2.8992 -2.8992 -0.9787 -0.9787 -0.6725 -0.6725 -0.0032 -0.0032 0.6450 0.6450 5.5993 5.5993 7.1513 7.1513 7.2789 7.2789 7.5341 7.5341 7.8900 7.8900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2834-0.8541 ( 6433 PWs) bands (ev): -17.2088 -17.2088 -17.1374 -17.1374 -16.5842 -16.5842 -16.5257 -16.5257 -12.4096 -12.4096 -12.3726 -12.3726 -10.3412 -10.3412 -10.2667 -10.2667 -7.8510 -7.8510 -7.7650 -7.7650 -6.7752 -6.7752 -6.5861 -6.5861 -5.6144 -5.6144 -5.5116 -5.5116 -5.2279 -5.2279 -5.1877 -5.1877 -4.6601 -4.6601 -4.5693 -4.5693 -3.7769 -3.7769 -3.5853 -3.5853 -3.0240 -3.0240 -2.9900 -2.9900 -0.9280 -0.9280 -0.6911 -0.6911 0.0909 0.0909 0.5527 0.5527 5.9197 5.9197 6.3963 6.3963 6.9679 6.9679 7.5103 7.5103 7.8624 7.8624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2834-0.4934 ( 6443 PWs) bands (ev): -17.2285 -17.2285 -17.0835 -17.0835 -16.6697 -16.6697 -16.4833 -16.4833 -12.4793 -12.4793 -12.3228 -12.3228 -10.2763 -10.2763 -10.2563 -10.2563 -7.8291 -7.8291 -7.8227 -7.8227 -6.6401 -6.6401 -6.6028 -6.6028 -5.5694 -5.5694 -5.5594 -5.5594 -5.3140 -5.3140 -5.1308 -5.1308 -4.6138 -4.6138 -4.5769 -4.5769 -3.7727 -3.7727 -3.6238 -3.6238 -3.2380 -3.2380 -2.9659 -2.9659 -1.0943 -1.0943 -0.6111 -0.6111 0.2728 0.2728 0.3846 0.3846 5.6026 5.6026 6.5473 6.5473 7.0206 7.0206 8.0813 8.0814 8.1008 8.1008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5669-0.2657 ( 6454 PWs) bands (ev): -17.2145 -17.2145 -17.0267 -17.0267 -16.7327 -16.7327 -16.4516 -16.4516 -12.5670 -12.5670 -12.3454 -12.3454 -10.3760 -10.3760 -10.3343 -10.3343 -7.7259 -7.7259 -7.6606 -7.6606 -6.7688 -6.7688 -6.6399 -6.6399 -5.3905 -5.3905 -5.3856 -5.3856 -5.2905 -5.2905 -5.0040 -5.0040 -4.6244 -4.6244 -4.5817 -4.5817 -3.7313 -3.7313 -3.5141 -3.5141 -3.4549 -3.4549 -3.0511 -3.0511 -1.3279 -1.3279 -0.5913 -0.5913 0.3637 0.3637 0.4811 0.4811 5.3201 5.3201 6.3353 6.3353 7.0107 7.0107 7.6410 7.6410 8.0139 8.0139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5669 0.0950 ( 6476 PWs) bands (ev): -17.2529 -17.2529 -17.0880 -17.0880 -16.6188 -16.6188 -16.4449 -16.4449 -12.5162 -12.5162 -12.3733 -12.3733 -10.4114 -10.4114 -10.4013 -10.4013 -7.5681 -7.5681 -7.5549 -7.5549 -6.9217 -6.9217 -6.9058 -6.9058 -5.4095 -5.4095 -5.3566 -5.3566 -5.2175 -5.2175 -4.9957 -4.9957 -4.6618 -4.6618 -4.5911 -4.5911 -3.7473 -3.7473 -3.4663 -3.4663 -3.2973 -3.2973 -3.0297 -3.0297 -1.1866 -1.1866 -0.6411 -0.6411 0.3158 0.3158 0.5189 0.5189 5.4557 5.4557 6.7968 6.7968 7.0565 7.0565 7.4906 7.4906 7.7242 7.7242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5669-0.9869 ( 6468 PWs) bands (ev): -17.1945 -17.1945 -17.1515 -17.1515 -16.5455 -16.5455 -16.5104 -16.5104 -12.4473 -12.4473 -12.4254 -12.4254 -10.4567 -10.4567 -10.4118 -10.4118 -7.6314 -7.6314 -7.5148 -7.5148 -7.0251 -7.0251 -6.8480 -6.8480 -5.4270 -5.4270 -5.3562 -5.3562 -5.0942 -5.0942 -5.0869 -5.0869 -4.6712 -4.6712 -4.6114 -4.6114 -3.6352 -3.6352 -3.5089 -3.5089 -3.1015 -3.1015 -3.0783 -3.0783 -0.9545 -0.9545 -0.8332 -0.8332 0.2965 0.2965 0.5580 0.5580 5.9932 5.9932 6.1005 6.1005 7.2827 7.2827 7.3249 7.3249 7.6961 7.6961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5669-0.6263 ( 6450 PWs) bands (ev): -17.1720 -17.1720 -17.0752 -17.0752 -16.7025 -16.7025 -16.4730 -16.4730 -12.5346 -12.5346 -12.3620 -12.3620 -10.4106 -10.4106 -10.3536 -10.3536 -7.7597 -7.7597 -7.6816 -7.6816 -6.7926 -6.7926 -6.6151 -6.6151 -5.4285 -5.4285 -5.3650 -5.3650 -5.2361 -5.2361 -5.0251 -5.0251 -4.6512 -4.6512 -4.6278 -4.6278 -3.6038 -3.6038 -3.5445 -3.5445 -3.3036 -3.3036 -3.0602 -3.0602 -1.2382 -1.2382 -0.6082 -0.6082 0.3512 0.3512 0.4763 0.4763 5.7617 5.7617 6.1449 6.1449 6.6047 6.6047 7.4693 7.4693 8.1286 8.1287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 6465 PWs) bands (ev): -17.3360 -17.3360 -17.1901 -17.1901 -16.5109 -16.5109 -16.4206 -16.4206 -12.4129 -12.4129 -12.3344 -12.3344 -10.2368 -10.2368 -10.1861 -10.1861 -7.6490 -7.6490 -7.5032 -7.5032 -7.0730 -7.0730 -6.8526 -6.8526 -5.6626 -5.6626 -5.5671 -5.5671 -5.3277 -5.3277 -5.1803 -5.1803 -4.5839 -4.5839 -4.4419 -4.4419 -4.0559 -4.0559 -3.7711 -3.7711 -3.1499 -3.1499 -2.9577 -2.9577 -0.9382 -0.9382 -0.7459 -0.7459 0.1172 0.1172 0.4770 0.4770 5.6520 5.6520 6.2429 6.2429 7.9262 7.9262 8.0055 8.0055 8.8141 8.8145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3606 ( 6453 PWs) bands (ev): -17.2759 -17.2759 -17.1667 -17.1667 -16.5461 -16.5461 -16.4856 -16.4856 -12.3957 -12.3957 -12.3396 -12.3396 -10.2376 -10.2376 -10.2007 -10.2007 -7.7830 -7.7830 -7.7266 -7.7266 -6.8170 -6.8170 -6.7148 -6.7148 -5.6584 -5.6584 -5.5890 -5.5890 -5.3174 -5.3174 -5.2219 -5.2219 -4.5976 -4.5976 -4.5098 -4.5098 -3.9177 -3.9177 -3.7261 -3.7261 -3.0942 -3.0942 -2.9492 -2.9492 -0.8534 -0.8534 -0.7371 -0.7371 0.1155 0.1155 0.4205 0.4205 5.7480 5.7480 6.3593 6.3593 7.5721 7.5721 7.9789 7.9789 8.3611 8.3611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.7212 ( 6478 PWs) bands (ev): -17.1733 -17.1733 -17.1733 -17.1733 -16.5721 -16.5721 -16.5721 -16.5721 -12.3618 -12.3618 -12.3618 -12.3618 -10.2274 -10.2274 -10.2273 -10.2273 -7.8709 -7.8709 -7.8706 -7.8706 -6.6373 -6.6373 -6.6363 -6.6363 -5.6349 -5.6349 -5.6345 -5.6345 -5.2670 -5.2670 -5.2656 -5.2656 -4.5980 -4.5980 -4.5977 -4.5977 -3.7488 -3.7488 -3.7486 -3.7486 -2.9746 -2.9746 -2.9743 -2.9743 -0.7544 -0.7544 -0.7543 -0.7543 0.2397 0.2397 0.2414 0.2414 6.1074 6.1074 6.1080 6.1080 7.5913 7.5913 7.5924 7.5924 8.4937 8.4939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2834-0.1328 ( 6459 PWs) bands (ev): -17.2842 -17.2842 -17.1556 -17.1556 -16.5545 -16.5545 -16.4517 -16.4517 -12.4528 -12.4528 -12.3610 -12.3610 -10.2768 -10.2768 -10.2539 -10.2539 -7.6689 -7.6689 -7.6182 -7.6182 -6.8848 -6.8848 -6.7947 -6.7947 -5.5581 -5.5581 -5.4966 -5.4966 -5.2859 -5.2859 -5.1428 -5.1428 -4.5911 -4.5911 -4.4967 -4.4967 -3.9252 -3.9252 -3.6945 -3.6945 -3.2432 -3.2432 -3.0423 -3.0423 -1.0227 -1.0227 -0.7412 -0.7412 0.2241 0.2241 0.4710 0.4710 5.6094 5.6094 6.3301 6.3301 7.6837 7.6837 7.9358 7.9359 8.2376 8.2378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2834 0.2278 ( 6447 PWs) bands (ev): -17.2849 -17.2849 -17.1718 -17.1718 -16.5190 -16.5190 -16.4605 -16.4605 -12.4217 -12.4217 -12.3696 -12.3696 -10.3336 -10.3336 -10.2883 -10.2883 -7.6291 -7.6291 -7.5103 -7.5103 -7.0329 -7.0329 -6.8592 -6.8592 -5.5741 -5.5741 -5.4931 -5.4931 -5.2441 -5.2441 -5.1357 -5.1357 -4.6382 -4.6382 -4.5287 -4.5287 -3.8894 -3.8894 -3.6601 -3.6601 -3.1088 -3.1088 -2.9663 -2.9663 -0.9474 -0.9474 -0.8118 -0.8118 0.2044 0.2044 0.5118 0.5118 5.7795 5.7795 6.3841 6.3841 7.5360 7.5360 7.9693 7.9693 8.1097 8.1098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2834-0.8541 ( 6466 PWs) bands (ev): -17.1906 -17.1906 -17.1549 -17.1549 -16.5703 -16.5703 -16.5411 -16.5411 -12.4011 -12.4011 -12.3825 -12.3825 -10.3294 -10.3294 -10.2919 -10.2919 -7.7894 -7.7894 -7.7445 -7.7445 -6.7714 -6.7714 -6.6776 -6.6776 -5.5802 -5.5802 -5.5215 -5.5215 -5.2078 -5.2078 -5.1887 -5.1887 -4.6463 -4.6463 -4.6028 -4.6028 -3.7317 -3.7317 -3.6303 -3.6303 -3.0254 -3.0254 -2.9949 -2.9949 -0.8895 -0.8895 -0.7624 -0.7624 0.2020 0.2020 0.4341 0.4341 6.1159 6.1159 6.4559 6.4559 7.0921 7.0921 7.3838 7.3838 7.8878 7.8878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2834-0.4934 ( 6436 PWs) bands (ev): -17.1975 -17.1975 -17.1267 -17.1267 -16.6170 -16.6170 -16.5255 -16.5255 -12.4418 -12.4418 -12.3637 -12.3637 -10.2714 -10.2714 -10.2585 -10.2585 -7.8284 -7.8284 -7.7950 -7.7950 -6.6713 -6.6713 -6.6173 -6.6173 -5.5603 -5.5603 -5.5356 -5.5356 -5.2681 -5.2681 -5.1696 -5.1696 -4.6072 -4.6072 -4.5801 -4.5801 -3.7386 -3.7386 -3.6634 -3.6634 -3.1982 -3.1982 -3.0583 -3.0583 -0.9542 -0.9542 -0.7037 -0.7037 0.2715 0.2715 0.3447 0.3447 5.8664 5.8664 6.4293 6.4293 7.1771 7.1771 7.6745 7.6745 7.8410 7.8411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5669-0.2657 ( 6427 PWs) bands (ev): -17.1802 -17.1802 -17.0929 -17.0929 -16.6441 -16.6441 -16.5103 -16.5103 -12.5152 -12.5152 -12.4049 -12.4049 -10.3571 -10.3571 -10.3370 -10.3370 -7.7262 -7.7262 -7.6951 -7.6951 -6.7101 -6.7101 -6.6418 -6.6418 -5.4019 -5.4019 -5.3908 -5.3908 -5.2209 -5.2209 -5.0807 -5.0807 -4.6154 -4.6154 -4.5942 -4.5942 -3.6804 -3.6804 -3.5461 -3.5461 -3.4005 -3.4005 -3.1781 -3.1781 -1.1183 -1.1183 -0.7425 -0.7425 0.3664 0.3664 0.4381 0.4381 5.7140 5.7140 6.5273 6.5273 6.5952 6.5952 7.2231 7.2231 7.6438 7.6438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5669 0.0950 ( 6448 PWs) bands (ev): -17.2175 -17.2175 -17.1368 -17.1368 -16.5681 -16.5681 -16.4829 -16.4829 -12.4816 -12.4816 -12.4102 -12.4102 -10.4147 -10.4147 -10.4057 -10.4057 -7.5591 -7.5591 -7.5233 -7.5233 -6.9214 -6.9214 -6.9030 -6.9030 -5.3960 -5.3960 -5.3697 -5.3697 -5.1808 -5.1808 -5.0724 -5.0724 -4.6493 -4.6493 -4.6048 -4.6048 -3.6984 -3.6984 -3.5573 -3.5573 -3.2059 -3.2059 -3.0673 -3.0673 -1.0945 -1.0945 -0.8255 -0.8255 0.3999 0.3999 0.4990 0.4990 5.7518 5.7518 6.4829 6.4829 7.2253 7.2253 7.2911 7.2911 7.7315 7.7315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5669-0.9869 ( 6449 PWs) bands (ev): -17.1830 -17.1830 -17.1614 -17.1614 -16.5377 -16.5377 -16.5201 -16.5201 -12.4419 -12.4419 -12.4309 -12.4309 -10.4554 -10.4554 -10.4328 -10.4328 -7.5656 -7.5656 -7.5059 -7.5059 -6.9832 -6.9832 -6.8942 -6.8942 -5.4104 -5.4104 -5.3720 -5.3720 -5.1122 -5.1122 -5.1018 -5.1018 -4.6794 -4.6794 -4.6492 -4.6492 -3.6191 -3.6191 -3.5544 -3.5544 -3.0653 -3.0653 -3.0337 -3.0337 -0.9813 -0.9813 -0.9158 -0.9158 0.3905 0.3905 0.5193 0.5193 6.1929 6.1929 6.3716 6.3716 6.9464 6.9464 7.2551 7.2551 7.6434 7.6434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5669-0.6263 ( 6435 PWs) bands (ev): -17.1537 -17.1537 -17.1073 -17.1073 -16.6380 -16.6380 -16.5253 -16.5253 -12.4944 -12.4944 -12.4084 -12.4084 -10.3956 -10.3956 -10.3658 -10.3658 -7.7334 -7.7334 -7.6776 -7.6776 -6.7562 -6.7562 -6.6568 -6.6568 -5.4181 -5.4181 -5.3870 -5.3870 -5.1883 -5.1883 -5.0875 -5.0875 -4.6420 -4.6420 -4.6332 -4.6332 -3.5936 -3.5936 -3.5380 -3.5380 -3.2715 -3.2715 -3.1324 -3.1324 -1.0857 -1.0857 -0.7599 -0.7599 0.3680 0.3680 0.4463 0.4463 6.1203 6.1203 6.3700 6.3700 6.7458 6.7458 6.9373 6.9373 7.5604 7.5604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.2751 ev ! total energy = -150.20602983 Ry Harris-Foulkes estimate = -150.20602983 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -104.78634081 Ry hartree contribution = 69.88165856 Ry xc contribution = -54.64769705 Ry ewald contribution = -60.65365054 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file H4CN.save init_run : 5.52s CPU 2.98s WALL ( 1 calls) electrons : 88.72s CPU 46.53s WALL ( 1 calls) Called by init_run: wfcinit : 4.47s CPU 2.32s WALL ( 1 calls) potinit : 0.41s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 78.11s CPU 40.89s WALL ( 8 calls) sum_band : 9.89s CPU 5.25s WALL ( 8 calls) v_of_rho : 0.12s CPU 0.07s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.11s CPU 0.07s WALL ( 9 calls) newd : 0.40s CPU 0.21s WALL ( 9 calls) mix_rho : 0.09s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.11s WALL ( 374 calls) cegterg : 76.98s CPU 40.28s WALL ( 176 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.22s WALL ( 176 calls) addusdens : 0.27s CPU 0.17s WALL ( 8 calls) Called by *egterg: h_psi : 53.04s CPU 27.86s WALL ( 758 calls) s_psi : 2.25s CPU 1.11s WALL ( 758 calls) g_psi : 0.07s CPU 0.05s WALL ( 560 calls) cdiaghg : 17.36s CPU 9.09s WALL ( 736 calls) cegterg:over : 3.17s CPU 1.66s WALL ( 560 calls) cegterg:upda : 2.39s CPU 1.19s WALL ( 560 calls) cegterg:last : 0.70s CPU 0.38s WALL ( 176 calls) cdiaghg:chol : 1.04s CPU 0.51s WALL ( 736 calls) cdiaghg:inve : 0.56s CPU 0.32s WALL ( 736 calls) cdiaghg:para : 1.07s CPU 0.54s WALL ( 1472 calls) Called by h_psi: h_psi:vloc : 47.65s CPU 25.00s WALL ( 758 calls) h_psi:vnl : 5.26s CPU 2.75s WALL ( 758 calls) add_vuspsi : 2.53s CPU 1.30s WALL ( 758 calls) General routines calbec : 3.59s CPU 1.90s WALL ( 934 calls) fft : 0.27s CPU 0.15s WALL ( 263 calls) ffts : 0.07s CPU 0.03s WALL ( 68 calls) fftw : 51.66s CPU 27.20s WALL ( 155164 calls) interpolate : 0.12s CPU 0.07s WALL ( 68 calls) Parallel routines fft_scatter : 22.80s CPU 12.10s WALL ( 155495 calls) PWSCF : 1m36.89s CPU 0m54.28s WALL This run was terminated on: 0:29:25 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=