Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23: 4:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 34 9 3044 1312 191 Max 62 35 10 3049 1343 197 Sum 4333 2479 687 219359 95211 13911 bravais-lattice index = 14 lattice parameter (alat) = 14.1843 a.u. unit-cell volume = 2258.9029 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 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)= 14.184283 celldm(2)= 0.842526 celldm(3)= 0.950173 celldm(4)= 0.149535 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 0.842526 0.000000 ) a(3) = ( 0.000000 0.142084 0.939490 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.186907 -0.179503 ) b(3) = ( 0.000000 0.000000 1.064408 ) 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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) I 7.00 126.90450 I( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3548025), wk = 0.0555556 k( 3) = ( 0.0000000 0.2967268 -0.0448757), wk = 0.0555556 k( 4) = ( 0.0000000 0.2967268 0.3099268), wk = 0.0555556 k( 5) = ( 0.0000000 0.2967268 -0.3996782), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5934535 0.0897514), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5934535 0.4445539), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.3548025), wk = 0.0555556 k( 10) = ( 0.3333333 0.2967268 -0.0448757), wk = 0.0555556 k( 11) = ( 0.3333333 0.2967268 0.3099268), wk = 0.0555556 k( 12) = ( 0.3333333 0.2967268 -0.3996782), wk = 0.0555556 k( 13) = ( 0.3333333 -0.5934535 0.0897514), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5934535 0.4445539), wk = 0.0555556 k( 15) = ( 0.3333333 -0.0000000 -0.3548025), wk = 0.0555556 k( 16) = ( 0.3333333 -0.2967268 0.0448757), wk = 0.0555556 k( 17) = ( 0.3333333 -0.2967268 -0.3099268), wk = 0.0555556 k( 18) = ( 0.3333333 -0.2967268 0.3996782), wk = 0.0555556 k( 19) = ( 0.3333333 0.5934535 -0.4445539), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0555556 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.0555556 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0555556 k( 16) = ( 0.3333333 -0.2500000 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.2500000 -0.3333333), wk = 0.0555556 k( 18) = ( 0.3333333 -0.2500000 0.3333333), wk = 0.0555556 k( 19) = ( 0.3333333 0.5000000 -0.3333333), wk = 0.0555556 Dense grid: 219359 G-vectors FFT dimensions: ( 81, 72, 80) Smooth grid: 95211 G-vectors FFT dimensions: ( 64, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 334, 82) NL pseudopotentials 0.69 Mb ( 167, 272) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.02 Mb ( 3045) G-vector shells 0.02 Mb ( 2944) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.67 Mb ( 334, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.68 Mb ( 272, 2, 82) Arrays for rho mixing 1.42 Mb ( 11664, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 67.99944, renormalised to 68.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 56.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 11.4 secs total energy = -288.19898884 Ry Harris-Foulkes estimate = -289.37370882 Ry estimated scf accuracy < 1.65413331 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-03, avg # of iterations = 3.7 total cpu time spent up to now is 20.2 secs total energy = -288.25879544 Ry Harris-Foulkes estimate = -289.84289115 Ry estimated scf accuracy < 3.78256562 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-03, avg # of iterations = 2.5 total cpu time spent up to now is 27.8 secs total energy = -288.92847288 Ry Harris-Foulkes estimate = -289.05160273 Ry estimated scf accuracy < 0.32519219 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-04, avg # of iterations = 2.0 total cpu time spent up to now is 34.0 secs total energy = -288.99086174 Ry Harris-Foulkes estimate = -289.00218832 Ry estimated scf accuracy < 0.03309539 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-05, avg # of iterations = 2.8 total cpu time spent up to now is 40.5 secs total energy = -288.99601116 Ry Harris-Foulkes estimate = -288.99636021 Ry estimated scf accuracy < 0.00071696 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 5.0 total cpu time spent up to now is 50.3 secs total energy = -288.99629022 Ry Harris-Foulkes estimate = -288.99633752 Ry estimated scf accuracy < 0.00009307 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 2.0 total cpu time spent up to now is 57.2 secs total energy = -288.99631303 Ry Harris-Foulkes estimate = -288.99631830 Ry estimated scf accuracy < 0.00001163 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 2.0 total cpu time spent up to now is 64.0 secs total energy = -288.99631553 Ry Harris-Foulkes estimate = -288.99631591 Ry estimated scf accuracy < 0.00000077 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 71.1 secs total energy = -288.99631575 Ry Harris-Foulkes estimate = -288.99631579 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-10, avg # of iterations = 2.0 total cpu time spent up to now is 77.7 secs total energy = -288.99631577 Ry Harris-Foulkes estimate = -288.99631578 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-11, avg # of iterations = 2.0 total cpu time spent up to now is 84.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11869 PWs) bands (ev): -13.6784 -13.6784 -13.6048 -13.6048 -13.1845 -13.1845 -12.8738 -12.8738 -9.5493 -9.5493 -9.3379 -9.3379 -9.2951 -9.2951 -9.2521 -9.2521 -8.4970 -8.4970 -7.3112 -7.3112 -4.1641 -4.1641 -4.0534 -4.0534 -3.9409 -3.9409 -3.8846 -3.8846 -2.8834 -2.8834 -2.7137 -2.7137 -2.3521 -2.3521 -2.2604 -2.2604 -1.4341 -1.4341 -0.3213 -0.3213 -0.2076 -0.2076 0.1934 0.1934 0.4324 0.4324 0.7393 0.7393 1.1239 1.1239 1.4882 1.4882 1.5387 1.5387 1.6357 1.6357 1.9009 1.9009 2.0944 2.0944 2.1787 2.1787 2.2796 2.2796 2.3553 2.3553 2.4882 2.4882 4.0293 4.0293 4.9968 4.9968 5.9830 5.9830 6.1652 6.1652 6.7924 6.7924 6.8987 6.8987 7.0399 7.0399 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 0.0000 0.0000 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 0.3548 ( 11887 PWs) bands (ev): -13.6401 -13.6401 -13.6037 -13.6037 -13.2260 -13.2260 -12.8846 -12.8846 -9.5210 -9.5210 -9.3132 -9.3132 -9.2868 -9.2868 -9.2504 -9.2504 -8.5647 -8.5647 -7.3028 -7.3028 -4.1433 -4.1433 -4.0870 -4.0870 -3.9274 -3.9274 -3.8678 -3.8678 -2.9218 -2.9218 -2.7535 -2.7535 -2.4203 -2.4203 -2.2526 -2.2526 -1.4073 -1.4073 -0.0807 -0.0807 0.1781 0.1781 0.5164 0.5164 0.6893 0.6893 0.7934 0.7934 0.8860 0.8860 1.1464 1.1464 1.3441 1.3441 1.4396 1.4396 1.5336 1.5336 1.9795 1.9795 2.0442 2.0442 2.1894 2.1894 2.4884 2.4884 2.5581 2.5581 4.0017 4.0017 4.9938 4.9938 5.9515 5.9515 6.2835 6.2835 6.8434 6.8434 7.0280 7.0280 7.3372 7.3372 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 0.0000 0.0000 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 0.2967-0.0449 ( 11910 PWs) bands (ev): -13.6528 -13.6528 -13.6025 -13.6025 -13.1944 -13.1944 -12.8550 -12.8550 -9.6527 -9.6527 -9.5542 -9.5542 -9.3538 -9.3538 -9.2490 -9.2490 -8.2531 -8.2531 -7.1542 -7.1542 -4.1806 -4.1806 -4.0506 -4.0506 -3.9611 -3.9611 -3.8842 -3.8842 -2.8466 -2.8466 -2.6995 -2.6995 -2.4130 -2.4130 -2.2195 -2.2195 -1.2322 -1.2322 -0.2697 -0.2697 0.0909 0.0909 0.2800 0.2800 0.5134 0.5134 0.5725 0.5725 1.0099 1.0099 1.1792 1.1792 1.3518 1.3518 1.6620 1.6620 1.8292 1.8292 1.9039 1.9039 2.0172 2.0172 2.2220 2.2220 2.4374 2.4374 2.5242 2.5242 3.9284 3.9284 5.0001 5.0001 6.0329 6.0329 6.1308 6.1308 6.7504 6.7504 6.9909 6.9909 7.2628 7.2628 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 0.0000 0.0000 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 0.2967 0.3099 ( 11928 PWs) bands (ev): -13.6423 -13.6423 -13.6065 -13.6065 -13.1974 -13.1974 -12.8533 -12.8533 -9.6528 -9.6528 -9.5928 -9.5928 -9.3455 -9.3455 -9.2475 -9.2475 -8.3018 -8.3018 -7.0796 -7.0796 -4.1647 -4.1647 -4.0741 -4.0741 -3.9290 -3.9290 -3.8650 -3.8650 -2.7895 -2.7895 -2.6848 -2.6848 -2.3579 -2.3579 -2.2063 -2.2063 -1.1710 -1.1710 -0.2908 -0.2908 -0.0272 -0.0272 0.2521 0.2521 0.5607 0.5607 0.6252 0.6252 0.7436 0.7436 1.0442 1.0442 1.1188 1.1188 1.5517 1.5517 1.6996 1.6996 1.9133 1.9133 2.0144 2.0144 2.3213 2.3213 2.5344 2.5344 2.8131 2.8131 4.1188 4.1188 5.0075 5.0075 6.0436 6.0436 6.3793 6.3793 6.7468 6.7468 7.0649 7.0649 7.5100 7.5100 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 0.0000 0.0000 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 0.2967-0.3997 ( 11906 PWs) bands (ev): -13.6194 -13.6194 -13.6061 -13.6061 -13.2215 -13.2215 -12.8656 -12.8656 -9.6435 -9.6435 -9.5616 -9.5616 -9.3236 -9.3236 -9.2474 -9.2474 -8.3291 -8.3291 -7.1046 -7.1046 -4.1488 -4.1488 -4.0927 -4.0927 -3.9202 -3.9202 -3.8765 -3.8765 -2.8828 -2.8828 -2.7351 -2.7351 -2.3996 -2.3996 -2.2268 -2.2268 -1.2494 -1.2494 -0.0541 -0.0541 0.3137 0.3137 0.4128 0.4128 0.6468 0.6468 0.7056 0.7056 0.8560 0.8560 1.0696 1.0696 1.2320 1.2320 1.4039 1.4039 1.5586 1.5586 1.6996 1.6996 1.8224 1.8224 2.2652 2.2652 2.5228 2.5228 2.7786 2.7786 3.8490 3.8490 4.9480 4.9480 6.0650 6.0650 6.2270 6.2270 6.8646 6.8646 7.0028 7.0028 7.4979 7.4979 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 0.0000 0.0000 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 = 0.0000-0.5935 0.0898 ( 11916 PWs) bands (ev): -13.6206 -13.6206 -13.6053 -13.6053 -13.2057 -13.2057 -12.8352 -12.8352 -9.7609 -9.7609 -9.7337 -9.7337 -9.3613 -9.3613 -9.2459 -9.2459 -8.0786 -8.0786 -7.0129 -7.0129 -4.1968 -4.1968 -4.0479 -4.0479 -3.9819 -3.9819 -3.8833 -3.8833 -2.9360 -2.9360 -2.6819 -2.6819 -2.3618 -2.3618 -2.1001 -2.1001 -0.8572 -0.8572 -0.1732 -0.1732 0.2729 0.2729 0.3440 0.3440 0.4513 0.4513 0.4907 0.4907 0.6474 0.6474 0.9620 0.9620 1.2170 1.2170 1.4516 1.4516 1.6977 1.6977 1.7709 1.7709 2.0349 2.0349 2.2069 2.2069 2.5366 2.5366 2.5937 2.5937 3.9308 3.9308 4.9430 4.9430 5.9105 5.9105 6.3043 6.3043 6.8451 6.8451 7.0216 7.0216 7.7324 7.7325 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 0.0000 0.0000 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 = 0.0000-0.5935 0.4446 ( 11911 PWs) bands (ev): -13.6222 -13.6222 -13.6088 -13.6088 -13.1918 -13.1918 -12.8329 -12.8329 -9.7806 -9.7806 -9.7676 -9.7676 -9.3521 -9.3521 -9.2445 -9.2445 -8.1455 -8.1455 -6.9015 -6.9015 -4.1734 -4.1734 -4.0762 -4.0762 -3.9244 -3.9244 -3.8722 -3.8722 -2.7901 -2.7901 -2.6583 -2.6583 -2.3634 -2.3634 -2.1044 -2.1044 -0.8788 -0.8788 -0.1828 -0.1828 0.0088 0.0088 0.2762 0.2762 0.3973 0.3973 0.4645 0.4645 0.6224 0.6224 0.8235 0.8235 1.0832 1.0832 1.3319 1.3319 1.5559 1.5559 1.9025 1.9025 1.9225 1.9225 2.4119 2.4119 2.5847 2.5847 2.9664 2.9664 4.1026 4.1026 5.1330 5.1330 6.0663 6.0663 6.3217 6.3217 6.7108 6.7108 7.0755 7.0755 7.5917 7.5917 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 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 11904 PWs) bands (ev): -13.6534 -13.6534 -13.6171 -13.6171 -13.1211 -13.1211 -12.9660 -12.9660 -9.5026 -9.5026 -9.3745 -9.3745 -9.3222 -9.3222 -9.3081 -9.3081 -8.1801 -8.1801 -7.6053 -7.6053 -4.0791 -4.0791 -4.0199 -4.0199 -3.9381 -3.9381 -3.9050 -3.9050 -2.8010 -2.8010 -2.7072 -2.7072 -2.3122 -2.3122 -2.2484 -2.2484 -1.1676 -1.1676 -0.5924 -0.5924 -0.1370 -0.1370 0.0834 0.0834 0.5551 0.5551 0.8024 0.8024 0.8634 0.8634 1.0795 1.0795 1.2808 1.2808 1.4669 1.4669 1.8986 1.8986 2.0406 2.0406 2.1616 2.1616 2.2490 2.2490 2.6101 2.6101 2.6570 2.6570 4.3733 4.3733 4.8678 4.8678 6.0332 6.0332 6.2159 6.2159 6.9029 6.9029 6.9179 6.9179 7.3309 7.3309 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 0.0000 0.0000 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 = 0.3333-0.0000 0.3548 ( 11889 PWs) bands (ev): -13.6272 -13.6272 -13.6094 -13.6094 -13.1511 -13.1511 -12.9805 -12.9805 -9.4974 -9.4974 -9.3923 -9.3923 -9.3071 -9.3071 -9.2867 -9.2867 -8.2019 -8.2019 -7.5983 -7.5983 -4.0693 -4.0693 -4.0392 -4.0392 -3.9169 -3.9169 -3.8898 -3.8898 -2.8327 -2.8327 -2.7320 -2.7320 -2.3667 -2.3667 -2.2750 -2.2750 -1.2488 -1.2488 -0.5950 -0.5950 0.2035 0.2035 0.3477 0.3477 0.7687 0.7687 0.9224 0.9224 1.0071 1.0071 1.1369 1.1369 1.2453 1.2453 1.4286 1.4286 1.6578 1.6578 1.8563 1.8563 2.0047 2.0047 2.1293 2.1293 2.3151 2.3151 2.4213 2.4213 4.3857 4.3857 4.8749 4.8749 6.0287 6.0287 6.2579 6.2579 6.8740 6.8740 6.9407 6.9407 7.6408 7.6408 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 0.0000 0.0000 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 0.2967-0.0449 ( 11902 PWs) bands (ev): -13.6353 -13.6353 -13.6107 -13.6107 -13.1221 -13.1221 -12.9527 -12.9527 -9.6347 -9.6347 -9.5859 -9.5859 -9.3366 -9.3366 -9.2854 -9.2854 -7.9847 -7.9847 -7.4438 -7.4438 -4.0915 -4.0915 -4.0206 -4.0206 -3.9524 -3.9524 -3.9078 -3.9078 -2.7605 -2.7605 -2.6502 -2.6502 -2.3372 -2.3372 -2.2405 -2.2405 -1.0483 -1.0483 -0.5340 -0.5340 0.1130 0.1130 0.2496 0.2496 0.4782 0.4782 0.6481 0.6481 0.8266 0.8266 0.9657 0.9657 1.2063 1.2063 1.4159 1.4159 1.7771 1.7771 1.8891 1.8891 2.1529 2.1529 2.2107 2.2107 2.4458 2.4458 2.5305 2.5305 4.3827 4.3827 4.9345 4.9345 6.0716 6.0716 6.1719 6.1719 6.8307 6.8307 6.9144 6.9144 7.6879 7.6879 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 0.0000 0.0000 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 0.2967 0.3099 ( 11888 PWs) bands (ev): -13.6305 -13.6305 -13.6128 -13.6128 -13.1205 -13.1205 -12.9487 -12.9487 -9.6493 -9.6493 -9.6202 -9.6202 -9.3427 -9.3427 -9.2983 -9.2983 -7.9788 -7.9788 -7.3833 -7.3833 -4.0820 -4.0820 -4.0330 -4.0330 -3.9199 -3.9199 -3.8864 -3.8864 -2.7230 -2.7230 -2.6336 -2.6336 -2.2643 -2.2643 -2.1871 -2.1871 -1.1091 -1.1091 -0.5590 -0.5590 -0.2072 -0.2072 -0.0176 -0.0176 0.5294 0.5294 0.8017 0.8017 0.8790 0.8790 1.0110 1.0110 1.2405 1.2405 1.4875 1.4875 1.7288 1.7288 1.9340 1.9340 2.1086 2.1086 2.2168 2.2168 2.3490 2.3490 2.5033 2.5033 4.4937 4.4937 4.9457 4.9457 6.1306 6.1306 6.3297 6.3297 6.8066 6.8066 6.9335 6.9335 7.9023 7.9023 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 0.0000 0.0000 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 0.2967-0.3997 ( 11896 PWs) bands (ev): -13.6139 -13.6139 -13.6074 -13.6074 -13.1410 -13.1410 -12.9635 -12.9635 -9.6297 -9.6297 -9.5862 -9.5862 -9.3327 -9.3327 -9.3076 -9.3076 -7.9989 -7.9989 -7.4042 -7.4042 -4.0765 -4.0765 -4.0419 -4.0419 -3.9148 -3.9148 -3.8948 -3.8948 -2.8100 -2.8100 -2.7016 -2.7016 -2.3263 -2.3263 -2.2231 -2.2231 -1.1179 -1.1179 -0.5216 -0.5216 0.2850 0.2850 0.3426 0.3426 0.6250 0.6250 0.7409 0.7409 0.8303 0.8303 0.9733 0.9733 1.1988 1.1988 1.4122 1.4122 1.6536 1.6536 1.8102 1.8102 1.9735 1.9735 2.2110 2.2110 2.3274 2.3274 2.4879 2.4879 4.2873 4.2873 4.8429 4.8429 6.1468 6.1468 6.2424 6.2424 6.8171 6.8171 6.8816 6.8816 7.9634 7.9634 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 0.0000 0.0000 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 = 0.3333-0.5935 0.0898 ( 11932 PWs) bands (ev): -13.6145 -13.6145 -13.6065 -13.6065 -13.1233 -13.1233 -12.9386 -12.9386 -9.7600 -9.7600 -9.7463 -9.7463 -9.3365 -9.3365 -9.2790 -9.2790 -7.8278 -7.8278 -7.3021 -7.3021 -4.1030 -4.1030 -4.0212 -4.0212 -3.9671 -3.9671 -3.9113 -3.9113 -2.8272 -2.8272 -2.6638 -2.6638 -2.2461 -2.2461 -2.0884 -2.0884 -0.7977 -0.7977 -0.4469 -0.4469 0.2332 0.2332 0.2895 0.2895 0.4464 0.4464 0.5635 0.5635 0.7085 0.7085 0.8598 0.8598 1.0024 1.0024 1.2098 1.2098 1.5178 1.5178 1.8650 1.8650 2.2006 2.2006 2.2613 2.2613 2.3736 2.3736 2.5010 2.5010 4.4367 4.4367 4.9244 4.9244 6.0965 6.0965 6.2795 6.2795 6.8265 6.8265 6.9079 6.9079 7.9610 7.9611 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 0.0000 0.0000 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 = 0.3333-0.5935 0.4446 ( 11895 PWs) bands (ev): -13.6176 -13.6176 -13.6108 -13.6108 -13.1094 -13.1094 -12.9305 -12.9305 -9.7824 -9.7824 -9.7760 -9.7760 -9.3508 -9.3508 -9.3036 -9.3036 -7.8223 -7.8223 -7.2155 -7.2155 -4.0897 -4.0897 -4.0353 -4.0353 -3.9190 -3.9190 -3.8910 -3.8910 -2.7073 -2.7073 -2.6294 -2.6294 -2.2358 -2.2358 -2.0788 -2.0788 -0.8579 -0.8579 -0.4390 -0.4390 -0.1484 -0.1484 0.0546 0.0546 0.4008 0.4008 0.4985 0.4985 0.6177 0.6177 0.8234 0.8234 1.0552 1.0552 1.3301 1.3301 1.6350 1.6350 1.9260 1.9260 2.1584 2.1584 2.3526 2.3526 2.4494 2.4494 2.6441 2.6441 4.4932 4.4932 5.0170 5.0170 6.1787 6.1787 6.3031 6.3031 6.7772 6.7772 6.9172 6.9172 8.0770 8.0770 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 0.0000 0.0000 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 = 0.3333-0.0000-0.3548 ( 11889 PWs) bands (ev): -13.6272 -13.6272 -13.6094 -13.6094 -13.1511 -13.1511 -12.9805 -12.9805 -9.4974 -9.4974 -9.3923 -9.3923 -9.3071 -9.3071 -9.2867 -9.2867 -8.2019 -8.2019 -7.5983 -7.5983 -4.0693 -4.0693 -4.0392 -4.0392 -3.9169 -3.9169 -3.8898 -3.8898 -2.8327 -2.8327 -2.7320 -2.7320 -2.3667 -2.3667 -2.2750 -2.2750 -1.2488 -1.2488 -0.5950 -0.5950 0.2035 0.2035 0.3477 0.3477 0.7687 0.7687 0.9224 0.9224 1.0071 1.0071 1.1369 1.1369 1.2453 1.2453 1.4286 1.4286 1.6578 1.6578 1.8563 1.8563 2.0047 2.0047 2.1293 2.1293 2.3151 2.3151 2.4213 2.4213 4.3857 4.3857 4.8749 4.8749 6.0287 6.0287 6.2579 6.2579 6.8740 6.8740 6.9407 6.9407 7.6408 7.6408 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 0.0000 0.0000 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 = 0.3333-0.2967 0.0449 ( 11902 PWs) bands (ev): -13.6353 -13.6353 -13.6107 -13.6107 -13.1221 -13.1221 -12.9527 -12.9527 -9.6347 -9.6347 -9.5859 -9.5859 -9.3366 -9.3366 -9.2854 -9.2854 -7.9847 -7.9847 -7.4438 -7.4438 -4.0915 -4.0915 -4.0206 -4.0206 -3.9524 -3.9524 -3.9078 -3.9078 -2.7605 -2.7605 -2.6502 -2.6502 -2.3372 -2.3372 -2.2405 -2.2405 -1.0483 -1.0483 -0.5340 -0.5340 0.1130 0.1130 0.2496 0.2496 0.4782 0.4782 0.6481 0.6481 0.8266 0.8266 0.9657 0.9657 1.2063 1.2063 1.4159 1.4159 1.7771 1.7771 1.8891 1.8891 2.1529 2.1529 2.2107 2.2107 2.4458 2.4458 2.5305 2.5305 4.3827 4.3827 4.9345 4.9345 6.0716 6.0716 6.1719 6.1719 6.8307 6.8307 6.9144 6.9144 7.6879 7.6879 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 0.0000 0.0000 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 = 0.3333-0.2967-0.3099 ( 11888 PWs) bands (ev): -13.6305 -13.6305 -13.6128 -13.6128 -13.1205 -13.1205 -12.9487 -12.9487 -9.6493 -9.6493 -9.6202 -9.6202 -9.3427 -9.3427 -9.2983 -9.2983 -7.9788 -7.9788 -7.3833 -7.3833 -4.0820 -4.0820 -4.0330 -4.0330 -3.9199 -3.9199 -3.8864 -3.8864 -2.7230 -2.7230 -2.6336 -2.6336 -2.2643 -2.2643 -2.1871 -2.1871 -1.1091 -1.1091 -0.5590 -0.5590 -0.2072 -0.2072 -0.0176 -0.0176 0.5294 0.5294 0.8017 0.8017 0.8790 0.8790 1.0110 1.0110 1.2405 1.2405 1.4875 1.4875 1.7288 1.7288 1.9340 1.9340 2.1086 2.1086 2.2168 2.2168 2.3490 2.3490 2.5033 2.5033 4.4937 4.4937 4.9457 4.9457 6.1306 6.1306 6.3297 6.3297 6.8066 6.8066 6.9334 6.9334 7.9023 7.9023 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 0.0000 0.0000 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 = 0.3333-0.2967 0.3997 ( 11896 PWs) bands (ev): -13.6139 -13.6139 -13.6074 -13.6074 -13.1410 -13.1410 -12.9635 -12.9635 -9.6297 -9.6297 -9.5862 -9.5862 -9.3327 -9.3327 -9.3076 -9.3076 -7.9989 -7.9989 -7.4042 -7.4042 -4.0765 -4.0765 -4.0419 -4.0419 -3.9148 -3.9148 -3.8948 -3.8948 -2.8100 -2.8100 -2.7016 -2.7016 -2.3263 -2.3263 -2.2231 -2.2231 -1.1179 -1.1179 -0.5216 -0.5216 0.2850 0.2850 0.3426 0.3426 0.6250 0.6250 0.7409 0.7409 0.8303 0.8303 0.9733 0.9733 1.1988 1.1988 1.4122 1.4122 1.6536 1.6536 1.8102 1.8102 1.9735 1.9735 2.2110 2.2110 2.3274 2.3274 2.4879 2.4879 4.2873 4.2873 4.8429 4.8429 6.1468 6.1468 6.2424 6.2424 6.8171 6.8171 6.8816 6.8816 7.9634 7.9634 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 0.0000 0.0000 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 0.5935-0.4446 ( 11895 PWs) bands (ev): -13.6176 -13.6176 -13.6108 -13.6108 -13.1094 -13.1094 -12.9305 -12.9305 -9.7824 -9.7824 -9.7760 -9.7760 -9.3508 -9.3508 -9.3036 -9.3036 -7.8223 -7.8223 -7.2155 -7.2155 -4.0897 -4.0897 -4.0353 -4.0353 -3.9190 -3.9190 -3.8910 -3.8910 -2.7073 -2.7073 -2.6294 -2.6294 -2.2358 -2.2358 -2.0788 -2.0788 -0.8579 -0.8579 -0.4390 -0.4390 -0.1484 -0.1484 0.0546 0.0546 0.4008 0.4008 0.4985 0.4985 0.6177 0.6177 0.8234 0.8234 1.0552 1.0552 1.3301 1.3301 1.6350 1.6350 1.9260 1.9260 2.1584 2.1584 2.3526 2.3526 2.4494 2.4494 2.6441 2.6441 4.4932 4.4932 5.0170 5.0170 6.1787 6.1787 6.3031 6.3031 6.7772 6.7772 6.9172 6.9172 8.0770 8.0770 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 0.0000 0.0000 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 3.3333 ev ! total energy = -288.99631578 Ry Harris-Foulkes estimate = -288.99631578 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -62.16016479 Ry hartree contribution = 58.87062673 Ry xc contribution = -121.31656591 Ry ewald contribution = -164.39021182 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file H3I3N2.save init_run : 2.75s CPU 2.87s WALL ( 1 calls) electrons : 79.24s CPU 80.12s WALL ( 1 calls) Called by init_run: wfcinit : 2.14s CPU 2.19s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 66.84s CPU 67.55s WALL ( 11 calls) sum_band : 10.92s CPU 11.04s WALL ( 11 calls) v_of_rho : 0.16s CPU 0.15s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.14s CPU 0.14s WALL ( 12 calls) newd : 1.26s CPU 1.29s WALL ( 12 calls) mix_rho : 0.09s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.19s WALL ( 437 calls) cegterg : 64.46s CPU 65.08s WALL ( 209 calls) Called by sum_band: sum_band:bec : 1.57s CPU 1.54s WALL ( 209 calls) addusdens : 0.66s CPU 0.68s WALL ( 11 calls) Called by *egterg: h_psi : 43.48s CPU 44.03s WALL ( 779 calls) s_psi : 3.62s CPU 3.61s WALL ( 779 calls) g_psi : 0.06s CPU 0.06s WALL ( 551 calls) cdiaghg : 13.12s CPU 13.18s WALL ( 760 calls) cegterg:over : 2.37s CPU 2.37s WALL ( 551 calls) cegterg:upda : 1.47s CPU 1.51s WALL ( 551 calls) cegterg:last : 0.59s CPU 0.59s WALL ( 209 calls) cdiaghg:chol : 0.52s CPU 0.54s WALL ( 760 calls) cdiaghg:inve : 0.38s CPU 0.36s WALL ( 760 calls) cdiaghg:para : 0.81s CPU 0.83s WALL ( 1520 calls) Called by h_psi: h_psi:vloc : 37.54s CPU 38.04s WALL ( 779 calls) h_psi:vnl : 5.85s CPU 5.88s WALL ( 779 calls) add_vuspsi : 2.96s CPU 2.97s WALL ( 779 calls) General routines calbec : 3.96s CPU 3.95s WALL ( 988 calls) fft : 0.32s CPU 0.34s WALL ( 356 calls) ffts : 0.02s CPU 0.03s WALL ( 92 calls) fftw : 42.35s CPU 43.04s WALL ( 219856 calls) interpolate : 0.10s CPU 0.12s WALL ( 92 calls) Parallel routines fft_scatter : 28.78s CPU 28.90s WALL ( 220304 calls) PWSCF : 1m27.69s CPU 1m31.33s WALL This run was terminated on: 23: 6:15 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=