Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8: 0:21 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 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 41 22 6 2663 1074 160 Max 42 23 7 2676 1099 167 Sum 2993 1647 469 192097 78097 11661 bravais-lattice index = 14 lattice parameter (alat) = 7.1810 a.u. unit-cell volume = 1979.0001 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 1 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 44.0000 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)= 7.180959 celldm(2)= 2.274211 celldm(3)= 2.350000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.274211 0.000000 ) a(3) = ( 0.000000 0.000000 2.350000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.439713 -0.000000 ) b(3) = ( 0.000000 0.000000 0.425532 ) PseudoPot. # 1 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 [0,0,1] 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 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.1371053 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1750000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -1.1371053 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1750000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -1.1371053 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1750000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 1.1371053 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.1750000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.1418440), wk = 0.0317460 k( 3) = ( 0.0000000 0.1465710 -0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.1465710 0.1418440), wk = 0.0634921 k( 5) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0317460 k( 6) = ( 0.1428571 -0.0000000 0.1418440), wk = 0.0634921 k( 7) = ( 0.1428571 0.1465710 -0.0000000), wk = 0.0634921 k( 8) = ( 0.1428571 0.1465710 0.1418440), wk = 0.1269841 k( 9) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0317460 k( 10) = ( 0.2857143 -0.0000000 0.1418440), wk = 0.0634921 k( 11) = ( 0.2857143 0.1465710 -0.0000000), wk = 0.0634921 k( 12) = ( 0.2857143 0.1465710 0.1418440), wk = 0.1269841 k( 13) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0317460 k( 14) = ( 0.4285714 -0.0000000 0.1418440), wk = 0.0634921 k( 15) = ( 0.4285714 0.1465710 -0.0000000), wk = 0.0634921 k( 16) = ( 0.4285714 0.1465710 0.1418440), wk = 0.1269841 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0317460 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0634921 k( 5) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0317460 k( 6) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0634921 k( 7) = ( 0.1428571 0.3333333 -0.0000000), wk = 0.0634921 k( 8) = ( 0.1428571 0.3333333 0.3333333), wk = 0.1269841 k( 9) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0317460 k( 10) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0634921 k( 11) = ( 0.2857143 0.3333333 0.0000000), wk = 0.0634921 k( 12) = ( 0.2857143 0.3333333 0.3333333), wk = 0.1269841 k( 13) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0317460 k( 14) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0634921 k( 15) = ( 0.4285714 0.3333333 0.0000000), wk = 0.0634921 k( 16) = ( 0.4285714 0.3333333 0.3333333), wk = 0.1269841 Dense grid: 192097 G-vectors FFT dimensions: ( 45, 96, 100) Smooth grid: 78097 G-vectors FFT dimensions: ( 32, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 286, 96) NL pseudopotentials 0.49 Mb ( 143, 224) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2665) G-vector shells 0.01 Mb ( 1353) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.68 Mb ( 286, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.66 Mb ( 224, 2, 96) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 79.99989, renormalised to 80.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 23.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 6.9 secs total energy = -322.17355682 Ry Harris-Foulkes estimate = -324.67230200 Ry estimated scf accuracy < 3.15901755 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-03, avg # of iterations = 2.1 total cpu time spent up to now is 11.9 secs total energy = -322.80988414 Ry Harris-Foulkes estimate = -332.93686895 Ry estimated scf accuracy < 41.83195443 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-03, avg # of iterations = 2.0 total cpu time spent up to now is 16.5 secs total energy = -323.90283590 Ry Harris-Foulkes estimate = -324.22522730 Ry estimated scf accuracy < 1.66575415 Ry iteration # 4 ecut= 44.00 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 20.3 secs total energy = -324.09591936 Ry Harris-Foulkes estimate = -324.23190207 Ry estimated scf accuracy < 0.80143927 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-03, avg # of iterations = 1.0 total cpu time spent up to now is 23.6 secs total energy = -324.10203668 Ry Harris-Foulkes estimate = -324.19081650 Ry estimated scf accuracy < 0.41538919 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 27.0 secs total energy = -324.14321026 Ry Harris-Foulkes estimate = -324.15167913 Ry estimated scf accuracy < 0.07180017 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-05, avg # of iterations = 1.7 total cpu time spent up to now is 30.5 secs total energy = -324.14730475 Ry Harris-Foulkes estimate = -324.14962112 Ry estimated scf accuracy < 0.00911075 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 2.0 total cpu time spent up to now is 34.4 secs total energy = -324.14586864 Ry Harris-Foulkes estimate = -324.15058177 Ry estimated scf accuracy < 0.03882339 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 1.0 total cpu time spent up to now is 37.7 secs total energy = -324.14915564 Ry Harris-Foulkes estimate = -324.14941460 Ry estimated scf accuracy < 0.01046635 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 1.0 total cpu time spent up to now is 41.0 secs total energy = -324.14880736 Ry Harris-Foulkes estimate = -324.14920885 Ry estimated scf accuracy < 0.00593764 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-06, avg # of iterations = 1.0 total cpu time spent up to now is 44.5 secs total energy = -324.14892152 Ry Harris-Foulkes estimate = -324.14895660 Ry estimated scf accuracy < 0.00047359 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-07, avg # of iterations = 1.6 total cpu time spent up to now is 48.1 secs total energy = -324.14894214 Ry Harris-Foulkes estimate = -324.14894387 Ry estimated scf accuracy < 0.00002237 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-08, avg # of iterations = 3.0 total cpu time spent up to now is 52.5 secs total energy = -324.14894500 Ry Harris-Foulkes estimate = -324.14894728 Ry estimated scf accuracy < 0.00000869 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 56.3 secs total energy = -324.14894476 Ry Harris-Foulkes estimate = -324.14894552 Ry estimated scf accuracy < 0.00000184 Ry iteration # 15 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-09, avg # of iterations = 3.0 total cpu time spent up to now is 61.3 secs total energy = -324.14894527 Ry Harris-Foulkes estimate = -324.14894529 Ry estimated scf accuracy < 0.00000040 Ry iteration # 16 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-10, avg # of iterations = 1.0 total cpu time spent up to now is 64.7 secs total energy = -324.14894518 Ry Harris-Foulkes estimate = -324.14894529 Ry estimated scf accuracy < 0.00000028 Ry iteration # 17 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-10, avg # of iterations = 2.6 total cpu time spent up to now is 68.9 secs total energy = -324.14894522 Ry Harris-Foulkes estimate = -324.14894522 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 1.1 total cpu time spent up to now is 72.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9775 PWs) bands (ev): -24.3822 -24.3822 -24.3804 -24.3804 -24.2355 -24.2355 -24.2346 -24.2346 -20.2237 -20.2237 -20.2224 -20.2224 -20.1125 -20.1125 -20.1106 -20.1106 -13.0870 -13.0870 -13.0602 -13.0602 -13.0557 -13.0557 -13.0295 -13.0295 -8.1682 -8.1682 -8.1158 -8.1158 -8.0864 -8.0864 -8.0450 -8.0450 -7.8649 -7.8649 -7.8597 -7.8597 -7.8386 -7.8386 -7.8284 -7.8284 -7.0936 -7.0936 -6.9868 -6.9868 -6.9212 -6.9212 -6.7887 -6.7887 -5.7647 -5.7647 -5.6637 -5.6637 -5.6196 -5.6196 -5.5215 -5.5215 -2.4613 -2.4613 -2.3721 -2.3721 -2.1241 -2.1241 -1.9932 -1.9932 -1.9004 -1.9004 -1.8816 -1.8816 -1.6967 -1.6967 -1.5754 -1.5754 -1.4744 -1.4744 -1.4695 -1.4695 -1.4360 -1.4360 -1.3842 -1.3842 -1.3245 -1.3245 -1.2986 -1.2986 -1.2338 -1.2338 -1.2298 -1.2298 -1.1217 -1.1217 -0.9009 -0.9009 -0.7512 -0.7512 -0.7303 -0.7303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9997 0.9997 0.9962 0.9962 0.8536 0.8536 0.0675 0.0675 0.0107 0.0107 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1418 ( 9782 PWs) bands (ev): -24.3815 -24.3815 -24.3807 -24.3807 -24.2355 -24.2355 -24.2351 -24.2351 -20.2233 -20.2233 -20.2227 -20.2227 -20.1120 -20.1120 -20.1111 -20.1111 -13.0804 -13.0804 -13.0671 -13.0671 -13.0492 -13.0492 -13.0361 -13.0361 -8.1773 -8.1773 -8.1526 -8.1526 -8.0755 -8.0755 -8.0547 -8.0547 -7.8587 -7.8587 -7.8527 -7.8527 -7.8451 -7.8451 -7.8365 -7.8365 -7.0079 -7.0079 -6.9583 -6.9583 -6.8918 -6.8918 -6.8194 -6.8194 -5.7693 -5.7693 -5.6930 -5.6930 -5.6297 -5.6297 -5.5587 -5.5587 -2.3914 -2.3914 -2.2644 -2.2644 -2.2234 -2.2234 -2.0550 -2.0550 -1.8917 -1.8917 -1.8817 -1.8817 -1.7842 -1.7842 -1.7663 -1.7663 -1.4732 -1.4732 -1.4642 -1.4642 -1.3965 -1.3965 -1.3529 -1.3529 -1.2107 -1.2107 -1.1875 -1.1875 -1.1562 -1.1562 -1.1366 -1.1366 -1.1218 -1.1218 -0.9183 -0.9183 -0.8772 -0.8772 -0.8123 -0.8123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9995 0.9995 0.9353 0.9353 0.3686 0.3686 0.0000 0.0000 0.0000 0.0000 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 0.1466-0.0000 ( 9776 PWs) bands (ev): -24.3814 -24.3814 -24.3806 -24.3806 -24.2356 -24.2356 -24.2352 -24.2352 -20.2233 -20.2233 -20.2227 -20.2227 -20.1120 -20.1120 -20.1111 -20.1111 -13.0793 -13.0793 -13.0637 -13.0637 -13.0526 -13.0526 -13.0372 -13.0372 -8.1549 -8.1549 -8.1287 -8.1287 -8.0757 -8.0757 -8.0528 -8.0528 -7.8787 -7.8787 -7.8755 -7.8755 -7.8454 -7.8454 -7.8424 -7.8424 -7.0653 -7.0653 -7.0114 -7.0114 -6.8370 -6.8370 -6.7691 -6.7691 -5.7297 -5.7297 -5.6666 -5.6666 -5.6572 -5.6572 -5.5918 -5.5918 -2.3607 -2.3607 -2.3005 -2.3005 -2.2075 -2.2075 -2.0667 -2.0667 -1.8837 -1.8837 -1.8743 -1.8743 -1.8154 -1.8154 -1.7743 -1.7743 -1.4497 -1.4497 -1.4413 -1.4413 -1.3830 -1.3830 -1.3332 -1.3332 -1.2168 -1.2168 -1.1976 -1.1976 -1.1576 -1.1576 -1.1442 -1.1442 -1.1310 -1.1310 -0.9206 -0.9206 -0.8817 -0.8817 -0.8118 -0.8118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9974 0.9974 0.8424 0.8424 0.1208 0.1208 0.0000 0.0000 0.0000 0.0000 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 0.1466 0.1418 ( 9759 PWs) bands (ev): -24.3810 -24.3810 -24.3806 -24.3806 -24.2357 -24.2357 -24.2355 -24.2355 -20.2231 -20.2231 -20.2228 -20.2228 -20.1117 -20.1117 -20.1113 -20.1113 -13.0728 -13.0728 -13.0596 -13.0596 -13.0569 -13.0569 -13.0439 -13.0439 -8.1707 -8.1707 -8.1583 -8.1583 -8.0693 -8.0693 -8.0579 -8.0579 -7.8730 -7.8730 -7.8706 -7.8706 -7.8505 -7.8505 -7.8482 -7.8482 -6.9907 -6.9907 -6.9651 -6.9651 -6.8244 -6.8244 -6.7878 -6.7878 -5.7518 -5.7518 -5.7134 -5.7134 -5.6497 -5.6497 -5.6125 -5.6125 -2.3220 -2.3220 -2.2498 -2.2498 -2.2490 -2.2490 -2.1271 -2.1271 -1.8770 -1.8770 -1.8704 -1.8704 -1.8336 -1.8336 -1.8057 -1.8057 -1.4193 -1.4193 -1.3917 -1.3917 -1.3883 -1.3883 -1.3733 -1.3733 -1.1843 -1.1843 -1.1550 -1.1550 -1.1308 -1.1308 -1.1172 -1.1172 -1.0972 -1.0972 -0.9381 -0.9381 -0.9176 -0.9176 -0.9115 -0.9115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9872 0.9872 0.9104 0.9104 0.8874 0.8874 0.7244 0.7244 0.0000 0.0000 0.0000 0.0000 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 = 0.1429-0.0000-0.0000 ( 9769 PWs) bands (ev): -24.3763 -24.3763 -24.3747 -24.3747 -24.2314 -24.2314 -24.2305 -24.2305 -20.2243 -20.2243 -20.2231 -20.2231 -20.1096 -20.1096 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9996 0.9996 0.9986 0.9986 0.9897 0.9897 0.0247 0.0247 0.0000 0.0000 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 = 0.1429-0.0000 0.1418 ( 9757 PWs) bands (ev): -24.3757 -24.3757 -24.3749 -24.3749 -24.2314 -24.2314 -24.2309 -24.2309 -20.2240 -20.2240 -20.2234 -20.2234 -20.1091 -20.1091 -20.1083 -20.1083 -13.0645 -13.0645 -13.0507 -13.0507 -13.0327 -13.0327 -13.0199 -13.0199 -8.1664 -8.1664 -8.1492 -8.1492 -8.0797 -8.0797 -8.0685 -8.0685 -7.9272 -7.9272 -7.9170 -7.9170 -7.9140 -7.9140 -7.9034 -7.9034 -6.9840 -6.9840 -6.9594 -6.9594 -6.8689 -6.8689 -6.8036 -6.8036 -5.7461 -5.7461 -5.6881 -5.6881 -5.6183 -5.6183 -5.5567 -5.5567 -2.3914 -2.3914 -2.3617 -2.3617 -2.2382 -2.2382 -2.1011 -2.1011 -1.9985 -1.9985 -1.8809 -1.8809 -1.8405 -1.8405 -1.8293 -1.8293 -1.4651 -1.4651 -1.4509 -1.4509 -1.3907 -1.3907 -1.3369 -1.3369 -1.3278 -1.3278 -1.2657 -1.2657 -1.1560 -1.1560 -1.1123 -1.1123 -1.0266 -1.0266 -0.9503 -0.9503 -0.8770 -0.8770 -0.8526 -0.8526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9987 0.9987 0.9043 0.9043 0.1530 0.1530 0.0844 0.0844 0.0010 0.0010 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 = 0.1429 0.1466-0.0000 ( 9765 PWs) bands (ev): -24.3756 -24.3756 -24.3748 -24.3748 -24.2315 -24.2315 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9979 0.9979 0.9013 0.9013 0.1716 0.1716 0.0337 0.0337 0.0004 0.0004 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 = 0.1429 0.1466 0.1418 ( 9771 PWs) bands (ev): -24.3752 -24.3752 -24.3748 -24.3748 -24.2316 -24.2316 -24.2314 -24.2314 -20.2238 -20.2238 -20.2235 -20.2235 -20.1089 -20.1089 -20.1085 -20.1085 -13.0567 -13.0567 -13.0432 -13.0432 -13.0407 -13.0407 -13.0276 -13.0276 -8.1611 -8.1611 -8.1523 -8.1523 -8.0701 -8.0701 -8.0572 -8.0572 -7.9546 -7.9546 -7.9426 -7.9426 -7.9173 -7.9173 -7.9138 -7.9138 -6.9723 -6.9723 -6.9582 -6.9582 -6.8052 -6.8052 -6.7728 -6.7728 -5.7323 -5.7323 -5.7033 -5.7033 -5.6408 -5.6408 -5.6085 -5.6085 -2.3790 -2.3790 -2.3131 -2.3131 -2.2697 -2.2697 -2.0916 -2.0916 -2.0061 -2.0061 -1.9286 -1.9286 -1.8654 -1.8654 -1.8508 -1.8508 -1.4268 -1.4268 -1.3854 -1.3854 -1.3377 -1.3377 -1.3128 -1.3128 -1.2996 -1.2996 -1.2576 -1.2576 -1.1902 -1.1902 -1.1556 -1.1556 -1.0505 -1.0505 -0.9692 -0.9692 -0.8966 -0.8966 -0.8613 -0.8613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9926 0.9926 0.8648 0.8648 0.1607 0.1607 0.0298 0.0298 0.0115 0.0115 0.0005 0.0005 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 = 0.2857-0.0000-0.0000 ( 9733 PWs) bands (ev): -24.3632 -24.3632 -24.3616 -24.3616 -24.2221 -24.2221 -24.2212 -24.2212 -20.2258 -20.2258 -20.2249 -20.2249 -20.1030 -20.1030 -20.1017 -20.1017 -13.0355 -13.0355 -13.0058 -13.0058 -13.0014 -13.0014 -12.9768 -12.9768 -8.1679 -8.1679 -8.1565 -8.1565 -8.1158 -8.1158 -8.1131 -8.1131 -8.0809 -8.0809 -8.0421 -8.0421 -7.9904 -7.9904 -7.9800 -7.9800 -7.0355 -7.0355 -6.9945 -6.9945 -6.8461 -6.8461 -6.7540 -6.7540 -5.6553 -5.6553 -5.6306 -5.6306 -5.6027 -5.6027 -5.5305 -5.5305 -2.6898 -2.6898 -2.4644 -2.4644 -2.1895 -2.1895 -2.1404 -2.1404 -2.1384 -2.1384 -2.0903 -2.0903 -1.9259 -1.9259 -1.6055 -1.6055 -1.5251 -1.5251 -1.4929 -1.4929 -1.4489 -1.4489 -1.4452 -1.4452 -1.4136 -1.4136 -1.3473 -1.3473 -1.2992 -1.2992 -1.0571 -1.0571 -1.0013 -1.0013 -0.9603 -0.9603 -0.8675 -0.8675 -0.8413 -0.8413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9985 0.9985 0.9981 0.9981 0.9806 0.9806 0.2798 0.2798 0.0112 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1418 ( 9766 PWs) bands (ev): -24.3626 -24.3626 -24.3618 -24.3618 -24.2221 -24.2221 -24.2216 -24.2216 -20.2255 -20.2255 -20.2251 -20.2251 -20.1026 -20.1026 -20.1020 -20.1020 -13.0281 -13.0281 -13.0133 -13.0133 -12.9953 -12.9953 -12.9830 -12.9830 -8.1700 -8.1700 -8.1641 -8.1641 -8.1341 -8.1341 -8.1312 -8.1312 -8.0701 -8.0701 -8.0509 -8.0509 -7.9887 -7.9887 -7.9837 -7.9837 -6.9700 -6.9700 -6.9375 -6.9375 -6.8339 -6.8339 -6.7750 -6.7750 -5.6888 -5.6888 -5.6757 -5.6757 -5.5845 -5.5845 -5.5484 -5.5484 -2.6110 -2.6110 -2.4375 -2.4375 -2.3353 -2.3353 -2.2298 -2.2298 -2.0804 -2.0804 -2.0387 -2.0387 -1.8723 -1.8723 -1.8035 -1.8035 -1.4832 -1.4832 -1.4695 -1.4695 -1.4232 -1.4232 -1.4117 -1.4117 -1.3816 -1.3816 -1.3043 -1.3043 -1.2147 -1.2147 -1.0766 -1.0766 -1.0558 -1.0558 -0.9467 -0.9467 -0.9115 -0.9115 -0.8635 -0.8635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.9903 0.9903 0.9778 0.9778 0.8279 0.8279 0.0162 0.0162 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 = 0.2857 0.1466-0.0000 ( 9735 PWs) bands (ev): -24.3625 -24.3625 -24.3617 -24.3617 -24.2222 -24.2222 -24.2217 -24.2217 -20.2255 -20.2255 -20.2250 -20.2250 -20.1027 -20.1027 -20.1020 -20.1020 -13.0271 -13.0271 -13.0100 -13.0100 -12.9986 -12.9986 -12.9841 -12.9841 -8.1493 -8.1493 -8.1387 -8.1387 -8.1146 -8.1146 -8.1133 -8.1133 -8.0768 -8.0768 -8.0587 -8.0587 -8.0272 -8.0272 -8.0104 -8.0104 -7.0164 -7.0164 -6.9983 -6.9983 -6.7792 -6.7792 -6.7335 -6.7335 -5.6489 -5.6489 -5.6366 -5.6366 -5.6222 -5.6222 -5.5837 -5.5837 -2.6612 -2.6612 -2.4593 -2.4593 -2.2813 -2.2813 -2.1144 -2.1144 -2.0876 -2.0876 -1.9830 -1.9830 -1.9240 -1.9240 -1.8004 -1.8004 -1.5134 -1.5134 -1.4811 -1.4811 -1.4572 -1.4572 -1.4295 -1.4295 -1.4085 -1.4085 -1.3205 -1.3205 -1.2481 -1.2481 -1.0773 -1.0773 -1.0379 -1.0379 -1.0139 -1.0139 -0.8611 -0.8611 -0.7751 -0.7751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9992 0.9992 0.9939 0.9939 0.9721 0.9721 0.0514 0.0514 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1466 0.1418 ( 9758 PWs) bands (ev): -24.3621 -24.3621 -24.3617 -24.3617 -24.2223 -24.2223 -24.2220 -24.2220 -20.2254 -20.2254 -20.2251 -20.2251 -20.1025 -20.1025 -20.1022 -20.1022 -13.0201 -13.0201 -13.0058 -13.0058 -13.0036 -13.0036 -12.9905 -12.9905 -8.1543 -8.1543 -8.1439 -8.1439 -8.1337 -8.1337 -8.1290 -8.1290 -8.0688 -8.0688 -8.0590 -8.0590 -8.0307 -8.0307 -8.0162 -8.0162 -6.9486 -6.9486 -6.9331 -6.9331 -6.7797 -6.7797 -6.7503 -6.7503 -5.6862 -5.6862 -5.6796 -5.6796 -5.6127 -5.6127 -5.5933 -5.5933 -2.5582 -2.5582 -2.3842 -2.3842 -2.3210 -2.3210 -2.2374 -2.2374 -2.0947 -2.0947 -2.0657 -2.0657 -1.9819 -1.9819 -1.8611 -1.8611 -1.4664 -1.4664 -1.4462 -1.4462 -1.4004 -1.4004 -1.3939 -1.3939 -1.3453 -1.3453 -1.2696 -1.2696 -1.1838 -1.1838 -1.1209 -1.1209 -1.0806 -1.0806 -0.9653 -0.9653 -0.9087 -0.9087 -0.8551 -0.8551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9982 0.9982 0.9505 0.9505 0.9225 0.9225 0.2514 0.2514 0.0013 0.0013 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 = 0.4286-0.0000-0.0000 ( 9730 PWs) bands (ev): -24.3525 -24.3525 -24.3511 -24.3511 -24.2146 -24.2146 -24.2137 -24.2137 -20.2270 -20.2270 -20.2264 -20.2264 -20.0977 -20.0977 -20.0967 -20.0967 -13.0060 -13.0060 -12.9747 -12.9747 -12.9709 -12.9709 -12.9469 -12.9469 -8.2826 -8.2826 -8.2599 -8.2599 -8.1937 -8.1937 -8.1428 -8.1428 -8.1137 -8.1137 -8.0870 -8.0870 -8.0030 -8.0030 -7.9826 -7.9826 -7.0710 -7.0710 -6.9454 -6.9454 -6.8250 -6.8250 -6.7378 -6.7378 -5.6387 -5.6387 -5.5854 -5.5854 -5.5538 -5.5538 -5.5329 -5.5329 -2.9296 -2.9296 -2.7075 -2.7075 -2.2781 -2.2781 -2.0980 -2.0980 -2.0741 -2.0741 -1.9456 -1.9456 -1.9230 -1.9230 -1.6459 -1.6459 -1.6138 -1.6138 -1.5604 -1.5604 -1.5378 -1.5378 -1.4533 -1.4533 -1.4360 -1.4360 -1.4086 -1.4086 -1.3964 -1.3964 -1.2843 -1.2843 -1.1356 -1.1356 -0.8962 -0.8962 -0.7526 -0.7526 -0.7460 -0.7460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9962 0.9962 0.9723 0.9723 0.9349 0.9349 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1418 ( 9740 PWs) bands (ev): -24.3520 -24.3520 -24.3513 -24.3513 -24.2146 -24.2146 -24.2141 -24.2141 -20.2269 -20.2269 -20.2265 -20.2265 -20.0974 -20.0974 -20.0969 -20.0969 -12.9983 -12.9983 -12.9826 -12.9826 -12.9649 -12.9649 -12.9529 -12.9529 -8.2761 -8.2761 -8.2647 -8.2647 -8.1816 -8.1816 -8.1561 -8.1561 -8.1308 -8.1308 -8.1185 -8.1185 -7.9988 -7.9988 -7.9885 -7.9885 -6.9857 -6.9857 -6.9070 -6.9070 -6.8150 -6.8150 -6.7556 -6.7556 -5.6643 -5.6643 -5.6366 -5.6366 -5.5500 -5.5500 -5.5394 -5.5394 -2.7799 -2.7799 -2.6110 -2.6110 -2.3727 -2.3727 -2.3263 -2.3263 -2.2071 -2.2071 -2.0458 -2.0458 -1.9231 -1.9231 -1.7420 -1.7420 -1.5665 -1.5665 -1.5179 -1.5179 -1.4171 -1.4171 -1.4031 -1.4031 -1.3398 -1.3398 -1.2824 -1.2824 -1.2635 -1.2635 -1.2394 -1.2394 -1.0704 -1.0704 -0.9881 -0.9881 -0.8864 -0.8864 -0.8467 -0.8467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9850 0.9850 0.9591 0.9591 0.1821 0.1821 0.0033 0.0033 0.0008 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1466-0.0000 ( 9729 PWs) bands (ev): -24.3519 -24.3519 -24.3512 -24.3512 -24.2147 -24.2147 -24.2142 -24.2142 -20.2268 -20.2268 -20.2264 -20.2264 -20.0975 -20.0975 -20.0970 -20.0970 -12.9973 -12.9973 -12.9797 -12.9797 -12.9678 -12.9678 -12.9539 -12.9539 -8.2669 -8.2669 -8.2554 -8.2554 -8.1817 -8.1817 -8.1561 -8.1561 -8.1071 -8.1071 -8.0938 -8.0938 -8.0297 -8.0297 -8.0200 -8.0200 -7.0241 -7.0241 -6.9652 -6.9652 -6.7644 -6.7644 -6.7223 -6.7223 -5.6275 -5.6275 -5.6009 -5.6009 -5.5848 -5.5848 -5.5730 -5.5730 -2.7820 -2.7820 -2.5689 -2.5689 -2.4161 -2.4161 -2.2286 -2.2286 -2.2014 -2.2014 -2.0376 -2.0376 -1.9173 -1.9173 -1.7308 -1.7308 -1.6269 -1.6269 -1.5710 -1.5710 -1.5174 -1.5174 -1.4455 -1.4455 -1.3892 -1.3892 -1.3332 -1.3332 -1.2203 -1.2203 -1.1300 -1.1300 -1.0162 -1.0162 -0.9908 -0.9908 -0.8941 -0.8941 -0.7926 -0.7926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.8937 0.8937 0.1207 0.1207 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 = 0.4286 0.1466 0.1418 ( 9739 PWs) bands (ev): -24.3515 -24.3515 -24.3512 -24.3512 -24.2148 -24.2148 -24.2145 -24.2145 -20.2267 -20.2267 -20.2265 -20.2265 -20.0973 -20.0973 -20.0970 -20.0970 -12.9900 -12.9900 -12.9754 -12.9754 -12.9732 -12.9732 -12.9604 -12.9604 -8.2633 -8.2633 -8.2572 -8.2572 -8.1758 -8.1758 -8.1629 -8.1629 -8.1277 -8.1277 -8.1216 -8.1216 -8.0280 -8.0280 -8.0225 -8.0225 -6.9442 -6.9442 -6.9051 -6.9051 -6.7710 -6.7710 -6.7402 -6.7402 -5.6597 -5.6597 -5.6459 -5.6459 -5.5831 -5.5831 -5.5768 -5.5768 -2.6504 -2.6504 -2.5166 -2.5166 -2.4169 -2.4169 -2.3054 -2.3054 -2.2466 -2.2466 -2.1492 -2.1492 -2.0441 -2.0441 -1.8437 -1.8437 -1.5104 -1.5104 -1.4891 -1.4891 -1.4473 -1.4473 -1.4112 -1.4112 -1.3866 -1.3866 -1.2570 -1.2570 -1.1941 -1.1941 -1.1146 -1.1146 -1.0595 -1.0595 -0.9544 -0.9544 -0.9414 -0.9414 -0.8739 -0.8739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9983 0.9983 0.9769 0.9769 0.8745 0.8745 0.0005 0.0005 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 -1.3602 ev ! total energy = -324.14894522 Ry Harris-Foulkes estimate = -324.14894522 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -192.97378305 Ry hartree contribution = 120.31515006 Ry xc contribution = -87.50074714 Ry ewald contribution = -163.98792410 Ry smearing contrib. (-TS) = -0.00164098 Ry convergence has been achieved in 18 iterations Writing output data file N2.save init_run : 1.86s CPU 1.96s WALL ( 1 calls) electrons : 68.90s CPU 69.99s WALL ( 1 calls) Called by init_run: wfcinit : 1.67s CPU 1.73s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 58.25s CPU 59.15s WALL ( 18 calls) sum_band : 10.08s CPU 10.20s WALL ( 18 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 19 calls) v_h : 0.01s CPU 0.01s WALL ( 19 calls) v_xc : 0.14s CPU 0.14s WALL ( 19 calls) newd : 0.22s CPU 0.23s WALL ( 19 calls) mix_rho : 0.10s CPU 0.11s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.16s WALL ( 592 calls) cegterg : 56.94s CPU 57.71s WALL ( 288 calls) Called by sum_band: sum_band:bec : 0.45s CPU 0.45s WALL ( 288 calls) addusdens : 0.14s CPU 0.14s WALL ( 18 calls) Called by *egterg: h_psi : 38.30s CPU 39.03s WALL ( 802 calls) s_psi : 2.54s CPU 2.52s WALL ( 802 calls) g_psi : 0.04s CPU 0.06s WALL ( 498 calls) cdiaghg : 11.10s CPU 11.14s WALL ( 786 calls) cegterg:over : 2.33s CPU 2.37s WALL ( 498 calls) cegterg:upda : 1.31s CPU 1.27s WALL ( 498 calls) cegterg:last : 0.78s CPU 0.75s WALL ( 288 calls) cdiaghg:chol : 0.57s CPU 0.50s WALL ( 786 calls) cdiaghg:inve : 0.27s CPU 0.29s WALL ( 786 calls) cdiaghg:para : 0.60s CPU 0.65s WALL ( 1572 calls) Called by h_psi: h_psi:vloc : 32.88s CPU 33.61s WALL ( 802 calls) h_psi:vnl : 5.25s CPU 5.27s WALL ( 802 calls) add_vuspsi : 2.20s CPU 2.22s WALL ( 802 calls) General routines calbec : 4.37s CPU 4.39s WALL ( 1090 calls) fft : 0.36s CPU 0.36s WALL ( 573 calls) ffts : 0.03s CPU 0.04s WALL ( 148 calls) fftw : 38.12s CPU 38.95s WALL ( 309456 calls) interpolate : 0.14s CPU 0.14s WALL ( 148 calls) Parallel routines fft_scatter : 27.57s CPU 28.27s WALL ( 310177 calls) PWSCF : 1m14.40s CPU 1m16.60s WALL This run was terminated on: 8: 1:38 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=