Program PWSCF v.5.4.0 starts on 21Mar2017 at 20:55:30 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 23 6 2263 1101 162 Max 38 24 7 2276 1132 171 Sum 2725 1695 481 163417 80461 11993 bravais-lattice index = 14 lattice parameter (alat) = 6.9542 a.u. unit-cell volume = 1683.8901 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 50.0000 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)= 6.954192 celldm(2)= 2.211957 celldm(3)= 2.263587 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 2.211957 0.000000 ) a(3) = ( 0.000000 0.000000 2.263587 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.452088 -0.000000 ) b(3) = ( 0.000000 0.000000 0.441777 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 F 7.00 18.99840 F( 1.00) 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 ) ( -1.1059783 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1317935 ) 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 ) ( 1.1059783 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.1317935 ) 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 ) ( 1.1059783 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.1317935 ) 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 ) ( -1.1059783 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.1317935 ) 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 0.1472589), wk = 0.0317460 k( 3) = ( 0.0000000 0.1506962 -0.0000000), wk = 0.0317460 k( 4) = ( 0.0000000 0.1506962 0.1472589), wk = 0.0634921 k( 5) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0317460 k( 6) = ( 0.1428571 -0.0000000 0.1472589), wk = 0.0634921 k( 7) = ( 0.1428571 0.1506962 -0.0000000), wk = 0.0634921 k( 8) = ( 0.1428571 0.1506962 0.1472589), wk = 0.1269841 k( 9) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0317460 k( 10) = ( 0.2857143 -0.0000000 0.1472589), wk = 0.0634921 k( 11) = ( 0.2857143 0.1506962 -0.0000000), wk = 0.0634921 k( 12) = ( 0.2857143 0.1506962 0.1472589), wk = 0.1269841 k( 13) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0317460 k( 14) = ( 0.4285714 -0.0000000 0.1472589), wk = 0.0634921 k( 15) = ( 0.4285714 0.1506962 -0.0000000), wk = 0.0634921 k( 16) = ( 0.4285714 0.1506962 0.1472589), 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: 163417 G-vectors FFT dimensions: ( 40, 90, 90) Smooth grid: 80461 G-vectors FFT dimensions: ( 32, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 284, 92) NL pseudopotentials 0.36 Mb ( 142, 168) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2268) G-vector shells 0.01 Mb ( 1153) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.59 Mb ( 284, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.47 Mb ( 168, 2, 92) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 75.99997, renormalised to 76.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 8.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 6.8 secs total energy = -461.62766444 Ry Harris-Foulkes estimate = -469.19614066 Ry estimated scf accuracy < 9.07017036 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 14.4 secs total energy = -465.07316297 Ry Harris-Foulkes estimate = -491.53600303 Ry estimated scf accuracy < 96.75039183 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 20.3 secs total energy = -467.74271719 Ry Harris-Foulkes estimate = -470.44931434 Ry estimated scf accuracy < 52.23666453 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 24.3 secs total energy = -466.47663965 Ry Harris-Foulkes estimate = -468.34416848 Ry estimated scf accuracy < 19.13167682 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 28.4 secs total energy = -467.77609280 Ry Harris-Foulkes estimate = -467.78328836 Ry estimated scf accuracy < 0.55361197 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-04, avg # of iterations = 5.1 total cpu time spent up to now is 34.6 secs total energy = -467.95138498 Ry Harris-Foulkes estimate = -468.10278910 Ry estimated scf accuracy < 3.51590924 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-04, avg # of iterations = 1.0 total cpu time spent up to now is 38.7 secs total energy = -467.76707234 Ry Harris-Foulkes estimate = -467.96331383 Ry estimated scf accuracy < 2.27035849 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-04, avg # of iterations = 1.4 total cpu time spent up to now is 42.9 secs total energy = -467.83763468 Ry Harris-Foulkes estimate = -467.83877398 Ry estimated scf accuracy < 0.05179790 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-05, avg # of iterations = 4.7 total cpu time spent up to now is 49.3 secs total energy = -467.86156340 Ry Harris-Foulkes estimate = -467.86143689 Ry estimated scf accuracy < 0.02366827 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-05, avg # of iterations = 1.0 total cpu time spent up to now is 53.4 secs total energy = -467.86684175 Ry Harris-Foulkes estimate = -467.86201586 Ry estimated scf accuracy < 0.03599101 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-05, avg # of iterations = 4.1 total cpu time spent up to now is 60.6 secs total energy = -467.73321871 Ry Harris-Foulkes estimate = -467.93059872 Ry estimated scf accuracy < 3.42153760 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-05, avg # of iterations = 4.5 total cpu time spent up to now is 68.4 secs total energy = -467.90907638 Ry Harris-Foulkes estimate = -467.87346802 Ry estimated scf accuracy < 0.37512214 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-05, avg # of iterations = 3.4 total cpu time spent up to now is 74.0 secs total energy = -467.86385831 Ry Harris-Foulkes estimate = -467.92877846 Ry estimated scf accuracy < 1.71049814 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-05, avg # of iterations = 3.7 total cpu time spent up to now is 79.4 secs total energy = -467.86906955 Ry Harris-Foulkes estimate = -467.88339624 Ry estimated scf accuracy < 0.38431508 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-05, avg # of iterations = 2.2 total cpu time spent up to now is 84.1 secs total energy = -467.87443631 Ry Harris-Foulkes estimate = -467.87552434 Ry estimated scf accuracy < 0.16727680 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-05, avg # of iterations = 1.2 total cpu time spent up to now is 88.3 secs total energy = -467.87126621 Ry Harris-Foulkes estimate = -467.87587219 Ry estimated scf accuracy < 0.21461289 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-05, avg # of iterations = 1.0 total cpu time spent up to now is 92.4 secs total energy = -467.85461040 Ry Harris-Foulkes estimate = -467.87465253 Ry estimated scf accuracy < 0.12943254 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-05, avg # of iterations = 1.9 total cpu time spent up to now is 96.9 secs total energy = -467.85803562 Ry Harris-Foulkes estimate = -467.85891963 Ry estimated scf accuracy < 0.04925920 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-05, avg # of iterations = 1.2 total cpu time spent up to now is 101.1 secs total energy = -467.85235487 Ry Harris-Foulkes estimate = -467.85922129 Ry estimated scf accuracy < 0.11211564 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-05, avg # of iterations = 2.2 total cpu time spent up to now is 105.7 secs total energy = -467.85361537 Ry Harris-Foulkes estimate = -467.85496996 Ry estimated scf accuracy < 0.01552820 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-05, avg # of iterations = 3.8 total cpu time spent up to now is 111.2 secs total energy = -467.85514411 Ry Harris-Foulkes estimate = -467.85540059 Ry estimated scf accuracy < 0.00530431 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-06, avg # of iterations = 1.6 total cpu time spent up to now is 116.0 secs total energy = -467.85524963 Ry Harris-Foulkes estimate = -467.85531030 Ry estimated scf accuracy < 0.00099317 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 2.2 total cpu time spent up to now is 121.3 secs total energy = -467.85531974 Ry Harris-Foulkes estimate = -467.85532203 Ry estimated scf accuracy < 0.00002591 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-08, avg # of iterations = 4.3 total cpu time spent up to now is 127.8 secs total energy = -467.85533862 Ry Harris-Foulkes estimate = -467.85533967 Ry estimated scf accuracy < 0.00001936 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-08, avg # of iterations = 1.0 total cpu time spent up to now is 131.9 secs total energy = -467.85533883 Ry Harris-Foulkes estimate = -467.85533897 Ry estimated scf accuracy < 0.00000142 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 3.9 total cpu time spent up to now is 137.4 secs total energy = -467.85533901 Ry Harris-Foulkes estimate = -467.85533906 Ry estimated scf accuracy < 0.00000078 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 1.4 total cpu time spent up to now is 141.7 secs total energy = -467.85533903 Ry Harris-Foulkes estimate = -467.85533903 Ry estimated scf accuracy < 0.00000009 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 4.1 total cpu time spent up to now is 147.3 secs total energy = -467.85533904 Ry Harris-Foulkes estimate = -467.85533904 Ry estimated scf accuracy < 0.00000008 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.96E-11, avg # of iterations = 1.0 total cpu time spent up to now is 151.3 secs total energy = -467.85533904 Ry Harris-Foulkes estimate = -467.85533904 Ry estimated scf accuracy < 0.00000002 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-11, avg # of iterations = 1.8 total cpu time spent up to now is 155.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10035 PWs) bands (ev): -24.4201 -24.4201 -24.3772 -24.3772 -24.3221 -24.3221 -24.2886 -24.2886 -24.0560 -24.0560 -24.0498 -24.0498 -23.9869 -23.9869 -23.9823 -23.9823 -16.4539 -16.4539 -16.4521 -16.4521 -16.4515 -16.4515 -16.4511 -16.4511 -6.3678 -6.3678 -6.2709 -6.2709 -6.2593 -6.2593 -6.1900 -6.1900 -6.1464 -6.1464 -5.9786 -5.9786 -5.8891 -5.8891 -5.8386 -5.8386 -5.7162 -5.7162 -5.7108 -5.7108 -5.5462 -5.5462 -5.5424 -5.5424 -5.4907 -5.4907 -5.4674 -5.4674 -5.3174 -5.3174 -5.2797 -5.2797 -5.2280 -5.2280 -5.2105 -5.2105 -5.1471 -5.1471 -5.0878 -5.0878 -5.0389 -5.0389 -5.0310 -5.0310 -4.7677 -4.7677 -4.7617 -4.7617 -4.7461 -4.7461 -4.6990 -4.6990 -4.4436 -4.4436 -4.4182 -4.4182 -4.4109 -4.4109 -4.3382 -4.3382 -4.2759 -4.2759 -4.2533 -4.2533 -4.2181 -4.2181 -4.2177 -4.2177 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 0.0199 0.0199 0.0031 0.0031 0.0018 0.0018 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 0.1473 ( 10036 PWs) bands (ev): -24.4057 -24.4057 -24.3810 -24.3810 -24.3238 -24.3238 -24.3037 -24.3037 -24.0513 -24.0513 -24.0482 -24.0482 -23.9858 -23.9858 -23.9834 -23.9834 -16.4534 -16.4534 -16.4525 -16.4525 -16.4514 -16.4514 -16.4512 -16.4512 -6.4256 -6.4256 -6.3716 -6.3716 -6.2186 -6.2186 -6.1425 -6.1425 -6.1327 -6.1327 -6.0078 -6.0078 -5.8395 -5.8395 -5.7441 -5.7441 -5.6784 -5.6784 -5.6633 -5.6633 -5.6230 -5.6230 -5.5795 -5.5795 -5.4923 -5.4923 -5.4456 -5.4456 -5.2977 -5.2977 -5.2861 -5.2861 -5.2327 -5.2327 -5.2284 -5.2284 -5.1518 -5.1518 -5.1433 -5.1433 -5.0109 -5.0109 -4.9428 -4.9428 -4.9015 -4.9015 -4.7789 -4.7789 -4.7126 -4.7126 -4.5255 -4.5255 -4.5134 -4.5134 -4.4329 -4.4329 -4.4100 -4.4100 -4.3187 -4.3187 -4.3087 -4.3087 -4.2716 -4.2716 -4.2611 -4.2611 -4.2335 -4.2335 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 0.8930 0.8930 0.7746 0.7746 0.0092 0.0092 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1507-0.0000 ( 10076 PWs) bands (ev): -24.4079 -24.4079 -24.3851 -24.3851 -24.3183 -24.3183 -24.3001 -24.3001 -24.0545 -24.0545 -24.0514 -24.0514 -23.9841 -23.9841 -23.9818 -23.9818 -16.4532 -16.4532 -16.4519 -16.4519 -16.4518 -16.4518 -16.4516 -16.4516 -6.3948 -6.3948 -6.3387 -6.3387 -6.2179 -6.2179 -6.1360 -6.1360 -6.0833 -6.0833 -5.9940 -5.9940 -5.9190 -5.9190 -5.9105 -5.9105 -5.7841 -5.7841 -5.6427 -5.6427 -5.5444 -5.5444 -5.5006 -5.5006 -5.4898 -5.4898 -5.4589 -5.4589 -5.3237 -5.3237 -5.3124 -5.3124 -5.1978 -5.1978 -5.1684 -5.1684 -5.1495 -5.1495 -5.1316 -5.1316 -5.0567 -5.0567 -4.9781 -4.9781 -4.8653 -4.8653 -4.7676 -4.7676 -4.6457 -4.6457 -4.5299 -4.5299 -4.4505 -4.4505 -4.4150 -4.4150 -4.4069 -4.4069 -4.3829 -4.3829 -4.3003 -4.3003 -4.2453 -4.2453 -4.2415 -4.2415 -4.2324 -4.2324 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 0.9202 0.9202 0.0327 0.0327 0.0025 0.0025 0.0014 0.0014 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1507 0.1473 ( 10035 PWs) bands (ev): -24.3951 -24.3951 -24.3807 -24.3807 -24.3270 -24.3270 -24.3148 -24.3148 -24.0505 -24.0505 -24.0490 -24.0490 -23.9835 -23.9835 -23.9823 -23.9823 -16.4529 -16.4529 -16.4524 -16.4524 -16.4516 -16.4516 -16.4516 -16.4516 -6.4052 -6.4052 -6.3504 -6.3504 -6.3037 -6.3037 -6.2594 -6.2594 -5.9906 -5.9906 -5.9456 -5.9456 -5.8266 -5.8266 -5.7868 -5.7868 -5.7357 -5.7357 -5.6902 -5.6902 -5.5992 -5.5992 -5.5848 -5.5848 -5.4413 -5.4413 -5.4195 -5.4195 -5.3463 -5.3463 -5.3373 -5.3373 -5.1725 -5.1725 -5.1651 -5.1651 -5.1546 -5.1546 -5.1444 -5.1444 -4.9997 -4.9997 -4.9515 -4.9515 -4.9039 -4.9039 -4.8859 -4.8859 -4.5434 -4.5434 -4.4996 -4.4996 -4.4898 -4.4898 -4.4279 -4.4279 -4.3886 -4.3886 -4.3462 -4.3462 -4.3057 -4.3057 -4.2997 -4.2997 -4.2817 -4.2817 -4.2575 -4.2575 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 0.9688 0.9688 0.5555 0.5555 0.3767 0.3767 0.0064 0.0064 0.0004 0.0004 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 ( 10047 PWs) bands (ev): -24.4144 -24.4144 -24.3738 -24.3738 -24.3166 -24.3166 -24.2845 -24.2845 -24.0526 -24.0526 -24.0470 -24.0470 -23.9861 -23.9861 -23.9819 -23.9819 -16.4485 -16.4485 -16.4433 -16.4433 -16.4372 -16.4372 -16.4329 -16.4329 -6.3621 -6.3621 -6.3105 -6.3105 -6.2538 -6.2538 -6.1184 -6.1184 -6.0939 -6.0939 -6.0542 -6.0542 -5.8879 -5.8879 -5.8561 -5.8561 -5.8194 -5.8194 -5.6703 -5.6703 -5.6678 -5.6678 -5.6650 -5.6650 -5.6180 -5.6180 -5.5162 -5.5162 -5.4602 -5.4602 -5.3740 -5.3740 -5.3344 -5.3344 -5.2951 -5.2951 -5.1624 -5.1624 -5.0516 -5.0516 -4.9283 -4.9283 -4.8694 -4.8694 -4.7696 -4.7696 -4.7343 -4.7343 -4.6360 -4.6360 -4.5802 -4.5802 -4.3993 -4.3993 -4.3904 -4.3904 -4.3743 -4.3743 -4.3329 -4.3329 -4.3166 -4.3166 -4.3078 -4.3078 -4.3059 -4.3059 -4.2457 -4.2457 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 0.9979 0.9979 0.0008 0.0008 0.0004 0.0004 0.0001 0.0001 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 0.1473 ( 10046 PWs) bands (ev): -24.4006 -24.4006 -24.3773 -24.3773 -24.3183 -24.3183 -24.2992 -24.2992 -24.0482 -24.0482 -24.0454 -24.0454 -23.9850 -23.9850 -23.9829 -23.9829 -16.4472 -16.4472 -16.4446 -16.4446 -16.4362 -16.4362 -16.4340 -16.4340 -6.4081 -6.4081 -6.3639 -6.3639 -6.2591 -6.2591 -6.1809 -6.1809 -6.0988 -6.0988 -6.0149 -6.0149 -5.8388 -5.8388 -5.7883 -5.7883 -5.7215 -5.7215 -5.7030 -5.7030 -5.6900 -5.6900 -5.6294 -5.6294 -5.5587 -5.5587 -5.5130 -5.5130 -5.4536 -5.4536 -5.4103 -5.4103 -5.2911 -5.2911 -5.2283 -5.2283 -5.1547 -5.1547 -5.1454 -5.1454 -4.9222 -4.9222 -4.9067 -4.9067 -4.8694 -4.8694 -4.7937 -4.7937 -4.6103 -4.6103 -4.5186 -4.5186 -4.4526 -4.4526 -4.4116 -4.4116 -4.3852 -4.3852 -4.3519 -4.3519 -4.3047 -4.3047 -4.2861 -4.2861 -4.2722 -4.2722 -4.2406 -4.2406 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 0.8343 0.8343 0.0378 0.0378 0.0019 0.0019 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 = 0.1429 0.1507-0.0000 ( 10058 PWs) bands (ev): -24.4027 -24.4027 -24.3812 -24.3812 -24.3130 -24.3130 -24.2956 -24.2956 -24.0512 -24.0512 -24.0484 -24.0484 -23.9834 -23.9834 -23.9813 -23.9813 -16.4457 -16.4457 -16.4407 -16.4407 -16.4401 -16.4401 -16.4355 -16.4355 -6.3884 -6.3884 -6.3615 -6.3615 -6.2212 -6.2212 -6.1544 -6.1544 -6.0379 -6.0379 -6.0071 -6.0071 -5.9277 -5.9277 -5.9171 -5.9171 -5.8338 -5.8338 -5.7652 -5.7652 -5.6042 -5.6042 -5.5551 -5.5551 -5.5246 -5.5246 -5.5033 -5.5033 -5.4681 -5.4681 -5.4236 -5.4236 -5.2325 -5.2325 -5.2115 -5.2115 -5.1650 -5.1650 -5.1198 -5.1198 -4.9631 -4.9631 -4.9328 -4.9328 -4.8477 -4.8477 -4.7681 -4.7681 -4.6037 -4.6037 -4.5496 -4.5496 -4.4183 -4.4183 -4.3965 -4.3965 -4.3828 -4.3828 -4.3645 -4.3645 -4.3045 -4.3045 -4.2868 -4.2868 -4.2793 -4.2793 -4.2467 -4.2467 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 0.9800 0.9800 0.0032 0.0032 0.0006 0.0006 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1507 0.1473 ( 10041 PWs) bands (ev): -24.3905 -24.3905 -24.3771 -24.3771 -24.3212 -24.3212 -24.3098 -24.3098 -24.0475 -24.0475 -24.0461 -24.0461 -23.9829 -23.9829 -23.9818 -23.9818 -16.4445 -16.4445 -16.4419 -16.4419 -16.4390 -16.4390 -16.4366 -16.4366 -6.4011 -6.4011 -6.3473 -6.3473 -6.3208 -6.3208 -6.2688 -6.2688 -6.0203 -6.0203 -5.9875 -5.9875 -5.8513 -5.8513 -5.8257 -5.8257 -5.7856 -5.7856 -5.7353 -5.7353 -5.6129 -5.6129 -5.5512 -5.5512 -5.5197 -5.5197 -5.4699 -5.4699 -5.4053 -5.4053 -5.3761 -5.3761 -5.2382 -5.2382 -5.2045 -5.2045 -5.1659 -5.1659 -5.1544 -5.1544 -4.9920 -4.9920 -4.9714 -4.9714 -4.9196 -4.9196 -4.9028 -4.9028 -4.5569 -4.5569 -4.5033 -4.5033 -4.4368 -4.4368 -4.3840 -4.3840 -4.3739 -4.3739 -4.3646 -4.3646 -4.3362 -4.3362 -4.3222 -4.3222 -4.2688 -4.2688 -4.2338 -4.2338 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 0.9883 0.9883 0.6200 0.6200 0.0122 0.0122 0.0003 0.0003 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 = 0.2857-0.0000-0.0000 ( 10056 PWs) bands (ev): -24.4017 -24.4017 -24.3661 -24.3661 -24.3040 -24.3040 -24.2750 -24.2750 -24.0451 -24.0451 -24.0406 -24.0406 -23.9845 -23.9845 -23.9810 -23.9810 -16.4334 -16.4334 -16.4190 -16.4190 -16.4089 -16.4089 -16.3950 -16.3950 -6.3749 -6.3749 -6.3493 -6.3493 -6.2146 -6.2146 -6.1613 -6.1613 -6.1227 -6.1227 -6.0732 -6.0732 -6.0035 -6.0035 -5.9854 -5.9854 -5.9568 -5.9568 -5.8527 -5.8527 -5.8243 -5.8243 -5.7650 -5.7650 -5.6983 -5.6983 -5.5676 -5.5676 -5.5078 -5.5078 -5.4202 -5.4202 -5.3886 -5.3886 -5.3640 -5.3640 -5.1470 -5.1470 -5.0704 -5.0704 -4.8286 -4.8286 -4.8024 -4.8024 -4.7851 -4.7851 -4.7252 -4.7252 -4.5608 -4.5608 -4.5247 -4.5247 -4.4516 -4.4516 -4.4245 -4.4245 -4.4074 -4.4074 -4.3663 -4.3663 -4.3581 -4.3581 -4.3231 -4.3231 -4.3062 -4.3062 -4.2463 -4.2463 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 0.9911 0.9911 0.8875 0.8875 0.0352 0.0352 0.0050 0.0050 0.0014 0.0014 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1473 ( 10066 PWs) bands (ev): -24.3891 -24.3891 -24.3689 -24.3689 -24.3057 -24.3057 -24.2888 -24.2888 -24.0412 -24.0412 -24.0390 -24.0390 -23.9836 -23.9836 -23.9819 -23.9819 -16.4298 -16.4298 -16.4226 -16.4226 -16.4054 -16.4054 -16.3985 -16.3985 -6.3702 -6.3702 -6.3481 -6.3481 -6.3250 -6.3250 -6.2587 -6.2587 -6.1476 -6.1476 -6.0942 -6.0942 -6.0135 -6.0135 -5.9499 -5.9499 -5.8275 -5.8275 -5.7780 -5.7780 -5.7425 -5.7425 -5.6874 -5.6874 -5.6352 -5.6352 -5.5484 -5.5484 -5.5360 -5.5360 -5.4649 -5.4649 -5.3764 -5.3764 -5.2956 -5.2956 -5.1547 -5.1547 -5.1406 -5.1406 -4.9398 -4.9398 -4.8773 -4.8773 -4.8199 -4.8199 -4.7872 -4.7872 -4.5822 -4.5822 -4.5276 -4.5276 -4.4307 -4.4307 -4.4243 -4.4243 -4.3715 -4.3715 -4.3470 -4.3470 -4.3309 -4.3309 -4.2960 -4.2960 -4.2697 -4.2697 -4.2532 -4.2532 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 0.9982 0.9982 0.9068 0.9068 0.0078 0.0078 0.0049 0.0049 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1507-0.0000 ( 10058 PWs) bands (ev): -24.3912 -24.3912 -24.3724 -24.3724 -24.3008 -24.3008 -24.2853 -24.2853 -24.0440 -24.0440 -24.0417 -24.0417 -23.9822 -23.9822 -23.9804 -23.9804 -16.4273 -16.4273 -16.4150 -16.4150 -16.4130 -16.4130 -16.4010 -16.4010 -6.4118 -6.4118 -6.3804 -6.3804 -6.2036 -6.2036 -6.1998 -6.1998 -6.0867 -6.0867 -6.0829 -6.0829 -6.0440 -6.0440 -5.9899 -5.9899 -5.9049 -5.9049 -5.7848 -5.7848 -5.7274 -5.7274 -5.7248 -5.7248 -5.6640 -5.6640 -5.6365 -5.6365 -5.5663 -5.5663 -5.4852 -5.4852 -5.2659 -5.2659 -5.2390 -5.2390 -5.1656 -5.1656 -5.1318 -5.1318 -4.9789 -4.9789 -4.9049 -4.9049 -4.7937 -4.7937 -4.7517 -4.7517 -4.5768 -4.5768 -4.4759 -4.4759 -4.4566 -4.4566 -4.4129 -4.4129 -4.3845 -4.3845 -4.3616 -4.3616 -4.3315 -4.3315 -4.3176 -4.3176 -4.2889 -4.2889 -4.2477 -4.2477 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 0.9972 0.9972 0.1788 0.1788 0.0504 0.0504 0.0021 0.0021 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 0.1507 0.1473 ( 10053 PWs) bands (ev): -24.3803 -24.3803 -24.3688 -24.3688 -24.3080 -24.3080 -24.2982 -24.2982 -24.0406 -24.0406 -24.0395 -24.0395 -23.9817 -23.9817 -23.9809 -23.9809 -16.4238 -16.4238 -16.4166 -16.4166 -16.4116 -16.4116 -16.4045 -16.4045 -6.4076 -6.4076 -6.3768 -6.3768 -6.3175 -6.3175 -6.2971 -6.2971 -6.1109 -6.1109 -6.0629 -6.0629 -6.0200 -6.0200 -5.9318 -5.9318 -5.8462 -5.8462 -5.7731 -5.7731 -5.7082 -5.7082 -5.6863 -5.6863 -5.5792 -5.5792 -5.5339 -5.5339 -5.4870 -5.4870 -5.4570 -5.4570 -5.3087 -5.3087 -5.2670 -5.2670 -5.1960 -5.1960 -5.1639 -5.1639 -5.0285 -5.0285 -4.9198 -4.9198 -4.8965 -4.8965 -4.8820 -4.8820 -4.5568 -4.5568 -4.4714 -4.4714 -4.4479 -4.4479 -4.4286 -4.4286 -4.3679 -4.3679 -4.3319 -4.3319 -4.3118 -4.3118 -4.3032 -4.3032 -4.2749 -4.2749 -4.2369 -4.2369 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 0.9881 0.9881 0.1354 0.1354 0.0272 0.0272 0.0067 0.0067 0.0001 0.0001 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 ( 10092 PWs) bands (ev): -24.3916 -24.3916 -24.3600 -24.3600 -24.2937 -24.2937 -24.2672 -24.2672 -24.0390 -24.0390 -24.0355 -24.0355 -23.9833 -23.9833 -23.9806 -23.9806 -16.4209 -16.4209 -16.3989 -16.3989 -16.3862 -16.3862 -16.3645 -16.3645 -6.4089 -6.4089 -6.3268 -6.3268 -6.2835 -6.2835 -6.2477 -6.2477 -6.2402 -6.2402 -6.1561 -6.1561 -6.1284 -6.1284 -6.1218 -6.1218 -6.0462 -6.0462 -6.0062 -6.0062 -5.7473 -5.7473 -5.7330 -5.7330 -5.6701 -5.6701 -5.5943 -5.5943 -5.4769 -5.4769 -5.4164 -5.4164 -5.3720 -5.3720 -5.2986 -5.2986 -5.2123 -5.2123 -5.0751 -5.0751 -4.8297 -4.8297 -4.8156 -4.8156 -4.7896 -4.7896 -4.7323 -4.7323 -4.7117 -4.7117 -4.6305 -4.6305 -4.5713 -4.5713 -4.5226 -4.5226 -4.4170 -4.4170 -4.3824 -4.3824 -4.3533 -4.3533 -4.2772 -4.2772 -4.2430 -4.2430 -4.1642 -4.1642 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 0.9959 0.9959 0.8713 0.8713 0.0029 0.0029 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1473 ( 10076 PWs) bands (ev): -24.3800 -24.3800 -24.3622 -24.3622 -24.2953 -24.2953 -24.2801 -24.2801 -24.0355 -24.0355 -24.0338 -24.0338 -23.9826 -23.9826 -23.9813 -23.9813 -16.4154 -16.4154 -16.4044 -16.4044 -16.3808 -16.3808 -16.3700 -16.3700 -6.3612 -6.3612 -6.3383 -6.3383 -6.3251 -6.3251 -6.2940 -6.2940 -6.2707 -6.2707 -6.2272 -6.2272 -6.2116 -6.2116 -6.1037 -6.1037 -5.9447 -5.9447 -5.8606 -5.8606 -5.7696 -5.7696 -5.6587 -5.6587 -5.6230 -5.6230 -5.5920 -5.5920 -5.4670 -5.4670 -5.4298 -5.4298 -5.3319 -5.3319 -5.3106 -5.3106 -5.2109 -5.2109 -5.1522 -5.1522 -4.9634 -4.9634 -4.8652 -4.8652 -4.8164 -4.8164 -4.7872 -4.7872 -4.6512 -4.6512 -4.6168 -4.6168 -4.5408 -4.5408 -4.4335 -4.4335 -4.4029 -4.4029 -4.3633 -4.3633 -4.2978 -4.2978 -4.2928 -4.2928 -4.2794 -4.2794 -4.1995 -4.1995 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 0.9626 0.9626 0.0096 0.0096 0.0010 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1507-0.0000 ( 10056 PWs) bands (ev): -24.3820 -24.3820 -24.3654 -24.3654 -24.2909 -24.2909 -24.2768 -24.2768 -24.0381 -24.0381 -24.0364 -24.0364 -23.9813 -23.9813 -23.9799 -23.9799 -16.4123 -16.4123 -16.3949 -16.3949 -16.3903 -16.3903 -16.3732 -16.3732 -6.4331 -6.4331 -6.3746 -6.3746 -6.2358 -6.2358 -6.2272 -6.2272 -6.2109 -6.2109 -6.1775 -6.1775 -6.1686 -6.1686 -6.0886 -6.0886 -5.9567 -5.9567 -5.8869 -5.8869 -5.8288 -5.8288 -5.7322 -5.7322 -5.6706 -5.6706 -5.6593 -5.6593 -5.6195 -5.6195 -5.5187 -5.5187 -5.2436 -5.2436 -5.2324 -5.2324 -5.1872 -5.1872 -5.1288 -5.1288 -4.9539 -4.9539 -4.8666 -4.8666 -4.7744 -4.7744 -4.7304 -4.7304 -4.6067 -4.6067 -4.5475 -4.5475 -4.5267 -4.5267 -4.5050 -4.5050 -4.3927 -4.3927 -4.3824 -4.3824 -4.2995 -4.2995 -4.2864 -4.2864 -4.2446 -4.2446 -4.2360 -4.2360 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 0.9997 0.9997 0.9768 0.9768 0.9012 0.9012 0.6492 0.6492 0.0005 0.0005 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1507 0.1473 ( 10071 PWs) bands (ev): -24.3722 -24.3722 -24.3622 -24.3622 -24.2972 -24.2972 -24.2886 -24.2886 -24.0351 -24.0351 -24.0342 -24.0342 -23.9810 -23.9810 -23.9803 -23.9803 -16.4068 -16.4068 -16.3959 -16.3959 -16.3895 -16.3895 -16.3786 -16.3786 -6.4081 -6.4081 -6.3800 -6.3800 -6.3482 -6.3482 -6.3086 -6.3086 -6.1972 -6.1972 -6.1674 -6.1674 -6.1345 -6.1345 -6.0014 -6.0014 -5.9713 -5.9713 -5.8845 -5.8845 -5.7913 -5.7913 -5.7673 -5.7673 -5.6784 -5.6784 -5.6168 -5.6168 -5.4752 -5.4752 -5.4096 -5.4096 -5.3172 -5.3172 -5.2647 -5.2647 -5.2268 -5.2268 -5.1747 -5.1747 -4.9752 -4.9752 -4.8888 -4.8888 -4.8485 -4.8485 -4.8346 -4.8346 -4.5529 -4.5529 -4.5139 -4.5139 -4.4687 -4.4687 -4.4479 -4.4479 -4.3678 -4.3678 -4.3564 -4.3564 -4.3235 -4.3235 -4.3019 -4.3019 -4.2590 -4.2590 -4.2347 -4.2347 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 0.9843 0.9843 0.7804 0.7804 0.1139 0.1139 0.0271 0.0271 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -4.4966 ev ! total energy = -467.85533903 Ry Harris-Foulkes estimate = -467.85533904 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -274.98190897 Ry hartree contribution = 166.41682408 Ry xc contribution = -94.09154302 Ry ewald contribution = -265.19731508 Ry smearing contrib. (-TS) = -0.00139605 Ry convergence has been achieved in 30 iterations Writing output data file NF2.save init_run : 3.72s CPU 2.01s WALL ( 1 calls) electrons : 276.66s CPU 152.89s WALL ( 1 calls) Called by init_run: wfcinit : 3.12s CPU 1.64s WALL ( 1 calls) potinit : 0.22s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 237.65s CPU 131.80s WALL ( 30 calls) sum_band : 36.82s CPU 19.94s WALL ( 30 calls) v_of_rho : 0.50s CPU 0.25s WALL ( 31 calls) v_h : 0.04s CPU 0.02s WALL ( 31 calls) v_xc : 0.46s CPU 0.23s WALL ( 31 calls) newd : 0.99s CPU 0.52s WALL ( 31 calls) mix_rho : 0.38s CPU 0.19s WALL ( 30 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.24s WALL ( 976 calls) cegterg : 234.32s CPU 130.06s WALL ( 480 calls) Called by sum_band: sum_band:bec : 1.86s CPU 0.94s WALL ( 480 calls) addusdens : 0.68s CPU 0.35s WALL ( 30 calls) Called by *egterg: h_psi : 139.64s CPU 77.38s WALL ( 1673 calls) s_psi : 7.07s CPU 3.60s WALL ( 1673 calls) g_psi : 0.19s CPU 0.10s WALL ( 1177 calls) cdiaghg : 62.82s CPU 35.76s WALL ( 1657 calls) cegterg:over : 10.19s CPU 5.46s WALL ( 1177 calls) cegterg:upda : 6.31s CPU 3.39s WALL ( 1177 calls) cegterg:last : 2.68s CPU 1.56s WALL ( 480 calls) cdiaghg:chol : 2.59s CPU 1.53s WALL ( 1657 calls) cdiaghg:inve : 1.67s CPU 0.94s WALL ( 1657 calls) cdiaghg:para : 3.16s CPU 1.93s WALL ( 3314 calls) Called by h_psi: h_psi:vloc : 122.39s CPU 68.35s WALL ( 1673 calls) h_psi:vnl : 16.84s CPU 8.82s WALL ( 1673 calls) add_vuspsi : 8.22s CPU 4.27s WALL ( 1673 calls) General routines calbec : 12.42s CPU 6.53s WALL ( 2153 calls) fft : 1.13s CPU 0.60s WALL ( 945 calls) ffts : 0.19s CPU 0.11s WALL ( 244 calls) fftw : 143.78s CPU 80.08s WALL ( 491628 calls) interpolate : 0.46s CPU 0.25s WALL ( 244 calls) Parallel routines fft_scatter : 107.14s CPU 59.09s WALL ( 492817 calls) PWSCF : 4m44.55s CPU 2m40.88s WALL This run was terminated on: 20:58:11 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=