Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:25:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 120 64 17 7306 2872 415 Max 121 65 18 7313 2893 422 Sum 4337 2331 645 263095 103809 15047 bravais-lattice index = 14 lattice parameter (alat) = 12.2246 a.u. unit-cell volume = 2633.9230 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.224600 celldm(2)= 1.114961 celldm(3)= 1.293122 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 1.114961 0.000000 ) a(3) = ( 0.000000 0.000000 1.293122 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.896892 -0.000000 ) b(3) = ( 0.000000 0.000000 0.773322 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5574805 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5574805 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5574805 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5574805 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 12 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 0.2577741), wk = 0.0555556 k( 3) = ( 0.0000000 0.2989641 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2989641 0.2577741), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2577741), wk = 0.1111111 k( 7) = ( 0.2500000 0.2989641 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2989641 0.2577741), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2577741), wk = 0.0555556 k( 11) = ( -0.5000000 0.2989641 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2989641 0.2577741), wk = 0.1111111 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 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 263095 G-vectors FFT dimensions: ( 72, 80, 96) Smooth grid: 103809 G-vectors FFT dimensions: ( 54, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.71 Mb ( 726, 154) NL pseudopotentials 2.30 Mb ( 363, 416) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.06 Mb ( 7313) G-vector shells 0.03 Mb ( 3703) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.82 Mb ( 726, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 1.96 Mb ( 416, 2, 154) Arrays for rho mixing 2.11 Mb ( 17280, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 127.92425, renormalised to 128.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 19.7 secs total energy = -578.44685265 Ry Harris-Foulkes estimate = -581.59864910 Ry estimated scf accuracy < 4.47711450 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-03, avg # of iterations = 3.2 total cpu time spent up to now is 33.2 secs total energy = -578.78330943 Ry Harris-Foulkes estimate = -581.23322115 Ry estimated scf accuracy < 5.13118264 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-03, avg # of iterations = 2.0 total cpu time spent up to now is 44.4 secs total energy = -579.90801888 Ry Harris-Foulkes estimate = -580.26070792 Ry estimated scf accuracy < 0.84838772 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-04, avg # of iterations = 3.0 total cpu time spent up to now is 55.5 secs total energy = -580.06367775 Ry Harris-Foulkes estimate = -580.08564929 Ry estimated scf accuracy < 0.04632659 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-05, avg # of iterations = 3.9 total cpu time spent up to now is 69.4 secs total energy = -580.07376324 Ry Harris-Foulkes estimate = -580.07639967 Ry estimated scf accuracy < 0.00555036 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-06, avg # of iterations = 6.0 total cpu time spent up to now is 85.4 secs total energy = -580.07471614 Ry Harris-Foulkes estimate = -580.07575595 Ry estimated scf accuracy < 0.00238835 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 4.8 total cpu time spent up to now is 98.2 secs total energy = -580.07523232 Ry Harris-Foulkes estimate = -580.07528300 Ry estimated scf accuracy < 0.00012625 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-08, avg # of iterations = 2.3 total cpu time spent up to now is 109.2 secs total energy = -580.07525855 Ry Harris-Foulkes estimate = -580.07525829 Ry estimated scf accuracy < 0.00000133 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 4.0 total cpu time spent up to now is 124.1 secs total energy = -580.07525937 Ry Harris-Foulkes estimate = -580.07525948 Ry estimated scf accuracy < 0.00000047 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-10, avg # of iterations = 2.0 total cpu time spent up to now is 135.3 secs total energy = -580.07525947 Ry Harris-Foulkes estimate = -580.07525949 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-11, avg # of iterations = 3.0 total cpu time spent up to now is 147.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12993 PWs) bands (ev): -26.3388 -26.3388 -26.3349 -26.3349 -26.3008 -26.3008 -26.2979 -26.2979 -17.0042 -17.0042 -16.9421 -16.9421 -16.9256 -16.9256 -16.8700 -16.8700 -15.5961 -15.5961 -15.5450 -15.5450 -15.5112 -15.5112 -15.4966 -15.4966 -14.6293 -14.6293 -14.6181 -14.6181 -14.5679 -14.5679 -14.5626 -14.5626 -10.1394 -10.1394 -10.1273 -10.1273 -10.0031 -10.0031 -9.9802 -9.9802 -9.8447 -9.8447 -9.8157 -9.8157 -9.7834 -9.7834 -9.7566 -9.7566 -9.7308 -9.7308 -9.6960 -9.6960 -9.6149 -9.6149 -9.6096 -9.6096 -8.5127 -8.5127 -8.4986 -8.4986 -8.4348 -8.4348 -8.4252 -8.4252 -3.7268 -3.7268 -3.7204 -3.7204 -3.7189 -3.7189 -3.4684 -3.4684 -3.4103 -3.4103 -3.2903 -3.2903 -2.9061 -2.9061 -2.8985 -2.8985 -1.9401 -1.9401 -1.9232 -1.9232 -1.8809 -1.8809 -1.8294 -1.8294 -1.6987 -1.6987 -1.6954 -1.6954 -1.6799 -1.6799 -1.5915 -1.5915 -1.4699 -1.4699 -1.3786 -1.3786 -1.2821 -1.2821 -1.2000 -1.2000 -1.1826 -1.1826 -1.1318 -1.1318 -0.6346 -0.6346 -0.5562 -0.5562 0.2105 0.2105 0.3593 0.3593 0.7680 0.7680 0.7732 0.7732 1.2961 1.2961 1.3287 1.3287 1.4707 1.4707 1.4778 1.4778 6.3379 6.3379 7.0296 7.0296 7.2203 7.2203 7.2883 7.2883 7.3389 7.3389 7.5610 7.5610 7.5893 7.5893 7.6947 7.6947 7.6996 7.6996 7.7065 7.7065 7.7700 7.7700 8.1772 8.1772 8.4716 8.4716 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2578 ( 13002 PWs) bands (ev): -26.3387 -26.3387 -26.3349 -26.3349 -26.3008 -26.3008 -26.2980 -26.2980 -16.9951 -16.9951 -16.9385 -16.9385 -16.9293 -16.9293 -16.8831 -16.8831 -15.5689 -15.5689 -15.5346 -15.5346 -15.5251 -15.5251 -15.5098 -15.5098 -14.6353 -14.6353 -14.6204 -14.6204 -14.5738 -14.5738 -14.5559 -14.5559 -10.1401 -10.1401 -10.1311 -10.1311 -10.0004 -10.0004 -9.9787 -9.9787 -9.8438 -9.8438 -9.8181 -9.8181 -9.7813 -9.7813 -9.7533 -9.7533 -9.7294 -9.7294 -9.6979 -9.6979 -9.6139 -9.6139 -9.6098 -9.6098 -8.4973 -8.4973 -8.4789 -8.4789 -8.4574 -8.4574 -8.4422 -8.4422 -3.7999 -3.7999 -3.7407 -3.7407 -3.6621 -3.6621 -3.5066 -3.5066 -3.2691 -3.2691 -3.2331 -3.2331 -2.9102 -2.9102 -2.9018 -2.9018 -2.0634 -2.0634 -1.9786 -1.9786 -1.9179 -1.9179 -1.8685 -1.8685 -1.8087 -1.8087 -1.6906 -1.6906 -1.6041 -1.6041 -1.5976 -1.5976 -1.4794 -1.4794 -1.4441 -1.4441 -1.1816 -1.1816 -1.1137 -1.1137 -1.0965 -1.0965 -1.0779 -1.0779 -0.6969 -0.6969 -0.6948 -0.6948 0.3481 0.3481 0.4681 0.4681 0.6440 0.6440 0.7129 0.7129 1.3537 1.3537 1.3959 1.3959 1.4161 1.4161 1.5186 1.5186 6.5697 6.5697 7.0539 7.0539 7.0569 7.0569 7.0627 7.0627 7.2642 7.2642 7.3951 7.3951 7.5726 7.5726 7.6629 7.6629 7.7101 7.7101 7.7981 7.7981 7.9040 7.9040 7.9747 7.9747 8.4870 8.5957 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2990-0.0000 ( 12945 PWs) bands (ev): -26.3293 -26.3293 -26.3257 -26.3257 -26.3104 -26.3104 -26.3072 -26.3072 -16.9887 -16.9887 -16.9577 -16.9577 -16.9117 -16.9117 -16.8839 -16.8839 -15.5833 -15.5833 -15.5578 -15.5578 -15.5076 -15.5076 -15.5003 -15.5003 -14.6266 -14.6266 -14.6210 -14.6210 -14.5665 -14.5665 -14.5639 -14.5639 -10.0736 -10.0736 -10.0596 -10.0596 -10.0090 -10.0090 -9.9876 -9.9876 -9.8239 -9.8239 -9.8008 -9.8008 -9.7715 -9.7715 -9.7477 -9.7477 -9.7379 -9.7379 -9.7118 -9.7118 -9.7032 -9.7032 -9.6949 -9.6949 -8.5087 -8.5087 -8.5017 -8.5017 -8.4327 -8.4327 -8.4279 -8.4279 -3.7297 -3.7297 -3.7273 -3.7273 -3.5423 -3.5423 -3.3791 -3.3791 -3.3201 -3.3201 -3.3163 -3.3163 -3.1339 -3.1339 -3.0366 -3.0366 -1.9049 -1.9049 -1.8803 -1.8803 -1.8790 -1.8790 -1.8270 -1.8270 -1.6810 -1.6810 -1.6494 -1.6494 -1.6381 -1.6381 -1.5601 -1.5601 -1.5301 -1.5301 -1.3532 -1.3532 -1.2794 -1.2794 -1.2669 -1.2669 -1.2424 -1.2424 -1.1911 -1.1911 -0.6162 -0.6162 -0.5772 -0.5772 0.2485 0.2485 0.3221 0.3221 0.7690 0.7690 0.7713 0.7713 1.3497 1.3497 1.3684 1.3684 1.4358 1.4358 1.4410 1.4410 6.8095 6.8095 7.0609 7.0609 7.1600 7.1600 7.3259 7.3259 7.4110 7.4110 7.5168 7.5168 7.5598 7.5598 7.5872 7.5872 7.7465 7.7465 7.7655 7.7655 7.8067 7.8067 8.3117 8.3117 8.5076 8.5076 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2990 0.2578 ( 12954 PWs) bands (ev): -26.3293 -26.3293 -26.3257 -26.3257 -26.3104 -26.3104 -26.3072 -26.3072 -16.9787 -16.9787 -16.9458 -16.9458 -16.9247 -16.9247 -16.8970 -16.8970 -15.5599 -15.5599 -15.5427 -15.5427 -15.5216 -15.5216 -15.5140 -15.5140 -14.6317 -14.6317 -14.6243 -14.6243 -14.5693 -14.5693 -14.5603 -14.5603 -10.0739 -10.0739 -10.0621 -10.0621 -10.0071 -10.0071 -9.9870 -9.9870 -9.8228 -9.8228 -9.8028 -9.8028 -9.7707 -9.7707 -9.7490 -9.7490 -9.7331 -9.7331 -9.7111 -9.7111 -9.7034 -9.7034 -9.6950 -9.6950 -8.4920 -8.4920 -8.4830 -8.4830 -8.4535 -8.4535 -8.4459 -8.4459 -3.7892 -3.7892 -3.7619 -3.7619 -3.4901 -3.4901 -3.3587 -3.3587 -3.2636 -3.2636 -3.2388 -3.2388 -3.1132 -3.1132 -3.0551 -3.0551 -2.0171 -2.0171 -1.9777 -1.9777 -1.9036 -1.9036 -1.8731 -1.8731 -1.7620 -1.7620 -1.6687 -1.6687 -1.5903 -1.5903 -1.5598 -1.5598 -1.4935 -1.4935 -1.3852 -1.3852 -1.2690 -1.2690 -1.2456 -1.2456 -1.0873 -1.0873 -1.0742 -1.0742 -0.6984 -0.6984 -0.6967 -0.6967 0.3801 0.3801 0.4402 0.4402 0.6592 0.6592 0.6932 0.6932 1.3921 1.3921 1.4033 1.4033 1.4056 1.4056 1.4806 1.4806 6.9268 6.9268 7.1262 7.1262 7.1269 7.1269 7.2712 7.2712 7.2720 7.2720 7.4617 7.4617 7.5285 7.5285 7.6275 7.6275 7.6649 7.6649 7.7663 7.7663 7.8796 7.8796 8.2575 8.2575 8.4776 8.4776 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 12984 PWs) bands (ev): -26.3382 -26.3382 -26.3354 -26.3354 -26.3004 -26.3004 -26.2983 -26.2983 -16.9942 -16.9942 -16.9388 -16.9388 -16.9304 -16.9304 -16.8793 -16.8793 -15.5854 -15.5854 -15.5359 -15.5359 -15.5251 -15.5251 -15.5017 -15.5017 -14.6232 -14.6232 -14.6087 -14.6087 -14.5806 -14.5806 -14.5688 -14.5688 -10.1375 -10.1375 -10.1292 -10.1292 -9.9996 -9.9996 -9.9833 -9.9833 -9.8428 -9.8428 -9.8231 -9.8231 -9.7793 -9.7793 -9.7600 -9.7600 -9.7246 -9.7246 -9.7007 -9.7007 -9.6139 -9.6139 -9.6101 -9.6101 -8.5051 -8.5051 -8.4830 -8.4830 -8.4464 -8.4464 -8.4347 -8.4347 -3.6924 -3.6924 -3.6719 -3.6719 -3.6328 -3.6328 -3.4865 -3.4865 -3.4826 -3.4826 -3.3319 -3.3319 -2.9071 -2.9071 -2.9026 -2.9026 -2.0019 -2.0019 -1.9623 -1.9623 -1.8661 -1.8661 -1.8338 -1.8338 -1.6499 -1.6499 -1.5957 -1.5957 -1.5581 -1.5581 -1.5336 -1.5336 -1.4362 -1.4362 -1.4335 -1.4335 -1.2448 -1.2448 -1.1783 -1.1783 -1.1740 -1.1740 -1.1456 -1.1456 -0.7767 -0.7767 -0.7085 -0.7085 0.2917 0.2917 0.3895 0.3895 0.6630 0.6630 0.6972 0.6972 1.2690 1.2690 1.2963 1.2963 1.4761 1.4761 1.4766 1.4766 6.4709 6.4709 6.8765 6.8765 7.2417 7.2417 7.2434 7.2434 7.3154 7.3154 7.4284 7.4284 7.4726 7.4726 7.5966 7.5966 7.7432 7.7432 7.9527 7.9527 8.0382 8.0382 8.1977 8.1977 8.4369 8.4369 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2578 ( 12985 PWs) bands (ev): -26.3382 -26.3382 -26.3355 -26.3355 -26.3004 -26.3004 -26.2983 -26.2983 -16.9880 -16.9880 -16.9483 -16.9483 -16.9210 -16.9210 -16.8882 -16.8882 -15.5648 -15.5648 -15.5339 -15.5339 -15.5295 -15.5295 -15.5122 -15.5122 -14.6283 -14.6283 -14.6096 -14.6096 -14.5849 -14.5849 -14.5642 -14.5642 -10.1392 -10.1392 -10.1333 -10.1333 -9.9969 -9.9969 -9.9814 -9.9814 -9.8428 -9.8428 -9.8256 -9.8256 -9.7766 -9.7766 -9.7566 -9.7566 -9.7232 -9.7232 -9.7017 -9.7017 -9.6131 -9.6131 -9.6101 -9.6101 -8.4933 -8.4933 -8.4713 -8.4713 -8.4624 -8.4624 -8.4463 -8.4463 -3.7448 -3.7448 -3.6643 -3.6643 -3.6188 -3.6188 -3.5054 -3.5054 -3.3775 -3.3775 -3.3103 -3.3103 -2.9122 -2.9122 -2.9056 -2.9056 -2.0447 -2.0447 -1.9692 -1.9692 -1.9272 -1.9272 -1.8526 -1.8526 -1.6709 -1.6709 -1.6576 -1.6576 -1.5399 -1.5399 -1.5345 -1.5345 -1.5199 -1.5199 -1.4331 -1.4331 -1.1600 -1.1600 -1.1236 -1.1236 -1.0963 -1.0963 -1.0757 -1.0757 -0.8201 -0.8201 -0.8048 -0.8048 0.3794 0.3794 0.4441 0.4441 0.5791 0.5791 0.6265 0.6265 1.3396 1.3396 1.3798 1.3798 1.4216 1.4216 1.4878 1.4878 6.6698 6.6698 6.9910 6.9910 7.1077 7.1077 7.1798 7.1798 7.2909 7.2909 7.3670 7.3670 7.5061 7.5061 7.6349 7.6349 7.7879 7.7879 7.8008 7.8008 7.8525 7.8525 8.1117 8.1117 8.3740 8.3740 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2990-0.0000 ( 13001 PWs) bands (ev): -26.3288 -26.3288 -26.3262 -26.3262 -26.3099 -26.3099 -26.3077 -26.3077 -16.9784 -16.9784 -16.9465 -16.9465 -16.9240 -16.9240 -16.8943 -16.8943 -15.5730 -15.5730 -15.5483 -15.5483 -15.5193 -15.5193 -15.5076 -15.5076 -14.6197 -14.6197 -14.6124 -14.6124 -14.5776 -14.5776 -14.5718 -14.5718 -10.0719 -10.0719 -10.0616 -10.0616 -10.0061 -10.0061 -9.9906 -9.9906 -9.8222 -9.8222 -9.8061 -9.8061 -9.7674 -9.7674 -9.7476 -9.7476 -9.7363 -9.7363 -9.7156 -9.7156 -9.7020 -9.7020 -9.6956 -9.6956 -8.4993 -8.4993 -8.4883 -8.4883 -8.4438 -8.4438 -8.4379 -8.4379 -3.6878 -3.6878 -3.6551 -3.6551 -3.5172 -3.5172 -3.4331 -3.4331 -3.3650 -3.3650 -3.3343 -3.3343 -3.1082 -3.1082 -3.0450 -3.0450 -1.9597 -1.9597 -1.9156 -1.9156 -1.8916 -1.8916 -1.8507 -1.8507 -1.5974 -1.5974 -1.5638 -1.5638 -1.5292 -1.5292 -1.5211 -1.5211 -1.4647 -1.4647 -1.3823 -1.3823 -1.2753 -1.2753 -1.2727 -1.2727 -1.2071 -1.2071 -1.1901 -1.1901 -0.7611 -0.7611 -0.7269 -0.7269 0.3175 0.3175 0.3658 0.3658 0.6717 0.6717 0.6887 0.6887 1.3310 1.3310 1.3457 1.3457 1.4335 1.4335 1.4349 1.4349 6.8204 6.8204 6.9977 6.9977 7.1459 7.1459 7.2396 7.2396 7.3252 7.3252 7.3824 7.3824 7.5250 7.5250 7.6529 7.6529 7.7547 7.7547 8.0271 8.0271 8.0377 8.0377 8.4232 8.4233 8.4546 8.4546 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2990 0.2578 ( 12978 PWs) bands (ev): -26.3288 -26.3288 -26.3262 -26.3262 -26.3099 -26.3099 -26.3077 -26.3077 -16.9714 -16.9714 -16.9380 -16.9380 -16.9332 -16.9332 -16.9033 -16.9033 -15.5558 -15.5558 -15.5383 -15.5383 -15.5284 -15.5284 -15.5179 -15.5179 -14.6238 -14.6238 -14.6144 -14.6144 -14.5798 -14.5798 -14.5694 -14.5694 -10.0729 -10.0729 -10.0641 -10.0641 -10.0044 -10.0044 -9.9898 -9.9898 -9.8222 -9.8222 -9.8081 -9.8081 -9.7656 -9.7656 -9.7473 -9.7473 -9.7331 -9.7331 -9.7149 -9.7149 -9.7022 -9.7022 -9.6957 -9.6957 -8.4870 -8.4870 -8.4759 -8.4759 -8.4587 -8.4587 -8.4505 -8.4505 -3.7301 -3.7301 -3.6902 -3.6902 -3.4694 -3.4694 -3.3705 -3.3705 -3.3428 -3.3428 -3.3243 -3.3243 -3.0912 -3.0912 -3.0572 -3.0572 -2.0043 -2.0043 -1.9514 -1.9514 -1.9281 -1.9281 -1.8760 -1.8760 -1.6349 -1.6349 -1.5999 -1.5999 -1.5316 -1.5316 -1.5200 -1.5200 -1.4739 -1.4739 -1.4119 -1.4119 -1.2644 -1.2644 -1.2483 -1.2483 -1.0841 -1.0841 -1.0743 -1.0743 -0.8163 -0.8163 -0.8091 -0.8091 0.3978 0.3978 0.4305 0.4305 0.5885 0.5885 0.6113 0.6113 1.3768 1.3768 1.3905 1.3905 1.4139 1.4139 1.4563 1.4563 6.9174 6.9174 7.0786 7.0786 7.1648 7.1648 7.2588 7.2588 7.3485 7.3485 7.3977 7.3977 7.4372 7.4372 7.5947 7.5947 7.7452 7.7452 7.8840 7.8840 8.0181 8.0181 8.2960 8.2960 8.3806 8.3806 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 12978 PWs) bands (ev): -26.3368 -26.3368 -26.3368 -26.3368 -26.2993 -26.2993 -26.2993 -26.2993 -16.9681 -16.9681 -16.9681 -16.9681 -16.9037 -16.9037 -16.9037 -16.9037 -15.5568 -15.5568 -15.5568 -15.5568 -15.5168 -15.5168 -15.5168 -15.5168 -14.6046 -14.6046 -14.6046 -14.6046 -14.5878 -14.5878 -14.5878 -14.5878 -10.1333 -10.1333 -10.1333 -10.1333 -9.9913 -9.9913 -9.9913 -9.9913 -9.8354 -9.8354 -9.8354 -9.8354 -9.7693 -9.7693 -9.7693 -9.7693 -9.7119 -9.7119 -9.7119 -9.7119 -9.6118 -9.6118 -9.6118 -9.6118 -8.4766 -8.4766 -8.4766 -8.4766 -8.4569 -8.4569 -8.4569 -8.4569 -3.6103 -3.6103 -3.6103 -3.6103 -3.5606 -3.5606 -3.5606 -3.5606 -3.4573 -3.4573 -3.4573 -3.4573 -2.9072 -2.9072 -2.9072 -2.9072 -1.9990 -1.9990 -1.9990 -1.9990 -1.8652 -1.8652 -1.8652 -1.8652 -1.5453 -1.5453 -1.5453 -1.5453 -1.4726 -1.4726 -1.4726 -1.4726 -1.4345 -1.4345 -1.4345 -1.4345 -1.1666 -1.1666 -1.1666 -1.1666 -1.0743 -1.0743 -1.0743 -1.0743 -1.0077 -1.0077 -1.0077 -1.0077 0.4599 0.4599 0.4599 0.4599 0.5292 0.5292 0.5292 0.5292 1.2527 1.2527 1.2527 1.2527 1.4787 1.4787 1.4787 1.4787 6.6623 6.6623 6.6623 6.6623 7.1463 7.1463 7.1463 7.1463 7.3450 7.3450 7.3450 7.3450 7.6545 7.6545 7.6545 7.6545 7.9240 7.9240 7.9240 7.9240 8.1937 8.1937 8.1937 8.1937 8.4145 8.4145 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2578 ( 12998 PWs) bands (ev): -26.3368 -26.3368 -26.3368 -26.3368 -26.2994 -26.2994 -26.2994 -26.2994 -16.9694 -16.9694 -16.9694 -16.9694 -16.9030 -16.9030 -16.9030 -16.9030 -15.5513 -15.5513 -15.5513 -15.5513 -15.5199 -15.5199 -15.5199 -15.5199 -14.6086 -14.6086 -14.6086 -14.6086 -14.5858 -14.5858 -14.5858 -14.5858 -10.1369 -10.1369 -10.1369 -10.1369 -9.9888 -9.9888 -9.9888 -9.9888 -9.8372 -9.8372 -9.8372 -9.8372 -9.7659 -9.7659 -9.7659 -9.7659 -9.7115 -9.7115 -9.7115 -9.7115 -9.6113 -9.6113 -9.6113 -9.6113 -8.4786 -8.4786 -8.4786 -8.4786 -8.4568 -8.4568 -8.4568 -8.4568 -3.6069 -3.6069 -3.6069 -3.6069 -3.5397 -3.5397 -3.5397 -3.5397 -3.4626 -3.4626 -3.4626 -3.4626 -2.9117 -2.9117 -2.9117 -2.9117 -2.0086 -2.0086 -2.0086 -2.0086 -1.8637 -1.8637 -1.8637 -1.8637 -1.6179 -1.6179 -1.6179 -1.6179 -1.4784 -1.4784 -1.4784 -1.4784 -1.4187 -1.4187 -1.4187 -1.4187 -1.1390 -1.1390 -1.1390 -1.1390 -1.0541 -1.0541 -1.0541 -1.0541 -1.0016 -1.0016 -1.0016 -1.0016 0.4446 0.4446 0.4446 0.4446 0.5025 0.5025 0.5025 0.5025 1.3410 1.3410 1.3410 1.3410 1.4456 1.4456 1.4456 1.4456 6.8235 6.8235 6.8235 6.8235 7.2511 7.2511 7.2511 7.2511 7.2863 7.2863 7.2863 7.2863 7.5362 7.5362 7.5362 7.5362 7.8799 7.8799 7.8799 7.8799 8.1614 8.1614 8.1614 8.1614 8.2271 8.2271 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2990 0.0000 ( 13012 PWs) bands (ev): -26.3275 -26.3275 -26.3275 -26.3275 -26.3088 -26.3088 -26.3088 -26.3088 -16.9521 -16.9521 -16.9521 -16.9521 -16.9199 -16.9199 -16.9199 -16.9199 -15.5469 -15.5469 -15.5469 -15.5469 -15.5269 -15.5269 -15.5269 -15.5269 -14.6004 -14.6004 -14.6004 -14.6004 -14.5921 -14.5921 -14.5920 -14.5920 -10.0691 -10.0691 -10.0644 -10.0644 -10.0005 -10.0005 -9.9964 -9.9964 -9.8183 -9.8183 -9.8133 -9.8133 -9.7572 -9.7572 -9.7569 -9.7569 -9.7256 -9.7256 -9.7256 -9.7256 -9.7008 -9.7008 -9.6963 -9.6963 -8.4719 -8.4719 -8.4718 -8.4718 -8.4620 -8.4620 -8.4620 -8.4620 -3.5868 -3.5868 -3.5860 -3.5860 -3.5070 -3.5070 -3.5069 -3.5069 -3.3882 -3.3882 -3.3872 -3.3872 -3.0714 -3.0714 -3.0709 -3.0709 -1.9589 -1.9589 -1.9577 -1.9577 -1.8914 -1.8914 -1.8902 -1.8902 -1.4808 -1.4808 -1.4803 -1.4803 -1.4612 -1.4612 -1.4592 -1.4592 -1.4345 -1.4345 -1.4337 -1.4337 -1.2624 -1.2624 -1.2620 -1.2620 -1.0605 -1.0605 -1.0597 -1.0597 -1.0264 -1.0264 -1.0257 -1.0257 0.4788 0.4788 0.4791 0.4791 0.5129 0.5129 0.5132 0.5132 1.3169 1.3169 1.3171 1.3171 1.4296 1.4296 1.4298 1.4298 6.8511 6.8511 6.8523 6.8523 7.1000 7.1000 7.1009 7.1009 7.3922 7.3922 7.3923 7.3923 7.5459 7.5459 7.5461 7.5461 8.1291 8.1291 8.1292 8.1292 8.2259 8.2259 8.2263 8.2263 8.5086 8.5088 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2990 0.2578 ( 12972 PWs) bands (ev): -26.3275 -26.3275 -26.3275 -26.3275 -26.3088 -26.3088 -26.3088 -26.3088 -16.9529 -16.9529 -16.9529 -16.9529 -16.9198 -16.9198 -16.9198 -16.9198 -15.5435 -15.5435 -15.5434 -15.5434 -15.5278 -15.5278 -15.5278 -15.5278 -14.6030 -14.6030 -14.6029 -14.6029 -14.5916 -14.5916 -14.5915 -14.5915 -10.0713 -10.0713 -10.0663 -10.0663 -9.9994 -9.9994 -9.9950 -9.9950 -9.8200 -9.8200 -9.8145 -9.8145 -9.7547 -9.7547 -9.7545 -9.7545 -9.7248 -9.7248 -9.7247 -9.7247 -9.7011 -9.7011 -9.6963 -9.6963 -8.4729 -8.4729 -8.4727 -8.4727 -8.4620 -8.4620 -8.4619 -8.4619 -3.5841 -3.5841 -3.5835 -3.5835 -3.5112 -3.5112 -3.5112 -3.5112 -3.3744 -3.3744 -3.3733 -3.3733 -3.0689 -3.0689 -3.0683 -3.0683 -1.9708 -1.9708 -1.9697 -1.9697 -1.8994 -1.8994 -1.8982 -1.8982 -1.5176 -1.5176 -1.5166 -1.5166 -1.4723 -1.4723 -1.4713 -1.4713 -1.4219 -1.4219 -1.4196 -1.4196 -1.2567 -1.2567 -1.2563 -1.2563 -1.0371 -1.0371 -1.0360 -1.0360 -1.0116 -1.0116 -1.0103 -1.0103 0.4591 0.4591 0.4595 0.4595 0.4875 0.4875 0.4879 0.4879 1.3719 1.3719 1.3720 1.3720 1.4238 1.4238 1.4238 1.4238 6.9845 6.9845 6.9856 6.9856 7.1660 7.1660 7.1663 7.1663 7.3521 7.3521 7.3523 7.3523 7.4910 7.4910 7.4916 7.4916 8.0282 8.0282 8.0285 8.0285 8.1443 8.1443 8.1445 8.1445 8.4594 8.4595 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 4.2493 ev ! total energy = -580.07525949 Ry Harris-Foulkes estimate = -580.07525949 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -260.76514808 Ry hartree contribution = 176.63070748 Ry xc contribution = -150.86516994 Ry ewald contribution = -345.07564895 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file KC2N3.save init_run : 9.69s CPU 5.96s WALL ( 1 calls) electrons : 207.79s CPU 139.57s WALL ( 1 calls) Called by init_run: wfcinit : 7.91s CPU 4.75s WALL ( 1 calls) potinit : 0.23s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 162.21s CPU 114.93s WALL ( 11 calls) sum_band : 39.33s CPU 20.81s WALL ( 11 calls) v_of_rho : 0.34s CPU 0.17s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.32s CPU 0.16s WALL ( 12 calls) newd : 5.73s CPU 3.53s WALL ( 12 calls) mix_rho : 0.26s CPU 0.15s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.71s CPU 0.39s WALL ( 276 calls) cegterg : 154.42s CPU 110.89s WALL ( 132 calls) Called by sum_band: sum_band:bec : 3.28s CPU 1.68s WALL ( 132 calls) addusdens : 3.38s CPU 2.24s WALL ( 11 calls) Called by *egterg: h_psi : 102.47s CPU 63.71s WALL ( 580 calls) s_psi : 12.79s CPU 9.60s WALL ( 580 calls) g_psi : 0.16s CPU 0.16s WALL ( 436 calls) cdiaghg : 24.18s CPU 23.67s WALL ( 568 calls) cegterg:over : 5.98s CPU 5.99s WALL ( 436 calls) cegterg:upda : 6.22s CPU 5.12s WALL ( 436 calls) cegterg:last : 1.82s CPU 1.82s WALL ( 132 calls) cdiaghg:chol : 1.43s CPU 1.48s WALL ( 568 calls) cdiaghg:inve : 1.20s CPU 1.15s WALL ( 568 calls) cdiaghg:para : 1.94s CPU 2.06s WALL ( 1136 calls) Called by h_psi: h_psi:vloc : 75.63s CPU 45.03s WALL ( 580 calls) h_psi:vnl : 26.20s CPU 18.24s WALL ( 580 calls) add_vuspsi : 13.34s CPU 9.34s WALL ( 580 calls) General routines calbec : 20.29s CPU 12.67s WALL ( 712 calls) fft : 0.68s CPU 0.39s WALL ( 356 calls) ffts : 0.12s CPU 0.05s WALL ( 92 calls) fftw : 91.59s CPU 52.44s WALL ( 268264 calls) interpolate : 0.24s CPU 0.13s WALL ( 92 calls) Parallel routines fft_scatter : 34.12s CPU 21.34s WALL ( 268712 calls) PWSCF : 3m42.87s CPU 2m32.64s WALL This run was terminated on: 0:28:23 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=