Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:33: 5 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 36 processors 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 23 6 1235 1225 184 Max 24 24 7 1248 1244 199 Sum 845 845 241 44675 44411 6907 bravais-lattice index = 14 lattice parameter (alat) = 5.7391 a.u. unit-cell volume = 460.0333 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 80.0000 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)= 5.739098 celldm(2)= 1.000000 celldm(3)= 2.433652 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.433652 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.410905 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Nb 13.00 92.90640 Nb( 1.00) N 5.00 14.00670 N( 1.00) 16 Sym. Ops., with inversion, found (12 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 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 ) ( 0.5000000 ) ( 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1369684), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1369684), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1369684), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1369684), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1369684), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1369684), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1369684), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1369684), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1369684), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1369684), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 44675 G-vectors FFT dimensions: ( 36, 36, 80) Smooth grid: 44411 G-vectors FFT dimensions: ( 36, 36, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 314, 76) NL pseudopotentials 0.39 Mb ( 157, 164) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1237) G-vector shells 0.00 Mb ( 630) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.46 Mb ( 314, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.38 Mb ( 164, 2, 76) Arrays for rho mixing 0.47 Mb ( 3888, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 63.99450, renormalised to 64.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 30.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 6.9 secs total energy = -612.85082688 Ry Harris-Foulkes estimate = -621.11624753 Ry estimated scf accuracy < 9.62361134 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 13.4 secs total energy = -604.33373006 Ry Harris-Foulkes estimate = -656.80841441 Ry estimated scf accuracy < 263.41773939 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 18.9 secs total energy = -619.69259429 Ry Harris-Foulkes estimate = -620.21548083 Ry estimated scf accuracy < 1.80731014 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-03, avg # of iterations = 2.6 total cpu time spent up to now is 22.0 secs total energy = -619.92240463 Ry Harris-Foulkes estimate = -619.96839670 Ry estimated scf accuracy < 0.11147642 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 4.4 total cpu time spent up to now is 26.2 secs total energy = -619.94118937 Ry Harris-Foulkes estimate = -619.95266883 Ry estimated scf accuracy < 0.03338376 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-05, avg # of iterations = 5.3 total cpu time spent up to now is 31.0 secs total energy = -619.93404133 Ry Harris-Foulkes estimate = -619.95977219 Ry estimated scf accuracy < 0.15370434 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-05, avg # of iterations = 4.8 total cpu time spent up to now is 35.5 secs total energy = -619.94712066 Ry Harris-Foulkes estimate = -619.95230209 Ry estimated scf accuracy < 0.03880592 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-05, avg # of iterations = 2.2 total cpu time spent up to now is 38.3 secs total energy = -619.94959172 Ry Harris-Foulkes estimate = -619.94964542 Ry estimated scf accuracy < 0.00048482 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-07, avg # of iterations = 5.2 total cpu time spent up to now is 43.4 secs total energy = -619.94990661 Ry Harris-Foulkes estimate = -619.95000343 Ry estimated scf accuracy < 0.00100571 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-07, avg # of iterations = 2.3 total cpu time spent up to now is 46.3 secs total energy = -619.94994371 Ry Harris-Foulkes estimate = -619.94994541 Ry estimated scf accuracy < 0.00002011 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-08, avg # of iterations = 4.2 total cpu time spent up to now is 50.2 secs total energy = -619.94995081 Ry Harris-Foulkes estimate = -619.94995091 Ry estimated scf accuracy < 0.00000245 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-09, avg # of iterations = 2.2 total cpu time spent up to now is 53.0 secs total energy = -619.94995072 Ry Harris-Foulkes estimate = -619.94995086 Ry estimated scf accuracy < 0.00000221 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-09, avg # of iterations = 1.0 total cpu time spent up to now is 55.6 secs total energy = -619.94995069 Ry Harris-Foulkes estimate = -619.94995074 Ry estimated scf accuracy < 0.00000089 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 1.1 total cpu time spent up to now is 58.1 secs total energy = -619.94995068 Ry Harris-Foulkes estimate = -619.94995071 Ry estimated scf accuracy < 0.00000030 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-10, avg # of iterations = 3.7 total cpu time spent up to now is 61.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5571 PWs) bands (ev): -52.1277 -52.1277 -51.9743 -51.9743 -36.6225 -36.6225 -36.5780 -36.5780 -24.2340 -24.2340 -23.9726 -23.9726 -23.2875 -23.2875 -23.2368 -23.2368 -23.0346 -23.0346 -22.9097 -22.9097 -14.0951 -14.0951 -13.9518 -13.9518 -12.0763 -12.0763 -11.9203 -11.9203 -11.8350 -11.8350 -11.8174 -11.8174 2.1701 2.1701 2.6084 2.6084 12.3952 12.3952 13.6485 13.6485 14.1669 14.1669 14.8120 14.8120 15.2950 15.2950 15.3981 15.3981 15.7239 15.7239 15.8188 15.8188 15.8941 15.8941 15.9038 15.9038 16.9068 16.9068 18.1868 18.1868 18.2316 18.2316 18.5354 18.5354 19.3429 19.3429 19.3924 19.3924 19.7219 19.7219 19.7324 19.7324 20.1405 20.1405 20.2540 20.2540 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 0.0012 0.0012 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 0.1370 ( 5560 PWs) bands (ev): -52.1249 -52.1249 -51.9754 -51.9754 -36.6227 -36.6227 -36.5778 -36.5778 -24.2342 -24.2342 -23.9722 -23.9722 -23.2877 -23.2877 -23.2371 -23.2371 -23.0343 -23.0343 -22.9090 -22.9090 -14.0938 -14.0938 -13.9531 -13.9531 -12.0735 -12.0735 -11.9205 -11.9205 -11.8348 -11.8348 -11.8209 -11.8209 2.1927 2.1927 2.5998 2.5998 12.3705 12.3705 12.8066 12.8066 14.9832 14.9832 15.2141 15.2141 15.3245 15.3245 15.4283 15.4283 15.4961 15.4961 15.7827 15.7827 15.8588 15.8588 15.8686 15.8686 17.2547 17.2547 18.2067 18.2067 18.2610 18.2610 18.5572 18.5572 19.0510 19.0510 19.0946 19.0946 19.6255 19.6255 19.9348 19.9348 19.9586 19.9586 20.7512 20.7515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 5543 PWs) bands (ev): -52.1175 -52.1175 -51.9782 -51.9782 -36.6088 -36.6088 -36.5687 -36.5687 -24.2287 -24.2287 -23.9956 -23.9956 -23.2788 -23.2788 -23.2369 -23.2369 -23.0363 -23.0363 -22.9259 -22.9259 -14.1193 -14.1193 -13.9938 -13.9938 -12.1061 -12.1061 -11.9783 -11.9783 -11.9106 -11.9106 -11.8096 -11.8096 2.4781 2.4781 2.8890 2.8890 12.3477 12.3477 13.4652 13.4652 13.9626 13.9626 14.1792 14.1792 14.3616 14.3616 14.5374 14.5374 14.8472 14.8472 15.6901 15.6901 16.1722 16.1722 17.1435 17.1435 17.4987 17.4987 18.1476 18.1476 18.2504 18.2504 18.3552 18.3552 18.7280 18.7280 19.5776 19.5776 19.9002 19.9002 19.9271 19.9271 20.3653 20.3653 20.4236 20.4236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1370 ( 5558 PWs) bands (ev): -52.1173 -52.1173 -51.9803 -51.9803 -36.6090 -36.6090 -36.5685 -36.5685 -24.2290 -24.2290 -23.9955 -23.9955 -23.2792 -23.2792 -23.2372 -23.2372 -23.0363 -23.0363 -22.9259 -22.9259 -14.1184 -14.1184 -13.9948 -13.9948 -12.1044 -12.1044 -11.9794 -11.9794 -11.9097 -11.9097 -11.8114 -11.8114 2.4988 2.4988 2.8823 2.8823 12.3288 12.3288 12.7798 12.7798 13.8749 13.8749 14.3154 14.3154 14.5621 14.5621 14.8308 14.8308 15.2176 15.2176 15.7745 15.7745 16.2777 16.2777 16.7214 16.7214 17.8659 17.8659 17.9095 17.9095 18.0716 18.0716 18.7315 18.7315 18.8871 18.8871 19.2519 19.2519 19.9202 19.9202 19.9685 19.9685 20.2889 20.2889 20.8886 20.8886 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 0.4851 0.4851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 5568 PWs) bands (ev): -52.0941 -52.0941 -51.9995 -51.9995 -36.5767 -36.5767 -36.5488 -36.5488 -24.2119 -24.2119 -24.0537 -24.0537 -23.2608 -23.2608 -23.2360 -23.2360 -23.0399 -23.0399 -22.9658 -22.9658 -14.1862 -14.1862 -14.1055 -14.1055 -12.2422 -12.2422 -12.1481 -12.1481 -11.9100 -11.9100 -11.7971 -11.7971 3.2291 3.2291 3.5510 3.5510 11.9881 11.9881 12.1509 12.1509 12.7456 12.7456 13.2942 13.2942 13.4304 13.4304 13.5011 13.5011 14.8281 14.8281 16.0244 16.0244 16.8996 16.8996 17.7520 17.7520 17.8127 17.8127 18.4542 18.4542 18.4806 18.4806 19.0351 19.0351 19.0665 19.0665 19.1017 19.1017 20.3931 20.3931 20.5691 20.5691 20.5996 20.5996 20.6153 20.6153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1370 ( 5549 PWs) bands (ev): -52.0926 -52.0926 -51.9983 -51.9983 -36.5769 -36.5769 -36.5487 -36.5487 -24.2117 -24.2117 -24.0534 -24.0534 -23.2605 -23.2605 -23.2359 -23.2359 -23.0396 -23.0396 -22.9656 -22.9656 -14.1860 -14.1860 -14.1060 -14.1060 -12.2419 -12.2419 -12.1490 -12.1490 -11.9086 -11.9086 -11.7978 -11.7978 3.2454 3.2454 3.5492 3.5492 11.9054 11.9054 12.1530 12.1530 12.7501 12.7501 13.0862 13.0862 13.3119 13.3119 13.4239 13.4239 15.5148 15.5148 15.9770 15.9770 17.0396 17.0396 17.4977 17.4977 17.5836 17.5836 18.4232 18.4232 18.6640 18.6640 18.9320 18.9320 19.4800 19.4800 19.5083 19.5083 20.2950 20.2950 20.3785 20.3785 20.6929 20.6929 20.7695 20.7695 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 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 0.4286-0.0000 ( 5554 PWs) bands (ev): -52.0595 -52.0595 -52.0271 -52.0271 -36.5468 -36.5468 -36.5368 -36.5368 -24.1770 -24.1770 -24.1212 -24.1212 -23.2437 -23.2437 -23.2349 -23.2349 -23.0341 -23.0341 -23.0074 -23.0074 -14.2461 -14.2461 -14.2192 -14.2192 -12.3296 -12.3296 -12.2950 -12.2950 -11.8480 -11.8480 -11.8055 -11.8055 3.9670 3.9670 4.1014 4.1014 11.0132 11.0132 11.1923 11.1923 12.4767 12.4767 12.5633 12.5633 12.6003 12.6003 12.8391 12.8391 15.8175 15.8175 16.1910 16.1910 17.3930 17.3930 17.5050 17.5050 17.6637 17.6637 17.9242 17.9242 18.9905 18.9905 19.6648 19.6648 19.7010 19.7010 20.3950 20.3950 20.4500 20.4500 20.5736 20.5736 21.1224 21.1224 21.3775 21.3775 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 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 0.4286 0.1370 ( 5549 PWs) bands (ev): -52.0585 -52.0585 -52.0274 -52.0274 -36.5469 -36.5469 -36.5368 -36.5368 -24.1770 -24.1770 -24.1210 -24.1210 -23.2437 -23.2437 -23.2346 -23.2346 -23.0341 -23.0341 -23.0074 -23.0074 -14.2463 -14.2463 -14.2195 -14.2195 -12.3297 -12.3297 -12.2953 -12.2953 -11.8472 -11.8472 -11.8054 -11.8054 3.9781 3.9781 4.1062 4.1062 11.0038 11.0038 11.1828 11.1828 12.4266 12.4266 12.5718 12.5718 12.6012 12.6012 12.6552 12.6552 15.9839 15.9839 16.1636 16.1636 17.5334 17.5334 17.5461 17.5461 17.6884 17.6884 17.8431 17.8431 19.3217 19.3217 19.8490 19.8490 20.0655 20.0655 20.4047 20.4047 20.6443 20.6443 20.6873 20.6873 21.0823 21.0823 21.1805 21.1805 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 0.0056 0.0056 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 0.1429-0.0000 ( 5551 PWs) bands (ev): -52.1092 -52.1092 -51.9851 -51.9851 -36.5954 -36.5954 -36.5592 -36.5592 -24.2245 -24.2245 -24.0154 -24.0154 -23.2903 -23.2903 -23.2197 -23.2197 -23.0438 -23.0438 -22.9374 -22.9374 -14.1406 -14.1406 -14.0302 -14.0302 -12.1005 -12.1005 -12.0526 -12.0526 -11.9537 -11.9537 -11.8500 -11.8500 2.7139 2.7139 3.0917 3.0917 12.3284 12.3284 13.0780 13.0780 13.4477 13.4477 13.9039 13.9039 14.0302 14.0302 14.2952 14.2952 14.6114 14.6114 16.1226 16.1226 16.1845 16.1845 17.7107 17.7107 17.8739 17.8739 18.0985 18.0985 18.2325 18.2325 18.6691 18.6691 18.7267 18.7267 19.4634 19.4634 19.5230 19.5230 20.2726 20.2726 20.3794 20.3794 20.4734 20.4734 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1370 ( 5557 PWs) bands (ev): -52.1100 -52.1100 -51.9850 -51.9850 -36.5956 -36.5956 -36.5590 -36.5590 -24.2245 -24.2245 -24.0155 -24.0155 -23.2904 -23.2904 -23.2197 -23.2197 -23.0439 -23.0439 -22.9376 -22.9376 -14.1399 -14.1399 -14.0310 -14.0310 -12.0994 -12.0994 -12.0535 -12.0535 -11.9522 -11.9522 -11.8518 -11.8518 2.7331 2.7331 3.0866 3.0866 12.3069 12.3069 12.7346 12.7346 13.4312 13.4312 13.5777 13.5777 13.9213 13.9213 14.5867 14.5867 15.3493 15.3493 16.1395 16.1395 16.3413 16.3413 17.2209 17.2209 17.7536 17.7536 17.9737 17.9737 18.6030 18.6030 18.7811 18.7811 18.8277 18.8277 19.5249 19.5249 19.9393 19.9393 20.0951 20.0951 20.4010 20.4010 20.7325 20.7325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 5552 PWs) bands (ev): -52.0863 -52.0863 -52.0024 -52.0024 -36.5641 -36.5641 -36.5389 -36.5389 -24.2096 -24.2096 -24.0661 -24.0661 -23.2991 -23.2991 -23.1946 -23.1946 -23.0637 -23.0637 -22.9616 -22.9616 -14.2003 -14.2003 -14.1286 -14.1286 -12.2367 -12.2367 -12.1730 -12.1730 -11.9763 -11.9763 -11.8593 -11.8593 3.2515 3.2515 3.5269 3.5269 11.9508 11.9508 12.0553 12.0553 12.6345 12.6345 13.3091 13.3091 13.6437 13.6437 13.9631 13.9631 15.1225 15.1225 16.3035 16.3035 16.7855 16.7855 17.4701 17.4701 17.5766 17.5766 17.9816 17.9816 18.2292 18.2292 19.4888 19.4888 19.6521 19.6521 19.7325 19.7325 19.8369 19.8369 20.1036 20.1036 20.3685 20.3685 20.7514 20.7514 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 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 0.2857 0.1370 ( 5553 PWs) bands (ev): -52.0871 -52.0871 -52.0018 -52.0018 -36.5642 -36.5642 -36.5388 -36.5388 -24.2095 -24.2095 -24.0661 -24.0661 -23.2990 -23.2990 -23.1946 -23.1946 -23.0637 -23.0637 -22.9618 -22.9618 -14.2001 -14.2001 -14.1291 -14.1291 -12.2369 -12.2369 -12.1738 -12.1738 -11.9744 -11.9744 -11.8601 -11.8601 3.2668 3.2668 3.5262 3.5262 11.9195 11.9195 12.0270 12.0270 12.6323 12.6323 13.0782 13.0782 13.4850 13.4850 13.9733 13.9733 15.7635 15.7635 16.2373 16.2373 16.8547 16.8547 17.1323 17.1323 17.4208 17.4208 18.2478 18.2478 18.4976 18.4976 19.2494 19.2494 19.8970 19.8970 19.9819 19.9819 20.1073 20.1073 20.3292 20.3292 20.4330 20.4330 20.8617 20.8617 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 0.5315 0.5315 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 0.4286-0.0000 ( 5549 PWs) bands (ev): -52.0568 -52.0568 -52.0266 -52.0266 -36.5352 -36.5352 -36.5262 -36.5262 -24.1795 -24.1795 -24.1260 -24.1260 -23.2979 -23.2979 -23.1793 -23.1793 -23.0819 -23.0819 -22.9805 -22.9805 -14.2550 -14.2550 -14.2304 -14.2304 -12.3343 -12.3343 -12.3063 -12.3063 -11.9135 -11.9135 -11.8703 -11.8703 3.7229 3.7229 3.8261 3.8261 11.4354 11.4354 11.4899 11.4899 12.7164 12.7164 12.7736 12.7736 13.1000 13.1000 13.1637 13.1637 16.0736 16.0736 16.4637 16.4637 17.1449 17.1449 17.1563 17.1563 17.7117 17.7117 17.8113 17.8113 18.0982 18.0982 18.7880 18.7880 20.3637 20.3637 20.3929 20.3929 20.5634 20.5634 20.7877 20.7877 21.1959 21.1959 21.2835 21.2835 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 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 0.4286 0.1370 ( 5551 PWs) bands (ev): -52.0565 -52.0565 -52.0272 -52.0272 -36.5352 -36.5352 -36.5261 -36.5261 -24.1796 -24.1796 -24.1259 -24.1259 -23.2980 -23.2980 -23.1793 -23.1793 -23.0820 -23.0820 -22.9805 -22.9805 -14.2551 -14.2551 -14.2307 -14.2307 -12.3346 -12.3346 -12.3066 -12.3066 -11.9127 -11.9127 -11.8702 -11.8702 3.7332 3.7332 3.8310 3.8310 11.4223 11.4223 11.4765 11.4765 12.6501 12.6501 12.7230 12.7230 13.0463 13.0463 13.1102 13.1102 16.2149 16.2149 16.3848 16.3848 17.1579 17.1579 17.3697 17.3697 17.5270 17.5270 17.6649 17.6649 18.6917 18.6917 19.2381 19.2381 20.3604 20.3604 20.4717 20.4717 20.5930 20.5930 20.9571 20.9571 21.0261 21.0261 21.3311 21.3311 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 0.7231 0.7231 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 0.2857-0.0000 ( 5544 PWs) bands (ev): -52.0694 -52.0694 -52.0122 -52.0122 -36.5348 -36.5348 -36.5173 -36.5173 -24.2016 -24.2016 -24.1003 -24.1003 -23.3253 -23.3253 -23.1670 -23.1670 -23.0974 -23.0974 -22.9644 -22.9644 -14.2433 -14.2433 -14.1953 -14.1953 -12.2921 -12.2921 -12.2639 -12.2639 -12.0379 -12.0379 -11.9355 -11.9355 3.2437 3.2437 3.4106 3.4106 11.8141 11.8141 12.3521 12.3521 12.9256 12.9256 13.5527 13.5527 13.6140 13.6140 14.3747 14.3747 15.8014 15.8014 16.4240 16.4240 16.7912 16.7912 17.2337 17.2337 17.2420 17.2420 17.6628 17.6628 17.8750 17.8750 18.4956 18.4956 19.9989 19.9989 20.2589 20.2589 20.2771 20.2771 20.6197 20.6197 20.9703 20.9703 21.2323 21.2323 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 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 0.2857 0.1370 ( 5550 PWs) bands (ev): -52.0709 -52.0709 -52.0117 -52.0117 -36.5349 -36.5349 -36.5172 -36.5172 -24.2015 -24.2015 -24.1004 -24.1004 -23.3254 -23.3254 -23.1671 -23.1671 -23.0974 -23.0974 -22.9646 -22.9646 -14.2431 -14.2431 -14.1957 -14.1957 -12.2928 -12.2928 -12.2642 -12.2642 -12.0361 -12.0361 -11.9363 -11.9363 3.2562 3.2562 3.4125 3.4125 11.7962 11.7962 12.3442 12.3442 12.8800 12.8800 13.2993 13.2993 13.5567 13.5567 14.4111 14.4111 16.2486 16.2486 16.2946 16.2946 16.6638 16.6638 17.1529 17.1529 17.1870 17.1870 17.7341 17.7341 18.1624 18.1624 19.1144 19.1144 20.1410 20.1410 20.2407 20.2407 20.5244 20.5244 20.7843 20.7843 20.9295 20.9295 21.2483 21.2483 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 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 0.4286-0.0000 ( 5567 PWs) bands (ev): -52.0502 -52.0502 -52.0300 -52.0300 -36.5086 -36.5086 -36.5023 -36.5023 -24.1842 -24.1842 -24.1419 -24.1419 -23.3281 -23.3281 -23.1862 -23.1862 -23.0922 -23.0922 -22.9747 -22.9747 -14.2862 -14.2862 -14.2684 -14.2684 -12.3791 -12.3791 -12.3589 -12.3589 -12.0047 -12.0047 -11.9664 -11.9664 3.2002 3.2002 3.2532 3.2532 12.1537 12.1537 12.6479 12.6479 13.3557 13.3557 13.4021 13.4021 13.7348 13.7348 14.0628 14.0628 16.3704 16.3704 16.4692 16.4692 16.8356 16.8356 17.1217 17.1217 17.1597 17.1597 17.3402 17.3402 17.8066 17.8066 17.8752 17.8752 20.3615 20.3615 20.3727 20.3727 20.5043 20.5043 21.0000 21.0000 21.3040 21.3040 21.6640 21.6640 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 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 0.4286 0.1370 ( 5579 PWs) bands (ev): -52.0516 -52.0516 -52.0301 -52.0301 -36.5086 -36.5086 -36.5023 -36.5023 -24.1842 -24.1842 -24.1421 -24.1421 -23.3282 -23.3282 -23.1866 -23.1866 -23.0921 -23.0921 -22.9748 -22.9748 -14.2862 -14.2862 -14.2686 -14.2686 -12.3796 -12.3796 -12.3589 -12.3589 -12.0040 -12.0040 -11.9665 -11.9665 3.2090 3.2090 3.2584 3.2584 12.1282 12.1282 12.6033 12.6033 13.2700 13.2700 13.3574 13.3574 13.6244 13.6244 14.0956 14.0956 16.1612 16.1612 16.3945 16.3945 16.8967 16.8967 17.1937 17.1937 17.3106 17.3106 17.4844 17.4844 18.0908 18.0908 18.4183 18.4183 20.3593 20.3593 20.4749 20.4749 20.7057 20.7057 20.9571 20.9571 21.1051 21.1051 21.3241 21.3241 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 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 0.4286-0.0000 ( 5574 PWs) bands (ev): -52.0414 -52.0414 -52.0351 -52.0351 -36.4863 -36.4863 -36.4840 -36.4840 -24.1824 -24.1824 -24.1635 -24.1635 -23.3193 -23.3193 -23.2464 -23.2464 -23.0516 -23.0516 -22.9930 -22.9930 -14.3220 -14.3220 -14.3148 -14.3148 -12.4400 -12.4400 -12.4288 -12.4288 -12.0192 -12.0192 -12.0038 -12.0038 2.8109 2.8109 2.8266 2.8266 13.0058 13.0058 13.5671 13.5671 13.8696 13.8696 14.0068 14.0068 14.2687 14.2687 14.6257 14.6257 15.9750 15.9750 16.1723 16.1723 16.4196 16.4196 16.4647 16.4647 17.5001 17.5001 17.5733 17.5733 17.8152 17.8152 17.8697 17.8697 20.3281 20.3281 20.4169 20.4169 20.4458 20.4458 20.5560 20.5560 21.7744 21.7744 22.0326 22.0326 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 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 0.4286 0.1370 ( 5577 PWs) bands (ev): -52.0423 -52.0423 -52.0345 -52.0345 -36.4863 -36.4863 -36.4840 -36.4840 -24.1823 -24.1823 -24.1636 -24.1636 -23.3193 -23.3193 -23.2465 -23.2465 -23.0515 -23.0515 -22.9930 -22.9930 -14.3220 -14.3220 -14.3149 -14.3149 -12.4402 -12.4402 -12.4287 -12.4287 -12.0190 -12.0190 -12.0039 -12.0039 2.8181 2.8181 2.8325 2.8325 12.9574 12.9574 13.5768 13.5768 13.6382 13.6382 13.8603 13.8603 14.2886 14.2886 14.6787 14.6787 15.7449 15.7449 15.9175 15.9175 16.7490 16.7490 16.8622 16.8622 17.6978 17.6978 17.7012 17.7012 18.0316 18.0316 18.0701 18.0701 20.4087 20.4087 20.4842 20.4842 20.4966 20.4966 20.6829 20.6829 21.2986 21.2986 21.6222 21.6222 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 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 19.2511 ev ! total energy = -619.94995071 Ry Harris-Foulkes estimate = -619.94995071 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -154.45310969 Ry hartree contribution = 116.07214176 Ry xc contribution = -88.46366605 Ry ewald contribution = -493.10495851 Ry smearing contrib. (-TS) = -0.00035823 Ry convergence has been achieved in 15 iterations Writing output data file NbCrN.save init_run : 1.54s CPU 1.79s WALL ( 1 calls) electrons : 56.85s CPU 58.10s WALL ( 1 calls) Called by init_run: wfcinit : 1.32s CPU 1.42s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 49.68s CPU 50.64s WALL ( 15 calls) sum_band : 6.29s CPU 6.39s WALL ( 15 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 16 calls) v_h : 0.00s CPU 0.00s WALL ( 16 calls) v_xc : 0.04s CPU 0.04s WALL ( 16 calls) newd : 0.81s CPU 0.82s WALL ( 16 calls) mix_rho : 0.04s CPU 0.04s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.16s WALL ( 620 calls) cegterg : 47.60s CPU 48.28s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.77s WALL ( 300 calls) addusdens : 0.27s CPU 0.28s WALL ( 15 calls) Called by *egterg: h_psi : 28.28s CPU 28.74s WALL ( 1363 calls) s_psi : 1.48s CPU 1.48s WALL ( 1363 calls) g_psi : 0.05s CPU 0.07s WALL ( 1043 calls) cdiaghg : 12.99s CPU 13.25s WALL ( 1343 calls) cegterg:over : 2.18s CPU 2.06s WALL ( 1043 calls) cegterg:upda : 1.64s CPU 1.62s WALL ( 1043 calls) cegterg:last : 0.64s CPU 0.68s WALL ( 320 calls) cdiaghg:chol : 0.72s CPU 0.78s WALL ( 1343 calls) cdiaghg:inve : 0.44s CPU 0.51s WALL ( 1343 calls) cdiaghg:para : 0.84s CPU 0.92s WALL ( 2686 calls) Called by h_psi: h_psi:vloc : 23.88s CPU 24.19s WALL ( 1363 calls) h_psi:vnl : 4.28s CPU 4.45s WALL ( 1363 calls) add_vuspsi : 2.36s CPU 2.36s WALL ( 1363 calls) General routines calbec : 2.60s CPU 2.79s WALL ( 1663 calls) fft : 0.08s CPU 0.09s WALL ( 480 calls) ffts : 0.05s CPU 0.02s WALL ( 124 calls) fftw : 26.56s CPU 26.87s WALL ( 297112 calls) interpolate : 0.06s CPU 0.05s WALL ( 124 calls) Parallel routines fft_scatter : 9.48s CPU 9.71s WALL ( 297716 calls) PWSCF : 1m 1.24s CPU 1m 3.95s WALL This run was terminated on: 17:34: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=