Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13: 5:57 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 49 35 10 2317 1405 216 Max 51 36 11 2319 1426 221 Sum 1773 1279 367 83439 50961 7835 bravais-lattice index = 14 lattice parameter (alat) = 7.0562 a.u. unit-cell volume = 1132.3777 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.056237 celldm(2)= 1.675951 celldm(3)= 1.923139 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 1.675951 0.000000 ) a(3) = ( 0.000000 0.000000 1.923139 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.596676 -0.000000 ) b(3) = ( 0.000000 0.000000 0.519983 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Fe 8.00 55.84500 Fe( 1.00) Nb 13.00 92.90640 Nb( 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8379754 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9615694 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8379754 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9615694 ) 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 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 =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8379754 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9615694 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8379754 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9615694 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 ) 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 = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1733278), wk = 0.0370370 k( 3) = ( 0.0000000 0.1988921 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1988921 0.1733278), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1733278), wk = 0.0740741 k( 7) = ( 0.1666667 0.1988921 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1988921 0.1733278), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1733278), wk = 0.0740741 k( 11) = ( 0.3333333 0.1988921 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1988921 0.1733278), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1733278), wk = 0.0370370 k( 15) = ( -0.5000000 0.1988921 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1988921 0.1733278), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 83439 G-vectors FFT dimensions: ( 40, 64, 72) Smooth grid: 50961 G-vectors FFT dimensions: ( 32, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 370, 124) NL pseudopotentials 0.93 Mb ( 185, 328) Each V/rho on FFT grid 0.08 Mb ( 5120) Each G-vector array 0.02 Mb ( 2319) G-vector shells 0.01 Mb ( 1156) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.80 Mb ( 370, 496) Each subspace H/S matrix 0.23 Mb ( 124, 124) Each matrix 1.24 Mb ( 328, 2, 124) Arrays for rho mixing 0.62 Mb ( 5120, 8) Initial potential from superposition of free atoms starting charge 103.99164, renormalised to 104.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 49.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.44E-04, avg # of iterations = 1.9 total cpu time spent up to now is 15.8 secs total energy = -799.01096606 Ry Harris-Foulkes estimate = -799.53532849 Ry estimated scf accuracy < 0.67008209 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-04, avg # of iterations = 5.0 total cpu time spent up to now is 27.1 secs total energy = -796.11820008 Ry Harris-Foulkes estimate = -802.45484492 Ry estimated scf accuracy < 58.15420726 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-04, avg # of iterations = 4.2 total cpu time spent up to now is 37.1 secs total energy = -799.35058212 Ry Harris-Foulkes estimate = -799.45975028 Ry estimated scf accuracy < 0.81827487 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 42.1 secs total energy = -799.39380565 Ry Harris-Foulkes estimate = -799.40709248 Ry estimated scf accuracy < 0.05776771 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-05, avg # of iterations = 2.9 total cpu time spent up to now is 48.2 secs total energy = -799.40099895 Ry Harris-Foulkes estimate = -799.40216346 Ry estimated scf accuracy < 0.00453174 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-06, avg # of iterations = 5.6 total cpu time spent up to now is 58.1 secs total energy = -799.40187663 Ry Harris-Foulkes estimate = -799.40207099 Ry estimated scf accuracy < 0.00044453 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-07, avg # of iterations = 2.9 total cpu time spent up to now is 64.6 secs total energy = -799.40197811 Ry Harris-Foulkes estimate = -799.40201525 Ry estimated scf accuracy < 0.00007874 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-08, avg # of iterations = 2.9 total cpu time spent up to now is 71.0 secs total energy = -799.40199149 Ry Harris-Foulkes estimate = -799.40199485 Ry estimated scf accuracy < 0.00002544 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-08, avg # of iterations = 1.2 total cpu time spent up to now is 75.6 secs total energy = -799.40199267 Ry Harris-Foulkes estimate = -799.40199295 Ry estimated scf accuracy < 0.00000251 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-09, avg # of iterations = 3.8 total cpu time spent up to now is 82.3 secs total energy = -799.40199315 Ry Harris-Foulkes estimate = -799.40199317 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-10, avg # of iterations = 2.9 total cpu time spent up to now is 88.5 secs total energy = -799.40199316 Ry Harris-Foulkes estimate = -799.40199316 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-11, avg # of iterations = 2.6 total cpu time spent up to now is 93.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6349 PWs) bands (ev): -39.0339 -39.0339 -39.0118 -39.0118 -39.0071 -39.0071 -38.9851 -38.9851 -16.6594 -16.6594 -16.6002 -16.6002 -16.5991 -16.5991 -16.5237 -16.5237 -14.6184 -14.6184 -14.6000 -14.6000 -14.5685 -14.5685 -14.5451 -14.5451 -14.4605 -14.4605 -14.4289 -14.4289 -14.3841 -14.3841 -14.3570 -14.3570 2.4549 2.4549 3.6735 3.6735 4.1739 4.1739 4.2818 4.2818 9.1342 9.1342 9.5234 9.5234 10.3259 10.3259 10.3429 10.3429 11.0042 11.0042 11.2841 11.2841 11.3441 11.3441 11.9650 11.9650 12.0749 12.0749 12.3061 12.3061 12.6105 12.6105 12.8166 12.8166 13.2604 13.2604 13.6264 13.6264 13.6365 13.6365 13.7072 13.7072 14.1247 14.1247 14.3126 14.3126 14.3469 14.3469 14.4009 14.4009 14.4776 14.4776 14.7488 14.7488 14.7585 14.7585 15.0963 15.0963 15.2019 15.2019 15.3389 15.3389 15.5920 15.5920 15.5934 15.5934 15.6764 15.6764 15.7515 15.7515 16.0139 16.0139 16.3441 16.3441 16.4967 16.4967 16.6288 16.6288 16.6790 16.6790 17.0654 17.0654 17.0944 17.0944 17.2263 17.2263 17.4613 17.4613 17.7550 17.7550 17.8813 17.8813 18.1668 18.1668 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 0.2695 0.2695 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 0.1733 ( 6344 PWs) bands (ev): -39.0305 -39.0305 -39.0216 -39.0216 -38.9974 -38.9974 -38.9884 -38.9884 -16.6520 -16.6520 -16.6310 -16.6310 -16.5642 -16.5642 -16.5351 -16.5351 -14.6139 -14.6139 -14.6048 -14.6048 -14.5623 -14.5623 -14.5506 -14.5506 -14.4520 -14.4520 -14.4361 -14.4361 -14.3785 -14.3785 -14.3648 -14.3648 2.6996 2.6996 3.2791 3.2791 4.2528 4.2528 4.2831 4.2831 9.3887 9.3887 10.0204 10.0204 10.1792 10.1792 10.3587 10.3587 10.6440 10.6440 11.2437 11.2437 11.2896 11.2896 11.4725 11.4725 12.2800 12.2800 12.3735 12.3735 12.5275 12.5275 12.8810 12.8810 13.1603 13.1603 13.4717 13.4717 13.8731 13.8731 13.8919 13.8919 13.9880 13.9880 14.1588 14.1588 14.2608 14.2608 14.3741 14.3741 14.6177 14.6177 14.6421 14.6421 14.6643 14.6643 14.9449 14.9449 15.2236 15.2236 15.3605 15.3605 15.4473 15.4473 15.5268 15.5268 15.8786 15.8786 16.0991 16.0991 16.1501 16.1501 16.2648 16.2648 16.2943 16.2943 16.6273 16.6273 16.7248 16.7248 17.0136 17.0136 17.1740 17.1740 17.2633 17.2633 17.5571 17.5571 17.5936 17.5936 17.6782 17.6782 17.7050 17.7050 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 0.9921 0.9921 0.9347 0.9347 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 0.1989-0.0000 ( 6346 PWs) bands (ev): -39.0283 -39.0283 -39.0173 -39.0173 -39.0017 -39.0017 -38.9906 -38.9906 -16.6438 -16.6438 -16.6143 -16.6143 -16.5792 -16.5792 -16.5417 -16.5417 -14.5947 -14.5947 -14.5691 -14.5691 -14.5606 -14.5606 -14.5384 -14.5384 -14.4810 -14.4810 -14.4774 -14.4774 -14.3780 -14.3780 -14.3703 -14.3703 2.8171 2.8171 3.6752 3.6752 3.8184 3.8184 4.0979 4.0979 9.2470 9.2470 9.3258 9.3258 9.9765 9.9765 11.2578 11.2578 11.3621 11.3621 11.4440 11.4440 11.6459 11.6459 11.7101 11.7101 11.8068 11.8068 12.1383 12.1383 12.1658 12.1658 12.6441 12.6441 13.1639 13.1639 13.5717 13.5717 13.8309 13.8309 13.9908 13.9908 14.0005 14.0005 14.2748 14.2748 14.4935 14.4935 14.5525 14.5525 14.5731 14.5731 14.5969 14.5969 14.8170 14.8170 15.0259 15.0259 15.0733 15.0733 15.3369 15.3369 15.3958 15.3958 15.5380 15.5380 15.6194 15.6194 15.8967 15.8967 16.0230 16.0230 16.1141 16.1141 16.4339 16.4339 16.6761 16.6761 16.8493 16.8493 16.9520 16.9520 17.3038 17.3038 17.5702 17.5702 17.8109 17.8109 17.9898 17.9898 18.0421 18.0421 18.1480 18.1480 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1989 0.1733 ( 6371 PWs) bands (ev): -39.0264 -39.0264 -39.0211 -39.0211 -38.9981 -38.9981 -38.9929 -38.9929 -16.6384 -16.6384 -16.6248 -16.6248 -16.5666 -16.5666 -16.5490 -16.5490 -14.5894 -14.5894 -14.5783 -14.5783 -14.5505 -14.5505 -14.5411 -14.5411 -14.4809 -14.4809 -14.4791 -14.4791 -14.3774 -14.3774 -14.3735 -14.3735 3.0261 3.0261 3.4955 3.4955 3.8151 3.8151 4.0141 4.0141 9.4449 9.4449 9.5473 9.5473 9.9253 9.9253 10.5609 10.5609 11.4342 11.4342 11.4987 11.4987 11.6019 11.6019 11.8481 11.8481 11.9849 11.9849 12.1603 12.1603 12.3060 12.3060 12.4105 12.4105 13.1826 13.1826 13.5715 13.5715 13.9404 13.9404 13.9577 13.9577 14.1297 14.1297 14.1524 14.1524 14.3072 14.3072 14.3657 14.3657 14.5657 14.5657 14.6016 14.6016 14.7137 14.7137 14.8002 14.8002 15.2054 15.2054 15.4894 15.4894 15.5890 15.5890 15.7584 15.7584 15.8577 15.8577 15.9553 15.9553 15.9864 15.9864 16.1138 16.1138 16.3045 16.3045 16.3822 16.3822 17.1114 17.1114 17.1428 17.1428 17.2711 17.2711 17.3585 17.3585 17.7360 17.7360 17.8021 17.8021 17.8977 17.8977 17.9673 17.9673 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 0.8711 0.8711 0.0218 0.0218 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 = 0.1667-0.0000-0.0000 ( 6339 PWs) bands (ev): -39.0309 -39.0309 -39.0088 -39.0088 -39.0078 -39.0078 -38.9860 -38.9860 -16.6595 -16.6595 -16.6072 -16.6072 -16.6015 -16.6015 -16.5355 -16.5355 -14.6300 -14.6300 -14.6123 -14.6123 -14.5602 -14.5602 -14.5485 -14.5485 -14.4736 -14.4736 -14.4397 -14.4397 -14.3869 -14.3869 -14.3601 -14.3601 2.7212 2.7212 3.8360 3.8360 4.1669 4.1669 4.2376 4.2376 9.2771 9.2771 9.7802 9.7802 10.2991 10.2991 10.5682 10.5682 11.2099 11.2099 11.2806 11.2806 11.3477 11.3477 11.3887 11.3887 11.6889 11.6889 11.9861 11.9861 12.2509 12.2509 12.3624 12.3624 13.4843 13.4843 13.7201 13.7201 13.7641 13.7641 13.8228 13.8228 13.9101 13.9101 13.9198 13.9198 14.3120 14.3120 14.5237 14.5237 14.6536 14.6536 14.6697 14.6697 14.9352 14.9352 15.0617 15.0617 15.1221 15.1221 15.3592 15.3592 15.5582 15.5582 15.5848 15.5848 15.7520 15.7520 15.8670 15.8670 15.8725 15.8725 16.4031 16.4031 16.4320 16.4320 16.7055 16.7055 16.8544 16.8544 17.0038 17.0038 17.1197 17.1197 17.3269 17.3269 17.4625 17.4625 17.6914 17.6914 17.8477 17.8477 18.2091 18.2091 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 0.0048 0.0048 0.0006 0.0006 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 = 0.1667-0.0000 0.1733 ( 6347 PWs) bands (ev): -39.0279 -39.0279 -39.0195 -39.0195 -38.9973 -38.9973 -38.9890 -38.9890 -16.6527 -16.6527 -16.6333 -16.6333 -16.5720 -16.5720 -16.5458 -16.5458 -14.6273 -14.6273 -14.6111 -14.6111 -14.5638 -14.5638 -14.5518 -14.5518 -14.4643 -14.4643 -14.4446 -14.4446 -14.3819 -14.3819 -14.3667 -14.3667 2.9458 2.9458 3.4732 3.4732 4.2358 4.2358 4.2465 4.2465 9.6070 9.6070 10.1721 10.1721 10.3118 10.3118 10.4631 10.4631 10.6999 10.6999 11.0963 11.0963 11.3327 11.3327 11.3817 11.3817 11.6303 11.6303 11.8364 11.8364 12.3474 12.3474 12.4770 12.4770 13.4936 13.4936 13.5191 13.5191 13.6980 13.6980 13.7345 13.7345 13.9459 13.9459 13.9977 13.9977 14.3018 14.3018 14.3919 14.3919 14.6898 14.6898 14.7459 14.7459 14.9783 14.9783 15.0683 15.0683 15.3207 15.3207 15.3759 15.3759 15.5476 15.5476 15.5754 15.5754 15.7301 15.7301 15.8413 15.8413 16.1148 16.1148 16.1635 16.1635 16.5338 16.5338 16.7841 16.7841 16.9218 16.9218 16.9633 16.9633 17.1404 17.1404 17.1796 17.1796 17.5349 17.5349 17.6923 17.6923 17.7684 17.7684 17.8623 17.8623 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 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 = 0.1667 0.1989-0.0000 ( 6353 PWs) bands (ev): -39.0256 -39.0256 -39.0145 -39.0145 -39.0023 -39.0023 -38.9914 -38.9914 -16.6442 -16.6442 -16.6154 -16.6154 -16.5881 -16.5881 -16.5525 -16.5525 -14.6080 -14.6080 -14.5820 -14.5820 -14.5644 -14.5644 -14.5398 -14.5398 -14.4826 -14.4826 -14.4774 -14.4774 -14.3867 -14.3867 -14.3773 -14.3773 3.0381 3.0381 3.7596 3.7596 3.9370 3.9370 4.1264 4.1264 9.4966 9.4966 9.5108 9.5108 9.9554 9.9554 10.9090 10.9090 11.1810 11.1810 11.4024 11.4024 11.4886 11.4886 11.6224 11.6224 11.7846 11.7846 11.9268 11.9268 12.0987 12.0987 12.1585 12.1585 13.7321 13.7321 13.7525 13.7525 13.8299 13.8299 13.8464 13.8464 13.8733 13.8733 13.9847 13.9847 14.3012 14.3012 14.3592 14.3592 14.5639 14.5639 14.6955 14.6955 14.7794 14.7794 15.0248 15.0248 15.2101 15.2101 15.2539 15.2539 15.5084 15.5084 15.6174 15.6174 15.7834 15.7834 15.8494 15.8494 16.0261 16.0261 16.3406 16.3406 16.5408 16.5408 16.5830 16.5830 16.7181 16.7181 16.7789 16.7789 17.3596 17.3596 17.6159 17.6159 17.7998 17.7998 17.8272 17.8272 17.9098 17.9098 18.3659 18.3659 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 0.3235 0.3235 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 = 0.1667 0.1989 0.1733 ( 6363 PWs) bands (ev): -39.0236 -39.0236 -39.0184 -39.0184 -38.9985 -38.9985 -38.9935 -38.9935 -16.6392 -16.6392 -16.6262 -16.6262 -16.5757 -16.5757 -16.5592 -16.5592 -14.6051 -14.6051 -14.5897 -14.5897 -14.5551 -14.5551 -14.5413 -14.5413 -14.4838 -14.4838 -14.4784 -14.4784 -14.3855 -14.3855 -14.3798 -14.3798 3.2263 3.2263 3.6395 3.6395 3.8929 3.8929 4.0583 4.0583 9.6456 9.6456 9.7591 9.7591 9.9908 9.9908 10.4695 10.4695 11.0614 11.0614 11.2289 11.2289 11.4880 11.4880 11.5210 11.5210 11.9379 11.9379 12.0929 12.0929 12.1698 12.1698 12.2452 12.2452 13.5251 13.5251 13.6084 13.6084 13.7299 13.7299 13.8387 13.8387 13.9806 13.9806 14.0090 14.0090 14.2350 14.2350 14.4190 14.4190 14.4770 14.4770 14.6263 14.6263 14.9934 14.9934 15.1621 15.1621 15.2630 15.2630 15.3800 15.3800 15.4788 15.4788 15.7666 15.7666 15.8007 15.8007 15.9954 15.9954 16.0447 16.0447 16.2130 16.2130 16.4539 16.4539 16.6007 16.6007 16.8442 16.8442 17.0182 17.0182 17.1816 17.1816 17.3538 17.3538 17.4403 17.4403 17.5917 17.5917 18.0889 18.0889 18.1775 18.1775 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 0.9998 0.9998 0.0001 0.0001 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 = 0.3333-0.0000-0.0000 ( 6336 PWs) bands (ev): -39.0238 -39.0238 -39.0105 -39.0105 -39.0019 -39.0019 -38.9887 -38.9887 -16.6570 -16.6570 -16.6266 -16.6266 -16.6012 -16.6012 -16.5631 -16.5631 -14.6495 -14.6495 -14.6341 -14.6341 -14.5629 -14.5629 -14.5572 -14.5572 -14.4874 -14.4874 -14.4564 -14.4564 -14.3896 -14.3896 -14.3689 -14.3689 3.3961 3.3961 4.1275 4.1275 4.1452 4.1452 4.1521 4.1521 9.4567 9.4567 9.9852 9.9852 10.1929 10.1929 10.4308 10.4308 10.5328 10.5328 10.9399 10.9399 11.5571 11.5571 11.5709 11.5709 11.7916 11.7916 11.8509 11.8509 11.9659 11.9659 12.0042 12.0042 13.4309 13.4309 13.6236 13.6236 13.8453 13.8453 13.8877 13.8877 13.9702 13.9702 14.0828 14.0828 14.2544 14.2544 14.4137 14.4137 14.5760 14.5760 14.6554 14.6554 14.7820 14.7820 14.8607 14.8607 15.1687 15.1687 15.2399 15.2399 15.5660 15.5660 15.5906 15.5906 15.6795 15.6795 15.8762 15.8762 16.0715 16.0715 16.1826 16.1826 16.6429 16.6429 16.6890 16.6890 16.8359 16.8359 16.8756 16.8756 17.2593 17.2593 17.2739 17.2739 17.3168 17.3168 17.3921 17.3921 18.0398 18.0398 18.1631 18.1631 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 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 = 0.3333-0.0000 0.1733 ( 6360 PWs) bands (ev): -39.0217 -39.0217 -39.0158 -39.0158 -38.9970 -38.9970 -38.9910 -38.9910 -16.6521 -16.6521 -16.6386 -16.6386 -16.5873 -16.5873 -16.5701 -16.5701 -14.6452 -14.6452 -14.6325 -14.6325 -14.5709 -14.5709 -14.5649 -14.5649 -14.4756 -14.4756 -14.4569 -14.4569 -14.3862 -14.3862 -14.3736 -14.3736 3.5517 3.5517 3.8914 3.8914 4.1678 4.1678 4.1921 4.1921 9.4070 9.4070 9.7360 9.7360 10.3093 10.3093 10.7381 10.7381 10.8477 10.8477 10.9916 10.9916 11.2210 11.2210 11.4484 11.4484 11.7647 11.7647 11.7970 11.7970 11.9778 11.9778 12.0318 12.0318 13.4432 13.4432 13.5963 13.5963 13.6197 13.6197 13.8035 13.8035 13.9166 13.9166 14.0211 14.0211 14.2920 14.2920 14.4031 14.4031 14.7194 14.7194 14.7359 14.7359 15.0527 15.0527 15.1474 15.1474 15.2561 15.2561 15.3425 15.3425 15.4996 15.4996 15.5593 15.5593 15.6474 15.6474 15.6713 15.6713 15.7652 15.7652 16.0388 16.0388 16.5016 16.5016 16.5442 16.5442 16.9175 16.9175 17.1130 17.1130 17.3456 17.3456 17.4192 17.4192 17.5166 17.5166 17.6941 17.6941 17.8996 17.8996 18.0177 18.0177 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 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 = 0.3333 0.1989-0.0000 ( 6356 PWs) bands (ev): -39.0186 -39.0186 -39.0076 -39.0076 -39.0050 -39.0050 -38.9942 -38.9942 -16.6421 -16.6421 -16.6147 -16.6147 -16.6093 -16.6093 -16.5781 -16.5781 -14.6268 -14.6268 -14.6087 -14.6087 -14.5778 -14.5778 -14.5635 -14.5635 -14.4751 -14.4751 -14.4627 -14.4627 -14.4050 -14.4050 -14.3932 -14.3932 3.5779 3.5779 3.9424 3.9424 4.1413 4.1413 4.1589 4.1589 9.7512 9.7512 9.7766 9.7766 9.9188 9.9188 10.2445 10.2445 10.6651 10.6651 11.2877 11.2877 11.5787 11.5787 11.6849 11.6849 11.7561 11.7561 11.8010 11.8010 11.8521 11.8521 11.9495 11.9495 13.5471 13.5471 13.6253 13.6253 13.8089 13.8089 13.8962 13.8962 13.9924 13.9924 14.0288 14.0288 14.1890 14.1890 14.2734 14.2734 14.4538 14.4538 14.5374 14.5374 14.6057 14.6057 14.7039 14.7039 15.3606 15.3606 15.3965 15.3965 15.6074 15.6074 15.6773 15.6773 15.7311 15.7311 15.9325 15.9325 15.9477 15.9477 16.1454 16.1454 16.6776 16.6776 16.7923 16.7923 16.8721 16.8721 17.0369 17.0369 17.2271 17.2271 17.2502 17.2502 17.7019 17.7019 17.8020 17.8020 17.8845 17.8845 18.2461 18.2461 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 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 = 0.3333 0.1989 0.1733 ( 6371 PWs) bands (ev): -39.0168 -39.0168 -39.0125 -39.0125 -39.0004 -39.0004 -38.9960 -38.9960 -16.6383 -16.6383 -16.6275 -16.6275 -16.5957 -16.5957 -16.5830 -16.5830 -14.6256 -14.6256 -14.6149 -14.6149 -14.5713 -14.5713 -14.5638 -14.5638 -14.4752 -14.4752 -14.4659 -14.4659 -14.4017 -14.4017 -14.3943 -14.3943 3.7002 3.7002 3.9306 3.9306 4.0560 4.0560 4.1309 4.1309 9.5928 9.5928 9.7292 9.7292 9.9523 9.9523 10.3088 10.3088 10.8188 10.8188 11.0932 11.0932 11.4809 11.4809 11.5076 11.5076 11.8175 11.8175 11.9208 11.9208 12.0385 12.0385 12.0883 12.0883 13.5122 13.5122 13.5720 13.5720 13.7072 13.7072 13.7417 13.7417 13.9836 13.9836 14.0595 14.0595 14.2459 14.2459 14.3705 14.3705 14.5061 14.5061 14.5622 14.5622 14.7616 14.7616 14.9272 14.9272 15.3347 15.3347 15.4202 15.4202 15.5610 15.5610 15.6336 15.6336 15.7251 15.7251 15.9179 15.9179 15.9857 15.9857 16.0769 16.0769 16.6213 16.6213 16.7278 16.7278 16.8883 16.8883 17.0325 17.0325 17.1852 17.1852 17.2889 17.2889 17.6686 17.6686 17.7193 17.7193 18.0579 18.0579 18.2869 18.2869 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 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 ( 6356 PWs) bands (ev): -39.0159 -39.0159 -39.0159 -39.0159 -38.9946 -38.9946 -38.9946 -38.9946 -16.6462 -16.6462 -16.6462 -16.6462 -16.5891 -16.5891 -16.5891 -16.5891 -14.6515 -14.6515 -14.6515 -14.6515 -14.5687 -14.5687 -14.5687 -14.5687 -14.4738 -14.4738 -14.4738 -14.4738 -14.3818 -14.3818 -14.3818 -14.3818 4.0535 4.0535 4.0535 4.0535 4.1095 4.1095 4.1095 4.1095 9.5080 9.5080 9.5080 9.5080 9.8987 9.8987 9.8987 9.8987 10.9970 10.9970 10.9970 10.9970 11.7323 11.7323 11.7323 11.7323 11.9504 11.9504 11.9504 11.9504 12.0359 12.0359 12.0359 12.0359 13.4593 13.4593 13.4593 13.4593 13.7728 13.7728 13.7728 13.7728 14.1679 14.1679 14.1679 14.1679 14.1993 14.1993 14.1993 14.1993 14.5733 14.5733 14.5733 14.5733 14.7195 14.7195 14.7195 14.7195 15.4535 15.4535 15.4535 15.4535 15.5010 15.5010 15.5010 15.5010 15.6515 15.6515 15.6515 15.6515 15.9839 15.9839 15.9839 15.9839 16.8314 16.8314 16.8314 16.8314 16.9489 16.9489 16.9489 16.9489 17.0993 17.0993 17.0993 17.0993 17.2802 17.2802 17.2802 17.2802 18.0073 18.0073 18.0073 18.0073 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 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 0.1733 ( 6372 PWs) bands (ev): -39.0161 -39.0161 -39.0161 -39.0161 -38.9946 -38.9946 -38.9946 -38.9946 -16.6462 -16.6462 -16.6462 -16.6462 -16.5893 -16.5893 -16.5893 -16.5893 -14.6482 -14.6482 -14.6475 -14.6475 -14.5786 -14.5786 -14.5772 -14.5772 -14.4678 -14.4678 -14.4662 -14.4662 -14.3834 -14.3834 -14.3826 -14.3826 4.0537 4.0537 4.0554 4.0554 4.1224 4.1224 4.1250 4.1250 9.0426 9.0426 9.0426 9.0426 10.4780 10.4780 10.5235 10.5235 11.0837 11.0837 11.1530 11.1530 11.6261 11.6261 11.6715 11.6715 11.7315 11.7315 11.7573 11.7573 12.0598 12.0598 12.1152 12.1152 13.4864 13.4864 13.4909 13.4909 13.6041 13.6041 13.6104 13.6104 14.0638 14.0638 14.0653 14.0653 14.2719 14.2719 14.2854 14.2854 14.8230 14.8230 14.8288 14.8288 14.9261 14.9261 14.9505 14.9505 15.3277 15.3277 15.3329 15.3329 15.4266 15.4266 15.4312 15.4312 15.5107 15.5107 15.5132 15.5132 15.7312 15.7312 15.7556 15.7556 16.7308 16.7308 16.7491 16.7491 16.8999 16.8999 16.9147 16.9147 17.4564 17.4564 17.4614 17.4614 17.5253 17.5253 17.5382 17.5382 17.9272 17.9272 17.9513 17.9513 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 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 0.1989 0.0000 ( 6376 PWs) bands (ev): -39.0107 -39.0107 -39.0107 -39.0107 -39.0001 -39.0001 -39.0001 -39.0001 -16.6310 -16.6310 -16.6310 -16.6310 -16.6025 -16.6025 -16.6025 -16.6025 -14.6274 -14.6274 -14.6274 -14.6274 -14.5845 -14.5845 -14.5845 -14.5845 -14.4573 -14.4573 -14.4573 -14.4573 -14.4102 -14.4102 -14.4102 -14.4102 4.0700 4.0700 4.0700 4.0700 4.0986 4.0986 4.0986 4.0986 9.6458 9.6458 9.6458 9.6458 9.8949 9.8949 9.8949 9.8949 11.2588 11.2588 11.2588 11.2588 11.5039 11.5039 11.5039 11.5039 11.7468 11.7468 11.7468 11.7468 11.8361 11.8361 11.8361 11.8361 13.5871 13.5871 13.5871 13.5871 13.7708 13.7708 13.7708 13.7708 14.0905 14.0905 14.0905 14.0905 14.2101 14.2101 14.2101 14.2101 14.4053 14.4053 14.4053 14.4053 14.6270 14.6270 14.6270 14.6270 15.4329 15.4329 15.4329 15.4329 15.4586 15.4586 15.4586 15.4586 15.8254 15.8254 15.8254 15.8254 15.9540 15.9540 15.9540 15.9540 17.0231 17.0231 17.0231 17.0231 17.0596 17.0596 17.0596 17.0596 17.3159 17.3159 17.3159 17.3159 17.5076 17.5076 17.5076 17.5076 18.1845 18.1845 18.1845 18.1845 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 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 0.1989 0.1733 ( 6362 PWs) bands (ev): -39.0107 -39.0107 -39.0107 -39.0107 -38.9999 -38.9999 -38.9999 -38.9999 -16.6311 -16.6311 -16.6310 -16.6310 -16.6025 -16.6025 -16.6025 -16.6025 -14.6295 -14.6295 -14.6295 -14.6295 -14.5824 -14.5824 -14.5821 -14.5821 -14.4594 -14.4594 -14.4593 -14.4593 -14.4081 -14.4081 -14.4080 -14.4080 4.0733 4.0733 4.0748 4.0748 4.1077 4.1077 4.1099 4.1099 9.3315 9.3315 9.3325 9.3325 10.0435 10.0435 10.0598 10.0598 11.2808 11.2808 11.3396 11.3396 11.6022 11.6022 11.6213 11.6213 11.7053 11.7053 11.7122 11.7122 11.9440 11.9440 11.9788 11.9788 13.5659 13.5659 13.5742 13.5742 13.7785 13.7785 13.7787 13.7787 13.9953 13.9953 13.9987 13.9987 14.2505 14.2505 14.2555 14.2555 14.5739 14.5739 14.5946 14.5946 14.6852 14.6852 14.6929 14.6929 15.3479 15.3479 15.3529 15.3529 15.4004 15.4004 15.4036 15.4036 15.8050 15.8050 15.8143 15.8143 15.9032 15.9032 15.9183 15.9183 16.7919 16.7919 16.8002 16.8002 17.0158 17.0158 17.0290 17.0290 17.4588 17.4588 17.4621 17.4621 17.5484 17.5484 17.5545 17.5545 18.1673 18.1673 18.1828 18.1828 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 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 16.3305 ev ! total energy = -799.40199316 Ry Harris-Foulkes estimate = -799.40199316 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -44.65829295 Ry hartree contribution = 107.55987111 Ry xc contribution = -244.74580003 Ry ewald contribution = -617.55755884 Ry smearing contrib. (-TS) = -0.00021246 Ry convergence has been achieved in 12 iterations Writing output data file NbFeAs.save init_run : 3.03s CPU 3.14s WALL ( 1 calls) electrons : 87.10s CPU 88.13s WALL ( 1 calls) Called by init_run: wfcinit : 2.64s CPU 2.69s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 75.27s CPU 76.14s WALL ( 13 calls) sum_band : 10.20s CPU 10.31s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.05s WALL ( 13 calls) newd : 1.63s CPU 1.66s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.21s WALL ( 432 calls) cegterg : 71.82s CPU 72.64s WALL ( 208 calls) Called by sum_band: sum_band:bec : 2.14s CPU 2.14s WALL ( 208 calls) addusdens : 0.90s CPU 0.92s WALL ( 13 calls) Called by *egterg: h_psi : 36.80s CPU 37.28s WALL ( 862 calls) s_psi : 6.53s CPU 6.54s WALL ( 862 calls) g_psi : 0.10s CPU 0.10s WALL ( 638 calls) cdiaghg : 20.86s CPU 21.12s WALL ( 830 calls) cegterg:over : 3.48s CPU 3.47s WALL ( 638 calls) cegterg:upda : 2.59s CPU 2.68s WALL ( 638 calls) cegterg:last : 1.28s CPU 1.29s WALL ( 222 calls) cdiaghg:chol : 1.23s CPU 1.32s WALL ( 830 calls) cdiaghg:inve : 1.05s CPU 1.01s WALL ( 830 calls) cdiaghg:para : 1.68s CPU 1.80s WALL ( 1660 calls) Called by h_psi: h_psi:vloc : 25.37s CPU 26.00s WALL ( 862 calls) h_psi:vnl : 11.25s CPU 11.10s WALL ( 862 calls) add_vuspsi : 6.05s CPU 6.00s WALL ( 862 calls) General routines calbec : 7.11s CPU 6.96s WALL ( 1070 calls) fft : 0.10s CPU 0.11s WALL ( 397 calls) ffts : 0.02s CPU 0.02s WALL ( 104 calls) fftw : 28.39s CPU 28.97s WALL ( 336904 calls) interpolate : 0.04s CPU 0.05s WALL ( 104 calls) Parallel routines fft_scatter : 11.83s CPU 12.15s WALL ( 337405 calls) PWSCF : 1m34.35s CPU 1m36.65s WALL This run was terminated on: 13: 7:34 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=