Program PWSCF v.5.1.1 starts on 22Jul2015 at 3:22:27 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 26 7 2685 1609 241 Max 38 27 8 2702 1639 252 Sum 2431 1727 497 172529 103579 15815 bravais-lattice index = 14 lattice parameter (alat) = 7.7475 a.u. unit-cell volume = 2820.8409 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.747499 celldm(2)= 2.165715 celldm(3)= 2.800868 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.165715 0.000000 ) a(3) = ( 0.000000 0.000000 2.800868 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.461741 -0.000000 ) b(3) = ( 0.000000 0.000000 0.357032 ) PseudoPot. # 1 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Bi 5.00 208.98040 Bi( 1.00) Ni 10.00 58.69340 Ni( 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 ) ( 1.0828577 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4004342 ) 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 ) ( -1.0828577 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4004342 ) 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 ) ( -1.0828577 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4004342 ) 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 ) ( 1.0828577 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4004342 ) 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: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 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 0.1190107), wk = 0.0370370 k( 3) = ( 0.0000000 0.1539137 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1539137 0.1190107), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1190107), wk = 0.0740741 k( 7) = ( 0.1666667 0.1539137 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1539137 0.1190107), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1190107), wk = 0.0740741 k( 11) = ( 0.3333333 0.1539137 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1539137 0.1190107), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1190107), wk = 0.0370370 k( 15) = ( -0.5000000 0.1539137 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1539137 0.1190107), 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: 172529 G-vectors FFT dimensions: ( 40, 90, 108) Smooth grid: 103579 G-vectors FFT dimensions: ( 32, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 420, 120) NL pseudopotentials 1.05 Mb ( 210, 328) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2698) G-vector shells 0.01 Mb ( 1368) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.08 Mb ( 420, 480) Each subspace H/S matrix 3.52 Mb ( 480, 480) Each matrix 1.20 Mb ( 328, 2, 120) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 99.98868, renormalised to 100.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 60.8 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 19.5 secs total energy = -533.13074697 Ry Harris-Foulkes estimate = -537.12397176 Ry estimated scf accuracy < 8.10550394 Ry iteration # 2 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.11E-03, avg # of iterations = 5.4 total cpu time spent up to now is 39.5 secs total energy = -526.53508239 Ry Harris-Foulkes estimate = -542.09213527 Ry estimated scf accuracy < 144.21015512 Ry iteration # 3 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.11E-03, avg # of iterations = 3.4 total cpu time spent up to now is 54.5 secs total energy = -536.29127472 Ry Harris-Foulkes estimate = -536.39559524 Ry estimated scf accuracy < 3.14963833 Ry iteration # 4 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.15E-03, avg # of iterations = 1.0 total cpu time spent up to now is 62.8 secs total energy = -535.63682278 Ry Harris-Foulkes estimate = -536.31315001 Ry estimated scf accuracy < 2.63542765 Ry iteration # 5 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 2.0 total cpu time spent up to now is 72.3 secs total energy = -535.97263918 Ry Harris-Foulkes estimate = -536.10057506 Ry estimated scf accuracy < 1.44389667 Ry iteration # 6 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-03, avg # of iterations = 1.0 total cpu time spent up to now is 80.8 secs total energy = -536.04336206 Ry Harris-Foulkes estimate = -536.03359817 Ry estimated scf accuracy < 0.10367623 Ry iteration # 7 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 1.4 total cpu time spent up to now is 89.4 secs total energy = -536.00150256 Ry Harris-Foulkes estimate = -536.05014664 Ry estimated scf accuracy < 0.31117638 Ry iteration # 8 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 2.2 total cpu time spent up to now is 99.7 secs total energy = -536.03161487 Ry Harris-Foulkes estimate = -536.03445434 Ry estimated scf accuracy < 0.02917720 Ry iteration # 9 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.92E-05, avg # of iterations = 2.8 total cpu time spent up to now is 109.3 secs total energy = -536.03273358 Ry Harris-Foulkes estimate = -536.03288574 Ry estimated scf accuracy < 0.00410866 Ry iteration # 10 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.11E-06, avg # of iterations = 7.6 total cpu time spent up to now is 122.8 secs total energy = -536.03251884 Ry Harris-Foulkes estimate = -536.03291828 Ry estimated scf accuracy < 0.00233006 Ry iteration # 11 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 2.6 total cpu time spent up to now is 132.6 secs total energy = -536.03280237 Ry Harris-Foulkes estimate = -536.03281825 Ry estimated scf accuracy < 0.00025751 Ry iteration # 12 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.58E-07, avg # of iterations = 3.2 total cpu time spent up to now is 145.3 secs total energy = -536.03282129 Ry Harris-Foulkes estimate = -536.03286082 Ry estimated scf accuracy < 0.00034457 Ry iteration # 13 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.58E-07, avg # of iterations = 1.0 total cpu time spent up to now is 153.7 secs total energy = -536.03283178 Ry Harris-Foulkes estimate = -536.03283676 Ry estimated scf accuracy < 0.00002404 Ry iteration # 14 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-08, avg # of iterations = 3.0 total cpu time spent up to now is 165.4 secs total energy = -536.03283585 Ry Harris-Foulkes estimate = -536.03283758 Ry estimated scf accuracy < 0.00001224 Ry iteration # 15 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 1.1 total cpu time spent up to now is 173.8 secs total energy = -536.03283677 Ry Harris-Foulkes estimate = -536.03283677 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-11, avg # of iterations = 4.5 total cpu time spent up to now is 192.6 secs total energy = -536.03283684 Ry Harris-Foulkes estimate = -536.03283687 Ry estimated scf accuracy < 0.00000020 Ry iteration # 17 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-11, avg # of iterations = 2.6 total cpu time spent up to now is 204.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12961 PWs) bands (ev): -5.6877 -5.6877 -4.9039 -4.9039 -4.5200 -4.5200 -4.1856 -4.1856 -3.5345 -3.5345 -3.5319 -3.5319 -3.4314 -3.4314 -2.9112 -2.9112 -2.8296 -2.8296 -2.1345 -2.1345 -1.8004 -1.8004 -1.6419 -1.6419 1.7853 1.7853 3.0543 3.0543 3.1646 3.1646 3.4141 3.4141 3.7046 3.7046 3.8115 3.8115 4.1379 4.1379 4.3174 4.3174 4.5529 4.5529 4.6820 4.6820 4.7122 4.7122 4.9042 4.9042 5.1185 5.1185 5.1324 5.1324 5.2241 5.2241 5.3243 5.3243 5.3730 5.3730 5.4757 5.4757 5.5448 5.5448 5.6087 5.6087 5.7521 5.7521 5.7663 5.7663 5.8469 5.8469 5.8848 5.8848 5.9890 5.9890 6.0062 6.0062 6.1139 6.1139 6.2821 6.2821 6.3389 6.3389 6.4753 6.4753 6.5045 6.5045 6.9830 6.9830 7.0763 7.0763 7.2645 7.2645 7.4368 7.4368 7.6888 7.6888 8.1169 8.1169 8.1352 8.1352 8.2664 8.2664 8.4490 8.4490 8.6830 8.6830 8.6961 8.6961 8.8623 8.8623 9.0998 9.0998 9.1851 9.1851 9.3138 9.3138 9.6230 9.6230 9.6373 9.6373 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1190 ( 12913 PWs) bands (ev): -5.5769 -5.5769 -5.2590 -5.2590 -4.0931 -4.0931 -4.0796 -4.0796 -3.8071 -3.8071 -3.6242 -3.6242 -3.3625 -3.3625 -2.9994 -2.9994 -2.6011 -2.6011 -2.2580 -2.2580 -1.7964 -1.7964 -1.7098 -1.7098 2.0076 2.0076 2.5386 2.5386 3.3502 3.3502 3.5802 3.5802 3.7179 3.7179 4.0030 4.0030 4.2344 4.2344 4.3886 4.3886 4.5904 4.5904 4.6274 4.6274 4.6989 4.6989 4.9087 4.9087 5.0682 5.0682 5.1261 5.1261 5.1556 5.1556 5.2983 5.2983 5.4229 5.4229 5.4954 5.4954 5.5477 5.5477 5.6071 5.6071 5.7321 5.7321 5.7468 5.7468 5.8029 5.8029 5.9151 5.9151 5.9459 5.9459 6.0151 6.0151 6.0300 6.0300 6.1288 6.1288 6.2664 6.2664 6.3521 6.3521 6.5897 6.5897 6.8001 6.8001 7.0467 7.0467 7.3285 7.3285 7.5027 7.5027 7.7743 7.7743 8.1334 8.1334 8.1554 8.1554 8.3422 8.3422 8.3767 8.3767 8.3971 8.3971 8.6559 8.6559 9.0866 9.0866 9.1268 9.1268 9.1694 9.1694 9.3412 9.3412 9.4334 9.4334 9.7127 9.7127 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1539-0.0000 ( 12916 PWs) bands (ev): -5.5068 -5.5068 -5.0520 -5.0520 -4.4479 -4.4479 -4.3638 -4.3638 -4.0109 -4.0109 -3.8895 -3.8895 -2.7705 -2.7705 -2.5198 -2.5198 -2.3839 -2.3839 -2.0763 -2.0763 -2.0551 -2.0551 -1.8862 -1.8862 2.0234 2.0234 2.5385 2.5385 2.9479 2.9479 3.1888 3.1888 3.4183 3.4183 3.9954 3.9954 4.2083 4.2083 4.4512 4.4512 4.4877 4.4877 4.6526 4.6526 4.7999 4.7999 4.8403 4.8403 5.0353 5.0353 5.1296 5.1296 5.1522 5.1522 5.4432 5.4432 5.5133 5.5133 5.5599 5.5599 5.6086 5.6086 5.6505 5.6505 5.7164 5.7164 5.7586 5.7586 5.8792 5.8792 5.9729 5.9729 6.0111 6.0111 6.0181 6.0181 6.1274 6.1274 6.2224 6.2224 6.3340 6.3340 6.3712 6.3712 6.5250 6.5250 6.8212 6.8212 7.2257 7.2257 7.3018 7.3018 7.4432 7.4432 7.7553 7.7553 8.0086 8.0086 8.1652 8.1652 8.3208 8.3208 8.5152 8.5152 8.6393 8.6393 8.8335 8.8335 9.0055 9.0055 9.2142 9.2142 9.3127 9.3127 9.4259 9.4259 9.6289 9.6289 9.8377 9.8377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1539 0.1190 ( 12925 PWs) bands (ev): -5.4060 -5.4060 -5.1577 -5.1577 -4.6660 -4.6660 -4.4304 -4.4304 -3.8162 -3.8162 -3.5388 -3.5388 -2.7610 -2.7610 -2.5937 -2.5937 -2.5170 -2.5170 -2.3540 -2.3540 -1.9299 -1.9299 -1.8763 -1.8763 2.2589 2.2589 2.6799 2.6799 3.0196 3.0196 3.1912 3.1912 3.4788 3.4788 3.6726 3.6726 4.1090 4.1090 4.2439 4.2439 4.5551 4.5551 4.6262 4.6262 4.7809 4.7809 4.8151 4.8151 5.1201 5.1201 5.1263 5.1263 5.2331 5.2331 5.4433 5.4433 5.4915 5.4915 5.5414 5.5414 5.6257 5.6257 5.6809 5.6809 5.7292 5.7292 5.7472 5.7472 5.8295 5.8295 5.9412 5.9412 6.0091 6.0091 6.0317 6.0317 6.0578 6.0578 6.1436 6.1436 6.2997 6.2997 6.3162 6.3162 6.7348 6.7348 6.9496 6.9496 7.1484 7.1484 7.3366 7.3366 7.5755 7.5755 7.7168 7.7168 7.9363 7.9363 8.1868 8.1868 8.2591 8.2591 8.5252 8.5252 8.6754 8.6754 8.8690 8.8690 8.9698 8.9698 9.2007 9.2007 9.2939 9.2939 9.4567 9.4567 9.6807 9.6807 9.8446 9.8446 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 0.7970 0.7970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 12948 PWs) bands (ev): -5.4634 -5.4634 -4.6952 -4.6952 -4.3270 -4.3270 -4.0207 -4.0207 -3.3928 -3.3928 -3.3843 -3.3843 -3.2960 -3.2960 -2.8184 -2.8184 -2.7338 -2.7338 -2.1614 -2.1614 -1.8624 -1.8624 -1.8544 -1.8544 2.0110 2.0110 3.0595 3.0595 3.1979 3.1979 3.2902 3.2902 3.5663 3.5663 3.6038 3.6038 3.7260 3.7260 3.8685 3.8685 4.2748 4.2748 4.3498 4.3498 4.5871 4.5871 4.7356 4.7356 4.8243 4.8243 5.0159 5.0159 5.1223 5.1223 5.2115 5.2115 5.2603 5.2603 5.3216 5.3216 5.4672 5.4672 5.5657 5.5657 5.6246 5.6246 5.6461 5.6461 5.7528 5.7528 5.8042 5.8042 5.9092 5.9092 6.1074 6.1074 6.1308 6.1308 6.1831 6.1831 6.3576 6.3576 6.3947 6.3947 6.4509 6.4509 6.6654 6.6654 6.6805 6.6805 6.8903 6.8903 6.9451 6.9451 7.2798 7.2798 7.4510 7.4510 7.4914 7.4914 7.7118 7.7118 8.0628 8.0628 8.2249 8.2249 8.4974 8.4974 8.6593 8.6593 9.0953 9.0953 9.2264 9.2264 9.3533 9.3533 9.5733 9.5733 9.7864 9.7864 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 0.9995 0.9995 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1190 ( 12952 PWs) bands (ev): -5.3546 -5.3546 -5.0429 -5.0429 -3.9276 -3.9276 -3.9070 -3.9070 -3.6560 -3.6560 -3.4759 -3.4759 -3.2248 -3.2248 -2.8866 -2.8866 -2.5233 -2.5233 -2.2248 -2.2248 -1.9235 -1.9235 -1.9055 -1.9055 2.1974 2.1974 2.6417 2.6417 3.2550 3.2550 3.4314 3.4314 3.5678 3.5678 3.6896 3.6896 3.7857 3.7857 3.9450 3.9450 4.2733 4.2733 4.3628 4.3628 4.6550 4.6550 4.7920 4.7920 4.8182 4.8182 4.9221 4.9221 5.0827 5.0827 5.1976 5.1976 5.2384 5.2384 5.3465 5.3465 5.4270 5.4270 5.5192 5.5192 5.6108 5.6108 5.6816 5.6816 5.7772 5.7772 5.8442 5.8442 5.9210 5.9210 6.0396 6.0396 6.1180 6.1180 6.1584 6.1584 6.2425 6.2425 6.3689 6.3689 6.5468 6.5468 6.6289 6.6289 6.7029 6.7029 6.9257 6.9257 7.1275 7.1275 7.2637 7.2637 7.4450 7.4450 7.5811 7.5811 7.8192 7.8192 8.0253 8.0253 8.1232 8.1232 8.3101 8.3101 8.4366 8.4366 8.6534 8.6534 8.9272 8.9272 9.2097 9.2097 9.6120 9.6120 10.0321 10.0322 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 0.7227 0.7227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1539-0.0000 ( 12963 PWs) bands (ev): -5.2862 -5.2862 -4.8414 -4.8414 -4.2601 -4.2601 -4.1754 -4.1754 -3.8399 -3.8399 -3.7253 -3.7253 -2.7227 -2.7227 -2.4714 -2.4714 -2.3318 -2.3318 -2.1441 -2.1441 -2.0999 -2.0999 -1.9589 -1.9589 2.2491 2.2491 2.6975 2.6975 3.0211 3.0211 3.2167 3.2167 3.3184 3.3184 3.5005 3.5005 3.8570 3.8570 3.9223 3.9223 4.1493 4.1493 4.3733 4.3733 4.5137 4.5137 4.6509 4.6509 4.9151 4.9151 5.0212 5.0212 5.0978 5.0978 5.1727 5.1727 5.2964 5.2964 5.4109 5.4109 5.4384 5.4384 5.5116 5.5116 5.5968 5.5968 5.7508 5.7508 5.8305 5.8305 5.8882 5.8882 5.9207 5.9207 6.0838 6.0838 6.1691 6.1691 6.1943 6.1943 6.2229 6.2229 6.3979 6.3979 6.5055 6.5055 6.6440 6.6440 6.7066 6.7066 6.8016 6.8016 6.9962 6.9962 7.4160 7.4160 7.5293 7.5293 7.6883 7.6883 7.8325 7.8325 8.0904 8.0904 8.2731 8.2731 8.4761 8.4761 8.6426 8.6426 9.0495 9.0495 9.2581 9.2581 9.5243 9.5243 9.6926 9.6926 9.8599 9.8599 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 0.9915 0.9915 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1539 0.1190 ( 12952 PWs) bands (ev): -5.1871 -5.1871 -4.9433 -4.9433 -4.4729 -4.4729 -4.2432 -4.2432 -3.6542 -3.6542 -3.3899 -3.3899 -2.7017 -2.7017 -2.5246 -2.5246 -2.4718 -2.4718 -2.3404 -2.3404 -2.0268 -2.0268 -1.9657 -1.9657 2.4316 2.4316 2.7228 2.7228 3.0813 3.0813 3.1878 3.1878 3.3325 3.3325 3.4144 3.4144 3.7629 3.7629 3.8945 3.8945 4.3017 4.3017 4.4253 4.4253 4.5024 4.5024 4.6988 4.6988 4.9574 4.9574 4.9982 4.9982 5.0842 5.0842 5.1561 5.1561 5.2221 5.2221 5.3196 5.3196 5.4290 5.4290 5.4867 5.4867 5.6326 5.6326 5.6952 5.6952 5.8309 5.8309 5.8747 5.8747 5.9468 5.9468 6.0478 6.0478 6.1637 6.1637 6.2008 6.2008 6.2430 6.2430 6.3205 6.3205 6.5389 6.5389 6.6456 6.6456 6.7712 6.7712 6.8251 6.8251 7.0104 7.0104 7.1110 7.1110 7.3593 7.3593 7.5729 7.5729 7.9781 7.9781 8.1584 8.1584 8.3070 8.3070 8.5314 8.5314 8.8604 8.8604 9.1160 9.1160 9.2591 9.2591 9.5481 9.5481 9.7008 9.7008 9.8265 9.8265 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 0.8265 0.8265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12996 PWs) bands (ev): -4.8180 -4.8180 -4.1242 -4.1242 -3.7911 -3.7911 -3.6224 -3.6224 -3.1366 -3.1366 -3.0730 -3.0730 -2.9728 -2.9728 -2.6479 -2.6479 -2.6233 -2.6233 -2.4418 -2.4418 -2.3821 -2.3821 -2.0914 -2.0914 2.2792 2.2792 2.3410 2.3410 2.5565 2.5565 2.8147 2.8147 2.9873 2.9873 3.1044 3.1044 3.4620 3.4620 3.6978 3.6978 3.8789 3.8789 3.9772 3.9772 4.2283 4.2283 4.4927 4.4927 4.5619 4.5619 4.9478 4.9478 5.0202 5.0202 5.0369 5.0369 5.2189 5.2189 5.2901 5.2901 5.3275 5.3275 5.3451 5.3451 5.4532 5.4532 5.5770 5.5770 5.6039 5.6039 5.6574 5.6574 5.6706 5.6706 5.8042 5.8042 6.0002 6.0002 6.0678 6.0678 6.0715 6.0715 6.2228 6.2228 6.2743 6.2743 6.3834 6.3834 6.4380 6.4380 6.5140 6.5140 6.6025 6.6025 6.8415 6.8415 6.9449 6.9449 7.3082 7.3082 7.5288 7.5288 7.5759 7.5759 7.7502 7.7502 8.3691 8.3691 8.7207 8.7207 8.8086 8.8086 8.9529 8.9529 9.0983 9.0983 9.1637 9.1637 9.3498 9.3498 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 0.9918 0.9918 0.7930 0.7930 0.0000 0.0000 0.0000 0.0000 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 0.1190 ( 12989 PWs) bands (ev): -4.7174 -4.7174 -4.4325 -4.4325 -3.5445 -3.5445 -3.4480 -3.4480 -3.3345 -3.3345 -3.1146 -3.1146 -2.9223 -2.9223 -2.6709 -2.6709 -2.5519 -2.5519 -2.4756 -2.4756 -2.3515 -2.3515 -2.1664 -2.1664 2.3924 2.3924 2.4046 2.4046 2.5018 2.5018 2.7474 2.7474 2.9143 2.9143 3.0957 3.0957 3.2822 3.2822 3.3358 3.3358 3.8751 3.8751 4.1718 4.1718 4.5711 4.5711 4.6373 4.6373 4.7713 4.7713 4.9459 4.9459 4.9912 4.9912 5.0276 5.0276 5.2120 5.2120 5.2487 5.2487 5.3333 5.3333 5.3776 5.3776 5.4614 5.4614 5.5143 5.5143 5.6691 5.6691 5.7218 5.7218 5.7502 5.7502 5.8254 5.8254 5.9468 5.9468 6.0099 6.0099 6.1058 6.1058 6.1613 6.1613 6.2736 6.2736 6.3621 6.3621 6.4909 6.4909 6.5623 6.5623 6.6825 6.6825 6.8026 6.8026 6.8908 6.8908 7.0236 7.0236 7.5751 7.5751 7.7762 7.7762 7.9864 7.9864 8.1125 8.1125 8.2877 8.2877 8.4679 8.4679 8.8574 8.8574 9.0203 9.0203 9.1454 9.1454 9.3044 9.3044 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 0.8024 0.8024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1539-0.0000 ( 12969 PWs) bands (ev): -4.6568 -4.6568 -4.2593 -4.2593 -3.7674 -3.7674 -3.6574 -3.6574 -3.4373 -3.4373 -3.2970 -3.2970 -2.7658 -2.7658 -2.6210 -2.6210 -2.4462 -2.4462 -2.3064 -2.3064 -2.2881 -2.2881 -2.1893 -2.1893 2.2378 2.2378 2.7067 2.7067 2.8037 2.8037 2.8972 2.8972 2.9814 2.9814 3.1888 3.1888 3.2630 3.2630 3.6143 3.6143 3.8680 3.8680 3.9790 3.9790 4.2303 4.2303 4.3253 4.3253 4.5477 4.5477 4.7013 4.7013 4.8533 4.8533 4.9815 4.9815 5.1091 5.1091 5.2077 5.2077 5.2657 5.2657 5.3370 5.3370 5.4233 5.4233 5.5167 5.5167 5.5655 5.5655 5.6783 5.6783 5.7203 5.7203 5.8494 5.8494 5.9263 5.9263 5.9791 5.9791 6.0499 6.0499 6.0684 6.0684 6.2691 6.2691 6.3563 6.3563 6.4660 6.4660 6.5466 6.5466 6.6062 6.6062 6.7624 6.7624 6.8917 6.8917 7.0285 7.0285 7.5593 7.5593 7.5955 7.5955 8.0915 8.0915 8.3855 8.3855 8.6144 8.6144 8.7930 8.7930 8.8400 8.8400 9.2097 9.2097 9.3231 9.3231 9.5110 9.5110 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 0.9281 0.9281 0.4750 0.4750 0.0000 0.0000 0.0000 0.0000 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 0.1539 0.1190 ( 12972 PWs) bands (ev): -4.5653 -4.5653 -4.3434 -4.3434 -3.9486 -3.9486 -3.7491 -3.7491 -3.2550 -3.2550 -3.0535 -3.0535 -2.7050 -2.7050 -2.6093 -2.6093 -2.5315 -2.5315 -2.4519 -2.4519 -2.2663 -2.2663 -2.2213 -2.2213 2.3227 2.3227 2.5284 2.5284 2.7511 2.7511 2.8169 2.8169 3.0155 3.0155 3.1312 3.1312 3.3445 3.3445 3.5246 3.5246 3.8488 3.8488 4.0039 4.0039 4.3532 4.3532 4.5201 4.5201 4.7111 4.7111 4.8089 4.8089 4.9348 4.9348 5.0259 5.0259 5.0926 5.0926 5.1665 5.1665 5.2632 5.2632 5.3466 5.3466 5.4416 5.4416 5.5170 5.5170 5.5866 5.5866 5.6760 5.6760 5.7643 5.7643 5.7951 5.7951 5.8697 5.8697 5.9459 5.9459 6.0238 6.0238 6.0575 6.0575 6.3024 6.3024 6.3717 6.3717 6.4494 6.4494 6.5151 6.5151 6.6032 6.6032 6.6628 6.6628 6.7830 6.7830 6.8894 6.8894 7.4697 7.4697 7.6884 7.6884 8.0242 8.0242 8.3739 8.3739 8.5253 8.5253 8.6347 8.6347 8.9340 8.9340 9.1420 9.1420 9.3018 9.3018 9.5515 9.5515 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 0.9999 0.9999 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 12996 PWs) bands (ev): -3.8723 -3.8723 -3.8723 -3.8723 -3.4939 -3.4939 -3.4939 -3.4939 -3.0485 -3.0485 -3.0485 -3.0485 -2.8573 -2.8573 -2.8573 -2.8573 -2.6300 -2.6300 -2.6300 -2.6300 -2.3591 -2.3591 -2.3591 -2.3591 1.7657 1.7657 1.7657 1.7657 2.5476 2.5476 2.5476 2.5476 3.0443 3.0443 3.0443 3.0443 3.4720 3.4720 3.4720 3.4720 3.5979 3.5979 3.5979 3.5979 4.1931 4.1931 4.1931 4.1931 4.7094 4.7094 4.7094 4.7094 5.1047 5.1047 5.1047 5.1047 5.2744 5.2744 5.2744 5.2744 5.3660 5.3660 5.3660 5.3660 5.4086 5.4086 5.4086 5.4086 5.4729 5.4729 5.4729 5.4729 5.6616 5.6616 5.6616 5.6616 5.8835 5.8835 5.8835 5.8835 6.0559 6.0559 6.0559 6.0559 6.2427 6.2427 6.2427 6.2427 6.3842 6.3842 6.3842 6.3842 6.5227 6.5227 6.5227 6.5227 7.3148 7.3148 7.3148 7.3148 7.7344 7.7344 7.7344 7.7344 8.0708 8.0708 8.0708 8.0708 8.3531 8.3531 8.3531 8.3531 8.5475 8.5475 8.5475 8.5475 8.9605 8.9605 8.9605 8.9605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1190 ( 13004 PWs) bands (ev): -3.8193 -3.8193 -3.8187 -3.8187 -3.5869 -3.5869 -3.5854 -3.5854 -3.0084 -3.0084 -3.0033 -3.0033 -2.8903 -2.8903 -2.8851 -2.8851 -2.6456 -2.6456 -2.6451 -2.6451 -2.3017 -2.3017 -2.3011 -2.3011 1.8766 1.8766 1.8823 1.8823 2.2667 2.2667 2.2918 2.2918 2.8657 2.8657 2.8986 2.8986 3.3343 3.3343 3.4596 3.4596 3.8419 3.8419 4.1271 4.1271 4.3166 4.3166 4.3356 4.3356 4.6629 4.6629 4.7662 4.7662 4.9920 4.9920 5.0586 5.0586 5.2540 5.2540 5.2946 5.2946 5.3485 5.3485 5.3515 5.3515 5.3774 5.3774 5.4150 5.4150 5.4766 5.4766 5.4852 5.4852 5.7229 5.7229 5.7372 5.7372 5.9559 5.9559 6.0148 6.0148 6.0390 6.0390 6.0735 6.0735 6.1953 6.1953 6.2398 6.2398 6.3425 6.3425 6.3470 6.3470 6.5480 6.5480 6.6136 6.6136 7.0896 7.0896 7.2948 7.2948 7.5464 7.5464 7.7551 7.7551 8.0300 8.0300 8.0872 8.0872 8.2636 8.2636 8.3014 8.3014 8.4856 8.4856 8.6459 8.6459 9.1352 9.1352 9.1852 9.1852 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 0.9710 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1539 0.0000 ( 12990 PWs) bands (ev): -3.7668 -3.7668 -3.7668 -3.7668 -3.5643 -3.5643 -3.5643 -3.5643 -3.0178 -3.0178 -3.0178 -3.0178 -2.9506 -2.9506 -2.9506 -2.9506 -2.5812 -2.5812 -2.5812 -2.5812 -2.4602 -2.4602 -2.4602 -2.4602 2.1667 2.1667 2.1667 2.1667 2.6389 2.6389 2.6389 2.6389 3.1628 3.1628 3.1628 3.1628 3.4695 3.4695 3.4695 3.4695 3.6833 3.6833 3.6833 3.6833 4.0318 4.0318 4.0318 4.0318 4.5052 4.5052 4.5052 4.5052 4.8902 4.8902 4.8902 4.8902 5.1950 5.1950 5.1950 5.1950 5.2708 5.2708 5.2708 5.2708 5.3682 5.3682 5.3682 5.3682 5.4922 5.4922 5.4922 5.4922 5.6698 5.6698 5.6698 5.6698 5.7745 5.7745 5.7745 5.7745 5.9572 5.9572 5.9572 5.9572 6.1019 6.1019 6.1019 6.1019 6.4097 6.4097 6.4097 6.4097 6.5101 6.5101 6.5101 6.5101 6.8856 6.8856 6.8856 6.8856 7.1606 7.1606 7.1606 7.1606 8.1318 8.1318 8.1318 8.1318 8.8468 8.8468 8.8468 8.8468 9.1898 9.1898 9.1898 9.1898 9.3975 9.3975 9.3975 9.3975 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 k =-0.5000 0.1539 0.1190 ( 12976 PWs) bands (ev): -3.7249 -3.7249 -3.7244 -3.7244 -3.5900 -3.5900 -3.5893 -3.5893 -3.0672 -3.0672 -3.0649 -3.0649 -3.0048 -3.0048 -3.0022 -3.0022 -2.5496 -2.5496 -2.5494 -2.5494 -2.3898 -2.3898 -2.3893 -2.3893 2.2624 2.2624 2.2635 2.2635 2.4985 2.4985 2.5039 2.5039 3.0070 3.0070 3.0707 3.0707 3.1797 3.1797 3.2090 3.2090 3.8506 3.8506 3.9301 3.9301 4.0584 4.0584 4.0585 4.0585 4.6978 4.6978 4.7044 4.7044 4.9230 4.9230 4.9562 4.9562 5.2129 5.2129 5.2237 5.2237 5.2997 5.2997 5.3186 5.3186 5.3851 5.3851 5.4002 5.4002 5.5069 5.5069 5.5295 5.5295 5.6906 5.6906 5.7301 5.7301 5.7892 5.7892 5.7963 5.7963 5.9958 5.9958 6.0337 6.0337 6.1134 6.1134 6.1545 6.1545 6.3505 6.3505 6.3639 6.3639 6.4740 6.4740 6.4793 6.4793 6.9938 6.9938 7.0275 7.0275 7.3604 7.3604 7.4725 7.4725 7.8332 7.8332 7.9004 7.9004 8.2397 8.2397 8.3495 8.3495 8.7681 8.7681 8.7994 8.7994 9.0991 9.0991 9.1905 9.1905 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 7.5941 ev ! total energy = -536.03283684 Ry Harris-Foulkes estimate = -536.03283685 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -282.91114499 Ry hartree contribution = 218.81633585 Ry xc contribution = -200.11788907 Ry ewald contribution = -271.81956135 Ry smearing contrib. (-TS) = -0.00057728 Ry convergence has been achieved in 17 iterations Writing output data file NiBi3.save init_run : 5.51s CPU 6.70s WALL ( 1 calls) electrons : 185.56s CPU 196.38s WALL ( 1 calls) Called by init_run: wfcinit : 4.39s CPU 4.92s WALL ( 1 calls) potinit : 0.08s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 157.22s CPU 165.88s WALL ( 17 calls) sum_band : 25.00s CPU 26.50s WALL ( 17 calls) v_of_rho : 0.16s CPU 0.22s WALL ( 18 calls) v_h : 0.01s CPU 0.02s WALL ( 18 calls) v_xc : 0.15s CPU 0.19s WALL ( 18 calls) newd : 2.99s CPU 3.02s WALL ( 18 calls) mix_rho : 0.17s CPU 0.23s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.26s WALL ( 560 calls) cegterg : 152.28s CPU 160.90s WALL ( 272 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.19s WALL ( 272 calls) addusdens : 1.03s CPU 1.03s WALL ( 17 calls) Called by *egterg: h_psi : 95.45s CPU 102.72s WALL ( 1036 calls) s_psi : 7.97s CPU 7.99s WALL ( 1036 calls) g_psi : 0.12s CPU 0.14s WALL ( 748 calls) cdiaghg : 33.93s CPU 33.78s WALL ( 1020 calls) cegterg:over : 7.16s CPU 7.08s WALL ( 748 calls) cegterg:upda : 2.99s CPU 3.17s WALL ( 748 calls) cegterg:last : 2.03s CPU 2.10s WALL ( 288 calls) Called by h_psi: h_psi:vloc : 80.48s CPU 87.06s WALL ( 1036 calls) h_psi:vnl : 14.90s CPU 15.54s WALL ( 1036 calls) add_vuspsi : 7.65s CPU 8.01s WALL ( 1036 calls) General routines calbec : 10.34s CPU 10.64s WALL ( 1308 calls) fft : 0.41s CPU 0.53s WALL ( 542 calls) ffts : 0.08s CPU 0.07s WALL ( 140 calls) fftw : 99.07s CPU 104.11s WALL ( 394956 calls) interpolate : 0.17s CPU 0.18s WALL ( 140 calls) Parallel routines fft_scatter : 95.18s CPU 82.55s WALL ( 395638 calls) PWSCF : 3m18.71s CPU 3m34.83s WALL This run was terminated on: 3:26: 1 22Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=