Program PWSCF v.5.1.1 starts on 22Jul2015 at 3:31:54 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 Co.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 29 8 2711 1839 278 Max 38 30 9 2726 1866 285 Sum 2423 1885 535 174137 118439 17889 bravais-lattice index = 14 lattice parameter (alat) = 7.6912 a.u. unit-cell volume = 2809.6764 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 7.691185 celldm(2)= 2.173845 celldm(3)= 2.840848 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 2.173845 0.000000 ) a(3) = ( 0.000000 0.000000 2.840848 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.460014 -0.000000 ) b(3) = ( 0.000000 0.000000 0.352008 ) 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 Co read from file: /home/autes/Pseudo/Co.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6e843fd57bb34a371311d5dc8eddf880 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1193 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) Co 9.00 58.93320 Co( 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 ) ( -1.0869226 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4204238 ) 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 ) ( 1.0869226 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4204238 ) 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 ) ( 1.0869226 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4204238 ) 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 ) ( -1.0869226 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4204238 ) 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 0.1173359), wk = 0.0370370 k( 3) = ( 0.0000000 0.1533381 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1533381 0.1173359), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1173359), wk = 0.0740741 k( 7) = ( 0.1666667 0.1533381 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1533381 0.1173359), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1173359), wk = 0.0740741 k( 11) = ( 0.3333333 0.1533381 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1533381 0.1173359), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1173359), wk = 0.0370370 k( 15) = ( -0.5000000 0.1533381 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1533381 0.1173359), 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: 174137 G-vectors FFT dimensions: ( 40, 90, 108) Smooth grid: 118439 G-vectors FFT dimensions: ( 36, 75, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 490, 116) NL pseudopotentials 1.23 Mb ( 245, 328) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2713) G-vector shells 0.01 Mb ( 1330) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.47 Mb ( 490, 464) Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 1.16 Mb ( 328, 2, 116) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 95.98855, renormalised to 96.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 57.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 19.7 secs total energy = -431.39168586 Ry Harris-Foulkes estimate = -439.95442301 Ry estimated scf accuracy < 17.39642817 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 40.7 secs total energy = -428.43244659 Ry Harris-Foulkes estimate = -454.20212604 Ry estimated scf accuracy < 203.80334719 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 63.2 secs total energy = -438.33403607 Ry Harris-Foulkes estimate = -438.42060912 Ry estimated scf accuracy < 1.72906738 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-03, avg # of iterations = 1.1 total cpu time spent up to now is 75.8 secs total energy = -438.34312515 Ry Harris-Foulkes estimate = -438.35499733 Ry estimated scf accuracy < 1.13737285 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 1.0 total cpu time spent up to now is 85.3 secs total energy = -438.13948521 Ry Harris-Foulkes estimate = -438.34714538 Ry estimated scf accuracy < 1.02654018 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 1.1 total cpu time spent up to now is 94.9 secs total energy = -438.21719491 Ry Harris-Foulkes estimate = -438.22308672 Ry estimated scf accuracy < 0.04214585 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-05, avg # of iterations = 5.0 total cpu time spent up to now is 116.6 secs total energy = -438.24260790 Ry Harris-Foulkes estimate = -438.24735407 Ry estimated scf accuracy < 0.24170733 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-05, avg # of iterations = 1.8 total cpu time spent up to now is 126.8 secs total energy = -438.22744824 Ry Harris-Foulkes estimate = -438.24415823 Ry estimated scf accuracy < 0.18747997 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-05, avg # of iterations = 1.2 total cpu time spent up to now is 136.5 secs total energy = -438.22072097 Ry Harris-Foulkes estimate = -438.23074988 Ry estimated scf accuracy < 0.06053705 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.39E-05, avg # of iterations = 1.6 total cpu time spent up to now is 146.4 secs total energy = -438.22515746 Ry Harris-Foulkes estimate = -438.22526545 Ry estimated scf accuracy < 0.00072777 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.58E-07, avg # of iterations = 5.2 total cpu time spent up to now is 168.6 secs total energy = -438.22595689 Ry Harris-Foulkes estimate = -438.22609011 Ry estimated scf accuracy < 0.00193435 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.58E-07, avg # of iterations = 1.1 total cpu time spent up to now is 178.2 secs total energy = -438.22595990 Ry Harris-Foulkes estimate = -438.22599226 Ry estimated scf accuracy < 0.00042719 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.45E-07, avg # of iterations = 1.0 total cpu time spent up to now is 187.7 secs total energy = -438.22597444 Ry Harris-Foulkes estimate = -438.22597754 Ry estimated scf accuracy < 0.00005797 Ry iteration # 14 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.04E-08, avg # of iterations = 1.7 total cpu time spent up to now is 197.7 secs total energy = -438.22597560 Ry Harris-Foulkes estimate = -438.22597782 Ry estimated scf accuracy < 0.00001640 Ry iteration # 15 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 3.3 total cpu time spent up to now is 209.9 secs total energy = -438.22597820 Ry Harris-Foulkes estimate = -438.22597826 Ry estimated scf accuracy < 0.00000448 Ry iteration # 16 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.67E-09, avg # of iterations = 1.0 total cpu time spent up to now is 219.4 secs total energy = -438.22597810 Ry Harris-Foulkes estimate = -438.22597833 Ry estimated scf accuracy < 0.00000299 Ry iteration # 17 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.12E-09, avg # of iterations = 1.0 total cpu time spent up to now is 228.9 secs total energy = -438.22597824 Ry Harris-Foulkes estimate = -438.22597824 Ry estimated scf accuracy < 0.00000015 Ry iteration # 18 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 3.6 total cpu time spent up to now is 245.2 secs total energy = -438.22597827 Ry Harris-Foulkes estimate = -438.22597832 Ry estimated scf accuracy < 0.00000078 Ry iteration # 19 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 1.9 total cpu time spent up to now is 255.6 secs total energy = -438.22597828 Ry Harris-Foulkes estimate = -438.22597829 Ry estimated scf accuracy < 0.00000011 Ry iteration # 20 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 1.3 total cpu time spent up to now is 265.2 secs total energy = -438.22597829 Ry Harris-Foulkes estimate = -438.22597829 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-11, avg # of iterations = 3.2 total cpu time spent up to now is 279.3 secs total energy = -438.22597829 Ry Harris-Foulkes estimate = -438.22597829 Ry estimated scf accuracy < 0.00000001 Ry iteration # 22 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-11, avg # of iterations = 1.0 total cpu time spent up to now is 288.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14747 PWs) bands (ev): -5.6601 -5.6601 -4.9422 -4.9422 -4.4332 -4.4332 -4.1213 -4.1213 -3.5693 -3.5693 -3.5597 -3.5597 -3.4191 -3.4191 -2.9078 -2.9078 -2.7639 -2.7639 -2.1326 -2.1326 -1.7731 -1.7731 -1.6210 -1.6210 1.9456 1.9456 3.1371 3.1371 3.2171 3.2171 3.4554 3.4554 3.7986 3.7986 3.8821 3.8821 4.2194 4.2194 4.4971 4.4971 4.7875 4.7875 4.7899 4.7899 5.0129 5.0129 5.2234 5.2234 5.4945 5.4945 5.5194 5.5194 5.5369 5.5369 5.5905 5.5905 5.6524 5.6524 5.8180 5.8180 5.9841 5.9841 6.0355 6.0355 6.1674 6.1674 6.2436 6.2436 6.3314 6.3314 6.3839 6.3839 6.4613 6.4613 6.5868 6.5868 6.6271 6.6271 6.7029 6.7029 6.7515 6.7515 6.8677 6.8677 7.0752 7.0752 7.3534 7.3534 7.3817 7.3817 7.7269 7.7269 7.8124 7.8124 8.0396 8.0396 8.3171 8.3171 8.4859 8.4859 8.6040 8.6040 8.6216 8.6216 9.0199 9.0199 9.0378 9.0378 9.1310 9.1310 9.4054 9.4054 9.4381 9.4381 9.5290 9.5290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1173 ( 14819 PWs) bands (ev): -5.5532 -5.5532 -5.2505 -5.2505 -4.0472 -4.0472 -4.0269 -4.0269 -3.7832 -3.7832 -3.6061 -3.6061 -3.4117 -3.4117 -3.0684 -3.0684 -2.5154 -2.5154 -2.2339 -2.2339 -1.7651 -1.7651 -1.6874 -1.6874 2.1407 2.1407 2.6256 2.6256 3.4413 3.4413 3.6330 3.6330 3.7896 3.7896 4.1015 4.1015 4.3594 4.3594 4.5928 4.5928 4.6986 4.6986 4.8184 4.8184 5.0025 5.0025 5.1467 5.1467 5.2307 5.2307 5.4583 5.4583 5.5787 5.5787 5.5890 5.5890 5.7135 5.7135 5.8248 5.8248 5.8878 5.8878 6.0065 6.0065 6.1841 6.1841 6.2004 6.2004 6.2149 6.2149 6.2793 6.2793 6.4369 6.4369 6.6141 6.6141 6.6180 6.6180 6.6414 6.6414 6.7288 6.7288 6.8087 6.8087 7.1808 7.1808 7.3411 7.3411 7.4747 7.4747 7.7506 7.7506 7.9094 7.9094 8.1714 8.1714 8.3051 8.3051 8.3465 8.3465 8.5315 8.5315 8.6869 8.6869 8.7503 8.7503 8.9846 8.9846 9.2820 9.2820 9.4348 9.4348 9.4483 9.4483 9.5739 9.5739 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 0.9936 0.9936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1533-0.0000 ( 14836 PWs) bands (ev): -5.4757 -5.4757 -5.0263 -5.0263 -4.4947 -4.4947 -4.2839 -4.2839 -4.0652 -4.0652 -3.8245 -3.8245 -2.7525 -2.7525 -2.4662 -2.4662 -2.4190 -2.4190 -2.0596 -2.0596 -2.0216 -2.0216 -1.8603 -1.8603 2.1812 2.1812 2.6376 2.6376 2.9800 2.9800 3.2490 3.2490 3.4595 3.4595 4.1287 4.1287 4.3228 4.3228 4.5899 4.5899 4.6427 4.6427 4.9251 4.9251 5.0277 5.0277 5.1116 5.1116 5.2599 5.2599 5.5710 5.5710 5.5918 5.5918 5.7192 5.7192 5.7598 5.7598 5.9698 5.9698 6.0217 6.0217 6.0754 6.0754 6.1318 6.1318 6.1876 6.1876 6.3360 6.3360 6.4669 6.4669 6.4988 6.4988 6.6289 6.6289 6.6472 6.6472 6.6858 6.6858 6.7414 6.7414 6.8646 6.8646 7.1279 7.1279 7.2829 7.2829 7.6053 7.6053 7.6111 7.6111 7.7913 7.7913 7.9512 7.9512 8.2596 8.2596 8.4676 8.4676 8.6249 8.6249 8.6965 8.6965 8.9302 8.9302 9.1438 9.1438 9.2528 9.2528 9.4549 9.4549 9.5860 9.5860 9.7215 9.7215 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 0.0104 0.0104 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1533 0.1173 ( 14832 PWs) bands (ev): -5.3779 -5.3779 -5.1363 -5.1363 -4.6432 -4.6432 -4.4164 -4.4164 -3.8138 -3.8138 -3.5519 -3.5519 -2.7453 -2.7453 -2.5958 -2.5958 -2.4829 -2.4829 -2.3149 -2.3149 -1.8976 -1.8976 -1.8468 -1.8468 2.3907 2.3907 2.7936 2.7936 3.0832 3.0832 3.2516 3.2516 3.5202 3.5202 3.7624 3.7624 4.1778 4.1778 4.3248 4.3248 4.7759 4.7759 4.8824 4.8824 5.0454 5.0454 5.1024 5.1024 5.4223 5.4223 5.5668 5.5668 5.5850 5.5850 5.6967 5.6967 5.8412 5.8412 5.8935 5.8935 6.0057 6.0057 6.0646 6.0646 6.1601 6.1601 6.2019 6.2019 6.2641 6.2641 6.3500 6.3500 6.5359 6.5359 6.6131 6.6131 6.6384 6.6384 6.6472 6.6472 6.8176 6.8176 6.8707 6.8707 7.2353 7.2353 7.3841 7.3841 7.5414 7.5414 7.6785 7.6785 7.8477 7.8477 8.0025 8.0025 8.1652 8.1652 8.4353 8.4353 8.5411 8.5411 8.7232 8.7232 9.0357 9.0357 9.1214 9.1214 9.2722 9.2722 9.3919 9.3919 9.6155 9.6155 9.7076 9.7076 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 0.5353 0.5353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14781 PWs) bands (ev): -5.4317 -5.4317 -4.7279 -4.7279 -4.2396 -4.2396 -3.9528 -3.9528 -3.4193 -3.4193 -3.4053 -3.4053 -3.2792 -3.2792 -2.8004 -2.8004 -2.6782 -2.6782 -2.1610 -2.1610 -1.8341 -1.8341 -1.8191 -1.8191 2.1748 2.1748 3.1397 3.1397 3.2816 3.2816 3.3607 3.3607 3.6624 3.6624 3.6896 3.6896 3.8378 3.8378 3.9901 3.9901 4.4436 4.4436 4.4887 4.4887 4.7905 4.7905 4.9761 4.9761 5.0936 5.0936 5.2091 5.2091 5.3441 5.3441 5.5484 5.5484 5.6243 5.6243 5.6781 5.6781 5.8996 5.8996 5.9117 5.9117 5.9922 5.9922 6.0335 6.0335 6.1674 6.1674 6.2483 6.2483 6.3739 6.3739 6.5800 6.5800 6.6134 6.6134 6.6623 6.6623 6.7536 6.7536 6.8793 6.8793 7.0244 7.0244 7.0694 7.0694 7.2049 7.2049 7.3244 7.3244 7.5320 7.5320 7.6350 7.6350 7.8251 7.8251 7.9034 7.9034 8.1488 8.1488 8.3337 8.3337 8.4015 8.4015 8.7492 8.7492 8.9211 8.9211 9.2839 9.2839 9.4386 9.4386 9.5770 9.5770 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 0.6962 0.6962 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1173 ( 14800 PWs) bands (ev): -5.3267 -5.3267 -5.0299 -5.0299 -3.8721 -3.8721 -3.8581 -3.8581 -3.6258 -3.6258 -3.4535 -3.4535 -3.2668 -3.2668 -2.9464 -2.9464 -2.4420 -2.4420 -2.2076 -2.2076 -1.8801 -1.8801 -1.8755 -1.8755 2.3411 2.3411 2.7458 2.7458 3.3455 3.3455 3.5128 3.5128 3.6643 3.6643 3.7873 3.7873 3.9143 3.9143 4.0488 4.0488 4.4057 4.4057 4.4695 4.4695 4.8827 4.8827 5.0343 5.0343 5.0739 5.0739 5.1502 5.1502 5.3091 5.3091 5.4948 5.4948 5.5993 5.5993 5.6807 5.6807 5.7807 5.7807 5.8636 5.8636 5.9866 5.9866 6.1206 6.1206 6.2148 6.2148 6.2939 6.2939 6.3668 6.3668 6.5080 6.5080 6.5475 6.5475 6.6167 6.6167 6.7672 6.7672 6.8516 6.8516 7.1160 7.1160 7.1375 7.1375 7.2321 7.2321 7.3967 7.3967 7.5357 7.5357 7.6343 7.6343 7.7731 7.7731 8.0181 8.0181 8.0553 8.0553 8.3522 8.3522 8.4157 8.4157 8.5800 8.5800 8.7112 8.7112 8.8880 8.8880 9.1842 9.1842 9.5018 9.5018 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 0.6351 0.6351 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1533-0.0000 ( 14819 PWs) bands (ev): -5.2510 -5.2510 -4.8106 -4.8106 -4.3013 -4.3013 -4.0939 -4.0939 -3.8876 -3.8876 -3.6580 -3.6580 -2.6973 -2.6973 -2.4202 -2.4202 -2.3602 -2.3602 -2.1060 -2.1060 -2.0822 -2.0822 -1.9240 -1.9240 2.4107 2.4107 2.8172 2.8172 3.0569 3.0569 3.2703 3.2703 3.4011 3.4011 3.6139 3.6139 3.9732 3.9732 4.0003 4.0003 4.3044 4.3044 4.5411 4.5411 4.6918 4.6918 4.8693 4.8693 5.1781 5.1781 5.2947 5.2947 5.4522 5.4522 5.5418 5.5418 5.6501 5.6501 5.7139 5.7139 5.8033 5.8033 5.9325 5.9325 5.9689 5.9689 6.1505 6.1505 6.2387 6.2387 6.3167 6.3167 6.3930 6.3930 6.4955 6.4955 6.6213 6.6213 6.7268 6.7268 6.7449 6.7449 6.9023 6.9023 7.0499 7.0499 7.1310 7.1310 7.2172 7.2172 7.2710 7.2710 7.4702 7.4702 7.6750 7.6750 7.9062 7.9062 8.0315 8.0315 8.1181 8.1181 8.2991 8.2991 8.5514 8.5514 8.7917 8.7917 8.9034 8.9034 9.2369 9.2369 9.5022 9.5022 9.7383 9.7383 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 0.9954 0.9954 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 k = 0.1667 0.1533 0.1173 ( 14813 PWs) bands (ev): -5.1548 -5.1548 -4.9173 -4.9173 -4.4461 -4.4461 -4.2248 -4.2248 -3.6469 -3.6469 -3.3972 -3.3972 -2.6802 -2.6802 -2.5187 -2.5187 -2.4428 -2.4428 -2.3032 -2.3032 -1.9888 -1.9888 -1.9277 -1.9277 2.5774 2.5774 2.8584 2.8584 3.1424 3.1424 3.2552 3.2552 3.3902 3.3902 3.5099 3.5099 3.8641 3.8641 3.9887 3.9887 4.4507 4.4507 4.5913 4.5913 4.6814 4.6814 4.9073 4.9073 5.2042 5.2042 5.2818 5.2818 5.4133 5.4133 5.5168 5.5168 5.5604 5.5604 5.6053 5.6053 5.7856 5.7856 5.8941 5.8941 5.9799 5.9799 6.1184 6.1184 6.2826 6.2826 6.3131 6.3131 6.3758 6.3758 6.4914 6.4914 6.5905 6.5905 6.7217 6.7217 6.8024 6.8024 6.8773 6.8773 7.0311 7.0311 7.1013 7.1013 7.2487 7.2487 7.2929 7.2929 7.4404 7.4404 7.5496 7.5496 7.7717 7.7717 7.9013 7.9013 8.2376 8.2376 8.4045 8.4045 8.6265 8.6265 8.7940 8.7940 9.1379 9.1379 9.3671 9.3671 9.4950 9.4950 9.7201 9.7201 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 0.9995 0.9995 0.3858 0.3858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14788 PWs) bands (ev): -4.7752 -4.7752 -4.1376 -4.1376 -3.7036 -3.7036 -3.5465 -3.5465 -3.1183 -3.1183 -3.0739 -3.0739 -2.9399 -2.9399 -2.6421 -2.6421 -2.5383 -2.5383 -2.4284 -2.4284 -2.3930 -2.3930 -2.0532 -2.0532 2.3984 2.3984 2.4960 2.4960 2.7184 2.7184 2.8564 2.8564 3.0784 3.0784 3.1749 3.1749 3.5189 3.5189 3.7653 3.7653 3.9545 3.9545 4.0446 4.0446 4.3487 4.3487 4.6528 4.6528 4.7003 4.7003 5.1480 5.1480 5.2098 5.2098 5.3246 5.3246 5.5907 5.5907 5.6309 5.6309 5.6782 5.6782 5.7581 5.7581 5.8140 5.8140 5.9149 5.9149 6.0132 6.0132 6.0252 6.0252 6.0910 6.0910 6.1790 6.1790 6.4124 6.4124 6.4583 6.4583 6.6334 6.6334 6.7067 6.7067 6.7860 6.7860 6.9327 6.9327 7.0303 7.0303 7.0796 7.0796 7.1024 7.1024 7.3487 7.3487 7.4493 7.4493 7.7186 7.7186 7.7237 7.7237 7.9786 7.9786 8.1780 8.1780 8.6455 8.6455 8.8501 8.8501 9.0037 9.0037 9.1775 9.1775 9.3153 9.3153 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1173 ( 14770 PWs) bands (ev): -4.6782 -4.6782 -4.4070 -4.4070 -3.4743 -3.4743 -3.3971 -3.3971 -3.2845 -3.2845 -3.0782 -3.0782 -2.9427 -2.9427 -2.7019 -2.7019 -2.4855 -2.4855 -2.4522 -2.4522 -2.3230 -2.3230 -2.1307 -2.1307 2.5207 2.5207 2.5524 2.5524 2.6555 2.6555 2.8487 2.8487 2.9706 2.9706 3.1630 3.1630 3.3518 3.3518 3.4109 3.4109 3.9180 3.9180 4.2299 4.2299 4.7036 4.7036 4.8465 4.8465 4.9506 4.9506 5.1688 5.1688 5.2524 5.2524 5.2812 5.2812 5.4708 5.4708 5.5787 5.5787 5.6574 5.6574 5.7589 5.7589 5.8716 5.8716 5.9332 5.9332 6.0483 6.0483 6.0750 6.0750 6.1590 6.1590 6.2293 6.2293 6.3467 6.3467 6.4031 6.4031 6.5017 6.5017 6.6216 6.6216 6.8207 6.8207 6.9186 6.9186 7.0610 7.0610 7.0854 7.0854 7.1665 7.1665 7.2429 7.2429 7.3697 7.3697 7.4444 7.4444 8.0155 8.0155 8.1309 8.1309 8.2635 8.2635 8.4072 8.4072 8.5549 8.5549 8.6826 8.6826 9.0527 9.0527 9.2487 9.2487 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 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 0.1533-0.0000 ( 14795 PWs) bands (ev): -4.6104 -4.6104 -4.2146 -4.2146 -3.7874 -3.7874 -3.5737 -3.5737 -3.4546 -3.4546 -3.2231 -3.2231 -2.7268 -2.7268 -2.5834 -2.5834 -2.4182 -2.4182 -2.3168 -2.3168 -2.2620 -2.2620 -2.1435 -2.1435 2.3688 2.3688 2.8403 2.8403 2.8692 2.8692 2.9761 2.9761 3.0866 3.0866 3.2825 3.2825 3.3624 3.3624 3.7153 3.7153 3.9349 3.9349 4.0615 4.0615 4.3311 4.3311 4.4539 4.4539 4.6806 4.6806 4.8515 4.8515 4.9900 4.9900 5.2307 5.2307 5.3766 5.3766 5.5539 5.5539 5.6556 5.6556 5.7154 5.7154 5.8453 5.8453 5.9291 5.9291 5.9896 5.9896 6.0720 6.0720 6.1640 6.1640 6.2289 6.2289 6.2981 6.2981 6.3725 6.3725 6.5650 6.5650 6.6030 6.6030 6.8312 6.8312 6.9387 6.9387 6.9834 6.9834 7.0862 7.0862 7.1262 7.1262 7.2992 7.2992 7.4191 7.4191 7.4571 7.4571 7.8571 7.8571 8.0343 8.0343 8.3854 8.3854 8.6518 8.6518 8.8395 8.8395 8.9865 8.9865 9.0373 9.0373 9.4161 9.4161 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 0.9999 0.9999 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 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 0.1533 0.1173 ( 14791 PWs) bands (ev): -4.5217 -4.5217 -4.3051 -4.3051 -3.9112 -3.9112 -3.7184 -3.7184 -3.2260 -3.2260 -3.0298 -3.0298 -2.6714 -2.6714 -2.5741 -2.5741 -2.5095 -2.5095 -2.4427 -2.4427 -2.2314 -2.2314 -2.1810 -2.1810 2.4492 2.4492 2.6467 2.6467 2.8389 2.8389 2.9239 2.9239 3.1076 3.1076 3.2226 3.2226 3.4448 3.4448 3.6137 3.6137 3.9210 3.9210 4.0807 4.0807 4.4734 4.4734 4.6551 4.6551 4.8635 4.8635 4.9690 4.9690 5.1544 5.1544 5.2574 5.2574 5.3569 5.3569 5.4811 5.4811 5.6025 5.6025 5.6927 5.6927 5.8441 5.8441 5.9038 5.9038 6.0083 6.0083 6.0549 6.0549 6.1355 6.1355 6.2138 6.2138 6.2485 6.2485 6.3494 6.3494 6.4549 6.4549 6.5339 6.5339 6.8532 6.8532 6.9297 6.9297 6.9891 6.9891 7.0580 7.0580 7.1156 7.1156 7.1751 7.1751 7.3340 7.3340 7.4004 7.4004 7.8815 7.8815 8.0272 8.0272 8.3204 8.3204 8.5981 8.5981 8.8231 8.8231 8.9416 8.9416 9.1130 9.1130 9.3354 9.3354 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 k =-0.5000 0.0000 0.0000 ( 14820 PWs) bands (ev): -3.8153 -3.8153 -3.8153 -3.8153 -3.4534 -3.4534 -3.4534 -3.4534 -2.9830 -2.9830 -2.9830 -2.9830 -2.8329 -2.8329 -2.8329 -2.8329 -2.5919 -2.5919 -2.5919 -2.5919 -2.3671 -2.3671 -2.3671 -2.3671 1.8924 1.8924 1.8924 1.8924 2.5926 2.5926 2.5926 2.5926 3.1546 3.1546 3.1546 3.1546 3.5485 3.5485 3.5485 3.5485 3.6282 3.6282 3.6282 3.6282 4.3289 4.3289 4.3289 4.3289 4.8073 4.8073 4.8073 4.8073 5.3956 5.3956 5.3956 5.3956 5.6183 5.6183 5.6183 5.6183 5.7469 5.7469 5.7469 5.7469 5.8322 5.8322 5.8322 5.8322 5.8723 5.8723 5.8723 5.8723 6.0194 6.0194 6.0194 6.0194 6.2885 6.2885 6.2885 6.2885 6.5766 6.5766 6.5766 6.5766 6.7890 6.7890 6.7890 6.7890 6.9427 6.9427 6.9427 6.9427 7.0465 7.0465 7.0465 7.0465 7.6332 7.6332 7.6332 7.6332 8.0587 8.0587 8.0587 8.0587 8.3953 8.3953 8.3953 8.3953 8.5953 8.5953 8.5953 8.5953 8.7325 8.7325 8.7325 8.7325 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 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 0.1173 ( 14798 PWs) bands (ev): -3.7633 -3.7633 -3.7625 -3.7625 -3.5450 -3.5450 -3.5435 -3.5435 -2.9457 -2.9457 -2.9408 -2.9408 -2.8397 -2.8397 -2.8346 -2.8346 -2.6367 -2.6367 -2.6363 -2.6363 -2.3064 -2.3064 -2.3057 -2.3057 2.0006 2.0006 2.0074 2.0074 2.3460 2.3460 2.3695 2.3695 2.9332 2.9332 2.9601 2.9601 3.4266 3.4266 3.5457 3.5457 3.9213 3.9213 4.1705 4.1705 4.4206 4.4206 4.4431 4.4431 4.8280 4.8280 4.9140 4.9140 5.1932 5.1932 5.2627 5.2627 5.5973 5.5973 5.6591 5.6591 5.7345 5.7345 5.7371 5.7371 5.7994 5.7994 5.8576 5.8576 5.9032 5.9032 5.9225 5.9225 6.1118 6.1118 6.1223 6.1223 6.3357 6.3357 6.3573 6.3573 6.5303 6.5303 6.5751 6.5751 6.7302 6.7302 6.7658 6.7658 6.8447 6.8447 6.8579 6.8579 7.0198 7.0198 7.1090 7.1090 7.5103 7.5103 7.6384 7.6384 7.9473 7.9473 8.1433 8.1433 8.3567 8.3567 8.3922 8.3922 8.4738 8.4738 8.5418 8.5418 8.7545 8.7545 8.7784 8.7784 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 0.9187 0.9187 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 k =-0.5000 0.1533 0.0000 ( 14800 PWs) bands (ev): -3.7086 -3.7086 -3.7086 -3.7086 -3.5106 -3.5106 -3.5106 -3.5106 -2.9652 -2.9652 -2.9652 -2.9652 -2.9262 -2.9262 -2.9262 -2.9262 -2.5533 -2.5533 -2.5533 -2.5533 -2.4593 -2.4593 -2.4593 -2.4593 2.2893 2.2893 2.2893 2.2893 2.7155 2.7155 2.7155 2.7155 3.2528 3.2528 3.2528 3.2528 3.5411 3.5411 3.5411 3.5411 3.7388 3.7388 3.7388 3.7388 4.0949 4.0949 4.0949 4.0949 4.6556 4.6556 4.6556 4.6556 5.0759 5.0759 5.0759 5.0759 5.4586 5.4586 5.4586 5.4586 5.6102 5.6102 5.6102 5.6102 5.8048 5.8048 5.8048 5.8048 5.9489 5.9489 5.9489 5.9489 6.0593 6.0593 6.0593 6.0593 6.1527 6.1527 6.1527 6.1527 6.4370 6.4370 6.4370 6.4370 6.6209 6.6209 6.6209 6.6209 6.9760 6.9760 6.9760 6.9760 7.0374 7.0374 7.0374 7.0374 7.4303 7.4303 7.4303 7.4303 7.5684 7.5684 7.5684 7.5684 8.4749 8.4749 8.4749 8.4749 8.9907 8.9907 8.9907 8.9907 9.3821 9.3821 9.3821 9.3821 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 0.9998 0.9998 0.9998 0.9998 0.1365 0.1365 0.1365 0.1365 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 0.1533 0.1173 ( 14796 PWs) bands (ev): -3.6677 -3.6677 -3.6671 -3.6671 -3.5388 -3.5388 -3.5380 -3.5380 -3.0185 -3.0185 -3.0162 -3.0162 -2.9624 -2.9624 -2.9598 -2.9598 -2.5369 -2.5369 -2.5367 -2.5367 -2.3870 -2.3870 -2.3864 -2.3864 2.3795 2.3795 2.3798 2.3798 2.5922 2.5922 2.5923 2.5923 3.0926 3.0926 3.1509 3.1509 3.2645 3.2645 3.3012 3.3012 3.9217 3.9217 3.9901 3.9901 4.0999 4.0999 4.1179 4.1179 4.8639 4.8639 4.8933 4.8933 5.2196 5.2196 5.2274 5.2274 5.4444 5.4444 5.5016 5.5016 5.6187 5.6187 5.6218 5.6218 5.8031 5.8031 5.8244 5.8244 5.9388 5.9388 5.9598 5.9598 6.0732 6.0732 6.1164 6.1164 6.1532 6.1532 6.1941 6.1941 6.4587 6.4587 6.4783 6.4783 6.6065 6.6065 6.6429 6.6429 6.8578 6.8578 6.8733 6.8733 7.0122 7.0122 7.0147 7.0147 7.4953 7.4953 7.5144 7.5144 7.7304 7.7304 7.7995 7.7995 8.1689 8.1689 8.1985 8.1985 8.4726 8.4726 8.5593 8.5593 9.1061 9.1061 9.1336 9.1336 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 0.9715 0.9715 0.8932 0.8932 0.0000 0.0000 0.0000 0.0000 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 7.5433 ev ! total energy = -438.22597829 Ry Harris-Foulkes estimate = -438.22597829 Ry estimated scf accuracy < 4.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -188.76137574 Ry hartree contribution = 163.21538439 Ry xc contribution = -163.72485025 Ry ewald contribution = -248.95452120 Ry smearing contrib. (-TS) = -0.00061549 Ry convergence has been achieved in 22 iterations Writing output data file CoBi3.save init_run : 5.47s CPU 6.43s WALL ( 1 calls) electrons : 267.96s CPU 281.08s WALL ( 1 calls) Called by init_run: wfcinit : 4.92s CPU 5.39s WALL ( 1 calls) potinit : 0.08s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 229.96s CPU 241.02s WALL ( 22 calls) sum_band : 33.16s CPU 35.14s WALL ( 22 calls) v_of_rho : 0.21s CPU 0.23s WALL ( 23 calls) v_h : 0.01s CPU 0.02s WALL ( 23 calls) v_xc : 0.20s CPU 0.20s WALL ( 23 calls) newd : 3.96s CPU 3.96s WALL ( 23 calls) mix_rho : 0.20s CPU 0.22s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.36s WALL ( 720 calls) cegterg : 223.07s CPU 234.03s WALL ( 352 calls) Called by sum_band: sum_band:bec : 1.33s CPU 1.48s WALL ( 352 calls) addusdens : 1.33s CPU 1.34s WALL ( 22 calls) Called by *egterg: h_psi : 149.20s CPU 158.29s WALL ( 1169 calls) s_psi : 10.78s CPU 10.80s WALL ( 1169 calls) g_psi : 0.21s CPU 0.20s WALL ( 801 calls) cdiaghg : 42.02s CPU 41.84s WALL ( 1153 calls) cegterg:over : 10.06s CPU 9.91s WALL ( 801 calls) cegterg:upda : 4.29s CPU 4.54s WALL ( 801 calls) cegterg:last : 2.58s CPU 2.67s WALL ( 359 calls) Called by h_psi: h_psi:vloc : 128.91s CPU 137.16s WALL ( 1169 calls) h_psi:vnl : 20.18s CPU 20.95s WALL ( 1169 calls) add_vuspsi : 10.13s CPU 10.69s WALL ( 1169 calls) General routines calbec : 13.90s CPU 14.15s WALL ( 1521 calls) fft : 0.57s CPU 0.64s WALL ( 697 calls) ffts : 0.15s CPU 0.14s WALL ( 180 calls) fftw : 154.19s CPU 160.01s WALL ( 491620 calls) interpolate : 0.28s CPU 0.28s WALL ( 180 calls) Parallel routines fft_scatter : 150.41s CPU 124.24s WALL ( 492497 calls) PWSCF : 4m41.84s CPU 4m59.67s WALL This run was terminated on: 3:36:54 22Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=