Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:11:22 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 100 61 16 5688 2707 387 Max 101 62 17 5693 2731 394 Sum 7209 4417 1207 409687 195929 28113 bravais-lattice index = 14 lattice parameter (alat) = 17.0377 a.u. unit-cell volume = 4103.2207 (a.u.)^3 number of atoms/cell = 19 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 17.037676 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.294679 celldm(5)= -0.294679 celldm(6)= -0.294679 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.294679 0.955596 0.000000 ) a(3) = ( -0.294679 -0.399242 0.868199 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.308372 0.481219 ) b(2) = ( 0.000000 1.046467 0.481219 ) b(3) = ( 0.000000 0.000000 1.151809 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) I 7.00 126.90450 I( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3839365), wk = 0.0740741 k( 3) = ( 0.0000000 0.3488223 0.1604064), wk = 0.0740741 k( 4) = ( 0.0000000 0.3488223 0.5443428), wk = 0.0740741 k( 5) = ( 0.0000000 0.3488223 -0.2235301), wk = 0.0740741 k( 6) = ( 0.3333333 0.1027906 0.1604064), wk = 0.0740741 k( 7) = ( 0.3333333 0.1027906 0.5443428), wk = 0.0740741 k( 8) = ( 0.3333333 0.1027906 -0.2235301), wk = 0.0740741 k( 9) = ( 0.3333333 0.4516129 0.3208127), wk = 0.0740741 k( 10) = ( 0.3333333 0.4516129 0.7047492), wk = 0.0740741 k( 11) = ( 0.3333333 0.4516129 -0.0631238), wk = 0.0740741 k( 12) = ( 0.3333333 -0.2460317 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.2460317 0.3839365), wk = 0.0740741 k( 14) = ( 0.3333333 -0.2460317 -0.3839365), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 409687 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 195929 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.42 Mb ( 694, 134) NL pseudopotentials 2.74 Mb ( 347, 518) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.04 Mb ( 5693) G-vector shells 0.04 Mb ( 4993) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.68 Mb ( 694, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 2.12 Mb ( 518, 2, 134) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 111.98602, renormalised to 112.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 11.0 secs per-process dynamical memory: 89.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 26.0 secs total energy = -471.40187007 Ry Harris-Foulkes estimate = -473.58828445 Ry estimated scf accuracy < 2.61364884 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-03, avg # of iterations = 4.3 total cpu time spent up to now is 50.4 secs total energy = -470.35030507 Ry Harris-Foulkes estimate = -475.81911558 Ry estimated scf accuracy < 16.05466164 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-03, avg # of iterations = 4.0 total cpu time spent up to now is 73.3 secs total energy = -473.05015592 Ry Harris-Foulkes estimate = -473.11788231 Ry estimated scf accuracy < 0.23896495 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 2.3 total cpu time spent up to now is 89.4 secs total energy = -473.07017805 Ry Harris-Foulkes estimate = -473.08351270 Ry estimated scf accuracy < 0.03861525 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-05, avg # of iterations = 6.9 total cpu time spent up to now is 108.4 secs total energy = -473.07499699 Ry Harris-Foulkes estimate = -473.07626299 Ry estimated scf accuracy < 0.00356714 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 3.18E-06, avg # of iterations = 11.1 total cpu time spent up to now is 138.2 secs total energy = -473.07676195 Ry Harris-Foulkes estimate = -473.07729409 Ry estimated scf accuracy < 0.00164311 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 13.0 total cpu time spent up to now is 162.9 secs total energy = -473.07685115 Ry Harris-Foulkes estimate = -473.07719135 Ry estimated scf accuracy < 0.00141492 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 5.0 total cpu time spent up to now is 178.4 secs total energy = -473.07697379 Ry Harris-Foulkes estimate = -473.07699780 Ry estimated scf accuracy < 0.00007268 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-08, avg # of iterations = 7.4 total cpu time spent up to now is 203.9 secs total energy = -473.07700511 Ry Harris-Foulkes estimate = -473.07701160 Ry estimated scf accuracy < 0.00002891 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-08, avg # of iterations = 4.4 total cpu time spent up to now is 219.4 secs total energy = -473.07700575 Ry Harris-Foulkes estimate = -473.07700968 Ry estimated scf accuracy < 0.00001874 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 2.2 total cpu time spent up to now is 233.2 secs total energy = -473.07700616 Ry Harris-Foulkes estimate = -473.07700708 Ry estimated scf accuracy < 0.00000472 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-09, avg # of iterations = 5.6 total cpu time spent up to now is 249.9 secs total energy = -473.07700695 Ry Harris-Foulkes estimate = -473.07700706 Ry estimated scf accuracy < 0.00000051 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-10, avg # of iterations = 4.0 total cpu time spent up to now is 270.8 secs total energy = -473.07700711 Ry Harris-Foulkes estimate = -473.07700713 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-11, avg # of iterations = 5.8 total cpu time spent up to now is 292.1 secs total energy = -473.07700712 Ry Harris-Foulkes estimate = -473.07700713 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-11, avg # of iterations = 2.5 total cpu time spent up to now is 306.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24501 PWs) bands (ev): -7.9699 -7.9699 -7.3379 -7.3379 -7.3358 -7.3358 -7.2961 -7.2961 -7.2935 -7.2935 -7.2744 -7.2744 -7.0820 -7.0820 -7.0314 -7.0314 -6.9822 -6.9822 -6.9788 -6.9788 -6.9656 -6.9656 -6.9629 -6.9629 -4.3751 -4.3751 0.5395 0.5395 0.5670 0.5670 0.6261 0.6261 0.8161 0.8161 0.8330 0.8330 1.0071 1.0071 1.2297 1.2297 1.2382 1.2382 1.5317 1.5317 1.5868 1.5868 1.6233 1.6233 1.6243 1.6243 2.0340 2.0340 2.1800 2.1800 2.2079 2.2079 2.3285 2.3285 2.3707 2.3707 2.4332 2.4332 2.5559 2.5559 2.6271 2.6271 2.6749 2.6749 2.7079 2.7079 2.7089 2.7089 2.7513 2.7513 2.8559 2.8559 3.0208 3.0208 3.1510 3.1510 3.1825 3.1825 3.2519 3.2519 3.3860 3.3860 3.4336 3.4336 3.6452 3.6452 3.6882 3.6882 3.8173 3.8173 3.9091 3.9091 4.1116 4.1116 4.2256 4.2256 4.7519 4.7519 4.8486 4.8486 5.0804 5.0804 5.1397 5.1397 5.1619 5.1619 6.3853 6.3853 6.7774 6.7774 6.7887 6.7887 7.0460 7.0460 7.3363 7.3363 7.3517 7.3517 7.3572 7.3572 7.3872 7.3872 7.4137 7.4137 7.5666 7.5666 7.5805 7.5805 7.6534 7.6534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3839 ( 24459 PWs) bands (ev): -7.8530 -7.8530 -7.5528 -7.5528 -7.3862 -7.3862 -7.3180 -7.3180 -7.2479 -7.2479 -7.2089 -7.2089 -7.1420 -7.1420 -7.0209 -7.0209 -6.9932 -6.9932 -6.9722 -6.9722 -6.9367 -6.9367 -6.8842 -6.8842 -4.3782 -4.3782 0.3573 0.3573 0.6026 0.6026 0.7461 0.7461 0.8515 0.8515 0.9678 0.9678 1.0765 1.0765 1.2196 1.2196 1.2871 1.2871 1.4196 1.4196 1.4913 1.4913 1.7268 1.7268 1.8057 1.8057 1.9194 1.9194 2.1230 2.1230 2.1721 2.1721 2.2472 2.2472 2.3281 2.3281 2.4252 2.4252 2.5291 2.5291 2.6047 2.6047 2.6487 2.6487 2.6770 2.6770 2.7380 2.7380 2.8345 2.8345 2.9316 2.9316 3.0772 3.0772 3.1493 3.1493 3.2033 3.2033 3.2853 3.2853 3.3927 3.3927 3.5051 3.5051 3.6242 3.6242 3.7767 3.7767 3.8393 3.8393 3.9963 3.9963 4.0785 4.0785 4.2386 4.2386 4.3114 4.3114 4.6122 4.6122 5.0039 5.0039 5.1406 5.1406 5.2156 5.2156 6.1949 6.1949 6.6801 6.6801 6.8886 6.8886 6.9878 6.9878 7.2574 7.2574 7.3447 7.3447 7.3852 7.3852 7.5073 7.5073 7.5471 7.5471 7.6342 7.6342 7.6664 7.6664 7.6865 7.6866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.3488 0.1604 ( 24459 PWs) bands (ev): -7.8530 -7.8530 -7.5528 -7.5528 -7.3862 -7.3862 -7.3179 -7.3179 -7.2479 -7.2479 -7.2089 -7.2089 -7.1420 -7.1420 -7.0209 -7.0209 -6.9932 -6.9932 -6.9722 -6.9722 -6.9366 -6.9366 -6.8842 -6.8842 -4.3782 -4.3782 0.3573 0.3573 0.6026 0.6026 0.7461 0.7461 0.8515 0.8515 0.9678 0.9678 1.0764 1.0764 1.2196 1.2196 1.2871 1.2871 1.4196 1.4196 1.4913 1.4913 1.7268 1.7268 1.8057 1.8057 1.9194 1.9194 2.1230 2.1230 2.1721 2.1721 2.2472 2.2472 2.3281 2.3281 2.4252 2.4252 2.5291 2.5291 2.6047 2.6047 2.6487 2.6487 2.6770 2.6770 2.7380 2.7380 2.8345 2.8345 2.9316 2.9316 3.0772 3.0772 3.1493 3.1493 3.2033 3.2033 3.2853 3.2853 3.3927 3.3927 3.5051 3.5051 3.6242 3.6242 3.7767 3.7767 3.8393 3.8393 3.9963 3.9963 4.0785 4.0785 4.2386 4.2386 4.3114 4.3114 4.6122 4.6122 5.0039 5.0039 5.1406 5.1406 5.2155 5.2155 6.1949 6.1949 6.6801 6.6801 6.8886 6.8886 6.9878 6.9878 7.2574 7.2574 7.3447 7.3447 7.3852 7.3852 7.5073 7.5073 7.5471 7.5471 7.6342 7.6342 7.6664 7.6664 7.6865 7.6865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.3488 0.5443 ( 24510 PWs) bands (ev): -7.6916 -7.6916 -7.6407 -7.6407 -7.5230 -7.5230 -7.3102 -7.3102 -7.2419 -7.2419 -7.1941 -7.1941 -7.1532 -7.1532 -7.0441 -7.0441 -6.9826 -6.9826 -6.9436 -6.9436 -6.9194 -6.9194 -6.8808 -6.8808 -4.3831 -4.3831 0.4245 0.4245 0.5238 0.5238 0.7515 0.7515 0.9171 0.9171 1.0099 1.0099 1.1253 1.1253 1.2295 1.2295 1.3638 1.3638 1.4880 1.4880 1.5876 1.5876 1.7713 1.7713 1.8013 1.8013 1.9337 1.9337 2.0108 2.0108 2.1145 2.1145 2.2207 2.2207 2.3049 2.3049 2.3977 2.3977 2.4664 2.4664 2.5476 2.5476 2.6118 2.6118 2.6769 2.6769 2.7831 2.7831 2.8800 2.8800 2.9232 2.9232 3.0027 3.0027 3.1107 3.1107 3.1805 3.1805 3.2817 3.2817 3.3594 3.3594 3.4724 3.4724 3.6618 3.6618 3.7963 3.7963 3.8395 3.8395 3.9842 3.9842 4.0426 4.0426 4.1092 4.1092 4.2762 4.2762 4.5968 4.5968 5.0080 5.0080 5.1473 5.1473 5.2259 5.2259 6.1984 6.1984 6.7082 6.7082 6.8510 6.8510 7.0212 7.0212 7.1739 7.1739 7.3691 7.3691 7.4331 7.4331 7.4752 7.4752 7.5621 7.5621 7.6383 7.6383 7.7214 7.7215 7.7453 7.7453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3488-0.2235 ( 24525 PWs) bands (ev): -7.8278 -7.8278 -7.5135 -7.5135 -7.4257 -7.4257 -7.2979 -7.2979 -7.2457 -7.2457 -7.2264 -7.2264 -7.1365 -7.1365 -7.1028 -7.1028 -6.9892 -6.9892 -6.9516 -6.9516 -6.9208 -6.9208 -6.8916 -6.8916 -4.3854 -4.3854 0.5538 0.5538 0.6065 0.6065 0.7080 0.7080 0.8786 0.8786 1.0361 1.0361 1.1185 1.1185 1.2359 1.2359 1.3661 1.3661 1.4628 1.4628 1.5331 1.5331 1.6117 1.6117 1.7606 1.7606 1.9041 1.9041 2.0424 2.0424 2.1716 2.1716 2.2570 2.2570 2.3730 2.3730 2.4084 2.4084 2.4801 2.4801 2.5636 2.5636 2.6091 2.6091 2.7090 2.7090 2.7593 2.7593 2.7996 2.7996 2.8787 2.8787 2.9915 2.9915 3.1034 3.1034 3.1928 3.1928 3.2392 3.2392 3.3550 3.3550 3.4344 3.4344 3.5121 3.5121 3.6944 3.6944 3.8440 3.8440 3.9874 3.9874 4.1528 4.1528 4.2199 4.2199 4.3565 4.3565 4.6595 4.6595 5.0044 5.0044 5.1472 5.1472 5.2071 5.2071 6.4141 6.4141 6.7280 6.7280 6.9095 6.9095 7.0166 7.0166 7.2012 7.2012 7.2779 7.2779 7.3946 7.3946 7.4627 7.4627 7.5656 7.5656 7.5825 7.5825 7.6683 7.6683 7.7542 7.7542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1028 0.1604 ( 24459 PWs) bands (ev): -7.8530 -7.8530 -7.5528 -7.5528 -7.3862 -7.3862 -7.3180 -7.3180 -7.2479 -7.2479 -7.2089 -7.2089 -7.1420 -7.1420 -7.0209 -7.0209 -6.9932 -6.9932 -6.9722 -6.9722 -6.9366 -6.9366 -6.8842 -6.8842 -4.3782 -4.3782 0.3573 0.3573 0.6026 0.6026 0.7461 0.7461 0.8515 0.8515 0.9678 0.9678 1.0765 1.0765 1.2196 1.2196 1.2871 1.2871 1.4196 1.4196 1.4913 1.4913 1.7268 1.7268 1.8057 1.8057 1.9194 1.9194 2.1230 2.1230 2.1721 2.1721 2.2472 2.2472 2.3281 2.3281 2.4252 2.4252 2.5291 2.5291 2.6047 2.6047 2.6487 2.6487 2.6770 2.6770 2.7380 2.7380 2.8345 2.8345 2.9316 2.9316 3.0772 3.0772 3.1493 3.1493 3.2033 3.2033 3.2853 3.2853 3.3927 3.3927 3.5051 3.5051 3.6242 3.6242 3.7767 3.7767 3.8393 3.8393 3.9963 3.9963 4.0785 4.0785 4.2386 4.2386 4.3114 4.3114 4.6122 4.6122 5.0039 5.0039 5.1406 5.1406 5.2155 5.2155 6.1949 6.1949 6.6801 6.6801 6.8886 6.8886 6.9878 6.9878 7.2574 7.2574 7.3447 7.3447 7.3852 7.3852 7.5073 7.5073 7.5471 7.5471 7.6342 7.6342 7.6664 7.6664 7.6866 7.6866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1028 0.5443 ( 24510 PWs) bands (ev): -7.6916 -7.6916 -7.6407 -7.6407 -7.5230 -7.5230 -7.3102 -7.3102 -7.2419 -7.2419 -7.1941 -7.1941 -7.1532 -7.1532 -7.0441 -7.0441 -6.9826 -6.9826 -6.9437 -6.9437 -6.9194 -6.9194 -6.8808 -6.8808 -4.3831 -4.3831 0.4245 0.4245 0.5238 0.5238 0.7515 0.7515 0.9171 0.9171 1.0099 1.0099 1.1253 1.1253 1.2295 1.2295 1.3638 1.3638 1.4879 1.4879 1.5876 1.5876 1.7713 1.7713 1.8014 1.8014 1.9337 1.9337 2.0108 2.0108 2.1145 2.1145 2.2207 2.2207 2.3049 2.3049 2.3977 2.3977 2.4664 2.4664 2.5476 2.5476 2.6118 2.6118 2.6769 2.6769 2.7831 2.7831 2.8800 2.8800 2.9232 2.9232 3.0027 3.0027 3.1107 3.1107 3.1805 3.1805 3.2817 3.2817 3.3594 3.3594 3.4724 3.4724 3.6618 3.6618 3.7963 3.7963 3.8395 3.8395 3.9842 3.9842 4.0426 4.0426 4.1092 4.1092 4.2762 4.2762 4.5968 4.5968 5.0080 5.0080 5.1474 5.1474 5.2259 5.2259 6.1984 6.1984 6.7082 6.7082 6.8510 6.8510 7.0212 7.0212 7.1739 7.1739 7.3692 7.3692 7.4331 7.4331 7.4752 7.4752 7.5621 7.5621 7.6383 7.6383 7.7214 7.7214 7.7452 7.7452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1028-0.2235 ( 24525 PWs) bands (ev): -7.8278 -7.8278 -7.5135 -7.5135 -7.4257 -7.4257 -7.2979 -7.2979 -7.2457 -7.2457 -7.2264 -7.2264 -7.1365 -7.1365 -7.1028 -7.1028 -6.9892 -6.9892 -6.9517 -6.9517 -6.9208 -6.9208 -6.8916 -6.8916 -4.3854 -4.3854 0.5538 0.5538 0.6065 0.6065 0.7080 0.7080 0.8786 0.8786 1.0361 1.0361 1.1185 1.1185 1.2359 1.2359 1.3661 1.3661 1.4628 1.4628 1.5331 1.5331 1.6117 1.6117 1.7606 1.7606 1.9041 1.9041 2.0424 2.0424 2.1716 2.1716 2.2570 2.2570 2.3730 2.3730 2.4084 2.4084 2.4801 2.4801 2.5636 2.5636 2.6091 2.6091 2.7090 2.7090 2.7593 2.7593 2.7996 2.7996 2.8787 2.8787 2.9915 2.9915 3.1034 3.1034 3.1928 3.1928 3.2392 3.2392 3.3550 3.3550 3.4344 3.4344 3.5121 3.5121 3.6944 3.6944 3.8440 3.8440 3.9874 3.9874 4.1528 4.1528 4.2199 4.2199 4.3565 4.3565 4.6595 4.6595 5.0044 5.0044 5.1472 5.1472 5.2071 5.2071 6.4141 6.4141 6.7280 6.7280 6.9095 6.9095 7.0166 7.0166 7.2013 7.2013 7.2779 7.2779 7.3946 7.3946 7.4627 7.4627 7.5656 7.5656 7.5824 7.5824 7.6683 7.6683 7.7542 7.7542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4516 0.3208 ( 24510 PWs) bands (ev): -7.6916 -7.6916 -7.6407 -7.6407 -7.5230 -7.5230 -7.3102 -7.3102 -7.2419 -7.2419 -7.1941 -7.1941 -7.1532 -7.1532 -7.0441 -7.0441 -6.9826 -6.9826 -6.9436 -6.9436 -6.9194 -6.9194 -6.8808 -6.8808 -4.3831 -4.3831 0.4245 0.4245 0.5238 0.5238 0.7515 0.7515 0.9171 0.9171 1.0099 1.0099 1.1253 1.1253 1.2295 1.2295 1.3638 1.3638 1.4880 1.4880 1.5876 1.5876 1.7713 1.7713 1.8014 1.8014 1.9337 1.9337 2.0108 2.0108 2.1145 2.1145 2.2207 2.2207 2.3049 2.3049 2.3977 2.3977 2.4664 2.4664 2.5476 2.5476 2.6118 2.6118 2.6769 2.6769 2.7831 2.7831 2.8800 2.8800 2.9232 2.9232 3.0027 3.0027 3.1107 3.1107 3.1805 3.1805 3.2817 3.2817 3.3594 3.3594 3.4724 3.4724 3.6618 3.6618 3.7963 3.7963 3.8395 3.8395 3.9842 3.9842 4.0426 4.0426 4.1092 4.1092 4.2762 4.2762 4.5968 4.5968 5.0080 5.0080 5.1473 5.1473 5.2259 5.2259 6.1984 6.1984 6.7082 6.7082 6.8510 6.8510 7.0211 7.0211 7.1739 7.1739 7.3692 7.3692 7.4331 7.4331 7.4752 7.4752 7.5621 7.5621 7.6383 7.6383 7.7214 7.7215 7.7453 7.7453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4516 0.7047 ( 24482 PWs) bands (ev): -7.6280 -7.6280 -7.6250 -7.6250 -7.5435 -7.5435 -7.3187 -7.3187 -7.2484 -7.2484 -7.2473 -7.2473 -7.1508 -7.1508 -7.0540 -7.0540 -6.9798 -6.9798 -6.9768 -6.9768 -6.8846 -6.8846 -6.8821 -6.8821 -4.3901 -4.3901 0.5853 0.5853 0.6466 0.6466 0.6580 0.6580 0.9971 0.9971 1.0950 1.0950 1.1148 1.1148 1.2351 1.2351 1.3027 1.3027 1.4339 1.4339 1.4621 1.4621 1.8328 1.8328 1.9593 1.9593 1.9701 1.9701 2.0459 2.0459 2.1781 2.1781 2.2070 2.2070 2.3361 2.3361 2.3762 2.3762 2.4709 2.4709 2.5300 2.5300 2.5779 2.5779 2.6954 2.6954 2.7266 2.7266 2.8276 2.8276 2.8858 2.8858 2.9229 2.9229 2.9929 2.9929 3.0500 3.0500 3.1619 3.1619 3.3290 3.3290 3.3413 3.3413 3.5631 3.5631 3.7205 3.7205 3.7754 3.7754 3.9957 3.9957 4.0218 4.0218 4.1897 4.1897 4.4870 4.4870 4.6331 4.6331 5.1041 5.1041 5.1044 5.1044 5.1595 5.1595 6.4196 6.4196 6.8920 6.8920 6.9360 6.9360 6.9451 6.9451 7.1978 7.1978 7.2220 7.2220 7.3534 7.3534 7.4579 7.4579 7.4748 7.4748 7.5298 7.5298 7.7562 7.7562 7.8275 7.8275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4516-0.0631 ( 24518 PWs) bands (ev): -7.7306 -7.7306 -7.5612 -7.5612 -7.4070 -7.4070 -7.3367 -7.3367 -7.3346 -7.3346 -7.2192 -7.2192 -7.1380 -7.1380 -7.0993 -7.0993 -7.0059 -7.0059 -6.9723 -6.9723 -6.8748 -6.8748 -6.8604 -6.8604 -4.3908 -4.3908 0.4852 0.4852 0.6107 0.6107 0.8649 0.8649 0.9773 0.9773 1.0989 1.0989 1.1707 1.1707 1.2677 1.2677 1.3381 1.3381 1.4651 1.4651 1.5511 1.5511 1.6635 1.6635 1.7776 1.7776 1.9221 1.9221 2.0182 2.0182 2.1458 2.1458 2.2015 2.2015 2.2751 2.2751 2.3890 2.3890 2.5188 2.5188 2.5612 2.5612 2.6080 2.6080 2.6658 2.6658 2.7254 2.7254 2.8179 2.8179 2.9101 2.9101 2.9673 2.9673 3.0052 3.0052 3.0971 3.0971 3.1819 3.1819 3.3028 3.3028 3.4283 3.4283 3.5763 3.5763 3.6930 3.6930 3.8094 3.8094 3.9283 3.9283 4.0881 4.0881 4.2573 4.2573 4.4061 4.4061 4.5252 4.5252 5.0936 5.0936 5.1242 5.1242 5.1941 5.1941 6.2724 6.2724 6.8184 6.8184 6.9011 6.9011 6.9533 6.9533 7.2493 7.2493 7.2736 7.2736 7.4422 7.4422 7.4893 7.4893 7.5944 7.5944 7.6725 7.6725 7.7652 7.7652 7.8112 7.8112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2460-0.0000 ( 24525 PWs) bands (ev): -7.8278 -7.8278 -7.5135 -7.5135 -7.4257 -7.4257 -7.2979 -7.2979 -7.2457 -7.2457 -7.2264 -7.2264 -7.1365 -7.1365 -7.1028 -7.1028 -6.9892 -6.9892 -6.9516 -6.9516 -6.9208 -6.9208 -6.8916 -6.8916 -4.3854 -4.3854 0.5538 0.5538 0.6065 0.6065 0.7080 0.7080 0.8786 0.8786 1.0361 1.0361 1.1185 1.1185 1.2359 1.2359 1.3661 1.3661 1.4628 1.4628 1.5331 1.5331 1.6117 1.6117 1.7606 1.7606 1.9041 1.9041 2.0424 2.0424 2.1716 2.1716 2.2570 2.2570 2.3730 2.3730 2.4084 2.4084 2.4801 2.4801 2.5636 2.5636 2.6091 2.6091 2.7090 2.7090 2.7593 2.7593 2.7996 2.7996 2.8787 2.8787 2.9915 2.9915 3.1034 3.1034 3.1928 3.1928 3.2392 3.2392 3.3549 3.3549 3.4344 3.4344 3.5121 3.5121 3.6944 3.6944 3.8440 3.8440 3.9874 3.9874 4.1528 4.1528 4.2199 4.2199 4.3565 4.3565 4.6595 4.6595 5.0044 5.0044 5.1472 5.1472 5.2071 5.2071 6.4141 6.4141 6.7280 6.7280 6.9095 6.9095 7.0166 7.0166 7.2012 7.2012 7.2779 7.2779 7.3945 7.3945 7.4627 7.4627 7.5656 7.5656 7.5824 7.5825 7.6683 7.6683 7.7542 7.7542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2460 0.3839 ( 24518 PWs) bands (ev): -7.7306 -7.7306 -7.5612 -7.5612 -7.4070 -7.4070 -7.3367 -7.3367 -7.3346 -7.3346 -7.2192 -7.2192 -7.1380 -7.1380 -7.0993 -7.0993 -7.0059 -7.0059 -6.9723 -6.9723 -6.8748 -6.8748 -6.8604 -6.8604 -4.3908 -4.3908 0.4852 0.4852 0.6107 0.6107 0.8649 0.8649 0.9773 0.9773 1.0989 1.0989 1.1707 1.1707 1.2677 1.2677 1.3381 1.3381 1.4651 1.4651 1.5511 1.5511 1.6635 1.6635 1.7776 1.7776 1.9221 1.9221 2.0182 2.0182 2.1458 2.1458 2.2015 2.2015 2.2751 2.2751 2.3890 2.3890 2.5188 2.5188 2.5612 2.5612 2.6080 2.6080 2.6658 2.6658 2.7254 2.7254 2.8179 2.8179 2.9101 2.9101 2.9673 2.9673 3.0052 3.0052 3.0971 3.0971 3.1819 3.1819 3.3028 3.3028 3.4283 3.4283 3.5763 3.5763 3.6930 3.6930 3.8094 3.8094 3.9283 3.9283 4.0881 4.0881 4.2573 4.2573 4.4061 4.4061 4.5252 4.5252 5.0936 5.0936 5.1242 5.1242 5.1941 5.1941 6.2724 6.2724 6.8184 6.8184 6.9011 6.9011 6.9533 6.9533 7.2493 7.2493 7.2736 7.2736 7.4423 7.4423 7.4893 7.4893 7.5944 7.5944 7.6725 7.6725 7.7651 7.7651 7.8111 7.8111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2460-0.3839 ( 24518 PWs) bands (ev): -7.7306 -7.7306 -7.5612 -7.5612 -7.4070 -7.4070 -7.3367 -7.3367 -7.3346 -7.3346 -7.2192 -7.2192 -7.1380 -7.1380 -7.0993 -7.0993 -7.0059 -7.0059 -6.9723 -6.9723 -6.8748 -6.8748 -6.8604 -6.8604 -4.3908 -4.3908 0.4852 0.4852 0.6107 0.6107 0.8649 0.8649 0.9773 0.9773 1.0989 1.0989 1.1707 1.1707 1.2677 1.2677 1.3381 1.3381 1.4651 1.4651 1.5511 1.5511 1.6635 1.6635 1.7776 1.7776 1.9221 1.9221 2.0182 2.0182 2.1458 2.1458 2.2015 2.2015 2.2751 2.2751 2.3890 2.3890 2.5188 2.5188 2.5612 2.5612 2.6080 2.6080 2.6658 2.6658 2.7254 2.7254 2.8179 2.8179 2.9101 2.9101 2.9673 2.9673 3.0052 3.0052 3.0971 3.0971 3.1819 3.1819 3.3028 3.3028 3.4283 3.4283 3.5763 3.5763 3.6930 3.6930 3.8094 3.8094 3.9283 3.9283 4.0881 4.0881 4.2573 4.2573 4.4061 4.4061 4.5252 4.5252 5.0936 5.0936 5.1242 5.1242 5.1942 5.1942 6.2724 6.2724 6.8184 6.8184 6.9011 6.9011 6.9533 6.9533 7.2493 7.2493 7.2736 7.2736 7.4423 7.4423 7.4893 7.4893 7.5944 7.5944 7.6725 7.6725 7.7652 7.7652 7.8111 7.8111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.5490 ev ! total energy = -473.07700712 Ry Harris-Foulkes estimate = -473.07700713 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 29.08409551 Ry hartree contribution = 41.08921665 Ry xc contribution = -233.37067207 Ry ewald contribution = -309.87964648 Ry smearing contrib. (-TS) = -0.00000073 Ry convergence has been achieved in 15 iterations Writing output data file Zr6CI12.save init_run : 8.54s CPU 8.75s WALL ( 1 calls) electrons : 292.10s CPU 295.70s WALL ( 1 calls) Called by init_run: wfcinit : 7.47s CPU 7.56s WALL ( 1 calls) potinit : 0.16s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 254.81s CPU 256.49s WALL ( 15 calls) sum_band : 33.59s CPU 34.60s WALL ( 15 calls) v_of_rho : 0.29s CPU 0.31s WALL ( 16 calls) v_h : 0.04s CPU 0.03s WALL ( 16 calls) v_xc : 0.26s CPU 0.28s WALL ( 16 calls) newd : 3.12s CPU 4.00s WALL ( 16 calls) mix_rho : 0.24s CPU 0.24s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.65s CPU 0.77s WALL ( 434 calls) cegterg : 242.31s CPU 243.79s WALL ( 210 calls) Called by sum_band: sum_band:bec : 3.02s CPU 3.06s WALL ( 210 calls) addusdens : 1.44s CPU 2.25s WALL ( 15 calls) Called by *egterg: h_psi : 164.71s CPU 166.11s WALL ( 1351 calls) s_psi : 13.85s CPU 13.89s WALL ( 1351 calls) g_psi : 0.23s CPU 0.23s WALL ( 1127 calls) cdiaghg : 42.96s CPU 43.15s WALL ( 1337 calls) cegterg:over : 10.50s CPU 10.44s WALL ( 1127 calls) cegterg:upda : 8.69s CPU 8.66s WALL ( 1127 calls) cegterg:last : 3.02s CPU 3.03s WALL ( 223 calls) cdiaghg:chol : 1.96s CPU 2.07s WALL ( 1337 calls) cdiaghg:inve : 1.49s CPU 1.60s WALL ( 1337 calls) cdiaghg:para : 3.24s CPU 3.19s WALL ( 2674 calls) Called by h_psi: h_psi:vloc : 134.52s CPU 135.96s WALL ( 1351 calls) h_psi:vnl : 29.81s CPU 29.76s WALL ( 1351 calls) add_vuspsi : 15.37s CPU 15.39s WALL ( 1351 calls) General routines calbec : 19.07s CPU 18.97s WALL ( 1561 calls) fft : 0.76s CPU 0.78s WALL ( 480 calls) ffts : 0.11s CPU 0.11s WALL ( 124 calls) fftw : 148.74s CPU 150.43s WALL ( 380396 calls) interpolate : 0.31s CPU 0.31s WALL ( 124 calls) Parallel routines fft_scatter : 71.07s CPU 71.90s WALL ( 381000 calls) PWSCF : 5m 9.40s CPU 5m15.84s WALL This run was terminated on: 6:16:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=