Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:55:12 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 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 46 40 11 1965 1608 226 Max 47 41 12 1969 1633 231 Sum 3323 2925 793 141629 116765 16469 bravais-lattice index = 14 lattice parameter (alat) = 15.3130 a.u. unit-cell volume = 3416.2226 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 1 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 182.0000 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)= 15.312953 celldm(2)= 1.000000 celldm(3)= 1.016730 celldm(4)= 0.231152 celldm(5)= 0.231152 celldm(6)= 0.196079 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.196079 0.980588 0.000000 ) a(3) = ( 0.235019 0.192677 0.970248 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.199961 -0.202517 ) b(2) = ( 0.000000 1.019796 -0.202517 ) b(3) = ( 0.000000 0.000000 1.030665 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 S 6.00 32.06500 S( 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 0.3435549), wk = 0.0740741 k( 3) = ( 0.0000000 0.3399321 -0.0675057), wk = 0.0740741 k( 4) = ( 0.0000000 0.3399321 0.2760492), wk = 0.0740741 k( 5) = ( 0.0000000 0.3399321 -0.4110605), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0666535 -0.0675057), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0666535 0.2760492), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0666535 -0.4110605), wk = 0.0740741 k( 9) = ( 0.3333333 0.2732785 -0.1350113), wk = 0.0740741 k( 10) = ( 0.3333333 0.2732785 0.2085436), wk = 0.0740741 k( 11) = ( 0.3333333 0.2732785 -0.4785662), wk = 0.0740741 k( 12) = ( 0.3333333 -0.4065856 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.4065856 0.3435549), wk = 0.0740741 k( 14) = ( 0.3333333 -0.4065856 -0.3435549), 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: 141629 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 116765 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.91 Mb ( 416, 144) NL pseudopotentials 2.16 Mb ( 208, 680) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 1967) G-vector shells 0.01 Mb ( 1923) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.66 Mb ( 416, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 2.99 Mb ( 680, 2, 144) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 119.99935, renormalised to 120.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 47.5 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 2.0 total cpu time spent up to now is 59.4 secs total energy = -418.56341036 Ry Harris-Foulkes estimate = -418.63192597 Ry estimated scf accuracy < 0.27115105 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 77.3 secs total energy = -418.57439736 Ry Harris-Foulkes estimate = -418.57625584 Ry estimated scf accuracy < 0.01390175 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 6.9 total cpu time spent up to now is 117.0 secs total energy = -418.57641796 Ry Harris-Foulkes estimate = -418.57844250 Ry estimated scf accuracy < 0.00351305 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 6.1 total cpu time spent up to now is 152.5 secs total energy = -418.57733075 Ry Harris-Foulkes estimate = -418.57788832 Ry estimated scf accuracy < 0.00125956 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 5.1 total cpu time spent up to now is 179.6 secs total energy = -418.57756848 Ry Harris-Foulkes estimate = -418.57762805 Ry estimated scf accuracy < 0.00011894 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-08, avg # of iterations = 2.4 total cpu time spent up to now is 203.9 secs total energy = -418.57759875 Ry Harris-Foulkes estimate = -418.57760230 Ry estimated scf accuracy < 0.00000685 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-09, avg # of iterations = 3.0 total cpu time spent up to now is 231.0 secs total energy = -418.57760089 Ry Harris-Foulkes estimate = -418.57760166 Ry estimated scf accuracy < 0.00000156 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 2.0 total cpu time spent up to now is 254.2 secs total energy = -418.57760128 Ry Harris-Foulkes estimate = -418.57760131 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-11, avg # of iterations = 2.9 total cpu time spent up to now is 279.3 secs total energy = -418.57760130 Ry Harris-Foulkes estimate = -418.57760131 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-11, avg # of iterations = 3.0 total cpu time spent up to now is 304.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14599 PWs) bands (ev): -13.4221 -13.4221 -13.2088 -13.2088 -12.7416 -12.7416 -12.6879 -12.6879 -12.6706 -12.6706 -12.6295 -12.6295 -11.2603 -11.2603 -11.2296 -11.2296 -11.2023 -11.2023 -11.1923 -11.1923 -9.2539 -9.2539 -9.2261 -9.2261 -9.0524 -9.0524 -8.9381 -8.9381 -6.9963 -6.9963 -6.9146 -6.9146 -6.7128 -6.7128 -6.6296 -6.6296 -5.2937 -5.2937 -5.2204 -5.2204 -3.2168 -3.2168 -3.1984 -3.1984 -2.9769 -2.9769 -2.5901 -2.5901 -2.5135 -2.5135 -2.4525 -2.4525 -2.0690 -2.0690 -1.9094 -1.9094 -1.8057 -1.8057 -1.5559 -1.5559 -1.2966 -1.2966 -1.1031 -1.1031 -0.9193 -0.9193 -0.8458 -0.8458 -0.8008 -0.8008 -0.7603 -0.7603 -0.4268 -0.4268 -0.3777 -0.3777 -0.2636 -0.2636 -0.2264 -0.2264 0.3853 0.3853 0.7286 0.7286 0.9133 0.9133 1.0310 1.0310 1.0401 1.0401 1.3776 1.3776 1.4452 1.4452 1.5071 1.5071 1.6717 1.6717 1.7160 1.7160 1.8471 1.8471 1.9025 1.9025 2.1254 2.1254 2.3472 2.3472 2.3985 2.3985 2.4710 2.4710 2.5986 2.5986 2.7158 2.7158 3.0547 3.0547 3.1476 3.1476 5.4983 5.4983 5.8343 5.8343 5.8565 5.8565 5.9047 5.9047 6.0982 6.0982 6.1253 6.1253 6.4387 6.4387 6.4776 6.4776 6.5866 6.5866 6.6306 6.6306 6.7803 6.7803 6.8607 6.8607 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 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 k = 0.0000 0.0000 0.3436 ( 14617 PWs) bands (ev): -13.3724 -13.3724 -13.2662 -13.2662 -12.7139 -12.7139 -12.6823 -12.6823 -12.6739 -12.6739 -12.6577 -12.6577 -11.2757 -11.2757 -11.2636 -11.2636 -11.1724 -11.1724 -11.1706 -11.1706 -9.2523 -9.2523 -9.2406 -9.2406 -9.0121 -9.0121 -8.9570 -8.9570 -6.9116 -6.9116 -6.8582 -6.8582 -6.7665 -6.7665 -6.7198 -6.7198 -5.2837 -5.2837 -5.2466 -5.2466 -3.2076 -3.2076 -3.1954 -3.1954 -2.8850 -2.8850 -2.6454 -2.6454 -2.5784 -2.5784 -2.5466 -2.5466 -1.8966 -1.8966 -1.8487 -1.8487 -1.6769 -1.6769 -1.6621 -1.6621 -1.3745 -1.3745 -1.3111 -1.3111 -1.0251 -1.0251 -0.9232 -0.9232 -0.6657 -0.6657 -0.6283 -0.6283 -0.3662 -0.3662 -0.3301 -0.3301 -0.3053 -0.3053 -0.2204 -0.2204 0.5329 0.5329 0.7884 0.7884 0.9246 0.9246 0.9357 0.9357 1.1088 1.1088 1.3055 1.3055 1.3190 1.3190 1.5097 1.5097 1.6244 1.6244 1.6733 1.6733 1.8721 1.8721 1.9160 1.9160 2.1069 2.1069 2.2307 2.2307 2.4457 2.4457 2.4721 2.4721 2.6955 2.6955 2.7078 2.7078 3.0881 3.0881 3.1252 3.1252 5.5337 5.5337 5.6164 5.6164 5.9358 5.9358 5.9885 5.9885 6.1539 6.1539 6.1640 6.1640 6.2953 6.2953 6.4218 6.4218 6.5749 6.5749 6.6555 6.6555 6.7817 6.7817 6.8010 6.8010 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 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 k = 0.0000 0.3399-0.0675 ( 14616 PWs) bands (ev): -13.3547 -13.3547 -13.2364 -13.2364 -12.7712 -12.7712 -12.7052 -12.7052 -12.6868 -12.6868 -12.6337 -12.6337 -11.3145 -11.3145 -11.2475 -11.2475 -11.1988 -11.1988 -11.1263 -11.1263 -9.3391 -9.3391 -9.1484 -9.1484 -8.9690 -8.9690 -8.9033 -8.9033 -6.9246 -6.9246 -6.8953 -6.8953 -6.7718 -6.7718 -6.6624 -6.6624 -5.4479 -5.4479 -5.2694 -5.2694 -3.2318 -3.2318 -3.1833 -3.1833 -2.8687 -2.8687 -2.5988 -2.5988 -2.4685 -2.4685 -2.3762 -2.3762 -2.0797 -2.0797 -1.8665 -1.8665 -1.7145 -1.7145 -1.5090 -1.5090 -1.4367 -1.4367 -1.2783 -1.2783 -1.0651 -1.0651 -1.0184 -1.0184 -0.7863 -0.7863 -0.6323 -0.6323 -0.5226 -0.5226 -0.3904 -0.3904 -0.3294 -0.3294 -0.3038 -0.3038 0.5161 0.5161 0.7222 0.7222 1.1339 1.1339 1.1682 1.1682 1.3165 1.3165 1.3884 1.3884 1.5240 1.5240 1.5605 1.5605 1.5782 1.5782 1.7373 1.7373 1.8112 1.8112 1.8707 1.8707 2.0550 2.0550 2.2870 2.2870 2.3204 2.3204 2.5832 2.5832 2.6853 2.6853 2.7454 2.7454 2.8878 2.8878 3.3701 3.3701 5.5787 5.5787 5.7349 5.7349 5.8880 5.8880 5.9585 5.9585 6.0537 6.0538 6.1356 6.1356 6.3168 6.3168 6.3463 6.3463 6.3765 6.3765 6.5264 6.5264 6.6157 6.6157 6.7124 6.7124 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 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 k = 0.0000 0.3399 0.2760 ( 14575 PWs) bands (ev): -13.3250 -13.3250 -13.2569 -13.2569 -12.7722 -12.7722 -12.7211 -12.7211 -12.6932 -12.6932 -12.6259 -12.6259 -11.3133 -11.3133 -11.2601 -11.2601 -11.1706 -11.1706 -11.1443 -11.1443 -9.2970 -9.2970 -9.1860 -9.1860 -8.9491 -8.9491 -8.9175 -8.9175 -6.9123 -6.9123 -6.8972 -6.8972 -6.7370 -6.7370 -6.6969 -6.6969 -5.4108 -5.4108 -5.3163 -5.3163 -3.2125 -3.2125 -3.1951 -3.1951 -2.7916 -2.7916 -2.6979 -2.6979 -2.4271 -2.4271 -2.3955 -2.3955 -1.9754 -1.9754 -1.9116 -1.9116 -1.7771 -1.7771 -1.5940 -1.5940 -1.4304 -1.4304 -1.2772 -1.2772 -1.1830 -1.1830 -0.8721 -0.8721 -0.8258 -0.8258 -0.5953 -0.5953 -0.4947 -0.4947 -0.4175 -0.4175 -0.3307 -0.3307 -0.2907 -0.2907 0.5649 0.5649 0.6723 0.6723 1.0735 1.0735 1.1616 1.1616 1.3145 1.3145 1.3598 1.3598 1.4241 1.4241 1.5880 1.5880 1.6965 1.6965 1.7190 1.7190 1.8096 1.8096 1.9395 1.9395 2.0656 2.0656 2.2041 2.2041 2.2821 2.2821 2.4818 2.4818 2.7926 2.7926 2.9371 2.9371 3.0013 3.0013 3.3208 3.3208 5.5126 5.5126 5.7122 5.7122 5.8694 5.8694 6.0137 6.0137 6.0545 6.0545 6.1328 6.1328 6.2331 6.2331 6.2682 6.2682 6.3910 6.3910 6.5007 6.5007 6.6424 6.6424 6.6901 6.6901 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 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 k = 0.0000 0.3399-0.4111 ( 14583 PWs) bands (ev): -13.3164 -13.3164 -13.2632 -13.2632 -12.7957 -12.7957 -12.7056 -12.7056 -12.6760 -12.6760 -12.6389 -12.6389 -11.3053 -11.3053 -11.2715 -11.2715 -11.1755 -11.1755 -11.1328 -11.1328 -9.2829 -9.2829 -9.2015 -9.2015 -8.9531 -8.9531 -8.9146 -8.9146 -6.8935 -6.8935 -6.8543 -6.8543 -6.7954 -6.7954 -6.7007 -6.7007 -5.4252 -5.4252 -5.3052 -5.3052 -3.2213 -3.2213 -3.1906 -3.1906 -2.8366 -2.8366 -2.6417 -2.6417 -2.4568 -2.4568 -2.3898 -2.3898 -2.0216 -2.0216 -1.8585 -1.8585 -1.7764 -1.7764 -1.6098 -1.6098 -1.4360 -1.4360 -1.2315 -1.2315 -1.0809 -1.0809 -0.9427 -0.9427 -0.8068 -0.8068 -0.6136 -0.6136 -0.5051 -0.5051 -0.4179 -0.4179 -0.3447 -0.3447 -0.2788 -0.2788 0.5363 0.5363 0.6859 0.6859 1.1436 1.1436 1.1721 1.1721 1.2659 1.2659 1.3418 1.3418 1.4483 1.4483 1.5411 1.5411 1.6466 1.6466 1.7914 1.7914 1.8592 1.8592 1.8877 1.8877 2.0465 2.0465 2.2141 2.2141 2.2793 2.2793 2.4695 2.4695 2.8489 2.8489 2.9075 2.9075 2.9698 2.9698 3.2624 3.2624 5.5658 5.5658 5.6483 5.6483 5.8896 5.8896 5.9570 5.9570 6.0341 6.0341 6.1485 6.1485 6.2451 6.2451 6.3010 6.3010 6.3943 6.3943 6.4783 6.4783 6.6504 6.6504 6.6592 6.6592 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 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 k = 0.3333-0.0667-0.0675 ( 14616 PWs) bands (ev): -13.3547 -13.3547 -13.2364 -13.2364 -12.7712 -12.7712 -12.7052 -12.7052 -12.6869 -12.6869 -12.6336 -12.6336 -11.3145 -11.3145 -11.2475 -11.2475 -11.1988 -11.1988 -11.1263 -11.1263 -9.3391 -9.3391 -9.1484 -9.1484 -8.9690 -8.9690 -8.9033 -8.9033 -6.9246 -6.9246 -6.8953 -6.8953 -6.7718 -6.7718 -6.6624 -6.6624 -5.4479 -5.4479 -5.2694 -5.2694 -3.2318 -3.2318 -3.1833 -3.1833 -2.8687 -2.8687 -2.5988 -2.5988 -2.4685 -2.4685 -2.3762 -2.3762 -2.0796 -2.0796 -1.8665 -1.8665 -1.7145 -1.7145 -1.5090 -1.5090 -1.4367 -1.4367 -1.2783 -1.2783 -1.0651 -1.0651 -1.0184 -1.0184 -0.7863 -0.7863 -0.6323 -0.6323 -0.5226 -0.5226 -0.3904 -0.3904 -0.3294 -0.3294 -0.3038 -0.3038 0.5161 0.5161 0.7222 0.7222 1.1339 1.1339 1.1682 1.1682 1.3164 1.3164 1.3884 1.3884 1.5240 1.5240 1.5605 1.5605 1.5782 1.5782 1.7373 1.7373 1.8112 1.8112 1.8707 1.8707 2.0550 2.0550 2.2870 2.2870 2.3204 2.3204 2.5832 2.5832 2.6853 2.6853 2.7454 2.7454 2.8878 2.8878 3.3701 3.3701 5.5787 5.5787 5.7349 5.7349 5.8880 5.8880 5.9585 5.9585 6.0538 6.0538 6.1356 6.1356 6.3168 6.3168 6.3463 6.3463 6.3764 6.3764 6.5264 6.5264 6.6157 6.6157 6.7124 6.7124 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 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 k = 0.3333-0.0667 0.2760 ( 14575 PWs) bands (ev): -13.3250 -13.3250 -13.2569 -13.2569 -12.7722 -12.7722 -12.7211 -12.7211 -12.6932 -12.6932 -12.6259 -12.6259 -11.3133 -11.3133 -11.2601 -11.2601 -11.1706 -11.1706 -11.1443 -11.1443 -9.2970 -9.2970 -9.1860 -9.1860 -8.9491 -8.9491 -8.9175 -8.9175 -6.9122 -6.9122 -6.8972 -6.8972 -6.7370 -6.7370 -6.6969 -6.6969 -5.4107 -5.4107 -5.3163 -5.3163 -3.2125 -3.2125 -3.1951 -3.1951 -2.7916 -2.7916 -2.6979 -2.6979 -2.4271 -2.4271 -2.3955 -2.3955 -1.9754 -1.9754 -1.9116 -1.9116 -1.7771 -1.7771 -1.5940 -1.5940 -1.4304 -1.4304 -1.2772 -1.2772 -1.1830 -1.1830 -0.8721 -0.8721 -0.8258 -0.8258 -0.5953 -0.5953 -0.4947 -0.4947 -0.4175 -0.4175 -0.3307 -0.3307 -0.2907 -0.2907 0.5649 0.5649 0.6723 0.6723 1.0735 1.0735 1.1616 1.1616 1.3145 1.3145 1.3598 1.3598 1.4241 1.4241 1.5880 1.5880 1.6966 1.6966 1.7190 1.7190 1.8097 1.8097 1.9395 1.9395 2.0656 2.0656 2.2041 2.2041 2.2822 2.2822 2.4818 2.4818 2.7926 2.7926 2.9371 2.9371 3.0012 3.0012 3.3208 3.3208 5.5126 5.5126 5.7122 5.7122 5.8694 5.8694 6.0137 6.0137 6.0545 6.0545 6.1328 6.1328 6.2331 6.2331 6.2682 6.2682 6.3910 6.3910 6.5007 6.5007 6.6424 6.6424 6.6901 6.6901 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 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 k = 0.3333-0.0667-0.4111 ( 14583 PWs) bands (ev): -13.3164 -13.3164 -13.2632 -13.2632 -12.7957 -12.7957 -12.7056 -12.7056 -12.6761 -12.6761 -12.6389 -12.6389 -11.3054 -11.3054 -11.2715 -11.2715 -11.1755 -11.1755 -11.1329 -11.1329 -9.2829 -9.2829 -9.2015 -9.2015 -8.9531 -8.9531 -8.9146 -8.9146 -6.8935 -6.8935 -6.8543 -6.8543 -6.7954 -6.7954 -6.7007 -6.7007 -5.4252 -5.4252 -5.3052 -5.3052 -3.2213 -3.2213 -3.1906 -3.1906 -2.8366 -2.8366 -2.6417 -2.6417 -2.4568 -2.4568 -2.3898 -2.3898 -2.0216 -2.0216 -1.8585 -1.8585 -1.7764 -1.7764 -1.6098 -1.6098 -1.4361 -1.4361 -1.2315 -1.2315 -1.0808 -1.0808 -0.9427 -0.9427 -0.8068 -0.8068 -0.6136 -0.6136 -0.5051 -0.5051 -0.4179 -0.4179 -0.3447 -0.3447 -0.2788 -0.2788 0.5363 0.5363 0.6859 0.6859 1.1436 1.1436 1.1721 1.1721 1.2659 1.2659 1.3418 1.3418 1.4483 1.4483 1.5411 1.5411 1.6466 1.6466 1.7914 1.7914 1.8592 1.8592 1.8877 1.8877 2.0465 2.0465 2.2141 2.2141 2.2793 2.2793 2.4695 2.4695 2.8489 2.8489 2.9075 2.9075 2.9698 2.9698 3.2624 3.2624 5.5659 5.5659 5.6483 5.6483 5.8896 5.8896 5.9570 5.9570 6.0341 6.0341 6.1485 6.1485 6.2451 6.2451 6.3010 6.3010 6.3943 6.3943 6.4783 6.4783 6.6504 6.6504 6.6592 6.6592 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 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 k = 0.3333 0.2733-0.1350 ( 14570 PWs) bands (ev): -13.3397 -13.3397 -13.1807 -13.1807 -12.7873 -12.7873 -12.7578 -12.7578 -12.6969 -12.6969 -12.6547 -12.6547 -11.3593 -11.3593 -11.2778 -11.2778 -11.1301 -11.1301 -11.1291 -11.1291 -9.2480 -9.2480 -9.2124 -9.2124 -8.9222 -8.9222 -8.8529 -8.8529 -6.9175 -6.9175 -6.8758 -6.8758 -6.8538 -6.8538 -6.5981 -6.5981 -5.5769 -5.5769 -5.3470 -5.3470 -3.2800 -3.2800 -3.0922 -3.0922 -2.8886 -2.8886 -2.4254 -2.4254 -2.4160 -2.4160 -2.3996 -2.3996 -2.1355 -2.1355 -1.7942 -1.7942 -1.7209 -1.7209 -1.7153 -1.7153 -1.2354 -1.2354 -1.1513 -1.1513 -1.0703 -1.0703 -0.8990 -0.8990 -0.8922 -0.8922 -0.8315 -0.8315 -0.6866 -0.6866 -0.5606 -0.5606 -0.5094 -0.5094 -0.3693 -0.3693 0.5690 0.5690 0.9376 0.9376 1.1887 1.1887 1.2158 1.2158 1.4119 1.4119 1.4614 1.4614 1.5404 1.5404 1.5592 1.5592 1.6133 1.6133 1.7391 1.7391 1.8530 1.8530 1.9215 1.9215 2.1135 2.1135 2.1722 2.1722 2.4168 2.4168 2.4872 2.4872 2.8742 2.8742 2.9212 2.9212 3.0715 3.0715 3.2035 3.2035 5.4038 5.4038 5.6524 5.6524 5.8223 5.8223 5.8949 5.8949 5.9657 5.9657 6.0365 6.0365 6.2996 6.2996 6.3387 6.3387 6.3994 6.3994 6.4269 6.4269 6.5467 6.5467 6.5941 6.5941 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 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 k = 0.3333 0.2733 0.2085 ( 14602 PWs) bands (ev): -13.3088 -13.3088 -13.2168 -13.2168 -12.7503 -12.7503 -12.7405 -12.7405 -12.7091 -12.7091 -12.6930 -12.6930 -11.3671 -11.3671 -11.2996 -11.2996 -11.1232 -11.1232 -11.1105 -11.1105 -9.2348 -9.2348 -9.2291 -9.2291 -8.8949 -8.8949 -8.8696 -8.8696 -6.9030 -6.9030 -6.8620 -6.8620 -6.8297 -6.8297 -6.6529 -6.6529 -5.4708 -5.4708 -5.4373 -5.4373 -3.2452 -3.2452 -3.1560 -3.1560 -2.7764 -2.7764 -2.5597 -2.5597 -2.3632 -2.3632 -2.2976 -2.2976 -2.0394 -2.0394 -2.0027 -2.0027 -1.8330 -1.8330 -1.6024 -1.6024 -1.3077 -1.3077 -1.1738 -1.1738 -1.1140 -1.1140 -0.9707 -0.9707 -0.8368 -0.8368 -0.8143 -0.8143 -0.6339 -0.6339 -0.6077 -0.6077 -0.5072 -0.5072 -0.3927 -0.3927 0.7242 0.7242 0.7576 0.7576 1.1689 1.1689 1.1842 1.1842 1.3807 1.3807 1.4842 1.4842 1.4899 1.4899 1.6643 1.6643 1.6798 1.6798 1.8103 1.8103 1.8831 1.8831 1.9801 1.9801 2.0522 2.0522 2.0675 2.0675 2.4820 2.4820 2.5045 2.5045 2.9350 2.9350 2.9854 2.9854 3.1372 3.1372 3.2212 3.2212 5.3703 5.3703 5.7267 5.7267 5.9020 5.9020 5.9320 5.9320 5.9868 5.9868 6.0267 6.0267 6.2047 6.2047 6.2597 6.2597 6.2686 6.2686 6.4836 6.4836 6.4890 6.4890 6.7053 6.7053 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 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 k = 0.3333 0.2733-0.4786 ( 14592 PWs) bands (ev): -13.2946 -13.2946 -13.2279 -13.2279 -12.7599 -12.7599 -12.7427 -12.7427 -12.7158 -12.7158 -12.6818 -12.6818 -11.3392 -11.3392 -11.3295 -11.3295 -11.1201 -11.1201 -11.1043 -11.1043 -9.2505 -9.2505 -9.2088 -9.2088 -8.9081 -8.9081 -8.8644 -8.8644 -6.8848 -6.8848 -6.8531 -6.8531 -6.7981 -6.7981 -6.7099 -6.7099 -5.5578 -5.5578 -5.3573 -5.3573 -3.2583 -3.2583 -3.1588 -3.1588 -2.7921 -2.7921 -2.5679 -2.5679 -2.3620 -2.3620 -2.3354 -2.3354 -2.1777 -2.1777 -1.8569 -1.8569 -1.7234 -1.7234 -1.4829 -1.4829 -1.2905 -1.2905 -1.2449 -1.2449 -1.1562 -1.1562 -0.9975 -0.9975 -0.9874 -0.9874 -0.7354 -0.7354 -0.6726 -0.6726 -0.5628 -0.5628 -0.4001 -0.4001 -0.3727 -0.3727 0.5973 0.5973 0.8828 0.8828 1.2146 1.2146 1.2594 1.2594 1.3764 1.3764 1.3822 1.3822 1.5881 1.5881 1.6027 1.6027 1.7356 1.7356 1.7465 1.7465 1.8675 1.8675 1.8876 1.8876 2.0052 2.0052 2.0967 2.0967 2.3936 2.3936 2.5252 2.5252 2.9503 2.9503 2.9955 2.9955 3.0206 3.0206 3.2474 3.2474 5.5799 5.5799 5.5957 5.5957 5.8047 5.8047 5.9138 5.9138 5.9357 5.9357 5.9598 5.9598 6.2261 6.2261 6.2873 6.2873 6.3508 6.3508 6.4730 6.4730 6.5042 6.5042 6.7044 6.7044 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 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 k = 0.3333-0.4066-0.0000 ( 14598 PWs) bands (ev): -13.2887 -13.2887 -13.2473 -13.2473 -12.7777 -12.7777 -12.7563 -12.7563 -12.6844 -12.6844 -12.6623 -12.6623 -11.3649 -11.3649 -11.2658 -11.2658 -11.1642 -11.1642 -11.0965 -11.0965 -9.3273 -9.3273 -9.1379 -9.1379 -8.9018 -8.9018 -8.8780 -8.8780 -6.9211 -6.9211 -6.8297 -6.8297 -6.8021 -6.8021 -6.6927 -6.6927 -5.5921 -5.5921 -5.3250 -5.3250 -3.2911 -3.2911 -3.1085 -3.1085 -2.7933 -2.7933 -2.5629 -2.5629 -2.4791 -2.4791 -2.2665 -2.2665 -2.1973 -2.1973 -1.8579 -1.8579 -1.6906 -1.6906 -1.4628 -1.4628 -1.3063 -1.3063 -1.2343 -1.2343 -1.1233 -1.1233 -0.9788 -0.9788 -0.9110 -0.9110 -0.8054 -0.8054 -0.6951 -0.6951 -0.5886 -0.5886 -0.4059 -0.4059 -0.2570 -0.2570 0.6029 0.6029 0.8433 0.8433 1.2580 1.2580 1.3333 1.3333 1.3494 1.3494 1.4076 1.4076 1.4704 1.4704 1.6062 1.6062 1.6837 1.6837 1.8189 1.8189 1.8259 1.8259 1.9370 1.9370 1.9690 1.9690 2.1225 2.1225 2.3060 2.3060 2.6533 2.6533 2.7749 2.7749 2.8088 2.8088 2.9725 2.9725 3.4149 3.4149 5.5908 5.5908 5.6352 5.6352 5.8139 5.8139 5.9719 5.9719 6.0238 6.0238 6.1001 6.1001 6.2209 6.2209 6.2660 6.2660 6.3661 6.3661 6.3947 6.3947 6.4518 6.4518 6.6271 6.6271 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 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 k = 0.3333-0.4066 0.3436 ( 14580 PWs) bands (ev): -13.2717 -13.2717 -13.2499 -13.2499 -12.7771 -12.7771 -12.7709 -12.7709 -12.6814 -12.6814 -12.6721 -12.6721 -11.3482 -11.3482 -11.2986 -11.2986 -11.1392 -11.1392 -11.1056 -11.1056 -9.2775 -9.2775 -9.1827 -9.1827 -8.8950 -8.8950 -8.8832 -8.8832 -6.9028 -6.9028 -6.8566 -6.8566 -6.7654 -6.7654 -6.7114 -6.7114 -5.5246 -5.5246 -5.3904 -5.3904 -3.2561 -3.2561 -3.1671 -3.1671 -2.7221 -2.7221 -2.5756 -2.5756 -2.4721 -2.4721 -2.3255 -2.3255 -2.0935 -2.0935 -1.9161 -1.9161 -1.6999 -1.6999 -1.5813 -1.5813 -1.2980 -1.2980 -1.2068 -1.2068 -1.1702 -1.1702 -1.0112 -1.0112 -0.8702 -0.8702 -0.7333 -0.7333 -0.6510 -0.6510 -0.5243 -0.5243 -0.4772 -0.4772 -0.3769 -0.3769 0.6311 0.6311 0.7301 0.7301 1.1937 1.1937 1.2624 1.2624 1.3574 1.3574 1.4109 1.4109 1.5440 1.5440 1.6299 1.6299 1.7111 1.7111 1.8178 1.8178 1.9172 1.9172 1.9859 1.9859 2.0094 2.0094 2.1159 2.1159 2.3339 2.3339 2.4976 2.4976 2.9506 2.9506 2.9896 2.9896 3.0439 3.0439 3.2749 3.2749 5.5689 5.5689 5.7238 5.7238 5.7965 5.7965 5.9194 5.9194 5.9933 5.9933 6.0731 6.0731 6.1657 6.1657 6.2095 6.2095 6.2841 6.2841 6.3694 6.3694 6.5385 6.5385 6.6116 6.6116 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 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 k = 0.3333-0.4066-0.3436 ( 14580 PWs) bands (ev): -13.2717 -13.2717 -13.2499 -13.2499 -12.7772 -12.7772 -12.7709 -12.7709 -12.6813 -12.6813 -12.6721 -12.6721 -11.3482 -11.3482 -11.2987 -11.2987 -11.1392 -11.1392 -11.1056 -11.1056 -9.2775 -9.2775 -9.1827 -9.1827 -8.8950 -8.8950 -8.8832 -8.8832 -6.9028 -6.9028 -6.8566 -6.8566 -6.7654 -6.7654 -6.7114 -6.7114 -5.5246 -5.5246 -5.3904 -5.3904 -3.2561 -3.2561 -3.1671 -3.1671 -2.7221 -2.7221 -2.5756 -2.5756 -2.4721 -2.4721 -2.3255 -2.3255 -2.0935 -2.0935 -1.9160 -1.9160 -1.6999 -1.6999 -1.5813 -1.5813 -1.2980 -1.2980 -1.2068 -1.2068 -1.1702 -1.1702 -1.0112 -1.0112 -0.8702 -0.8702 -0.7333 -0.7333 -0.6510 -0.6510 -0.5243 -0.5243 -0.4772 -0.4772 -0.3769 -0.3769 0.6311 0.6311 0.7301 0.7301 1.1937 1.1937 1.2624 1.2624 1.3574 1.3574 1.4109 1.4109 1.5440 1.5440 1.6299 1.6299 1.7111 1.7111 1.8178 1.8178 1.9172 1.9172 1.9859 1.9859 2.0094 2.0094 2.1159 2.1159 2.3339 2.3339 2.4976 2.4976 2.9506 2.9506 2.9896 2.9896 3.0439 3.0439 3.2749 3.2749 5.5689 5.5689 5.7238 5.7238 5.7965 5.7965 5.9194 5.9194 5.9933 5.9933 6.0731 6.0731 6.1657 6.1657 6.2095 6.2095 6.2841 6.2841 6.3694 6.3694 6.5385 6.5385 6.6116 6.6116 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 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 the Fermi energy is 4.3458 ev ! total energy = -418.57760130 Ry Harris-Foulkes estimate = -418.57760131 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -78.83212606 Ry hartree contribution = 84.75543343 Ry xc contribution = -101.36341189 Ry ewald contribution = -323.13749679 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file S.save init_run : 7.40s CPU 7.59s WALL ( 1 calls) electrons : 294.75s CPU 296.09s WALL ( 1 calls) Called by init_run: wfcinit : 7.03s CPU 7.15s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 260.90s CPU 262.03s WALL ( 11 calls) sum_band : 31.53s CPU 31.69s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.09s WALL ( 11 calls) newd : 2.22s CPU 2.25s WALL ( 11 calls) mix_rho : 0.09s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.32s WALL ( 322 calls) cegterg : 254.44s CPU 255.47s WALL ( 154 calls) Called by sum_band: sum_band:bec : 3.76s CPU 3.76s WALL ( 154 calls) addusdens : 0.44s CPU 0.45s WALL ( 11 calls) Called by *egterg: h_psi : 159.61s CPU 160.55s WALL ( 690 calls) s_psi : 14.72s CPU 14.76s WALL ( 690 calls) g_psi : 0.11s CPU 0.11s WALL ( 522 calls) cdiaghg : 67.92s CPU 68.10s WALL ( 662 calls) cegterg:over : 7.94s CPU 7.98s WALL ( 522 calls) cegterg:upda : 4.36s CPU 4.27s WALL ( 522 calls) cegterg:last : 1.66s CPU 1.67s WALL ( 154 calls) cdiaghg:chol : 1.96s CPU 2.00s WALL ( 662 calls) cdiaghg:inve : 1.70s CPU 1.66s WALL ( 662 calls) cdiaghg:para : 5.03s CPU 5.08s WALL ( 1324 calls) Called by h_psi: h_psi:vloc : 134.92s CPU 135.91s WALL ( 690 calls) h_psi:vnl : 24.54s CPU 24.51s WALL ( 690 calls) add_vuspsi : 11.86s CPU 11.83s WALL ( 690 calls) General routines calbec : 17.16s CPU 17.19s WALL ( 844 calls) fft : 0.43s CPU 0.43s WALL ( 335 calls) ffts : 0.07s CPU 0.07s WALL ( 88 calls) fftw : 155.02s CPU 156.20s WALL ( 292996 calls) interpolate : 0.15s CPU 0.16s WALL ( 88 calls) Parallel routines fft_scatter : 133.67s CPU 134.45s WALL ( 293419 calls) PWSCF : 5m15.51s CPU 5m18.88s WALL This run was terminated on: 10: 0:31 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=