Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:21:37 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 79 21 5850 5730 811 Max 81 80 22 5857 5749 818 Sum 2897 2857 783 210685 206581 29319 bravais-lattice index = 14 lattice parameter (alat) = 9.5539 a.u. unit-cell volume = 2137.7138 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 9.553888 celldm(2)= 1.227288 celldm(3)= 1.997389 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.227288 0.000000 ) a(3) = ( 0.000000 0.000000 1.997389 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.814805 -0.000000 ) b(3) = ( 0.000000 0.000000 0.500654 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 O 6.00 15.99940 O( 1.00) Mn 15.00 54.93800 Mn( 1.00) P 5.00 30.97380 P( 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6136440 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9986945 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6136440 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( -0.5000000 ) 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 ) ( -0.9986945 ) 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 =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6136440 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9986945 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6136440 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) ( -0.5000000 ) 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 ) ( -0.9986945 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1668845), wk = 0.0555556 k( 3) = ( 0.0000000 0.2716016 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2716016 0.1668845), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1668845), wk = 0.1111111 k( 7) = ( 0.2500000 0.2716016 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2716016 0.1668845), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1668845), wk = 0.0555556 k( 11) = ( -0.5000000 0.2716016 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2716016 0.1668845), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 210685 G-vectors FFT dimensions: ( 60, 72, 120) Smooth grid: 206581 G-vectors FFT dimensions: ( 60, 72, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.67 Mb ( 1444, 212) NL pseudopotentials 5.46 Mb ( 722, 496) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.04 Mb ( 5855) G-vector shells 0.02 Mb ( 2968) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 18.68 Mb ( 1444, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 3.21 Mb ( 496, 2, 212) Arrays for rho mixing 2.11 Mb ( 17280, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 175.99726, renormalised to 176.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 10.8 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 47.9 secs total energy = -1389.45295953 Ry Harris-Foulkes estimate = -1396.52779110 Ry estimated scf accuracy < 9.14874688 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-03, avg # of iterations = 3.8 total cpu time spent up to now is 86.6 secs total energy = -1381.61859048 Ry Harris-Foulkes estimate = -1410.17936039 Ry estimated scf accuracy < 112.59692003 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-03, avg # of iterations = 3.3 total cpu time spent up to now is 116.6 secs total energy = -1394.05263915 Ry Harris-Foulkes estimate = -1395.53719421 Ry estimated scf accuracy < 5.28692109 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-03, avg # of iterations = 2.2 total cpu time spent up to now is 138.9 secs total energy = -1394.31571279 Ry Harris-Foulkes estimate = -1394.48077019 Ry estimated scf accuracy < 1.14666122 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-04, avg # of iterations = 3.8 total cpu time spent up to now is 169.0 secs total energy = -1394.44091556 Ry Harris-Foulkes estimate = -1394.61315157 Ry estimated scf accuracy < 0.84674706 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-04, avg # of iterations = 2.0 total cpu time spent up to now is 190.9 secs total energy = -1394.49090805 Ry Harris-Foulkes estimate = -1394.51585324 Ry estimated scf accuracy < 0.13698325 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-05, avg # of iterations = 6.8 total cpu time spent up to now is 218.3 secs total energy = -1394.48109716 Ry Harris-Foulkes estimate = -1394.50288009 Ry estimated scf accuracy < 0.05667552 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-05, avg # of iterations = 5.0 total cpu time spent up to now is 252.8 secs total energy = -1394.49584240 Ry Harris-Foulkes estimate = -1394.49869670 Ry estimated scf accuracy < 0.01871958 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 1.5 total cpu time spent up to now is 274.2 secs total energy = -1394.49571506 Ry Harris-Foulkes estimate = -1394.49719773 Ry estimated scf accuracy < 0.00794966 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-06, avg # of iterations = 2.1 total cpu time spent up to now is 295.5 secs total energy = -1394.49481379 Ry Harris-Foulkes estimate = -1394.49625653 Ry estimated scf accuracy < 0.00389167 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-06, avg # of iterations = 5.2 total cpu time spent up to now is 325.2 secs total energy = -1394.49517185 Ry Harris-Foulkes estimate = -1394.49547046 Ry estimated scf accuracy < 0.00114552 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-07, avg # of iterations = 3.2 total cpu time spent up to now is 350.1 secs total energy = -1394.49528296 Ry Harris-Foulkes estimate = -1394.49535322 Ry estimated scf accuracy < 0.00013913 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-08, avg # of iterations = 4.0 total cpu time spent up to now is 389.6 secs total energy = -1394.49531920 Ry Harris-Foulkes estimate = -1394.49547855 Ry estimated scf accuracy < 0.00048779 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-08, avg # of iterations = 5.2 total cpu time spent up to now is 420.5 secs total energy = -1394.49536248 Ry Harris-Foulkes estimate = -1394.49537096 Ry estimated scf accuracy < 0.00002344 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.8 total cpu time spent up to now is 447.8 secs total energy = -1394.49536857 Ry Harris-Foulkes estimate = -1394.49536984 Ry estimated scf accuracy < 0.00000467 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 3.8 total cpu time spent up to now is 478.2 secs total energy = -1394.49537014 Ry Harris-Foulkes estimate = -1394.49537045 Ry estimated scf accuracy < 0.00000120 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-10, avg # of iterations = 3.0 total cpu time spent up to now is 501.3 secs total energy = -1394.49537018 Ry Harris-Foulkes estimate = -1394.49537031 Ry estimated scf accuracy < 0.00000066 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-10, avg # of iterations = 2.4 total cpu time spent up to now is 524.4 secs total energy = -1394.49537027 Ry Harris-Foulkes estimate = -1394.49537028 Ry estimated scf accuracy < 0.00000005 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-11, avg # of iterations = 3.8 total cpu time spent up to now is 560.5 secs total energy = -1394.49537028 Ry Harris-Foulkes estimate = -1394.49537029 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-12, avg # of iterations = 1.2 total cpu time spent up to now is 580.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25813 PWs) bands (ev): -73.9828 -73.9828 -73.9826 -73.9826 -73.9803 -73.9803 -73.9791 -73.9791 -43.7525 -43.7525 -43.7525 -43.7525 -43.7515 -43.7515 -43.7515 -43.7515 -42.6311 -42.6311 -42.6311 -42.6311 -42.6300 -42.6300 -42.6300 -42.6300 -42.3848 -42.3848 -42.3848 -42.3848 -42.3839 -42.3839 -42.3839 -42.3839 -16.5288 -16.5288 -16.2913 -16.2913 -16.2862 -16.2862 -16.1567 -16.1567 -14.1525 -14.1525 -14.1494 -14.1494 -14.0836 -14.0836 -14.0590 -14.0590 -14.0510 -14.0510 -14.0199 -14.0199 -13.9244 -13.9244 -13.9033 -13.9033 -13.8511 -13.8511 -13.8478 -13.8478 -13.7886 -13.7886 -13.7065 -13.7065 -4.5368 -4.5368 -4.0646 -4.0646 -4.0598 -4.0598 -3.8302 -3.8302 -2.3722 -2.3722 -2.2670 -2.2670 -1.9907 -1.9907 -1.9435 -1.9435 -1.8398 -1.8398 -1.5081 -1.5081 -1.4623 -1.4623 -1.4577 -1.4577 -1.4258 -1.4258 -1.3427 -1.3427 -1.1897 -1.1897 -0.9719 -0.9719 -0.0548 -0.0548 -0.0099 -0.0099 0.4951 0.4951 0.4999 0.4999 0.6784 0.6784 0.6989 0.6989 0.7872 0.7872 0.8797 0.8797 1.0074 1.0074 1.0577 1.0577 1.2110 1.2110 1.4513 1.4513 1.4761 1.4761 1.5376 1.5376 1.5603 1.5603 1.8597 1.8597 1.8714 1.8714 1.8879 1.8879 1.8998 1.8998 1.9094 1.9094 1.9136 1.9136 2.1634 2.1634 2.2021 2.2021 2.5086 2.5086 2.5183 2.5183 2.6634 2.6634 2.6767 2.6767 2.8038 2.8038 2.9357 2.9357 3.0409 3.0409 3.2023 3.2023 3.3814 3.3814 5.0006 5.0006 5.0180 5.0180 5.0686 5.0686 5.1032 5.1032 5.1932 5.1932 5.2166 5.2166 5.2679 5.2679 5.2716 5.2716 5.2981 5.2981 5.3583 5.3583 5.4506 5.4506 5.4590 5.4590 5.5495 5.5495 5.6314 5.6314 6.0701 6.0701 6.0769 6.0769 6.2826 6.2826 6.8199 6.8199 6.9655 6.9655 7.1541 7.1541 9.2093 9.2093 11.2269 11.2269 11.2344 11.2344 12.1087 12.1087 12.2424 12.2424 12.3409 12.3409 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9969 0.9969 0.8807 0.8807 0.8485 0.8485 0.4455 0.4455 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1669 ( 25846 PWs) bands (ev): -73.9831 -73.9831 -73.9830 -73.9830 -73.9812 -73.9812 -73.9799 -73.9799 -43.7525 -43.7525 -43.7525 -43.7525 -43.7515 -43.7515 -43.7515 -43.7515 -42.6311 -42.6311 -42.6311 -42.6311 -42.6300 -42.6300 -42.6300 -42.6300 -42.3848 -42.3848 -42.3848 -42.3848 -42.3839 -42.3839 -42.3839 -42.3839 -16.4927 -16.4927 -16.3995 -16.3995 -16.2053 -16.2053 -16.1660 -16.1660 -14.1507 -14.1507 -14.1488 -14.1488 -14.0781 -14.0781 -14.0659 -14.0659 -14.0420 -14.0420 -14.0262 -14.0262 -13.9184 -13.9184 -13.9080 -13.9080 -13.8596 -13.8596 -13.8196 -13.8196 -13.7909 -13.7909 -13.7290 -13.7290 -4.4417 -4.4417 -4.2165 -4.2165 -3.9832 -3.9832 -3.8559 -3.8559 -2.3404 -2.3404 -2.2923 -2.2923 -1.9568 -1.9568 -1.9424 -1.9424 -1.7690 -1.7690 -1.5853 -1.5853 -1.5752 -1.5752 -1.5703 -1.5703 -1.3803 -1.3803 -1.3390 -1.3390 -1.0796 -1.0796 -0.9932 -0.9932 -0.0615 -0.0615 -0.0385 -0.0385 0.5370 0.5370 0.5815 0.5815 0.6245 0.6245 0.7741 0.7741 0.7902 0.7902 0.8417 0.8417 1.1181 1.1181 1.1494 1.1494 1.2099 1.2099 1.4757 1.4757 1.5222 1.5222 1.5457 1.5457 1.5685 1.5685 1.7204 1.7204 1.7531 1.7531 1.7973 1.7973 1.8538 1.8538 1.9025 1.9025 1.9776 1.9776 2.1137 2.1137 2.3995 2.3995 2.5189 2.5189 2.5954 2.5954 2.6101 2.6101 2.6383 2.6383 2.7876 2.7876 2.8277 2.8277 3.0124 3.0124 3.1874 3.1874 3.3725 3.3725 5.0240 5.0240 5.0438 5.0438 5.0610 5.0610 5.1172 5.1172 5.1662 5.1662 5.2047 5.2047 5.2338 5.2338 5.2718 5.2718 5.3503 5.3503 5.3706 5.3706 5.4191 5.4191 5.4394 5.4394 5.5583 5.5583 5.6023 5.6023 6.0703 6.0703 6.0749 6.0749 6.3989 6.3989 6.6504 6.6504 7.0625 7.0625 7.1396 7.1396 9.5355 9.5355 10.3284 10.3284 11.8728 11.8728 12.0791 12.0791 12.3795 12.3795 12.4511 12.4511 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9987 0.9987 0.9891 0.9891 0.8471 0.8471 0.0170 0.0170 0.0039 0.0039 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2716-0.0000 ( 25836 PWs) bands (ev): -73.9822 -73.9822 -73.9817 -73.9817 -73.9816 -73.9816 -73.9806 -73.9806 -43.7523 -43.7523 -43.7522 -43.7522 -43.7518 -43.7518 -43.7517 -43.7517 -42.6308 -42.6308 -42.6308 -42.6308 -42.6303 -42.6303 -42.6303 -42.6303 -42.3847 -42.3847 -42.3845 -42.3845 -42.3842 -42.3842 -42.3841 -42.3841 -16.4330 -16.4330 -16.2716 -16.2716 -16.2686 -16.2686 -16.2451 -16.2451 -14.2058 -14.2058 -14.1687 -14.1687 -14.1618 -14.1618 -14.0592 -14.0592 -14.0134 -14.0134 -14.0102 -14.0102 -13.9562 -13.9562 -13.9512 -13.9512 -13.8060 -13.8060 -13.8008 -13.8008 -13.7702 -13.7702 -13.7286 -13.7286 -4.3893 -4.3893 -4.1496 -4.1496 -3.9362 -3.9362 -3.8072 -3.8072 -2.2164 -2.2164 -2.1424 -2.1424 -1.9945 -1.9945 -1.9758 -1.9758 -1.6356 -1.6356 -1.4907 -1.4907 -1.4654 -1.4654 -1.4407 -1.4407 -1.4055 -1.4055 -1.2782 -1.2782 -1.1709 -1.1709 -1.1352 -1.1352 0.0471 0.0471 0.0754 0.0754 0.1709 0.1709 0.4564 0.4564 0.4888 0.4888 0.5018 0.5018 0.6831 0.6831 0.9597 0.9597 0.9982 0.9982 1.0569 1.0569 1.0950 1.0950 1.1909 1.1909 1.4082 1.4082 1.4718 1.4718 1.6302 1.6302 1.7490 1.7490 1.7650 1.7650 1.8328 1.8328 2.0067 2.0067 2.1006 2.1006 2.2214 2.2214 2.2576 2.2576 2.2621 2.2621 2.5543 2.5543 2.5703 2.5703 2.6525 2.6525 2.6780 2.6780 2.7087 2.7087 2.8113 2.8113 2.8897 2.8897 3.1409 3.1409 3.2398 3.2398 4.9701 4.9701 5.0134 5.0134 5.0433 5.0433 5.0862 5.0862 5.0995 5.0995 5.1787 5.1787 5.1993 5.1993 5.2317 5.2317 5.2485 5.2485 5.2745 5.2745 5.3551 5.3551 5.4465 5.4465 5.6433 5.6433 5.6816 5.6816 5.7878 5.7878 5.8229 5.8229 6.7745 6.7745 7.1299 7.1299 7.2029 7.2029 7.2239 7.2239 9.8859 9.8859 11.3207 11.3207 11.5006 11.5006 11.5074 11.5074 12.4813 12.4813 12.6128 12.6129 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9991 0.9991 0.9906 0.9906 0.9685 0.9685 0.8194 0.8194 0.0120 0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2716 0.1669 ( 25828 PWs) bands (ev): -73.9824 -73.9824 -73.9819 -73.9819 -73.9807 -73.9807 -73.9806 -73.9806 -43.7523 -43.7523 -43.7522 -43.7522 -43.7518 -43.7518 -43.7517 -43.7517 -42.6308 -42.6308 -42.6308 -42.6308 -42.6303 -42.6303 -42.6302 -42.6302 -42.3847 -42.3847 -42.3845 -42.3845 -42.3842 -42.3842 -42.3841 -42.3841 -16.4051 -16.4051 -16.3375 -16.3375 -16.2396 -16.2396 -16.2383 -16.2383 -14.1971 -14.1971 -14.1732 -14.1732 -14.1351 -14.1351 -14.0850 -14.0850 -14.0049 -14.0049 -13.9936 -13.9936 -13.9700 -13.9700 -13.9609 -13.9609 -13.7996 -13.7996 -13.7830 -13.7830 -13.7818 -13.7818 -13.7466 -13.7466 -4.2919 -4.2919 -4.0716 -4.0716 -4.0597 -4.0597 -3.8835 -3.8835 -2.1756 -2.1756 -2.1447 -2.1447 -1.9623 -1.9623 -1.9514 -1.9514 -1.6213 -1.6213 -1.5510 -1.5510 -1.5358 -1.5358 -1.5225 -1.5225 -1.3615 -1.3615 -1.2984 -1.2984 -1.1461 -1.1461 -1.1347 -1.1347 0.0529 0.0529 0.0632 0.0632 0.2453 0.2453 0.3683 0.3683 0.5014 0.5014 0.6386 0.6386 0.7398 0.7398 0.9565 0.9565 1.0322 1.0322 1.0537 1.0537 1.1272 1.1272 1.3162 1.3162 1.3564 1.3564 1.4639 1.4639 1.5129 1.5129 1.5772 1.5772 1.8484 1.8484 1.9144 1.9144 1.9507 1.9507 2.0573 2.0573 2.2394 2.2394 2.2652 2.2652 2.3105 2.3105 2.4937 2.4937 2.5444 2.5444 2.6016 2.6016 2.7202 2.7202 2.8006 2.8006 2.8074 2.8074 2.9427 2.9427 3.0397 3.0397 3.1516 3.1516 4.9784 4.9784 5.0037 5.0037 5.0557 5.0557 5.0751 5.0751 5.1427 5.1427 5.1885 5.1885 5.2197 5.2197 5.2337 5.2337 5.2543 5.2543 5.2994 5.2994 5.3196 5.3196 5.4127 5.4127 5.6328 5.6328 5.6708 5.6708 5.7961 5.7961 5.8296 5.8296 6.8618 6.8618 7.0309 7.0309 7.2354 7.2354 7.2405 7.2405 10.1370 10.1370 10.7773 10.7773 11.4322 11.4322 11.6846 11.6846 12.5054 12.5054 12.6351 12.6351 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9961 0.9961 0.9891 0.9891 0.9526 0.9526 0.4218 0.4218 0.1419 0.1419 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 25849 PWs) bands (ev): -73.9830 -73.9830 -73.9819 -73.9819 -73.9814 -73.9814 -73.9811 -73.9811 -43.7524 -43.7524 -43.7523 -43.7523 -43.7517 -43.7517 -43.7517 -43.7517 -42.6309 -42.6309 -42.6309 -42.6309 -42.6302 -42.6302 -42.6302 -42.6302 -42.3847 -42.3847 -42.3846 -42.3846 -42.3841 -42.3841 -42.3841 -42.3841 -16.4745 -16.4745 -16.3028 -16.3028 -16.2455 -16.2455 -16.1520 -16.1520 -14.1896 -14.1896 -14.1838 -14.1838 -14.0714 -14.0714 -14.0592 -14.0592 -14.0367 -14.0367 -14.0302 -14.0302 -13.9464 -13.9464 -13.9263 -13.9263 -13.8783 -13.8783 -13.8690 -13.8690 -13.7817 -13.7817 -13.7278 -13.7278 -4.4412 -4.4412 -4.0803 -4.0803 -4.0668 -4.0668 -3.8871 -3.8871 -2.1889 -2.1889 -2.1049 -2.1049 -1.9369 -1.9369 -1.8095 -1.8095 -1.8006 -1.8006 -1.6113 -1.6113 -1.5365 -1.5365 -1.3978 -1.3978 -1.3664 -1.3664 -1.2032 -1.2032 -1.1557 -1.1557 -1.0553 -1.0553 -0.0480 -0.0480 0.0015 0.0015 0.4443 0.4443 0.5170 0.5170 0.5507 0.5507 0.6760 0.6760 0.7855 0.7855 0.7900 0.7900 0.9221 0.9221 0.9452 0.9452 1.1358 1.1358 1.3789 1.3789 1.4463 1.4463 1.4491 1.4491 1.5495 1.5495 1.7067 1.7067 1.8049 1.8049 1.8484 1.8484 1.9032 1.9032 2.0518 2.0518 2.1132 2.1132 2.1733 2.1733 2.3611 2.3611 2.4012 2.4012 2.4563 2.4563 2.5969 2.5969 2.6450 2.6450 2.8775 2.8775 2.9592 2.9592 3.0871 3.0871 3.2445 3.2445 3.3071 3.3071 4.9561 4.9561 4.9663 4.9663 5.0303 5.0303 5.0827 5.0827 5.1564 5.1564 5.1982 5.1982 5.2704 5.2704 5.3091 5.3091 5.3152 5.3152 5.4082 5.4082 5.4349 5.4349 5.4653 5.4653 5.5941 5.5941 5.6866 5.6866 5.9634 5.9634 6.0142 6.0142 6.3740 6.3740 6.7222 6.7222 6.9792 6.9792 7.1066 7.1066 9.8202 9.8202 11.4479 11.4479 11.4598 11.4598 12.0530 12.0530 12.1705 12.1705 12.2568 12.2568 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.8597 0.8597 0.2625 0.2625 0.1856 0.1856 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.1669 ( 25846 PWs) bands (ev): -73.9829 -73.9829 -73.9825 -73.9825 -73.9816 -73.9816 -73.9802 -73.9802 -43.7524 -43.7524 -43.7524 -43.7524 -43.7517 -43.7517 -43.7516 -43.7516 -42.6309 -42.6309 -42.6309 -42.6309 -42.6302 -42.6302 -42.6302 -42.6302 -42.3847 -42.3847 -42.3847 -42.3847 -42.3841 -42.3841 -42.3841 -42.3841 -16.4453 -16.4453 -16.3707 -16.3707 -16.1972 -16.1972 -16.1617 -16.1617 -14.1891 -14.1891 -14.1772 -14.1772 -14.0720 -14.0720 -14.0544 -14.0544 -14.0517 -14.0517 -14.0427 -14.0427 -13.9405 -13.9405 -13.9306 -13.9306 -13.8656 -13.8656 -13.8263 -13.8263 -13.8004 -13.8004 -13.7501 -13.7501 -4.3684 -4.3684 -4.1962 -4.1962 -4.0084 -4.0084 -3.9109 -3.9109 -2.1779 -2.1779 -2.1415 -2.1415 -1.9036 -1.9036 -1.8484 -1.8484 -1.7472 -1.7472 -1.5848 -1.5848 -1.5083 -1.5083 -1.4487 -1.4487 -1.3247 -1.3247 -1.2103 -1.2103 -1.2050 -1.2050 -1.0929 -1.0929 -0.0546 -0.0546 -0.0288 -0.0288 0.5218 0.5218 0.5498 0.5498 0.5885 0.5885 0.6276 0.6276 0.8279 0.8279 0.9132 0.9132 0.9301 0.9301 0.9442 0.9442 1.0156 1.0156 1.2991 1.2991 1.4960 1.4960 1.5450 1.5450 1.5861 1.5861 1.7103 1.7103 1.7462 1.7462 1.7490 1.7490 1.8015 1.8015 1.9033 1.9033 2.1327 2.1327 2.1581 2.1581 2.4767 2.4767 2.5547 2.5547 2.5600 2.5600 2.5953 2.5953 2.6607 2.6607 2.8116 2.8116 2.9021 2.9021 3.0127 3.0127 3.2320 3.2320 3.3406 3.3406 4.9715 4.9715 4.9749 4.9749 5.0723 5.0723 5.1097 5.1097 5.1427 5.1427 5.1783 5.1783 5.2516 5.2516 5.2650 5.2650 5.3242 5.3242 5.4035 5.4035 5.4130 5.4130 5.4484 5.4484 5.6179 5.6179 5.6645 5.6645 5.9804 5.9804 6.0041 6.0041 6.4674 6.4674 6.6391 6.6391 7.0155 7.0155 7.0809 7.0809 10.0942 10.0942 10.7482 10.7482 11.8838 11.8838 12.0554 12.0554 12.2583 12.2583 12.3915 12.3915 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9607 0.9607 0.9012 0.9012 0.1052 0.1052 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2716-0.0000 ( 25815 PWs) bands (ev): -73.9820 -73.9820 -73.9815 -73.9815 -73.9808 -73.9808 -73.9803 -73.9803 -43.7522 -43.7522 -43.7521 -43.7521 -43.7519 -43.7519 -43.7518 -43.7518 -42.6307 -42.6307 -42.6307 -42.6307 -42.6304 -42.6304 -42.6303 -42.6303 -42.3846 -42.3846 -42.3845 -42.3845 -42.3842 -42.3842 -42.3841 -42.3841 -16.3876 -16.3876 -16.2706 -16.2706 -16.2409 -16.2409 -16.2240 -16.2240 -14.2359 -14.2359 -14.2271 -14.2271 -14.1316 -14.1316 -14.0626 -14.0626 -14.0489 -14.0489 -14.0240 -14.0240 -13.9869 -13.9869 -13.9383 -13.9383 -13.8150 -13.8150 -13.8117 -13.8117 -13.7740 -13.7740 -13.7466 -13.7466 -4.3037 -4.3037 -4.1144 -4.1144 -3.9551 -3.9551 -3.8611 -3.8611 -2.0626 -2.0626 -2.0078 -2.0078 -1.9147 -1.9147 -1.8475 -1.8475 -1.6361 -1.6361 -1.6080 -1.6080 -1.4865 -1.4865 -1.3559 -1.3559 -1.3117 -1.3117 -1.2037 -1.2037 -1.1643 -1.1643 -1.1564 -1.1564 -0.0589 -0.0589 0.0955 0.0955 0.1044 0.1044 0.3889 0.3889 0.4999 0.4999 0.5064 0.5064 0.7118 0.7118 0.8187 0.8187 0.8686 0.8686 1.0011 1.0011 1.2319 1.2319 1.2341 1.2341 1.2958 1.2958 1.4303 1.4303 1.6209 1.6209 1.7004 1.7004 1.7639 1.7639 1.8316 1.8316 1.8747 1.8747 1.9919 1.9919 2.2458 2.2458 2.3236 2.3236 2.3606 2.3606 2.4096 2.4096 2.5354 2.5354 2.6162 2.6162 2.6500 2.6500 2.8153 2.8153 2.8458 2.8458 2.8969 2.8969 3.1133 3.1133 3.2233 3.2233 4.9970 4.9970 5.0211 5.0211 5.0615 5.0615 5.0948 5.0948 5.1327 5.1327 5.1985 5.1985 5.2539 5.2539 5.2811 5.2811 5.2927 5.2927 5.3273 5.3273 5.3790 5.3790 5.4728 5.4728 5.5526 5.5526 5.6019 5.6019 5.6802 5.6802 5.7425 5.7425 6.8239 6.8239 7.0551 7.0551 7.1849 7.1849 7.2071 7.2071 10.4124 10.4124 11.5637 11.5637 11.7496 11.7496 11.7822 11.7822 12.3881 12.3881 12.4098 12.4098 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9537 0.9537 0.7363 0.7363 0.5443 0.5443 0.0857 0.0857 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2716 0.1669 ( 25822 PWs) bands (ev): -73.9820 -73.9820 -73.9816 -73.9816 -73.9809 -73.9809 -73.9805 -73.9805 -43.7522 -43.7522 -43.7521 -43.7521 -43.7519 -43.7519 -43.7518 -43.7518 -42.6308 -42.6308 -42.6307 -42.6307 -42.6304 -42.6304 -42.6303 -42.6303 -42.3846 -42.3846 -42.3845 -42.3845 -42.3842 -42.3842 -42.3841 -42.3841 -16.3656 -16.3656 -16.3129 -16.3129 -16.2242 -16.2242 -16.2215 -16.2215 -14.2287 -14.2287 -14.2092 -14.2092 -14.1492 -14.1492 -14.1133 -14.1133 -14.0070 -14.0070 -14.0030 -14.0030 -13.9851 -13.9851 -13.9526 -13.9526 -13.8088 -13.8088 -13.8019 -13.8019 -13.7814 -13.7814 -13.7618 -13.7618 -4.2303 -4.2303 -4.0718 -4.0718 -4.0364 -4.0364 -3.9162 -3.9162 -2.0478 -2.0478 -2.0206 -2.0206 -1.8871 -1.8871 -1.8504 -1.8504 -1.6319 -1.6319 -1.5250 -1.5250 -1.5014 -1.5014 -1.4061 -1.4061 -1.3308 -1.3308 -1.2241 -1.2241 -1.1829 -1.1829 -1.1481 -1.1481 -0.0339 -0.0339 0.0274 0.0274 0.1847 0.1847 0.2966 0.2966 0.5530 0.5530 0.6201 0.6201 0.7356 0.7356 0.8117 0.8117 0.8732 0.8732 1.0458 1.0458 1.0831 1.0831 1.1790 1.1790 1.3913 1.3913 1.4823 1.4823 1.5378 1.5378 1.5911 1.5911 1.7536 1.7536 1.7852 1.7852 1.9151 1.9151 1.9636 1.9636 2.3051 2.3051 2.3648 2.3648 2.4030 2.4030 2.4531 2.4531 2.5568 2.5568 2.5963 2.5963 2.6938 2.6938 2.7515 2.7515 2.8782 2.8782 2.9373 2.9373 3.0790 3.0790 3.1479 3.1479 5.0078 5.0078 5.0269 5.0269 5.0553 5.0553 5.0795 5.0795 5.1706 5.1706 5.1981 5.1981 5.2517 5.2517 5.2764 5.2764 5.3082 5.3082 5.3236 5.3236 5.3638 5.3638 5.4418 5.4418 5.5423 5.5423 5.5822 5.5822 5.7028 5.7028 5.7423 5.7423 6.8816 6.8816 6.9996 6.9996 7.1872 7.1872 7.2061 7.2061 10.6290 10.6290 11.1698 11.1698 11.6578 11.6578 11.8572 11.8572 12.4632 12.4632 12.4989 12.4990 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9992 0.9992 0.9603 0.9603 0.7980 0.7980 0.2760 0.2760 0.1094 0.1094 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 25740 PWs) bands (ev): -73.9801 -73.9801 -73.9801 -73.9801 -73.9794 -73.9794 -73.9794 -73.9794 -43.7520 -43.7520 -43.7520 -43.7520 -43.7520 -43.7520 -43.7520 -43.7520 -42.6305 -42.6305 -42.6305 -42.6305 -42.6305 -42.6305 -42.6305 -42.6305 -42.3843 -42.3843 -42.3843 -42.3843 -42.3843 -42.3843 -42.3843 -42.3843 -16.3668 -16.3668 -16.3668 -16.3668 -16.1753 -16.1753 -16.1753 -16.1753 -14.2211 -14.2211 -14.2211 -14.2211 -14.0778 -14.0778 -14.0778 -14.0778 -14.0015 -14.0015 -14.0015 -14.0015 -13.9815 -13.9815 -13.9815 -13.9815 -13.8883 -13.8883 -13.8883 -13.8883 -13.7624 -13.7624 -13.7624 -13.7624 -4.2173 -4.2173 -4.2173 -4.2173 -4.0187 -4.0187 -4.0187 -4.0187 -1.9795 -1.9795 -1.9795 -1.9795 -1.7108 -1.7108 -1.7108 -1.7108 -1.6642 -1.6642 -1.6642 -1.6642 -1.6522 -1.6522 -1.6522 -1.6522 -1.2620 -1.2620 -1.2620 -1.2620 -0.9081 -0.9081 -0.9081 -0.9081 0.1093 0.1093 0.1093 0.1093 0.2037 0.2037 0.2037 0.2037 0.6080 0.6080 0.6080 0.6080 0.7748 0.7748 0.7748 0.7748 0.8116 0.8116 0.8116 0.8116 1.0392 1.0392 1.0392 1.0392 1.5317 1.5317 1.5317 1.5317 1.5418 1.5418 1.5418 1.5418 1.7954 1.7954 1.7954 1.7954 1.8581 1.8581 1.8581 1.8581 2.2458 2.2458 2.2458 2.2458 2.4013 2.4013 2.4013 2.4013 2.6641 2.6641 2.6641 2.6641 2.7705 2.7705 2.7705 2.7705 2.9989 2.9989 2.9989 2.9989 3.2972 3.2972 3.2972 3.2972 4.9683 4.9683 4.9683 4.9683 5.0227 5.0227 5.0227 5.0227 5.1089 5.1089 5.1089 5.1089 5.3601 5.3601 5.3601 5.3601 5.4047 5.4047 5.4047 5.4047 5.4235 5.4235 5.4235 5.4235 5.7622 5.7622 5.7622 5.7622 5.8564 5.8564 5.8564 5.8564 6.5557 6.5557 6.5557 6.5557 7.0246 7.0246 7.0246 7.0246 11.0351 11.0351 11.0351 11.0351 11.8831 11.8831 11.8831 11.8831 12.3096 12.3097 12.3097 12.3097 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0084 0.0084 0.0084 0.0084 0.0003 0.0003 0.0003 0.0003 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1669 ( 25812 PWs) bands (ev): -73.9814 -73.9814 -73.9814 -73.9814 -73.9808 -73.9808 -73.9808 -73.9808 -43.7520 -43.7520 -43.7520 -43.7520 -43.7520 -43.7520 -43.7520 -43.7520 -42.6306 -42.6306 -42.6306 -42.6306 -42.6305 -42.6305 -42.6305 -42.6305 -42.3844 -42.3844 -42.3844 -42.3844 -42.3843 -42.3843 -42.3843 -42.3843 -16.3667 -16.3667 -16.3667 -16.3667 -16.1754 -16.1754 -16.1754 -16.1754 -14.2176 -14.2176 -14.2176 -14.2176 -14.0938 -14.0938 -14.0938 -14.0938 -14.0014 -14.0014 -14.0014 -14.0014 -13.9816 -13.9816 -13.9816 -13.9816 -13.8548 -13.8548 -13.8548 -13.8548 -13.7835 -13.7835 -13.7835 -13.7835 -4.1976 -4.1976 -4.1976 -4.1976 -4.0460 -4.0460 -4.0460 -4.0460 -1.9566 -1.9566 -1.9566 -1.9566 -1.8678 -1.8678 -1.8678 -1.8678 -1.6444 -1.6444 -1.6444 -1.6444 -1.3885 -1.3885 -1.3885 -1.3885 -1.2734 -1.2734 -1.2734 -1.2734 -1.0592 -1.0592 -1.0592 -1.0592 0.0970 0.0970 0.0970 0.0970 0.2387 0.2387 0.2387 0.2387 0.6140 0.6140 0.6140 0.6140 0.7960 0.7960 0.7960 0.7960 0.8481 0.8481 0.8481 0.8481 1.0034 1.0034 1.0034 1.0034 1.5214 1.5214 1.5214 1.5214 1.5582 1.5582 1.5582 1.5582 1.6457 1.6457 1.6457 1.6457 1.8467 1.8467 1.8467 1.8467 2.2878 2.2878 2.2878 2.2878 2.4533 2.4533 2.4533 2.4533 2.6740 2.6740 2.6740 2.6740 2.7641 2.7641 2.7641 2.7641 3.0824 3.0824 3.0824 3.0824 3.2568 3.2568 3.2568 3.2568 4.9756 4.9756 4.9756 4.9756 5.0283 5.0283 5.0283 5.0283 5.1327 5.1327 5.1327 5.1327 5.3231 5.3231 5.3231 5.3231 5.3363 5.3363 5.3363 5.3363 5.4238 5.4238 5.4238 5.4238 5.7740 5.7740 5.7740 5.7740 5.8430 5.8430 5.8430 5.8430 6.5752 6.5752 6.5752 6.5752 7.0026 7.0026 7.0026 7.0026 11.0975 11.0975 11.0975 11.0975 11.8305 11.8305 11.8305 11.8305 12.3825 12.3825 12.3825 12.3825 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1129 0.1129 0.1129 0.1129 0.0462 0.0462 0.0462 0.0462 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2716 0.0000 ( 25822 PWs) bands (ev): -73.9816 -73.9816 -73.9816 -73.9816 -73.9808 -73.9808 -73.9808 -73.9808 -43.7521 -43.7521 -43.7520 -43.7520 -43.7520 -43.7520 -43.7520 -43.7520 -42.6306 -42.6306 -42.6306 -42.6306 -42.6304 -42.6304 -42.6304 -42.6304 -42.3845 -42.3845 -42.3845 -42.3845 -42.3842 -42.3842 -42.3842 -42.3842 -16.3053 -16.3053 -16.3050 -16.3050 -16.2074 -16.2074 -16.2070 -16.2070 -14.2666 -14.2666 -14.2665 -14.2665 -14.1202 -14.1202 -14.1196 -14.1196 -14.0505 -14.0505 -14.0496 -14.0496 -13.9587 -13.9587 -13.9585 -13.9585 -13.8222 -13.8222 -13.8211 -13.8211 -13.7715 -13.7715 -13.7706 -13.7706 -4.1264 -4.1264 -4.1252 -4.1252 -3.9735 -3.9735 -3.9722 -3.9722 -1.9059 -1.9059 -1.9048 -1.9048 -1.7111 -1.7111 -1.7103 -1.7103 -1.6308 -1.6308 -1.6301 -1.6301 -1.5185 -1.5185 -1.5163 -1.5163 -1.3209 -1.3209 -1.3206 -1.3206 -0.9081 -0.9081 -0.9080 -0.9080 -0.0859 -0.0859 -0.0850 -0.0850 0.2026 0.2026 0.2047 0.2047 0.6385 0.6385 0.6395 0.6395 0.7228 0.7228 0.7266 0.7266 0.8080 0.8080 0.8088 0.8088 0.9629 0.9629 0.9630 0.9630 1.5209 1.5209 1.5218 1.5218 1.5616 1.5616 1.5654 1.5654 1.7307 1.7307 1.7343 1.7343 1.8463 1.8463 1.8498 1.8498 2.3166 2.3166 2.3173 2.3173 2.4074 2.4074 2.4105 2.4105 2.4468 2.4468 2.4492 2.4492 2.8224 2.8224 2.8252 2.8252 3.0312 3.0312 3.0343 3.0343 3.0923 3.0923 3.0929 3.0929 5.0465 5.0465 5.0525 5.0525 5.1123 5.1123 5.1189 5.1189 5.1871 5.1871 5.1885 5.1885 5.3155 5.3155 5.3206 5.3206 5.3627 5.3627 5.3681 5.3681 5.4258 5.4258 5.4459 5.4459 5.4617 5.4617 5.4680 5.4680 5.5833 5.5833 5.6009 5.6009 6.9247 6.9247 6.9295 6.9295 7.1756 7.1756 7.1810 7.1810 11.4831 11.4831 11.4842 11.4842 12.0562 12.0562 12.0579 12.0579 12.3575 12.3575 12.3577 12.3577 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9996 0.9996 0.1828 0.1828 0.1329 0.1329 0.0069 0.0069 0.0046 0.0046 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2716 0.1669 ( 25810 PWs) bands (ev): -73.9813 -73.9813 -73.9813 -73.9813 -73.9806 -73.9806 -73.9806 -73.9806 -43.7520 -43.7520 -43.7520 -43.7520 -43.7520 -43.7520 -43.7520 -43.7520 -42.6306 -42.6306 -42.6306 -42.6306 -42.6304 -42.6304 -42.6304 -42.6304 -42.3845 -42.3845 -42.3845 -42.3845 -42.3842 -42.3842 -42.3842 -42.3842 -16.3052 -16.3052 -16.3050 -16.3050 -16.2073 -16.2073 -16.2071 -16.2071 -14.2546 -14.2546 -14.2546 -14.2546 -14.1625 -14.1625 -14.1624 -14.1624 -14.0066 -14.0066 -14.0061 -14.0061 -13.9677 -13.9677 -13.9674 -13.9674 -13.8168 -13.8168 -13.8160 -13.8160 -13.7807 -13.7807 -13.7800 -13.7800 -4.1017 -4.1017 -4.1007 -4.1007 -4.0065 -4.0065 -4.0055 -4.0055 -1.8909 -1.8909 -1.8899 -1.8899 -1.8199 -1.8199 -1.8193 -1.8193 -1.5568 -1.5568 -1.5562 -1.5562 -1.3864 -1.3864 -1.3833 -1.3833 -1.3020 -1.3020 -1.3003 -1.3003 -1.0313 -1.0313 -1.0312 -1.0312 -0.0427 -0.0427 -0.0423 -0.0423 0.1327 0.1327 0.1336 0.1336 0.6794 0.6794 0.6805 0.6805 0.7129 0.7129 0.7153 0.7153 0.8467 0.8467 0.8475 0.8475 0.9896 0.9896 0.9897 0.9897 1.4077 1.4077 1.4083 1.4083 1.4811 1.4811 1.4815 1.4815 1.7329 1.7329 1.7344 1.7344 1.8113 1.8113 1.8119 1.8119 2.4038 2.4038 2.4049 2.4049 2.4853 2.4853 2.4886 2.4886 2.5307 2.5307 2.5329 2.5329 2.7613 2.7613 2.7613 2.7613 3.0100 3.0100 3.0103 3.0103 3.1177 3.1177 3.1181 3.1181 5.0647 5.0647 5.0692 5.0692 5.1162 5.1162 5.1200 5.1200 5.1898 5.1898 5.1946 5.1946 5.2822 5.2822 5.2838 5.2838 5.3270 5.3270 5.3323 5.3323 5.4293 5.4293 5.4423 5.4423 5.4915 5.4915 5.4930 5.4930 5.5858 5.5858 5.5943 5.5943 6.9355 6.9355 6.9381 6.9381 7.1618 7.1618 7.1647 7.1647 11.5306 11.5306 11.5313 11.5313 11.9700 11.9700 11.9703 11.9703 12.4498 12.4498 12.4516 12.4516 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9994 0.9994 0.7204 0.7204 0.6959 0.6959 0.0872 0.0872 0.0609 0.0609 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2951 ev ! total energy = -1394.49537028 Ry Harris-Foulkes estimate = -1394.49537029 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -934.61833569 Ry hartree contribution = 536.94347696 Ry xc contribution = -227.36909618 Ry ewald contribution = -769.44878119 Ry smearing contrib. (-TS) = -0.00263418 Ry convergence has been achieved in 20 iterations Writing output data file MnPO4.save init_run : 13.95s CPU 9.25s WALL ( 1 calls) electrons : 777.28s CPU 570.09s WALL ( 1 calls) Called by init_run: wfcinit : 12.32s CPU 8.23s WALL ( 1 calls) potinit : 0.34s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 617.26s CPU 485.64s WALL ( 20 calls) sum_band : 147.20s CPU 76.75s WALL ( 20 calls) v_of_rho : 0.50s CPU 0.27s WALL ( 21 calls) v_h : 0.04s CPU 0.02s WALL ( 21 calls) v_xc : 0.46s CPU 0.25s WALL ( 21 calls) newd : 11.52s CPU 6.85s WALL ( 21 calls) mix_rho : 0.68s CPU 0.36s WALL ( 20 calls) Called by c_bands: init_us_2 : 3.63s CPU 1.91s WALL ( 492 calls) cegterg : 578.40s CPU 465.21s WALL ( 240 calls) Called by sum_band: sum_band:bec : 6.33s CPU 3.20s WALL ( 240 calls) addusdens : 5.36s CPU 3.67s WALL ( 20 calls) Called by *egterg: h_psi : 362.48s CPU 251.35s WALL ( 1096 calls) s_psi : 31.85s CPU 31.69s WALL ( 1096 calls) g_psi : 1.01s CPU 1.07s WALL ( 844 calls) cdiaghg : 88.99s CPU 90.34s WALL ( 1084 calls) cegterg:over : 33.22s CPU 33.18s WALL ( 844 calls) cegterg:upda : 29.92s CPU 30.44s WALL ( 844 calls) cegterg:last : 11.38s CPU 11.41s WALL ( 240 calls) cdiaghg:chol : 5.87s CPU 6.04s WALL ( 1084 calls) cdiaghg:inve : 4.60s CPU 4.62s WALL ( 1084 calls) cdiaghg:para : 8.56s CPU 8.64s WALL ( 2168 calls) Called by h_psi: h_psi:vloc : 290.55s CPU 180.28s WALL ( 1096 calls) h_psi:vnl : 68.05s CPU 68.19s WALL ( 1096 calls) add_vuspsi : 32.84s CPU 32.97s WALL ( 1096 calls) General routines calbec : 74.81s CPU 55.37s WALL ( 1336 calls) fft : 1.70s CPU 0.85s WALL ( 635 calls) ffts : 0.39s CPU 0.20s WALL ( 164 calls) fftw : 355.02s CPU 208.59s WALL ( 630328 calls) interpolate : 0.67s CPU 0.34s WALL ( 164 calls) Parallel routines fft_scatter : 119.18s CPU 83.38s WALL ( 631127 calls) PWSCF : 13m21.47s CPU 10m 9.52s WALL This run was terminated on: 1:31:47 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=