Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:12:39 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 32 9 2426 1145 178 Max 53 33 10 2433 1171 183 Sum 3799 2341 671 174971 83781 12903 bravais-lattice index = 14 lattice parameter (alat) = 11.1702 a.u. unit-cell volume = 1366.8980 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 11.170170 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.108867 celldm(5)= -0.108867 celldm(6)= -0.108867 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.108867 0.994056 0.000000 ) a(3) = ( -0.108867 -0.121441 0.986610 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.109518 0.123825 ) b(2) = ( 0.000000 1.005979 0.123825 ) b(3) = ( 0.000000 0.000000 1.013571 ) 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 PseudoPot. # 2 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. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Mg 10.00 24.30500 Mg( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2533928), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5067856), wk = 0.0156250 k( 4) = ( 0.0000000 0.2514948 0.0309562), wk = 0.0312500 k( 5) = ( 0.0000000 0.2514948 0.2843490), wk = 0.0312500 k( 6) = ( 0.0000000 0.2514948 -0.4758294), wk = 0.0312500 k( 7) = ( 0.0000000 0.2514948 -0.2224366), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5029896 -0.0619124), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5029896 0.1914804), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5029896 -0.5686980), wk = 0.0156250 k( 11) = ( 0.2500000 0.0273795 0.0309562), wk = 0.0312500 k( 12) = ( 0.2500000 0.0273795 0.2843490), wk = 0.0312500 k( 13) = ( 0.2500000 0.0273795 -0.4758294), wk = 0.0312500 k( 14) = ( 0.2500000 0.0273795 -0.2224366), wk = 0.0312500 k( 15) = ( 0.2500000 0.2788743 0.0619124), wk = 0.0312500 k( 16) = ( 0.2500000 0.2788743 0.3153052), wk = 0.0312500 k( 17) = ( 0.2500000 0.2788743 -0.4448733), wk = 0.0312500 k( 18) = ( 0.2500000 0.2788743 -0.1914804), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4756101 -0.0309562), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4756101 0.2224366), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4756101 -0.5377418), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4756101 -0.2843490), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2241153 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2241153 0.2533928), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2241153 -0.5067856), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2241153 -0.2533928), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0547589 -0.0619124), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0547589 0.1914804), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0547589 -0.5686980), wk = 0.0156250 k( 30) = ( -0.5000000 0.1967359 -0.0309562), wk = 0.0312500 k( 31) = ( -0.5000000 0.1967359 0.2224366), wk = 0.0312500 k( 32) = ( -0.5000000 0.1967359 -0.5377418), wk = 0.0312500 k( 33) = ( -0.5000000 0.1967359 -0.2843490), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5577485 -0.1238248), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5577485 0.1295681), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5577485 -0.6306104), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 174971 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 83781 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 298, 84) NL pseudopotentials 0.40 Mb ( 149, 174) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2433) G-vector shells 0.02 Mb ( 2196) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.53 Mb ( 298, 336) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.45 Mb ( 174, 2, 84) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 69.99904, renormalised to 70.00000 Starting wfc are 90 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 8.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 22.0 secs total energy = -435.86165407 Ry Harris-Foulkes estimate = -437.23442693 Ry estimated scf accuracy < 1.81518094 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-03, avg # of iterations = 4.0 total cpu time spent up to now is 40.5 secs total energy = -435.42881647 Ry Harris-Foulkes estimate = -440.75699742 Ry estimated scf accuracy < 22.97099508 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-03, avg # of iterations = 4.1 total cpu time spent up to now is 57.1 secs total energy = -436.49051269 Ry Harris-Foulkes estimate = -438.16458154 Ry estimated scf accuracy < 10.05127752 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-03, avg # of iterations = 3.2 total cpu time spent up to now is 69.5 secs total energy = -437.09631661 Ry Harris-Foulkes estimate = -437.21487330 Ry estimated scf accuracy < 3.72707614 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-03, avg # of iterations = 1.0 total cpu time spent up to now is 80.4 secs total energy = -437.07490304 Ry Harris-Foulkes estimate = -437.17842321 Ry estimated scf accuracy < 3.40525637 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-03, avg # of iterations = 1.0 total cpu time spent up to now is 91.3 secs total energy = -436.99895574 Ry Harris-Foulkes estimate = -437.19605516 Ry estimated scf accuracy < 4.29730524 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-03, avg # of iterations = 1.0 total cpu time spent up to now is 102.2 secs total energy = -437.10945934 Ry Harris-Foulkes estimate = -437.14028747 Ry estimated scf accuracy < 0.56464643 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-04, avg # of iterations = 1.6 total cpu time spent up to now is 113.2 secs total energy = -437.08336192 Ry Harris-Foulkes estimate = -437.17382333 Ry estimated scf accuracy < 2.06133058 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-04, avg # of iterations = 1.4 total cpu time spent up to now is 124.2 secs total energy = -437.13418211 Ry Harris-Foulkes estimate = -437.14855831 Ry estimated scf accuracy < 0.35329683 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-04, avg # of iterations = 1.8 total cpu time spent up to now is 135.4 secs total energy = -437.11226193 Ry Harris-Foulkes estimate = -437.18999016 Ry estimated scf accuracy < 1.87917906 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 146.3 secs total energy = -437.14385109 Ry Harris-Foulkes estimate = -437.15872568 Ry estimated scf accuracy < 0.31725092 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-04, avg # of iterations = 1.0 total cpu time spent up to now is 158.1 secs total energy = -437.15233261 Ry Harris-Foulkes estimate = -437.15834299 Ry estimated scf accuracy < 0.14780942 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 2.2 total cpu time spent up to now is 169.7 secs total energy = -437.15662303 Ry Harris-Foulkes estimate = -437.15904232 Ry estimated scf accuracy < 0.01951847 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-05, avg # of iterations = 4.8 total cpu time spent up to now is 184.7 secs total energy = -437.15978744 Ry Harris-Foulkes estimate = -437.16072253 Ry estimated scf accuracy < 0.00756123 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 1.6 total cpu time spent up to now is 195.7 secs total energy = -437.15727065 Ry Harris-Foulkes estimate = -437.16147269 Ry estimated scf accuracy < 0.08201147 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 1.0 total cpu time spent up to now is 206.6 secs total energy = -437.15671691 Ry Harris-Foulkes estimate = -437.16302084 Ry estimated scf accuracy < 0.16041780 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 1.0 total cpu time spent up to now is 217.6 secs total energy = -437.15745100 Ry Harris-Foulkes estimate = -437.16035745 Ry estimated scf accuracy < 0.00934324 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 4.5 total cpu time spent up to now is 232.2 secs total energy = -437.12904823 Ry Harris-Foulkes estimate = -437.19189894 Ry estimated scf accuracy < 1.58365352 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 2.1 total cpu time spent up to now is 243.5 secs total energy = -437.15559144 Ry Harris-Foulkes estimate = -437.16290105 Ry estimated scf accuracy < 0.15144834 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 1.9 total cpu time spent up to now is 255.0 secs total energy = -437.15899831 Ry Harris-Foulkes estimate = -437.15982192 Ry estimated scf accuracy < 0.00827521 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 1.0 total cpu time spent up to now is 266.7 secs total energy = -437.15687750 Ry Harris-Foulkes estimate = -437.16250488 Ry estimated scf accuracy < 0.17843532 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 1.0 total cpu time spent up to now is 277.6 secs total energy = -437.15891349 Ry Harris-Foulkes estimate = -437.16041529 Ry estimated scf accuracy < 0.04097506 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 1.0 total cpu time spent up to now is 288.6 secs total energy = -437.15968310 Ry Harris-Foulkes estimate = -437.15977186 Ry estimated scf accuracy < 0.00049647 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-07, avg # of iterations = 5.1 total cpu time spent up to now is 303.7 secs total energy = -437.15977253 Ry Harris-Foulkes estimate = -437.15981221 Ry estimated scf accuracy < 0.00018456 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 2.1 total cpu time spent up to now is 315.2 secs total energy = -437.15974332 Ry Harris-Foulkes estimate = -437.15984443 Ry estimated scf accuracy < 0.00176846 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 326.1 secs total energy = -437.15975761 Ry Harris-Foulkes estimate = -437.15984161 Ry estimated scf accuracy < 0.00212679 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 337.1 secs total energy = -437.15979044 Ry Harris-Foulkes estimate = -437.15981182 Ry estimated scf accuracy < 0.00022073 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 348.0 secs total energy = -437.15964080 Ry Harris-Foulkes estimate = -437.15996443 Ry estimated scf accuracy < 0.00862935 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 359.0 secs total energy = -437.15979284 Ry Harris-Foulkes estimate = -437.15981089 Ry estimated scf accuracy < 0.00032236 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 369.9 secs total energy = -437.15979788 Ry Harris-Foulkes estimate = -437.15980965 Ry estimated scf accuracy < 0.00018503 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 380.9 secs total energy = -437.15977574 Ry Harris-Foulkes estimate = -437.15983177 Ry estimated scf accuracy < 0.00168293 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 391.8 secs total energy = -437.15978526 Ry Harris-Foulkes estimate = -437.15982109 Ry estimated scf accuracy < 0.00084064 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 402.7 secs total energy = -437.15980337 Ry Harris-Foulkes estimate = -437.15980778 Ry estimated scf accuracy < 0.00006765 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-08, avg # of iterations = 1.0 total cpu time spent up to now is 413.7 secs total energy = -437.15980521 Ry Harris-Foulkes estimate = -437.15980624 Ry estimated scf accuracy < 0.00000412 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-09, avg # of iterations = 4.0 total cpu time spent up to now is 426.6 secs total energy = -437.15980588 Ry Harris-Foulkes estimate = -437.15980629 Ry estimated scf accuracy < 0.00000225 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-09, avg # of iterations = 2.2 total cpu time spent up to now is 438.0 secs total energy = -437.15980604 Ry Harris-Foulkes estimate = -437.15980624 Ry estimated scf accuracy < 0.00000441 Ry iteration # 37 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-09, avg # of iterations = 1.0 total cpu time spent up to now is 448.9 secs total energy = -437.15980581 Ry Harris-Foulkes estimate = -437.15980647 Ry estimated scf accuracy < 0.00000984 Ry iteration # 38 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-09, avg # of iterations = 1.0 total cpu time spent up to now is 460.7 secs total energy = -437.15980423 Ry Harris-Foulkes estimate = -437.15980809 Ry estimated scf accuracy < 0.00009919 Ry iteration # 39 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-09, avg # of iterations = 1.0 total cpu time spent up to now is 471.6 secs total energy = -437.15980585 Ry Harris-Foulkes estimate = -437.15980646 Ry estimated scf accuracy < 0.00001285 Ry iteration # 40 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-09, avg # of iterations = 1.0 total cpu time spent up to now is 482.6 secs total energy = -437.15980524 Ry Harris-Foulkes estimate = -437.15980725 Ry estimated scf accuracy < 0.00004627 Ry iteration # 41 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-09, avg # of iterations = 1.0 total cpu time spent up to now is 493.6 secs total energy = -437.15980581 Ry Harris-Foulkes estimate = -437.15980669 Ry estimated scf accuracy < 0.00002570 Ry iteration # 42 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-09, avg # of iterations = 1.0 total cpu time spent up to now is 504.6 secs total energy = -437.15980626 Ry Harris-Foulkes estimate = -437.15980627 Ry estimated scf accuracy < 0.00000012 Ry iteration # 43 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 4.4 total cpu time spent up to now is 519.7 secs total energy = -437.15980627 Ry Harris-Foulkes estimate = -437.15980630 Ry estimated scf accuracy < 0.00000022 Ry iteration # 44 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 1.1 total cpu time spent up to now is 530.7 secs total energy = -437.15980627 Ry Harris-Foulkes estimate = -437.15980631 Ry estimated scf accuracy < 0.00000101 Ry iteration # 45 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 1.0 total cpu time spent up to now is 541.6 secs total energy = -437.15980628 Ry Harris-Foulkes estimate = -437.15980629 Ry estimated scf accuracy < 0.00000005 Ry iteration # 46 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-11, avg # of iterations = 1.0 total cpu time spent up to now is 552.5 secs total energy = -437.15980628 Ry Harris-Foulkes estimate = -437.15980629 Ry estimated scf accuracy < 0.00000014 Ry iteration # 47 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-11, avg # of iterations = 1.0 total cpu time spent up to now is 564.0 secs total energy = -437.15980628 Ry Harris-Foulkes estimate = -437.15980630 Ry estimated scf accuracy < 0.00000038 Ry iteration # 48 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-11, avg # of iterations = 1.0 total cpu time spent up to now is 574.9 secs total energy = -437.15980628 Ry Harris-Foulkes estimate = -437.15980630 Ry estimated scf accuracy < 0.00000036 Ry iteration # 49 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-11, avg # of iterations = 1.0 total cpu time spent up to now is 585.8 secs total energy = -437.15980625 Ry Harris-Foulkes estimate = -437.15980633 Ry estimated scf accuracy < 0.00000222 Ry iteration # 50 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-11, avg # of iterations = 1.0 total cpu time spent up to now is 596.7 secs total energy = -437.15980628 Ry Harris-Foulkes estimate = -437.15980629 Ry estimated scf accuracy < 0.00000015 Ry iteration # 51 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-11, avg # of iterations = 1.0 total cpu time spent up to now is 607.7 secs total energy = -437.15980628 Ry Harris-Foulkes estimate = -437.15980630 Ry estimated scf accuracy < 0.00000039 Ry iteration # 52 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-11, avg # of iterations = 1.0 total cpu time spent up to now is 618.7 secs total energy = -437.15980629 Ry Harris-Foulkes estimate = -437.15980629 Ry estimated scf accuracy < 0.00000005 Ry iteration # 53 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-11, avg # of iterations = 1.0 total cpu time spent up to now is 629.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10483 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7567 -23.7567 -20.3492 -20.3492 -20.3403 -20.3403 -17.9251 -17.9251 -17.3976 -17.3976 -17.3974 -17.3974 -17.3345 -17.3345 -17.2956 -17.2956 -17.2953 -17.2953 -10.8671 -10.8671 -7.2003 -7.2003 -7.1839 -7.1839 -7.1362 -7.1362 -4.5374 -4.5374 -4.5337 -4.5337 -3.9360 -3.9360 -3.6011 -3.6011 -3.6003 -3.6003 -3.4510 -3.4510 -3.2874 -3.2874 -3.2825 -3.2825 -2.9853 -2.9853 -2.7697 -2.7697 -2.7654 -2.7654 -2.4853 -2.4853 -2.2452 -2.2452 -2.2429 -2.2429 -2.2308 -2.2308 -2.1923 -2.1923 -2.1846 -2.1846 -1.9832 -1.9832 -1.8956 -1.8956 -1.8853 -1.8853 -1.8672 -1.8672 -1.7690 -1.7690 -1.7471 -1.7471 -1.6884 -1.6884 4.9492 4.9603 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 0.0612 0.0612 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 k = 0.0000 0.0000 0.2534 ( 10480 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7558 -23.7558 -20.3526 -20.3499 -20.3425 -20.3398 -17.8982 -17.8982 -17.4583 -17.4582 -17.3972 -17.3972 -17.3384 -17.3382 -17.2964 -17.2964 -17.2573 -17.2572 -10.8731 -10.8731 -7.2046 -7.1964 -7.1829 -7.1751 -7.1191 -7.1121 -4.5491 -4.5456 -4.5103 -4.5063 -4.0364 -4.0357 -3.6267 -3.6232 -3.4828 -3.4806 -3.3433 -3.3418 -3.2981 -3.2944 -3.1484 -3.1422 -2.9817 -2.9747 -2.9145 -2.9089 -2.7961 -2.7941 -2.5943 -2.5921 -2.3381 -2.3365 -2.2993 -2.2959 -2.2085 -2.2045 -2.1906 -2.1860 -2.1349 -2.1315 -2.0223 -2.0157 -1.9625 -1.9558 -1.8730 -1.8699 -1.8184 -1.8151 -1.8045 -1.7993 -1.7327 -1.7310 -1.5686 -1.5661 4.8424 4.8522 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 0.9998 0.9997 0.5364 0.4152 0.0141 0.0086 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 0.0000-0.5068 ( 10470 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7549 -23.7549 -20.3541 -20.3541 -20.3413 -20.3413 -17.8663 -17.8663 -17.5116 -17.5116 -17.3970 -17.3970 -17.3382 -17.3382 -17.2966 -17.2966 -17.2360 -17.2360 -10.8791 -10.8791 -7.2030 -7.2030 -7.1729 -7.1729 -7.0936 -7.0936 -4.5390 -4.5390 -4.5123 -4.5123 -4.0811 -4.0811 -3.5657 -3.5657 -3.4240 -3.4240 -3.3344 -3.3344 -3.2632 -3.2632 -3.1413 -3.1413 -2.9674 -2.9674 -2.8973 -2.8973 -2.7362 -2.7362 -2.6620 -2.6620 -2.5214 -2.5214 -2.3747 -2.3747 -2.2816 -2.2816 -2.1631 -2.1631 -2.0854 -2.0854 -2.0182 -2.0182 -1.9568 -1.9568 -1.9143 -1.9143 -1.8040 -1.8040 -1.7784 -1.7784 -1.6934 -1.6934 -1.4997 -1.4997 4.7508 4.7508 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 0.9917 0.9917 0.4610 0.4610 0.0093 0.0093 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2515 0.0310 ( 10480 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7558 -23.7558 -20.3526 -20.3499 -20.3425 -20.3398 -17.8982 -17.8982 -17.4583 -17.4582 -17.3972 -17.3972 -17.3384 -17.3382 -17.2964 -17.2964 -17.2573 -17.2572 -10.8731 -10.8731 -7.2046 -7.1964 -7.1829 -7.1751 -7.1191 -7.1121 -4.5491 -4.5455 -4.5103 -4.5063 -4.0364 -4.0357 -3.6266 -3.6232 -3.4828 -3.4806 -3.3433 -3.3418 -3.2981 -3.2944 -3.1484 -3.1422 -2.9817 -2.9747 -2.9145 -2.9089 -2.7961 -2.7941 -2.5943 -2.5921 -2.3381 -2.3365 -2.2993 -2.2959 -2.2085 -2.2045 -2.1906 -2.1860 -2.1349 -2.1314 -2.0223 -2.0157 -1.9625 -1.9558 -1.8730 -1.8699 -1.8184 -1.8151 -1.8045 -1.7993 -1.7327 -1.7310 -1.5686 -1.5661 4.8381 4.8484 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 0.9998 0.9997 0.5365 0.4153 0.0141 0.0086 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 0.2515 0.2843 ( 10452 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7549 -23.7549 -20.3554 -20.3501 -20.3450 -20.3397 -17.8733 -17.8733 -17.4684 -17.4683 -17.4399 -17.4397 -17.3462 -17.3459 -17.2797 -17.2795 -17.2390 -17.2389 -10.8795 -10.8794 -7.2017 -7.1906 -7.1739 -7.1647 -7.1064 -7.1006 -4.5599 -4.5557 -4.4785 -4.4739 -4.0090 -4.0080 -3.6312 -3.6267 -3.5013 -3.4980 -3.4068 -3.4024 -3.2412 -3.2394 -3.1216 -3.1145 -3.0067 -3.0039 -2.9069 -2.9047 -2.7647 -2.7607 -2.5831 -2.5772 -2.4472 -2.4450 -2.3195 -2.3166 -2.2544 -2.2483 -2.2059 -2.2005 -2.1383 -2.1307 -2.0635 -2.0589 -1.9310 -1.9261 -1.8643 -1.8614 -1.8179 -1.8099 -1.7719 -1.7684 -1.7303 -1.7263 -1.5028 -1.5005 4.7819 4.8001 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 0.9998 0.9997 0.9599 0.9445 0.0014 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2515-0.4758 ( 10463 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7541 -23.7540 -20.3561 -20.3538 -20.3440 -20.3417 -17.8401 -17.8400 -17.5116 -17.5115 -17.4494 -17.4492 -17.3471 -17.3469 -17.2762 -17.2760 -17.2225 -17.2224 -10.8858 -10.8858 -7.1968 -7.1891 -7.1695 -7.1623 -7.0866 -7.0804 -4.5567 -4.5527 -4.4978 -4.4937 -4.0045 -4.0032 -3.5610 -3.5558 -3.4896 -3.4870 -3.3460 -3.3431 -3.2606 -3.2596 -3.1244 -3.1205 -3.0483 -3.0467 -2.9160 -2.9145 -2.8452 -2.8409 -2.5094 -2.5075 -2.4688 -2.4633 -2.3557 -2.3546 -2.2813 -2.2775 -2.1946 -2.1911 -2.1264 -2.1236 -2.0854 -2.0834 -1.9726 -1.9693 -1.8716 -1.8653 -1.7914 -1.7878 -1.7381 -1.7299 -1.6811 -1.6761 -1.5503 -1.5463 4.7139 4.7207 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 0.9996 0.9995 0.9917 0.9904 0.0290 0.0229 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 0.2515-0.2224 ( 10446 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7549 -23.7549 -20.3527 -20.3526 -20.3426 -20.3425 -17.8704 -17.8704 -17.4664 -17.4660 -17.4449 -17.4445 -17.3474 -17.3471 -17.2783 -17.2781 -17.2394 -17.2393 -10.8795 -10.8794 -7.1992 -7.1921 -7.1770 -7.1717 -7.1042 -7.0933 -4.5489 -4.5477 -4.5125 -4.5112 -4.0537 -4.0529 -3.5703 -3.5680 -3.4465 -3.4427 -3.3583 -3.3543 -3.2088 -3.2020 -3.1450 -3.1390 -3.0454 -3.0396 -2.9439 -2.9374 -2.8490 -2.8418 -2.6106 -2.6071 -2.3603 -2.3557 -2.3162 -2.3104 -2.2167 -2.2079 -2.1593 -2.1516 -2.1224 -2.1204 -2.0681 -2.0669 -1.9878 -1.9789 -1.8566 -1.8516 -1.7994 -1.7977 -1.7539 -1.7479 -1.7026 -1.6992 -1.6359 -1.6304 4.7864 4.7907 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 0.9999 0.9994 0.9994 0.9711 0.9684 0.0842 0.0456 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 = 0.0000-0.5030-0.0619 ( 10470 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7549 -23.7549 -20.3541 -20.3541 -20.3413 -20.3413 -17.8663 -17.8663 -17.5116 -17.5116 -17.3970 -17.3970 -17.3382 -17.3382 -17.2966 -17.2966 -17.2360 -17.2360 -10.8791 -10.8791 -7.2030 -7.2030 -7.1729 -7.1729 -7.0936 -7.0936 -4.5390 -4.5390 -4.5123 -4.5123 -4.0811 -4.0811 -3.5657 -3.5657 -3.4240 -3.4240 -3.3344 -3.3344 -3.2632 -3.2632 -3.1413 -3.1413 -2.9674 -2.9674 -2.8973 -2.8973 -2.7362 -2.7362 -2.6620 -2.6620 -2.5214 -2.5214 -2.3747 -2.3747 -2.2816 -2.2816 -2.1631 -2.1631 -2.0854 -2.0854 -2.0182 -2.0182 -1.9568 -1.9568 -1.9142 -1.9142 -1.8040 -1.8040 -1.7784 -1.7784 -1.6934 -1.6934 -1.4997 -1.4997 4.7508 4.7508 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 0.9917 0.9917 0.4610 0.4610 0.0093 0.0093 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5030 0.1915 ( 10463 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7541 -23.7540 -20.3562 -20.3537 -20.3441 -20.3417 -17.8402 -17.8402 -17.5090 -17.5089 -17.4526 -17.4524 -17.3467 -17.3464 -17.2761 -17.2759 -17.2223 -17.2222 -10.8858 -10.8858 -7.1983 -7.1939 -7.1631 -7.1598 -7.0873 -7.0823 -4.5575 -4.5544 -4.4899 -4.4866 -4.0192 -4.0185 -3.5585 -3.5524 -3.4688 -3.4650 -3.4278 -3.4237 -3.1662 -3.1605 -3.1332 -3.1273 -3.0410 -3.0362 -2.9663 -2.9628 -2.7605 -2.7570 -2.6036 -2.5991 -2.4304 -2.4202 -2.3969 -2.3913 -2.3036 -2.2997 -2.2199 -2.2184 -2.1047 -2.1001 -2.0196 -2.0145 -1.9674 -1.9545 -1.8725 -1.8664 -1.8135 -1.8106 -1.7327 -1.7263 -1.6845 -1.6822 -1.5534 -1.5509 4.7103 4.7174 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 0.9980 0.9972 0.4877 0.3952 0.0201 0.0079 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 = 0.0000-0.5030-0.5687 ( 10480 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7532 -23.7532 -20.3565 -20.3565 -20.3438 -20.3438 -17.8079 -17.8079 -17.5145 -17.5145 -17.4981 -17.4981 -17.3465 -17.3465 -17.2709 -17.2709 -17.2091 -17.2091 -10.8925 -10.8925 -7.1900 -7.1900 -7.1524 -7.1524 -7.0726 -7.0726 -4.5625 -4.5625 -4.4860 -4.4860 -3.9183 -3.9183 -3.6010 -3.6010 -3.5088 -3.5088 -3.3667 -3.3667 -3.2600 -3.2600 -3.1750 -3.1750 -2.9991 -2.9991 -2.8675 -2.8675 -2.7941 -2.7941 -2.7370 -2.7370 -2.4331 -2.4331 -2.3440 -2.3440 -2.2759 -2.2759 -2.1679 -2.1679 -2.1278 -2.1278 -2.0152 -2.0152 -1.9634 -1.9634 -1.8827 -1.8827 -1.7632 -1.7632 -1.7236 -1.7236 -1.6907 -1.6907 -1.5922 -1.5922 4.6615 4.6615 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 0.9996 0.9996 0.4075 0.4075 0.0151 0.0151 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 0.0274 0.0310 ( 10480 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7558 -23.7558 -20.3526 -20.3499 -20.3425 -20.3398 -17.8982 -17.8982 -17.4583 -17.4582 -17.3972 -17.3972 -17.3384 -17.3382 -17.2964 -17.2964 -17.2573 -17.2572 -10.8731 -10.8731 -7.2046 -7.1964 -7.1829 -7.1751 -7.1191 -7.1121 -4.5491 -4.5455 -4.5103 -4.5063 -4.0364 -4.0357 -3.6267 -3.6232 -3.4828 -3.4806 -3.3433 -3.3418 -3.2981 -3.2944 -3.1484 -3.1422 -2.9817 -2.9747 -2.9146 -2.9089 -2.7961 -2.7941 -2.5943 -2.5921 -2.3381 -2.3365 -2.2993 -2.2959 -2.2085 -2.2045 -2.1906 -2.1860 -2.1349 -2.1315 -2.0223 -2.0157 -1.9625 -1.9558 -1.8730 -1.8699 -1.8184 -1.8151 -1.8045 -1.7993 -1.7327 -1.7310 -1.5686 -1.5661 4.8421 4.8521 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 0.9998 0.9997 0.5364 0.4152 0.0141 0.0086 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 0.0274 0.2843 ( 10452 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7549 -23.7549 -20.3554 -20.3500 -20.3450 -20.3397 -17.8733 -17.8733 -17.4684 -17.4683 -17.4399 -17.4397 -17.3462 -17.3459 -17.2797 -17.2795 -17.2390 -17.2389 -10.8795 -10.8794 -7.2017 -7.1906 -7.1739 -7.1647 -7.1064 -7.1006 -4.5599 -4.5557 -4.4785 -4.4739 -4.0090 -4.0080 -3.6312 -3.6267 -3.5013 -3.4980 -3.4068 -3.4024 -3.2412 -3.2394 -3.1217 -3.1145 -3.0067 -3.0039 -2.9069 -2.9047 -2.7647 -2.7607 -2.5831 -2.5772 -2.4472 -2.4450 -2.3195 -2.3166 -2.2544 -2.2483 -2.2059 -2.2005 -2.1383 -2.1307 -2.0635 -2.0589 -1.9310 -1.9261 -1.8643 -1.8614 -1.8179 -1.8099 -1.7719 -1.7684 -1.7303 -1.7263 -1.5028 -1.5005 4.7819 4.8001 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 0.9998 0.9997 0.9599 0.9445 0.0014 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0274-0.4758 ( 10463 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7541 -23.7540 -20.3561 -20.3537 -20.3441 -20.3417 -17.8402 -17.8402 -17.5090 -17.5089 -17.4526 -17.4524 -17.3467 -17.3464 -17.2761 -17.2759 -17.2223 -17.2222 -10.8858 -10.8858 -7.1983 -7.1939 -7.1631 -7.1598 -7.0873 -7.0823 -4.5575 -4.5544 -4.4899 -4.4866 -4.0192 -4.0185 -3.5585 -3.5525 -3.4688 -3.4650 -3.4278 -3.4237 -3.1662 -3.1605 -3.1332 -3.1273 -3.0410 -3.0362 -2.9663 -2.9628 -2.7605 -2.7570 -2.6036 -2.5991 -2.4304 -2.4202 -2.3969 -2.3913 -2.3036 -2.2997 -2.2199 -2.2184 -2.1047 -2.1001 -2.0196 -2.0145 -1.9674 -1.9545 -1.8725 -1.8664 -1.8135 -1.8106 -1.7327 -1.7263 -1.6844 -1.6822 -1.5534 -1.5509 4.7106 4.7177 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 0.9980 0.9972 0.4877 0.3952 0.0201 0.0079 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 0.0274-0.2224 ( 10446 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7549 -23.7549 -20.3527 -20.3526 -20.3426 -20.3425 -17.8704 -17.8704 -17.4664 -17.4660 -17.4449 -17.4445 -17.3474 -17.3471 -17.2783 -17.2781 -17.2394 -17.2393 -10.8795 -10.8794 -7.1992 -7.1921 -7.1770 -7.1717 -7.1042 -7.0933 -4.5489 -4.5477 -4.5124 -4.5112 -4.0537 -4.0529 -3.5703 -3.5680 -3.4464 -3.4427 -3.3583 -3.3543 -3.2088 -3.2020 -3.1450 -3.1390 -3.0454 -3.0396 -2.9439 -2.9374 -2.8490 -2.8418 -2.6106 -2.6071 -2.3603 -2.3557 -2.3162 -2.3104 -2.2167 -2.2079 -2.1593 -2.1516 -2.1224 -2.1204 -2.0681 -2.0669 -1.9878 -1.9789 -1.8566 -1.8516 -1.7994 -1.7977 -1.7539 -1.7479 -1.7026 -1.6992 -1.6359 -1.6304 4.7866 4.7910 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 0.9999 0.9994 0.9994 0.9711 0.9684 0.0842 0.0456 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 0.2789 0.0619 ( 10452 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7549 -23.7549 -20.3554 -20.3500 -20.3450 -20.3397 -17.8733 -17.8733 -17.4684 -17.4683 -17.4399 -17.4397 -17.3462 -17.3459 -17.2797 -17.2795 -17.2390 -17.2389 -10.8795 -10.8794 -7.2017 -7.1906 -7.1739 -7.1647 -7.1064 -7.1006 -4.5599 -4.5557 -4.4785 -4.4739 -4.0090 -4.0080 -3.6312 -3.6267 -3.5013 -3.4980 -3.4068 -3.4024 -3.2412 -3.2394 -3.1216 -3.1145 -3.0067 -3.0039 -2.9069 -2.9047 -2.7648 -2.7608 -2.5831 -2.5772 -2.4472 -2.4450 -2.3195 -2.3166 -2.2544 -2.2483 -2.2059 -2.2005 -2.1383 -2.1307 -2.0635 -2.0589 -1.9310 -1.9261 -1.8643 -1.8614 -1.8179 -1.8099 -1.7719 -1.7684 -1.7303 -1.7263 -1.5028 -1.5005 4.7819 4.8001 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 0.9998 0.9997 0.9599 0.9445 0.0014 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2789 0.3153 ( 10457 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7541 -23.7541 -20.3579 -20.3490 -20.3485 -20.3396 -17.8470 -17.8470 -17.4697 -17.4692 -17.4654 -17.4650 -17.3881 -17.3881 -17.2471 -17.2470 -17.2299 -17.2297 -10.8854 -10.8854 -7.1889 -7.1735 -7.1703 -7.1544 -7.0953 -7.0946 -4.5416 -4.5373 -4.4476 -4.4428 -4.0119 -4.0116 -3.5998 -3.5992 -3.5918 -3.5909 -3.3645 -3.3600 -3.3513 -3.3507 -3.2033 -3.1964 -3.0726 -3.0717 -2.7546 -2.7533 -2.7150 -2.7118 -2.5565 -2.5533 -2.4173 -2.4162 -2.3185 -2.3185 -2.2723 -2.2697 -2.1631 -2.1570 -2.1380 -2.1346 -2.0940 -2.0903 -1.9531 -1.9392 -1.9167 -1.9038 -1.7965 -1.7798 -1.7430 -1.7292 -1.7057 -1.7044 -1.5531 -1.5513 4.7241 4.7471 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 0.9998 0.9998 0.9956 0.9942 0.0071 0.0026 0.0005 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2789-0.4449 ( 10427 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7532 -23.7532 -20.3580 -20.3527 -20.3474 -20.3420 -17.8119 -17.8119 -17.5111 -17.5110 -17.4685 -17.4685 -17.4004 -17.4002 -17.2404 -17.2403 -17.2151 -17.2150 -10.8926 -10.8926 -7.1821 -7.1739 -7.1607 -7.1520 -7.0805 -7.0739 -4.5424 -4.5377 -4.4668 -4.4620 -4.0233 -4.0221 -3.5775 -3.5746 -3.4974 -3.4929 -3.3509 -3.3446 -3.3095 -3.3041 -3.2203 -3.2163 -3.0694 -3.0629 -2.8690 -2.8619 -2.7137 -2.7066 -2.5811 -2.5763 -2.4253 -2.4142 -2.3497 -2.3417 -2.2518 -2.2499 -2.2200 -2.2174 -2.0996 -2.0945 -2.0739 -2.0699 -2.0172 -2.0136 -1.8881 -1.8861 -1.7929 -1.7825 -1.7243 -1.7164 -1.6821 -1.6783 -1.5691 -1.5658 4.6753 4.6931 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 0.9971 0.9957 0.9809 0.9745 0.4426 0.3795 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2789-0.1915 ( 10465 PWs) bands (ev): -73.5142 -73.5142 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9130 0.8563 0.7687 0.7049 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 = 0.2500-0.4756-0.0310 ( 10463 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7541 -23.7540 -20.3561 -20.3538 -20.3440 -20.3417 -17.8401 -17.8400 -17.5116 -17.5115 -17.4494 -17.4492 -17.3471 -17.3469 -17.2762 -17.2760 -17.2225 -17.2224 -10.8858 -10.8858 -7.1968 -7.1891 -7.1695 -7.1623 -7.0866 -7.0804 -4.5567 -4.5527 -4.4978 -4.4937 -4.0045 -4.0032 -3.5610 -3.5558 -3.4896 -3.4870 -3.3460 -3.3431 -3.2606 -3.2596 -3.1244 -3.1205 -3.0483 -3.0467 -2.9160 -2.9145 -2.8452 -2.8409 -2.5094 -2.5075 -2.4688 -2.4633 -2.3557 -2.3546 -2.2813 -2.2775 -2.1946 -2.1911 -2.1264 -2.1236 -2.0854 -2.0834 -1.9726 -1.9693 -1.8716 -1.8652 -1.7914 -1.7878 -1.7381 -1.7299 -1.6811 -1.6761 -1.5503 -1.5463 4.7140 4.7207 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 0.9996 0.9995 0.9917 0.9904 0.0290 0.0229 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 = 0.2500-0.4756 0.2224 ( 10427 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7532 -23.7532 -20.3580 -20.3527 -20.3474 -20.3420 -17.8119 -17.8119 -17.5112 -17.5110 -17.4685 -17.4685 -17.4004 -17.4002 -17.2404 -17.2403 -17.2151 -17.2150 -10.8926 -10.8926 -7.1822 -7.1739 -7.1607 -7.1520 -7.0805 -7.0739 -4.5424 -4.5376 -4.4668 -4.4620 -4.0233 -4.0221 -3.5775 -3.5746 -3.4974 -3.4929 -3.3509 -3.3446 -3.3095 -3.3041 -3.2203 -3.2164 -3.0694 -3.0629 -2.8690 -2.8619 -2.7137 -2.7066 -2.5811 -2.5763 -2.4253 -2.4142 -2.3497 -2.3418 -2.2518 -2.2499 -2.2200 -2.2174 -2.0996 -2.0945 -2.0739 -2.0699 -2.0172 -2.0136 -1.8881 -1.8861 -1.7929 -1.7825 -1.7242 -1.7164 -1.6821 -1.6783 -1.5691 -1.5658 4.6763 4.6938 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 0.9971 0.9957 0.9809 0.9745 0.4425 0.3795 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4756-0.5377 ( 10450 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7524 -23.7524 -20.3577 -20.3549 -20.3476 -20.3448 -17.7775 -17.7774 -17.5153 -17.5153 -17.5020 -17.5017 -17.4206 -17.4203 -17.2269 -17.2269 -17.2058 -17.2057 -10.9009 -10.9008 -7.1742 -7.1671 -7.1489 -7.1455 -7.0697 -7.0640 -4.5277 -4.5247 -4.4794 -4.4765 -3.9720 -3.9714 -3.5845 -3.5813 -3.4969 -3.4941 -3.3512 -3.3457 -3.3096 -3.3059 -3.2205 -3.2174 -3.0101 -3.0048 -2.8832 -2.8742 -2.7042 -2.6945 -2.6561 -2.6520 -2.4371 -2.4262 -2.3570 -2.3507 -2.2905 -2.2818 -2.2126 -2.2091 -2.1374 -2.1307 -2.0891 -2.0852 -2.0189 -2.0159 -1.9495 -1.9478 -1.7968 -1.7882 -1.7260 -1.7191 -1.6223 -1.6181 -1.4996 -1.4972 4.6568 4.6716 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 0.9998 0.9997 0.9937 0.9916 0.4744 0.4190 0.0055 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4756-0.2843 ( 10454 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7532 -23.7532 -20.3551 -20.3550 -20.3452 -20.3451 -17.8129 -17.8129 -17.5096 -17.5095 -17.4669 -17.4665 -17.4013 -17.4008 -17.2378 -17.2376 -17.2190 -17.2190 -10.8941 -10.8940 -7.1877 -7.1759 -7.1613 -7.1567 -7.0794 -7.0704 -4.5396 -4.5385 -4.5011 -4.5003 -3.9723 -3.9716 -3.5861 -3.5813 -3.4524 -3.4450 -3.3990 -3.3969 -3.1991 -3.1934 -3.1515 -3.1441 -2.9983 -2.9906 -2.9211 -2.9128 -2.8422 -2.8368 -2.5681 -2.5646 -2.4397 -2.4355 -2.4080 -2.4021 -2.2986 -2.2926 -2.2528 -2.2489 -2.1784 -2.1732 -2.0775 -2.0710 -1.9886 -1.9865 -1.8877 -1.8845 -1.7737 -1.7716 -1.7494 -1.7478 -1.6422 -1.6384 -1.4769 -1.4736 4.7170 4.7180 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 0.9853 0.9765 0.0886 0.0767 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2241 0.0000 ( 10446 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7549 -23.7549 -20.3527 -20.3526 -20.3426 -20.3425 -17.8704 -17.8704 -17.4664 -17.4660 -17.4449 -17.4445 -17.3474 -17.3471 -17.2783 -17.2781 -17.2394 -17.2393 -10.8795 -10.8794 -7.1993 -7.1921 -7.1770 -7.1717 -7.1042 -7.0933 -4.5489 -4.5477 -4.5124 -4.5112 -4.0537 -4.0529 -3.5703 -3.5680 -3.4465 -3.4427 -3.3583 -3.3543 -3.2088 -3.2020 -3.1450 -3.1390 -3.0454 -3.0396 -2.9439 -2.9374 -2.8490 -2.8418 -2.6106 -2.6071 -2.3603 -2.3557 -2.3162 -2.3104 -2.2167 -2.2079 -2.1593 -2.1516 -2.1224 -2.1204 -2.0681 -2.0669 -1.9879 -1.9789 -1.8566 -1.8516 -1.7994 -1.7977 -1.7539 -1.7479 -1.7026 -1.6992 -1.6359 -1.6304 4.7873 4.7920 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 0.9999 0.9994 0.9994 0.9711 0.9684 0.0842 0.0456 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 = 0.2500-0.2241 0.2534 ( 10465 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7541 -23.7541 -20.3549 -20.3517 -20.3460 -20.3428 -17.8445 -17.8445 -17.4696 -17.4694 -17.4657 -17.4653 -17.3888 -17.3884 -17.2426 -17.2424 -17.2360 -17.2358 -10.8868 -10.8868 -7.1926 -7.1779 -7.1729 -7.1658 -7.0935 -7.0820 -4.5547 -4.5499 -4.4957 -4.4910 -4.0287 -4.0270 -3.5678 -3.5643 -3.4465 -3.4397 -3.3546 -3.3515 -3.2403 -3.2366 -3.1485 -3.1417 -3.0446 -3.0384 -2.9134 -2.9088 -2.8080 -2.8008 -2.6093 -2.6048 -2.3842 -2.3782 -2.3607 -2.3576 -2.2853 -2.2787 -2.1975 -2.1898 -2.1652 -2.1614 -2.0523 -2.0446 -2.0367 -2.0322 -1.8444 -1.8366 -1.7854 -1.7839 -1.7364 -1.7321 -1.6968 -1.6936 -1.5375 -1.5331 4.7651 4.7854 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 0.9130 0.8563 0.7686 0.7049 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 = 0.2500-0.2241-0.5068 ( 10454 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7532 -23.7532 -20.3551 -20.3550 -20.3452 -20.3451 -17.8129 -17.8129 -17.5096 -17.5095 -17.4669 -17.4665 -17.4013 -17.4008 -17.2378 -17.2376 -17.2190 -17.2190 -10.8941 -10.8940 -7.1877 -7.1759 -7.1613 -7.1567 -7.0794 -7.0704 -4.5397 -4.5385 -4.5011 -4.5003 -3.9722 -3.9716 -3.5861 -3.5813 -3.4524 -3.4449 -3.3990 -3.3969 -3.1991 -3.1934 -3.1515 -3.1441 -2.9983 -2.9906 -2.9211 -2.9128 -2.8422 -2.8368 -2.5681 -2.5646 -2.4397 -2.4355 -2.4080 -2.4021 -2.2986 -2.2926 -2.2528 -2.2489 -2.1784 -2.1732 -2.0775 -2.0710 -1.9886 -1.9865 -1.8877 -1.8845 -1.7737 -1.7716 -1.7494 -1.7478 -1.6422 -1.6383 -1.4769 -1.4736 4.7170 4.7180 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 0.9853 0.9765 0.0886 0.0767 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2241-0.2534 ( 10465 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7541 -23.7541 -20.3549 -20.3517 -20.3460 -20.3428 -17.8445 -17.8445 -17.4696 -17.4694 -17.4657 -17.4653 -17.3888 -17.3884 -17.2426 -17.2424 -17.2360 -17.2358 -10.8868 -10.8868 -7.1925 -7.1779 -7.1729 -7.1658 -7.0935 -7.0820 -4.5547 -4.5499 -4.4957 -4.4910 -4.0287 -4.0270 -3.5678 -3.5643 -3.4465 -3.4397 -3.3546 -3.3515 -3.2403 -3.2366 -3.1485 -3.1417 -3.0446 -3.0384 -2.9134 -2.9088 -2.8080 -2.8008 -2.6092 -2.6048 -2.3842 -2.3782 -2.3607 -2.3576 -2.2853 -2.2788 -2.1975 -2.1898 -2.1652 -2.1614 -2.0523 -2.0446 -2.0367 -2.0322 -1.8444 -1.8366 -1.7854 -1.7839 -1.7364 -1.7321 -1.6969 -1.6936 -1.5375 -1.5331 4.7655 4.7865 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 0.9130 0.8563 0.7687 0.7050 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 =-0.5000-0.0548-0.0619 ( 10470 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7549 -23.7549 -20.3540 -20.3540 -20.3413 -20.3413 -17.8663 -17.8663 -17.5116 -17.5116 -17.3970 -17.3970 -17.3382 -17.3382 -17.2966 -17.2966 -17.2360 -17.2360 -10.8791 -10.8791 -7.2030 -7.2030 -7.1729 -7.1729 -7.0936 -7.0936 -4.5390 -4.5390 -4.5123 -4.5123 -4.0811 -4.0811 -3.5657 -3.5657 -3.4240 -3.4240 -3.3344 -3.3344 -3.2632 -3.2632 -3.1413 -3.1413 -2.9674 -2.9674 -2.8973 -2.8973 -2.7362 -2.7362 -2.6620 -2.6620 -2.5214 -2.5214 -2.3747 -2.3747 -2.2816 -2.2816 -2.1631 -2.1631 -2.0854 -2.0854 -2.0182 -2.0182 -1.9568 -1.9568 -1.9143 -1.9143 -1.8040 -1.8040 -1.7785 -1.7785 -1.6934 -1.6934 -1.4997 -1.4997 4.7508 4.7508 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 0.9917 0.9917 0.4610 0.4610 0.0093 0.0093 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0548 0.1915 ( 10463 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7541 -23.7540 -20.3560 -20.3538 -20.3440 -20.3418 -17.8401 -17.8400 -17.5116 -17.5115 -17.4494 -17.4492 -17.3471 -17.3469 -17.2762 -17.2760 -17.2225 -17.2224 -10.8858 -10.8858 -7.1968 -7.1891 -7.1695 -7.1623 -7.0866 -7.0804 -4.5567 -4.5527 -4.4978 -4.4937 -4.0045 -4.0032 -3.5610 -3.5558 -3.4896 -3.4870 -3.3460 -3.3431 -3.2606 -3.2596 -3.1244 -3.1205 -3.0483 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-1.7478 -1.6422 -1.6383 -1.4769 -1.4736 4.7218 4.7232 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 0.9853 0.9765 0.0886 0.0767 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5577-0.1238 ( 10480 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7532 -23.7532 -20.3565 -20.3565 -20.3438 -20.3438 -17.8079 -17.8079 -17.5145 -17.5145 -17.4981 -17.4981 -17.3465 -17.3465 -17.2709 -17.2709 -17.2091 -17.2091 -10.8925 -10.8925 -7.1900 -7.1900 -7.1523 -7.1523 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0.0000 0.0000 0.0000 k =-0.5000-0.5577 0.1296 ( 10450 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1795 -40.1795 -40.1774 -40.1774 -23.7524 -23.7524 -20.3577 -20.3548 -20.3476 -20.3448 -17.7775 -17.7774 -17.5153 -17.5153 -17.5020 -17.5017 -17.4205 -17.4203 -17.2269 -17.2269 -17.2058 -17.2057 -10.9009 -10.9008 -7.1742 -7.1671 -7.1489 -7.1455 -7.0697 -7.0640 -4.5277 -4.5247 -4.4794 -4.4765 -3.9720 -3.9714 -3.5845 -3.5813 -3.4969 -3.4941 -3.3512 -3.3457 -3.3096 -3.3059 -3.2205 -3.2174 -3.0101 -3.0048 -2.8832 -2.8742 -2.7042 -2.6945 -2.6561 -2.6520 -2.4371 -2.4262 -2.3570 -2.3507 -2.2905 -2.2818 -2.2126 -2.2091 -2.1374 -2.1307 -2.0891 -2.0852 -2.0189 -2.0159 -1.9496 -1.9478 -1.7968 -1.7882 -1.7260 -1.7191 -1.6223 -1.6181 -1.4996 -1.4972 4.6578 4.6726 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 0.9998 0.9997 0.9937 0.9916 0.4743 0.4189 0.0055 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5577-0.6306 ( 10448 PWs) bands (ev): -73.5142 -73.5142 -40.4658 -40.4658 -40.1796 -40.1796 -40.1774 -40.1774 -23.7516 -23.7516 -20.3567 -20.3567 -20.3479 -20.3479 -17.7371 -17.7371 -17.5165 -17.5165 -17.5160 -17.5160 -17.4723 -17.4723 -17.2032 -17.2032 -17.2031 -17.2031 -10.9092 -10.9092 -7.1543 -7.1543 -7.1390 -7.1390 -7.0610 -7.0610 -4.4837 -4.4837 -4.4785 -4.4785 -4.0092 -4.0092 -3.5148 -3.5148 -3.5127 -3.5127 -3.3394 -3.3394 -3.3314 -3.3314 -3.3211 -3.3211 -3.0611 -3.0611 -2.7375 -2.7375 -2.6361 -2.6361 -2.6325 -2.6325 -2.4485 -2.4485 -2.3480 -2.3480 -2.2719 -2.2719 -2.2614 -2.2614 -2.1528 -2.1528 -2.1500 -2.1500 -2.0380 -2.0380 -2.0354 -2.0354 -1.7642 -1.7642 -1.7479 -1.7479 -1.5723 -1.5723 -1.4420 -1.4420 4.6722 4.6842 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 0.9999 0.9999 0.9999 0.9999 0.7853 0.7853 0.7518 0.7518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.0203 ev ! total energy = -437.15980628 Ry Harris-Foulkes estimate = -437.15980629 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -311.32615159 Ry hartree contribution = 176.32973813 Ry xc contribution = -86.78358033 Ry ewald contribution = -215.37865513 Ry smearing contrib. (-TS) = -0.00115737 Ry convergence has been achieved in 53 iterations Writing output data file MgSO9.save init_run : 9.85s CPU 5.31s WALL ( 1 calls) electrons : 1149.13s CPU 624.29s WALL ( 1 calls) Called by init_run: wfcinit : 8.57s CPU 4.49s WALL ( 1 calls) potinit : 0.20s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 942.94s CPU 511.55s WALL ( 53 calls) sum_band : 196.69s CPU 104.71s WALL ( 53 calls) v_of_rho : 0.58s CPU 0.30s WALL ( 54 calls) v_h : 0.04s CPU 0.03s WALL ( 54 calls) v_xc : 0.55s CPU 0.28s WALL ( 54 calls) newd : 7.76s CPU 4.76s WALL ( 54 calls) mix_rho : 0.56s CPU 0.31s WALL ( 53 calls) Called by c_bands: init_us_2 : 2.32s CPU 1.34s WALL ( 3852 calls) cegterg : 924.94s CPU 502.23s WALL ( 1908 calls) Called by sum_band: sum_band:bec : 14.09s CPU 7.19s WALL ( 1908 calls) addusdens : 4.80s CPU 3.08s WALL ( 53 calls) Called by *egterg: h_psi : 661.64s CPU 356.64s WALL ( 5193 calls) s_psi : 27.17s CPU 14.07s WALL ( 5193 calls) g_psi : 0.57s CPU 0.34s WALL ( 3249 calls) cdiaghg : 158.02s CPU 89.34s WALL ( 5157 calls) cegterg:over : 28.01s CPU 15.25s WALL ( 3249 calls) cegterg:upda : 18.05s CPU 9.57s WALL ( 3249 calls) cegterg:last : 9.05s CPU 5.33s WALL ( 1908 calls) cdiaghg:chol : 7.11s CPU 3.89s WALL ( 5157 calls) cdiaghg:inve : 3.62s CPU 2.17s WALL ( 5157 calls) cdiaghg:para : 7.92s CPU 4.66s WALL ( 10314 calls) Called by h_psi: h_psi:vloc : 595.00s CPU 322.02s WALL ( 5193 calls) h_psi:vnl : 65.24s CPU 33.92s WALL ( 5193 calls) add_vuspsi : 33.60s CPU 17.43s WALL ( 5193 calls) General routines calbec : 46.48s CPU 24.11s WALL ( 7101 calls) fft : 1.74s CPU 0.94s WALL ( 1658 calls) ffts : 0.35s CPU 0.16s WALL ( 428 calls) fftw : 725.21s CPU 391.72s WALL ( 1673836 calls) interpolate : 0.73s CPU 0.37s WALL ( 428 calls) Parallel routines fft_scatter : 490.98s CPU 264.45s WALL ( 1675922 calls) PWSCF : 19m27.36s CPU 10m56.52s WALL This run was terminated on: 17:23:36 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=