Program PWSCF v.5.4.0 starts on 29Mar2017 at 2:55:50 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 53 32 9 2484 1178 182 Max 54 33 10 2490 1202 187 Sum 3875 2369 679 179099 85613 13209 bravais-lattice index = 14 lattice parameter (alat) = 11.2571 a.u. unit-cell volume = 1397.8907 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 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)= 11.257108 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.111066 celldm(5)= -0.111066 celldm(6)= -0.111066 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.111066 0.993813 0.000000 ) a(3) = ( -0.111066 -0.124170 0.986025 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.111758 0.126714 ) b(2) = ( 0.000000 1.006226 0.126714 ) b(3) = ( 0.000000 0.000000 1.014173 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 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 PseudoPot. # 4 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) H 1.00 1.00790 H( 1.00) Mg 10.00 24.30500 Mg( 1.00) P 5.00 30.97380 P( 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 0.2535432), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5070863), wk = 0.0156250 k( 4) = ( 0.0000000 0.2515564 0.0316785), wk = 0.0312500 k( 5) = ( 0.0000000 0.2515564 0.2852217), wk = 0.0312500 k( 6) = ( 0.0000000 0.2515564 -0.4754078), wk = 0.0312500 k( 7) = ( 0.0000000 0.2515564 -0.2218647), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5031128 -0.0633570), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5031128 0.1901861), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5031128 -0.5704434), wk = 0.0156250 k( 11) = ( 0.2500000 0.0279394 0.0316785), wk = 0.0312500 k( 12) = ( 0.2500000 0.0279394 0.2852217), wk = 0.0312500 k( 13) = ( 0.2500000 0.0279394 -0.4754078), wk = 0.0312500 k( 14) = ( 0.2500000 0.0279394 -0.2218647), wk = 0.0312500 k( 15) = ( 0.2500000 0.2794958 0.0633570), wk = 0.0312500 k( 16) = ( 0.2500000 0.2794958 0.3169002), wk = 0.0312500 k( 17) = ( 0.2500000 0.2794958 -0.4437293), wk = 0.0312500 k( 18) = ( 0.2500000 0.2794958 -0.1901861), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4751733 -0.0316785), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4751733 0.2218647), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4751733 -0.5387649), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4751733 -0.2852217), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2236169 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2236169 0.2535432), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2236169 -0.5070863), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2236169 -0.2535432), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0558789 -0.0633570), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0558789 0.1901861), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0558789 -0.5704434), wk = 0.0156250 k( 30) = ( -0.5000000 0.1956775 -0.0316785), wk = 0.0312500 k( 31) = ( -0.5000000 0.1956775 0.2218647), wk = 0.0312500 k( 32) = ( -0.5000000 0.1956775 -0.5387649), wk = 0.0312500 k( 33) = ( -0.5000000 0.1956775 -0.2852217), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5589916 -0.1267141), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5589916 0.1268291), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5589916 -0.6338004), 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: 179099 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 85613 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 316, 84) NL pseudopotentials 0.42 Mb ( 158, 176) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2488) G-vector shells 0.02 Mb ( 2079) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.62 Mb ( 316, 336) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.45 Mb ( 176, 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 69.99890, renormalised to 70.00000 Starting wfc are 92 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 = 4.0 total cpu time spent up to now is 23.6 secs total energy = -429.57820941 Ry Harris-Foulkes estimate = -431.60736495 Ry estimated scf accuracy < 2.59369261 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-03, avg # of iterations = 4.3 total cpu time spent up to now is 44.9 secs total energy = -429.64303638 Ry Harris-Foulkes estimate = -439.07341160 Ry estimated scf accuracy < 42.31538454 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-03, avg # of iterations = 4.5 total cpu time spent up to now is 63.2 secs total energy = -431.19086613 Ry Harris-Foulkes estimate = -433.93345102 Ry estimated scf accuracy < 20.13601882 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-03, avg # of iterations = 1.9 total cpu time spent up to now is 76.0 secs total energy = -431.22843250 Ry Harris-Foulkes estimate = -431.63918273 Ry estimated scf accuracy < 3.56651973 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-03, avg # of iterations = 2.0 total cpu time spent up to now is 89.1 secs total energy = -431.36984273 Ry Harris-Foulkes estimate = -431.57722619 Ry estimated scf accuracy < 2.81198265 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-03, avg # of iterations = 1.0 total cpu time spent up to now is 100.8 secs total energy = -431.33535701 Ry Harris-Foulkes estimate = -431.67670682 Ry estimated scf accuracy < 7.78655990 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-03, avg # of iterations = 1.0 total cpu time spent up to now is 112.5 secs total energy = -431.53316609 Ry Harris-Foulkes estimate = -431.62418424 Ry estimated scf accuracy < 4.84350637 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-03, avg # of iterations = 1.0 total cpu time spent up to now is 124.3 secs total energy = -431.46974239 Ry Harris-Foulkes estimate = -431.62582823 Ry estimated scf accuracy < 5.05160869 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-03, avg # of iterations = 1.0 total cpu time spent up to now is 135.8 secs total energy = -431.47122911 Ry Harris-Foulkes estimate = -431.57988489 Ry estimated scf accuracy < 1.87698209 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-03, avg # of iterations = 1.0 total cpu time spent up to now is 147.6 secs total energy = -431.51758183 Ry Harris-Foulkes estimate = -431.56190972 Ry estimated scf accuracy < 1.16879452 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 1.0 total cpu time spent up to now is 159.8 secs total energy = -431.51865622 Ry Harris-Foulkes estimate = -431.55387251 Ry estimated scf accuracy < 0.65945528 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 171.4 secs total energy = -431.53161708 Ry Harris-Foulkes estimate = -431.55447786 Ry estimated scf accuracy < 0.63954491 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-04, avg # of iterations = 1.0 total cpu time spent up to now is 183.2 secs total energy = -431.54027007 Ry Harris-Foulkes estimate = -431.54579936 Ry estimated scf accuracy < 0.04800480 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-05, avg # of iterations = 2.4 total cpu time spent up to now is 196.0 secs total energy = -431.54177417 Ry Harris-Foulkes estimate = -431.54664083 Ry estimated scf accuracy < 0.07506781 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-05, avg # of iterations = 1.1 total cpu time spent up to now is 207.9 secs total energy = -431.53538668 Ry Harris-Foulkes estimate = -431.54433628 Ry estimated scf accuracy < 0.04310517 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-05, avg # of iterations = 1.9 total cpu time spent up to now is 220.4 secs total energy = -431.49837747 Ry Harris-Foulkes estimate = -431.58154123 Ry estimated scf accuracy < 2.34412649 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-05, avg # of iterations = 1.0 total cpu time spent up to now is 232.0 secs total energy = -431.51371931 Ry Harris-Foulkes estimate = -431.56653251 Ry estimated scf accuracy < 1.46652899 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-05, avg # of iterations = 1.0 total cpu time spent up to now is 243.8 secs total energy = -431.53282398 Ry Harris-Foulkes estimate = -431.55018501 Ry estimated scf accuracy < 0.36264834 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-05, avg # of iterations = 1.0 total cpu time spent up to now is 255.3 secs total energy = -431.53782527 Ry Harris-Foulkes estimate = -431.54742634 Ry estimated scf accuracy < 0.22966163 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-05, avg # of iterations = 1.0 total cpu time spent up to now is 266.8 secs total energy = -431.54096839 Ry Harris-Foulkes estimate = -431.54485464 Ry estimated scf accuracy < 0.03166973 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-05, avg # of iterations = 1.0 total cpu time spent up to now is 278.5 secs total energy = -431.54161792 Ry Harris-Foulkes estimate = -431.54466950 Ry estimated scf accuracy < 0.06782803 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-05, avg # of iterations = 1.0 total cpu time spent up to now is 290.2 secs total energy = -431.53270309 Ry Harris-Foulkes estimate = -431.55511134 Ry estimated scf accuracy < 0.64180285 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-05, avg # of iterations = 1.0 total cpu time spent up to now is 302.0 secs total energy = -431.54310135 Ry Harris-Foulkes estimate = -431.54373144 Ry estimated scf accuracy < 0.00506085 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.23E-06, avg # of iterations = 7.2 total cpu time spent up to now is 319.0 secs total energy = -431.54339316 Ry Harris-Foulkes estimate = -431.54348616 Ry estimated scf accuracy < 0.00036843 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-07, avg # of iterations = 5.9 total cpu time spent up to now is 341.8 secs total energy = -431.54304407 Ry Harris-Foulkes estimate = -431.54399767 Ry estimated scf accuracy < 0.01512120 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-07, avg # of iterations = 1.1 total cpu time spent up to now is 353.6 secs total energy = -431.54314098 Ry Harris-Foulkes estimate = -431.54384180 Ry estimated scf accuracy < 0.01752098 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-07, avg # of iterations = 1.0 total cpu time spent up to now is 366.4 secs total energy = -431.54332282 Ry Harris-Foulkes estimate = -431.54372546 Ry estimated scf accuracy < 0.00965538 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-07, avg # of iterations = 1.0 total cpu time spent up to now is 377.9 secs total energy = -431.54350235 Ry Harris-Foulkes estimate = -431.54362216 Ry estimated scf accuracy < 0.00303351 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-07, avg # of iterations = 1.0 total cpu time spent up to now is 389.8 secs total energy = -431.54351138 Ry Harris-Foulkes estimate = -431.54360261 Ry estimated scf accuracy < 0.00245288 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-07, avg # of iterations = 1.0 total cpu time spent up to now is 401.4 secs total energy = -431.54354471 Ry Harris-Foulkes estimate = -431.54357491 Ry estimated scf accuracy < 0.00030845 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-07, avg # of iterations = 1.0 total cpu time spent up to now is 413.0 secs total energy = -431.54345663 Ry Harris-Foulkes estimate = -431.54366657 Ry estimated scf accuracy < 0.00552261 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-07, avg # of iterations = 1.0 total cpu time spent up to now is 424.5 secs total energy = -431.54351092 Ry Harris-Foulkes estimate = -431.54361093 Ry estimated scf accuracy < 0.00290683 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-07, avg # of iterations = 1.0 total cpu time spent up to now is 436.3 secs total energy = -431.54352680 Ry Harris-Foulkes estimate = -431.54359346 Ry estimated scf accuracy < 0.00054756 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-07, avg # of iterations = 1.0 total cpu time spent up to now is 448.4 secs total energy = -431.54353947 Ry Harris-Foulkes estimate = -431.54359151 Ry estimated scf accuracy < 0.00070310 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-07, avg # of iterations = 1.0 total cpu time spent up to now is 460.7 secs total energy = -431.54356102 Ry Harris-Foulkes estimate = -431.54356716 Ry estimated scf accuracy < 0.00007020 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 1.0 total cpu time spent up to now is 472.2 secs total energy = -431.54356364 Ry Harris-Foulkes estimate = -431.54356631 Ry estimated scf accuracy < 0.00003338 Ry iteration # 37 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-08, avg # of iterations = 1.0 total cpu time spent up to now is 483.8 secs total energy = -431.54356071 Ry Harris-Foulkes estimate = -431.54357039 Ry estimated scf accuracy < 0.00030895 Ry iteration # 38 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-08, avg # of iterations = 1.0 total cpu time spent up to now is 495.3 secs total energy = -431.54356346 Ry Harris-Foulkes estimate = -431.54356702 Ry estimated scf accuracy < 0.00008149 Ry iteration # 39 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-08, avg # of iterations = 1.0 total cpu time spent up to now is 506.6 secs total energy = -431.54356356 Ry Harris-Foulkes estimate = -431.54356667 Ry estimated scf accuracy < 0.00005591 Ry iteration # 40 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-08, avg # of iterations = 1.0 total cpu time spent up to now is 518.6 secs total energy = -431.54356439 Ry Harris-Foulkes estimate = -431.54356680 Ry estimated scf accuracy < 0.00005342 Ry iteration # 41 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-08, avg # of iterations = 1.0 total cpu time spent up to now is 530.0 secs total energy = -431.54356310 Ry Harris-Foulkes estimate = -431.54356775 Ry estimated scf accuracy < 0.00009878 Ry iteration # 42 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-08, avg # of iterations = 1.0 total cpu time spent up to now is 541.4 secs total energy = -431.54356023 Ry Harris-Foulkes estimate = -431.54357120 Ry estimated scf accuracy < 0.00033414 Ry iteration # 43 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-08, avg # of iterations = 1.0 total cpu time spent up to now is 553.1 secs total energy = -431.54356516 Ry Harris-Foulkes estimate = -431.54356629 Ry estimated scf accuracy < 0.00001337 Ry iteration # 44 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 1.0 total cpu time spent up to now is 564.8 secs total energy = -431.54356546 Ry Harris-Foulkes estimate = -431.54356602 Ry estimated scf accuracy < 0.00000672 Ry iteration # 45 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-09, avg # of iterations = 1.0 total cpu time spent up to now is 576.6 secs total energy = -431.54356566 Ry Harris-Foulkes estimate = -431.54356581 Ry estimated scf accuracy < 0.00000071 Ry iteration # 46 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.2 total cpu time spent up to now is 588.3 secs total energy = -431.54356505 Ry Harris-Foulkes estimate = -431.54356649 Ry estimated scf accuracy < 0.00002765 Ry iteration # 47 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 600.2 secs total energy = -431.54356519 Ry Harris-Foulkes estimate = -431.54356638 Ry estimated scf accuracy < 0.00003836 Ry iteration # 48 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 611.8 secs total energy = -431.54356573 Ry Harris-Foulkes estimate = -431.54356581 Ry estimated scf accuracy < 0.00000137 Ry iteration # 49 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 623.4 secs total energy = -431.54356575 Ry Harris-Foulkes estimate = -431.54356582 Ry estimated scf accuracy < 0.00000130 Ry iteration # 50 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 634.9 secs total energy = -431.54356570 Ry Harris-Foulkes estimate = -431.54356589 Ry estimated scf accuracy < 0.00000548 Ry iteration # 51 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 646.6 secs total energy = -431.54356569 Ry Harris-Foulkes estimate = -431.54356590 Ry estimated scf accuracy < 0.00000478 Ry iteration # 52 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 658.8 secs total energy = -431.54356573 Ry Harris-Foulkes estimate = -431.54356585 Ry estimated scf accuracy < 0.00000353 Ry iteration # 53 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 670.4 secs total energy = -431.54356578 Ry Harris-Foulkes estimate = -431.54356581 Ry estimated scf accuracy < 0.00000028 Ry iteration # 54 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-10, avg # of iterations = 1.0 total cpu time spent up to now is 682.3 secs total energy = -431.54356577 Ry Harris-Foulkes estimate = -431.54356582 Ry estimated scf accuracy < 0.00000057 Ry iteration # 55 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-10, avg # of iterations = 1.0 total cpu time spent up to now is 693.9 secs total energy = -431.54356579 Ry Harris-Foulkes estimate = -431.54356581 Ry estimated scf accuracy < 0.00000021 Ry iteration # 56 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-10, avg # of iterations = 1.0 total cpu time spent up to now is 705.5 secs total energy = -431.54356579 Ry Harris-Foulkes estimate = -431.54356581 Ry estimated scf accuracy < 0.00000044 Ry iteration # 57 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-10, avg # of iterations = 1.0 total cpu time spent up to now is 717.2 secs total energy = -431.54356577 Ry Harris-Foulkes estimate = -431.54356583 Ry estimated scf accuracy < 0.00000201 Ry iteration # 58 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-10, avg # of iterations = 1.0 total cpu time spent up to now is 729.1 secs total energy = -431.54356580 Ry Harris-Foulkes estimate = -431.54356580 Ry estimated scf accuracy < 0.00000004 Ry iteration # 59 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-11, avg # of iterations = 1.0 total cpu time spent up to now is 740.5 secs total energy = -431.54356579 Ry Harris-Foulkes estimate = -431.54356581 Ry estimated scf accuracy < 0.00000069 Ry iteration # 60 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-11, avg # of iterations = 1.0 total cpu time spent up to now is 752.1 secs total energy = -431.54356577 Ry Harris-Foulkes estimate = -431.54356583 Ry estimated scf accuracy < 0.00000185 Ry iteration # 61 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-11, avg # of iterations = 1.0 total cpu time spent up to now is 764.5 secs total energy = -431.54356579 Ry Harris-Foulkes estimate = -431.54356581 Ry estimated scf accuracy < 0.00000024 Ry iteration # 62 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-11, avg # of iterations = 1.0 total cpu time spent up to now is 776.7 secs total energy = -431.54356576 Ry Harris-Foulkes estimate = -431.54356584 Ry estimated scf accuracy < 0.00000252 Ry iteration # 63 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-11, avg # of iterations = 1.0 total cpu time spent up to now is 788.1 secs total energy = -431.54356580 Ry Harris-Foulkes estimate = -431.54356580 Ry estimated scf accuracy < 0.00000003 Ry iteration # 64 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-11, avg # of iterations = 1.0 total cpu time spent up to now is 799.6 secs total energy = -431.54356580 Ry Harris-Foulkes estimate = -431.54356580 Ry estimated scf accuracy < 0.00000005 Ry iteration # 65 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-11, avg # of iterations = 1.0 total cpu time spent up to now is 811.1 secs total energy = -431.54356580 Ry Harris-Foulkes estimate = -431.54356580 Ry estimated scf accuracy < 0.00000002 Ry iteration # 66 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-11, avg # of iterations = 1.0 total cpu time spent up to now is 822.7 secs total energy = -431.54356580 Ry Harris-Foulkes estimate = -431.54356581 Ry estimated scf accuracy < 0.00000023 Ry iteration # 67 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-11, avg # of iterations = 1.0 total cpu time spent up to now is 834.4 secs total energy = -431.54356580 Ry Harris-Foulkes estimate = -431.54356581 Ry estimated scf accuracy < 0.00000038 Ry iteration # 68 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-11, avg # of iterations = 1.0 total cpu time spent up to now is 846.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10713 PWs) bands (ev): -73.9517 -73.9517 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0344 -22.0344 -19.7936 -19.7936 -19.7867 -19.7867 -18.1613 -18.1613 -17.6920 -17.6920 -17.6917 -17.6917 -17.5624 -17.5624 -17.5387 -17.5387 -17.5384 -17.5384 -8.9408 -8.9408 -6.7188 -6.7188 -5.9558 -5.9558 -5.9556 -5.9556 -4.3261 -4.3261 -4.3191 -4.3191 -4.1711 -4.1711 -3.7226 -3.7226 -3.7201 -3.7201 -3.6248 -3.6248 -3.4823 -3.4823 -3.4564 -3.4564 -3.4531 -3.4531 -2.9161 -2.9161 -2.9130 -2.9130 -2.6758 -2.6758 -2.5002 -2.5002 -2.4633 -2.4633 -2.4587 -2.4587 -2.4146 -2.4146 -2.4080 -2.4080 -2.3550 -2.3550 -2.1563 -2.1563 -2.1447 -2.1447 -2.1426 -2.1426 -2.0225 -2.0225 -2.0032 -2.0032 -2.0014 -2.0014 6.0239 6.0239 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 0.9981 0.9981 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2535 ( 10694 PWs) bands (ev): -73.9517 -73.9517 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0327 -22.0327 -19.7989 -19.7958 -19.7886 -19.7855 -18.1376 -18.1376 -17.7365 -17.7364 -17.6876 -17.6874 -17.5804 -17.5801 -17.5431 -17.5431 -17.4995 -17.4994 -8.9513 -8.9512 -6.6981 -6.6976 -5.9658 -5.9652 -5.9415 -5.9410 -4.3761 -4.3743 -4.3055 -4.3037 -4.1629 -4.1600 -3.7980 -3.7943 -3.6555 -3.6522 -3.5433 -3.5395 -3.4879 -3.4853 -3.3548 -3.3514 -3.2556 -3.2492 -3.1240 -3.1206 -2.9463 -2.9415 -2.8142 -2.8104 -2.6387 -2.6378 -2.5395 -2.5370 -2.4464 -2.4416 -2.4359 -2.4307 -2.3747 -2.3700 -2.2715 -2.2650 -2.2049 -2.1969 -2.1377 -2.1341 -2.0809 -2.0692 -2.0399 -2.0343 -2.0008 -1.9967 -1.9231 -1.9214 6.0476 6.0519 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 0.9994 0.5316 0.4134 0.0084 0.0047 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 = 0.0000 0.0000-0.5071 ( 10702 PWs) bands (ev): -73.9517 -73.9517 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0309 -22.0309 -19.8019 -19.8019 -19.7866 -19.7866 -18.1097 -18.1097 -17.7787 -17.7787 -17.6871 -17.6871 -17.5851 -17.5851 -17.5435 -17.5435 -17.4799 -17.4799 -8.9616 -8.9616 -6.6769 -6.6769 -5.9759 -5.9759 -5.9256 -5.9256 -4.4366 -4.4366 -4.2993 -4.2993 -4.1009 -4.1009 -3.7531 -3.7531 -3.6536 -3.6536 -3.5309 -3.5309 -3.4575 -3.4575 -3.3066 -3.3066 -3.1771 -3.1771 -3.0611 -3.0611 -2.9874 -2.9874 -2.8842 -2.8842 -2.8277 -2.8277 -2.6336 -2.6336 -2.5012 -2.5012 -2.3970 -2.3970 -2.3505 -2.3505 -2.2339 -2.2339 -2.2086 -2.2086 -2.1896 -2.1896 -2.0689 -2.0689 -1.9970 -1.9970 -1.9502 -1.9502 -1.8787 -1.8787 6.0377 6.0377 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 0.9999 0.9999 0.9974 0.9974 0.0670 0.0670 0.0110 0.0110 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2516 0.0317 ( 10694 PWs) bands (ev): -73.9517 -73.9517 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0327 -22.0327 -19.7989 -19.7958 -19.7886 -19.7855 -18.1376 -18.1376 -17.7365 -17.7364 -17.6876 -17.6874 -17.5804 -17.5801 -17.5431 -17.5431 -17.4995 -17.4994 -8.9513 -8.9512 -6.6981 -6.6976 -5.9658 -5.9652 -5.9415 -5.9410 -4.3761 -4.3743 -4.3055 -4.3037 -4.1629 -4.1600 -3.7980 -3.7943 -3.6555 -3.6522 -3.5433 -3.5395 -3.4879 -3.4853 -3.3548 -3.3514 -3.2556 -3.2492 -3.1239 -3.1206 -2.9463 -2.9415 -2.8142 -2.8104 -2.6387 -2.6378 -2.5395 -2.5370 -2.4464 -2.4416 -2.4359 -2.4307 -2.3747 -2.3700 -2.2715 -2.2650 -2.2049 -2.1969 -2.1377 -2.1341 -2.0809 -2.0692 -2.0399 -2.0343 -2.0008 -1.9967 -1.9231 -1.9214 6.0476 6.0519 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 0.9994 0.5316 0.4133 0.0084 0.0047 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 = 0.0000 0.2516 0.2852 ( 10697 PWs) bands (ev): -73.9517 -73.9517 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0310 -22.0310 -19.8027 -19.7973 -19.7906 -19.7852 -18.1160 -18.1160 -17.7536 -17.7534 -17.7066 -17.7063 -17.5955 -17.5952 -17.5306 -17.5304 -17.4829 -17.4827 -8.9621 -8.9621 -6.6778 -6.6773 -5.9548 -5.9543 -5.9441 -5.9438 -4.3766 -4.3707 -4.2467 -4.2384 -4.1675 -4.1655 -3.8123 -3.8063 -3.6721 -3.6682 -3.6015 -3.5981 -3.4248 -3.4227 -3.2951 -3.2885 -3.2417 -3.2360 -3.1170 -3.1110 -2.9936 -2.9929 -2.8941 -2.8887 -2.7135 -2.7105 -2.5326 -2.5305 -2.4668 -2.4644 -2.4382 -2.4329 -2.3583 -2.3536 -2.3024 -2.3018 -2.2142 -2.2096 -2.1074 -2.0968 -2.0716 -2.0658 -2.0054 -1.9935 -1.9699 -1.9630 -1.9172 -1.9113 6.0772 6.0797 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 0.9985 0.9979 0.9169 0.9130 0.0166 0.0118 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 0.2516-0.4754 ( 10712 PWs) bands (ev): -73.9517 -73.9517 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0293 -22.0293 -19.8040 -19.8017 -19.7900 -19.7877 -18.0867 -18.0867 -17.7821 -17.7820 -17.7210 -17.7209 -17.6001 -17.5999 -17.5265 -17.5263 -17.4686 -17.4685 -8.9727 -8.9727 -6.6577 -6.6571 -5.9607 -5.9606 -5.9307 -5.9298 -4.4202 -4.4172 -4.2749 -4.2696 -4.0834 -4.0800 -3.7226 -3.7210 -3.6933 -3.6855 -3.5457 -3.5391 -3.4905 -3.4855 -3.3421 -3.3405 -3.2534 -3.2486 -3.1133 -3.1083 -2.9942 -2.9889 -2.7558 -2.7463 -2.7151 -2.7108 -2.6007 -2.5938 -2.5264 -2.5223 -2.4240 -2.4193 -2.3935 -2.3911 -2.3356 -2.3343 -2.2117 -2.2091 -2.1713 -2.1684 -2.0655 -2.0550 -2.0188 -2.0124 -1.9386 -1.9338 -1.8710 -1.8671 6.1963 6.1976 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 0.9922 0.9914 0.0138 0.0115 0.0007 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2516-0.2219 ( 10689 PWs) bands (ev): -73.9516 -73.9516 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0310 -22.0310 -19.7991 -19.7991 -19.7892 -19.7891 -18.1127 -18.1127 -17.7414 -17.7412 -17.7224 -17.7222 -17.5970 -17.5967 -17.5273 -17.5272 -17.4841 -17.4839 -8.9620 -8.9619 -6.6781 -6.6774 -5.9625 -5.9618 -5.9380 -5.9368 -4.4163 -4.4144 -4.2849 -4.2835 -4.1490 -4.1466 -3.7370 -3.7341 -3.6322 -3.6276 -3.5406 -3.5368 -3.5073 -3.5016 -3.3826 -3.3779 -3.2305 -3.2242 -3.0855 -3.0783 -3.0005 -2.9937 -2.7956 -2.7886 -2.6069 -2.6002 -2.5632 -2.5558 -2.4686 -2.4617 -2.4344 -2.4313 -2.3809 -2.3760 -2.3098 -2.3030 -2.2427 -2.2382 -2.1983 -2.1873 -2.1096 -2.1007 -2.0308 -2.0300 -1.9733 -1.9675 -1.8732 -1.8693 6.2298 6.2397 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 0.9997 0.9996 0.9498 0.9199 0.1206 0.0897 0.0052 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5031-0.0634 ( 10702 PWs) bands (ev): -73.9517 -73.9517 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0309 -22.0309 -19.8019 -19.8019 -19.7866 -19.7866 -18.1097 -18.1097 -17.7787 -17.7787 -17.6871 -17.6871 -17.5851 -17.5851 -17.5435 -17.5435 -17.4799 -17.4799 -8.9616 -8.9616 -6.6769 -6.6769 -5.9759 -5.9759 -5.9256 -5.9256 -4.4366 -4.4366 -4.2993 -4.2993 -4.1009 -4.1009 -3.7531 -3.7531 -3.6536 -3.6536 -3.5309 -3.5309 -3.4575 -3.4575 -3.3066 -3.3066 -3.1772 -3.1772 -3.0611 -3.0611 -2.9874 -2.9874 -2.8842 -2.8842 -2.8277 -2.8277 -2.6336 -2.6336 -2.5012 -2.5012 -2.3970 -2.3970 -2.3505 -2.3505 -2.2339 -2.2339 -2.2086 -2.2086 -2.1896 -2.1896 -2.0689 -2.0689 -1.9970 -1.9970 -1.9502 -1.9502 -1.8787 -1.8787 6.0377 6.0377 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 0.9999 0.9999 0.9974 0.9974 0.0669 0.0669 0.0110 0.0110 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5031 0.1902 ( 10712 PWs) bands (ev): -73.9517 -73.9517 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0293 -22.0293 -19.8041 -19.8018 -19.7900 -19.7876 -18.0869 -18.0869 -17.7797 -17.7796 -17.7234 -17.7233 -17.6008 -17.6006 -17.5253 -17.5252 -17.4688 -17.4687 -8.9728 -8.9727 -6.6576 -6.6572 -5.9612 -5.9608 -5.9299 -5.9294 -4.4153 -4.4107 -4.2563 -4.2500 -4.1188 -4.1170 -3.7491 -3.7463 -3.6772 -3.6736 -3.5605 -3.5584 -3.4769 -3.4680 -3.3267 -3.3222 -3.2086 -3.2040 -3.1426 -3.1396 -2.9293 -2.9216 -2.8100 -2.8016 -2.6791 -2.6758 -2.6301 -2.6287 -2.6124 -2.6068 -2.4588 -2.4570 -2.3549 -2.3532 -2.2858 -2.2785 -2.1990 -2.1871 -2.1255 -2.1190 -2.1002 -2.0906 -2.0348 -2.0312 -1.9381 -1.9330 -1.8753 -1.8711 6.1534 6.1549 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 0.9981 0.9978 0.7653 0.6547 0.0055 0.0023 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 = 0.0000-0.5031-0.5704 ( 10692 PWs) bands (ev): -73.9517 -73.9517 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0277 -22.0277 -19.8048 -19.8048 -19.7901 -19.7901 -18.0591 -18.0591 -17.7920 -17.7920 -17.7526 -17.7526 -17.6039 -17.6039 -17.5204 -17.5204 -17.4573 -17.4573 -8.9837 -8.9837 -6.6378 -6.6378 -5.9427 -5.9427 -5.9368 -5.9368 -4.3939 -4.3939 -4.2608 -4.2608 -4.0622 -4.0622 -3.7739 -3.7739 -3.6347 -3.6347 -3.5815 -3.5815 -3.4867 -3.4867 -3.4379 -3.4379 -3.1294 -3.1294 -3.1030 -3.1030 -2.9371 -2.9371 -2.9266 -2.9266 -2.6613 -2.6613 -2.5937 -2.5937 -2.5203 -2.5203 -2.4340 -2.4340 -2.3931 -2.3931 -2.2730 -2.2730 -2.2143 -2.2143 -2.1821 -2.1821 -2.1292 -2.1292 -1.9960 -1.9960 -1.9355 -1.9355 -1.8640 -1.8640 6.2738 6.2738 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 0.5589 0.5589 0.0167 0.0167 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0279 0.0317 ( 10694 PWs) bands (ev): -73.9517 -73.9517 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0327 -22.0327 -19.7989 -19.7958 -19.7886 -19.7855 -18.1376 -18.1376 -17.7365 -17.7364 -17.6876 -17.6874 -17.5804 -17.5801 -17.5431 -17.5431 -17.4995 -17.4994 -8.9513 -8.9512 -6.6981 -6.6976 -5.9658 -5.9652 -5.9415 -5.9410 -4.3761 -4.3743 -4.3055 -4.3037 -4.1629 -4.1600 -3.7980 -3.7943 -3.6555 -3.6522 -3.5433 -3.5395 -3.4879 -3.4853 -3.3548 -3.3514 -3.2556 -3.2492 -3.1239 -3.1206 -2.9463 -2.9415 -2.8142 -2.8104 -2.6387 -2.6378 -2.5395 -2.5370 -2.4464 -2.4416 -2.4359 -2.4307 -2.3747 -2.3700 -2.2715 -2.2650 -2.2049 -2.1969 -2.1377 -2.1341 -2.0809 -2.0692 -2.0399 -2.0343 -2.0008 -1.9967 -1.9231 -1.9214 6.0476 6.0519 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 0.9994 0.5316 0.4134 0.0084 0.0047 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 0.0279 0.2852 ( 10697 PWs) bands (ev): -73.9517 -73.9517 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0310 -22.0310 -19.8027 -19.7973 -19.7906 -19.7852 -18.1160 -18.1160 -17.7536 -17.7534 -17.7066 -17.7063 -17.5955 -17.5952 -17.5306 -17.5304 -17.4829 -17.4827 -8.9621 -8.9621 -6.6778 -6.6773 -5.9548 -5.9543 -5.9441 -5.9438 -4.3766 -4.3707 -4.2467 -4.2384 -4.1675 -4.1655 -3.8123 -3.8063 -3.6721 -3.6682 -3.6015 -3.5981 -3.4248 -3.4227 -3.2951 -3.2885 -3.2417 -3.2360 -3.1170 -3.1110 -2.9936 -2.9929 -2.8941 -2.8887 -2.7135 -2.7105 -2.5326 -2.5305 -2.4668 -2.4644 -2.4382 -2.4329 -2.3583 -2.3536 -2.3024 -2.3017 -2.2142 -2.2096 -2.1074 -2.0968 -2.0716 -2.0658 -2.0054 -1.9935 -1.9699 -1.9630 -1.9172 -1.9113 6.0772 6.0797 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 0.9985 0.9979 0.9168 0.9130 0.0166 0.0118 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 0.0279-0.4754 ( 10712 PWs) bands (ev): -73.9517 -73.9517 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0293 -22.0293 -19.8041 -19.8018 -19.7900 -19.7876 -18.0869 -18.0869 -17.7797 -17.7796 -17.7234 -17.7233 -17.6008 -17.6006 -17.5253 -17.5252 -17.4688 -17.4687 -8.9728 -8.9727 -6.6576 -6.6572 -5.9612 -5.9608 -5.9299 -5.9294 -4.4153 -4.4107 -4.2563 -4.2500 -4.1188 -4.1170 -3.7491 -3.7463 -3.6772 -3.6736 -3.5605 -3.5584 -3.4769 -3.4680 -3.3267 -3.3222 -3.2086 -3.2040 -3.1426 -3.1396 -2.9293 -2.9216 -2.8100 -2.8016 -2.6791 -2.6758 -2.6301 -2.6287 -2.6124 -2.6068 -2.4588 -2.4570 -2.3549 -2.3532 -2.2858 -2.2785 -2.1990 -2.1871 -2.1255 -2.1190 -2.1002 -2.0906 -2.0348 -2.0312 -1.9381 -1.9330 -1.8753 -1.8711 6.1534 6.1549 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 0.9981 0.9978 0.7653 0.6547 0.0055 0.0023 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 0.0279-0.2219 ( 10689 PWs) bands (ev): -73.9516 -73.9516 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0310 -22.0310 -19.7991 -19.7991 -19.7892 -19.7891 -18.1127 -18.1127 -17.7414 -17.7412 -17.7224 -17.7222 -17.5970 -17.5967 -17.5273 -17.5272 -17.4841 -17.4839 -8.9620 -8.9619 -6.6781 -6.6774 -5.9625 -5.9618 -5.9380 -5.9368 -4.4163 -4.4144 -4.2849 -4.2835 -4.1490 -4.1466 -3.7370 -3.7341 -3.6322 -3.6276 -3.5406 -3.5368 -3.5073 -3.5016 -3.3827 -3.3779 -3.2305 -3.2242 -3.0855 -3.0783 -3.0005 -2.9937 -2.7956 -2.7886 -2.6069 -2.6003 -2.5632 -2.5558 -2.4686 -2.4617 -2.4344 -2.4313 -2.3809 -2.3760 -2.3098 -2.3030 -2.2427 -2.2382 -2.1983 -2.1873 -2.1096 -2.1007 -2.0309 -2.0300 -1.9733 -1.9675 -1.8732 -1.8693 6.2297 6.2397 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 0.9997 0.9996 0.9498 0.9199 0.1206 0.0897 0.0052 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2795 0.0634 ( 10697 PWs) bands (ev): -73.9517 -73.9517 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0310 -22.0310 -19.8027 -19.7973 -19.7906 -19.7852 -18.1160 -18.1160 -17.7536 -17.7534 -17.7066 -17.7063 -17.5955 -17.5952 -17.5306 -17.5304 -17.4829 -17.4827 -8.9621 -8.9621 -6.6778 -6.6773 -5.9548 -5.9543 -5.9441 -5.9438 -4.3766 -4.3707 -4.2467 -4.2384 -4.1675 -4.1655 -3.8123 -3.8063 -3.6721 -3.6682 -3.6015 -3.5981 -3.4248 -3.4227 -3.2951 -3.2885 -3.2417 -3.2360 -3.1170 -3.1110 -2.9936 -2.9929 -2.8941 -2.8887 -2.7135 -2.7105 -2.5326 -2.5305 -2.4668 -2.4644 -2.4382 -2.4329 -2.3583 -2.3536 -2.3024 -2.3018 -2.2142 -2.2096 -2.1074 -2.0968 -2.0716 -2.0658 -2.0054 -1.9936 -1.9699 -1.9630 -1.9172 -1.9113 6.0772 6.0797 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 0.9985 0.9979 0.9169 0.9130 0.0166 0.0118 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 0.2795 0.3169 ( 10706 PWs) bands (ev): -73.9517 -73.9517 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0294 -22.0294 -19.8060 -19.7992 -19.7919 -19.7850 -18.0931 -18.0931 -17.7637 -17.7632 -17.7311 -17.7306 -17.6108 -17.6108 -17.5211 -17.5209 -17.4663 -17.4661 -8.9716 -8.9716 -6.6548 -6.6546 -5.9472 -5.9470 -5.9328 -5.9327 -4.2894 -4.2811 -4.2526 -4.2525 -4.1908 -4.1810 -3.7866 -3.7860 -3.7325 -3.7299 -3.6989 -3.6936 -3.5043 -3.5011 -3.3443 -3.3417 -3.3071 -3.3001 -3.0069 -3.0024 -2.8937 -2.8927 -2.8280 -2.8254 -2.6515 -2.6506 -2.5848 -2.5838 -2.4695 -2.4675 -2.3652 -2.3591 -2.3091 -2.3090 -2.3027 -2.3010 -2.2271 -2.2124 -2.1522 -2.1376 -2.1374 -2.1342 -2.0667 -2.0499 -1.9812 -1.9699 -1.8846 -1.8844 6.1753 6.1756 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 0.9991 0.9986 0.9475 0.9469 0.9183 0.9085 0.0418 0.0145 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2795-0.4437 ( 10687 PWs) bands (ev): -73.9516 -73.9516 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0278 -22.0278 -19.8062 -19.8011 -19.7936 -19.7884 -18.0619 -18.0619 -17.7832 -17.7830 -17.7475 -17.7472 -17.6306 -17.6304 -17.5042 -17.5042 -17.4585 -17.4584 -8.9841 -8.9841 -6.6363 -6.6358 -5.9469 -5.9467 -5.9218 -5.9210 -4.3858 -4.3809 -4.2119 -4.2029 -4.1679 -4.1643 -3.7371 -3.7315 -3.6915 -3.6893 -3.6201 -3.6145 -3.5259 -3.5225 -3.3685 -3.3651 -3.2518 -3.2451 -3.0690 -3.0611 -2.9179 -2.9130 -2.7709 -2.7678 -2.6461 -2.6406 -2.5877 -2.5873 -2.5223 -2.5178 -2.4550 -2.4494 -2.3320 -2.3290 -2.3036 -2.2981 -2.2844 -2.2760 -2.2145 -2.2072 -2.0936 -2.0899 -2.0481 -2.0409 -1.9498 -1.9442 -1.8366 -1.8359 6.2955 6.2988 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 0.9898 0.9873 0.9232 0.8895 0.7462 0.6128 0.0169 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2795-0.1902 ( 10671 PWs) bands (ev): -73.9516 -73.9516 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0294 -22.0294 -19.8016 -19.7968 -19.7947 -19.7899 -18.0901 -18.0901 -17.7526 -17.7525 -17.7348 -17.7345 -17.6298 -17.6295 -17.4981 -17.4980 -17.4799 -17.4798 -8.9748 -8.9747 -6.6594 -6.6585 -5.9536 -5.9533 -5.9345 -5.9331 -4.4114 -4.4056 -4.2606 -4.2518 -4.1458 -4.1437 -3.7226 -3.7158 -3.6326 -3.6277 -3.5835 -3.5783 -3.4135 -3.4101 -3.3391 -3.3324 -3.2803 -3.2725 -3.1079 -3.1053 -2.9595 -2.9542 -2.8238 -2.8170 -2.6944 -2.6919 -2.6300 -2.6262 -2.5318 -2.5245 -2.4492 -2.4399 -2.3932 -2.3902 -2.3095 -2.3046 -2.2911 -2.2883 -2.1009 -2.0949 -2.0460 -2.0382 -2.0327 -2.0260 -1.9569 -1.9548 -1.8538 -1.8492 6.2783 6.2862 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 0.9487 0.9281 0.8280 0.7958 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 = 0.2500-0.4752-0.0317 ( 10712 PWs) bands (ev): -73.9517 -73.9517 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0293 -22.0293 -19.8040 -19.8017 -19.7900 -19.7877 -18.0867 -18.0867 -17.7821 -17.7820 -17.7210 -17.7209 -17.6001 -17.5999 -17.5265 -17.5264 -17.4686 -17.4685 -8.9727 -8.9727 -6.6577 -6.6571 -5.9607 -5.9606 -5.9306 -5.9298 -4.4202 -4.4172 -4.2749 -4.2696 -4.0834 -4.0800 -3.7226 -3.7210 -3.6933 -3.6855 -3.5457 -3.5391 -3.4905 -3.4856 -3.3421 -3.3405 -3.2534 -3.2486 -3.1133 -3.1083 -2.9942 -2.9889 -2.7558 -2.7463 -2.7151 -2.7108 -2.6007 -2.5938 -2.5264 -2.5223 -2.4240 -2.4193 -2.3935 -2.3911 -2.3356 -2.3343 -2.2117 -2.2091 -2.1713 -2.1684 -2.0655 -2.0550 -2.0188 -2.0124 -1.9386 -1.9338 -1.8710 -1.8671 6.1963 6.1976 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 0.9922 0.9914 0.0138 0.0115 0.0007 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4752 0.2219 ( 10687 PWs) bands (ev): -73.9516 -73.9516 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0278 -22.0278 -19.8062 -19.8011 -19.7936 -19.7884 -18.0619 -18.0619 -17.7832 -17.7830 -17.7475 -17.7472 -17.6306 -17.6304 -17.5042 -17.5042 -17.4585 -17.4584 -8.9841 -8.9841 -6.6363 -6.6358 -5.9469 -5.9467 -5.9218 -5.9210 -4.3858 -4.3809 -4.2119 -4.2029 -4.1679 -4.1643 -3.7371 -3.7315 -3.6915 -3.6893 -3.6201 -3.6145 -3.5259 -3.5225 -3.3685 -3.3651 -3.2518 -3.2451 -3.0690 -3.0611 -2.9179 -2.9130 -2.7709 -2.7678 -2.6461 -2.6406 -2.5877 -2.5873 -2.5223 -2.5178 -2.4550 -2.4494 -2.3320 -2.3290 -2.3036 -2.2981 -2.2844 -2.2760 -2.2145 -2.2072 -2.0936 -2.0899 -2.0481 -2.0409 -1.9498 -1.9442 -1.8366 -1.8359 6.2955 6.2988 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 0.9898 0.9873 0.9233 0.8895 0.7462 0.6128 0.0169 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4752-0.5388 ( 10705 PWs) bands (ev): -73.9517 -73.9517 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0262 -22.0262 -19.8055 -19.8023 -19.7954 -19.7922 -18.0321 -18.0321 -17.7937 -17.7936 -17.7667 -17.7665 -17.6551 -17.6549 -17.4841 -17.4841 -17.4549 -17.4548 -8.9987 -8.9986 -6.6192 -6.6188 -5.9303 -5.9297 -5.9222 -5.9215 -4.3560 -4.3539 -4.2487 -4.2483 -4.1359 -4.1319 -3.6970 -3.6952 -3.6671 -3.6609 -3.5821 -3.5792 -3.5044 -3.5009 -3.4095 -3.4052 -3.2021 -3.1964 -3.0615 -3.0516 -2.9279 -2.9261 -2.8477 -2.8430 -2.7733 -2.7660 -2.6337 -2.6286 -2.5287 -2.5244 -2.4795 -2.4740 -2.3622 -2.3579 -2.3119 -2.3065 -2.2401 -2.2363 -2.1788 -2.1704 -2.0924 -2.0835 -2.0235 -2.0162 -1.9646 -1.9592 -1.7818 -1.7800 6.3630 6.3692 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 0.9989 0.9985 0.9569 0.9371 0.1016 0.0785 0.0012 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4752-0.2852 ( 10702 PWs) bands (ev): -73.9517 -73.9517 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0278 -22.0278 -19.8021 -19.8020 -19.7927 -19.7927 -18.0629 -18.0628 -17.7833 -17.7833 -17.7371 -17.7367 -17.6447 -17.6443 -17.4877 -17.4876 -17.4700 -17.4700 -8.9875 -8.9874 -6.6407 -6.6399 -5.9474 -5.9471 -5.9279 -5.9269 -4.3949 -4.3930 -4.2677 -4.2663 -4.0964 -4.0938 -3.7141 -3.7064 -3.6495 -3.6462 -3.5541 -3.5494 -3.4281 -3.4200 -3.3123 -3.3063 -3.2291 -3.2247 -3.1206 -3.1126 -3.0334 -3.0303 -2.8557 -2.8499 -2.7451 -2.7396 -2.6551 -2.6513 -2.5526 -2.5440 -2.4889 -2.4833 -2.3926 -2.3884 -2.3273 -2.3205 -2.2476 -2.2426 -2.1006 -2.0961 -2.0411 -2.0382 -2.0164 -2.0105 -1.9523 -1.9441 -1.8091 -1.8058 6.2667 6.2686 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 0.9998 0.9856 0.9765 0.1640 0.1198 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 = 0.2500-0.2236 0.0000 ( 10689 PWs) bands (ev): -73.9516 -73.9516 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0310 -22.0310 -19.7991 -19.7991 -19.7892 -19.7891 -18.1127 -18.1127 -17.7414 -17.7412 -17.7224 -17.7222 -17.5970 -17.5967 -17.5273 -17.5272 -17.4841 -17.4839 -8.9620 -8.9619 -6.6781 -6.6774 -5.9625 -5.9618 -5.9380 -5.9368 -4.4163 -4.4144 -4.2849 -4.2835 -4.1490 -4.1466 -3.7370 -3.7341 -3.6322 -3.6276 -3.5406 -3.5368 -3.5073 -3.5016 -3.3827 -3.3779 -3.2305 -3.2242 -3.0855 -3.0783 -3.0005 -2.9937 -2.7956 -2.7886 -2.6069 -2.6003 -2.5632 -2.5558 -2.4686 -2.4617 -2.4344 -2.4313 -2.3809 -2.3760 -2.3098 -2.3030 -2.2427 -2.2382 -2.1983 -2.1873 -2.1096 -2.1007 -2.0309 -2.0300 -1.9733 -1.9675 -1.8732 -1.8693 6.2298 6.2397 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 0.9997 0.9996 0.9498 0.9199 0.1206 0.0897 0.0052 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2236 0.2535 ( 10671 PWs) bands (ev): -73.9516 -73.9516 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0294 -22.0294 -19.8016 -19.7968 -19.7947 -19.7899 -18.0901 -18.0901 -17.7526 -17.7525 -17.7348 -17.7345 -17.6298 -17.6295 -17.4981 -17.4980 -17.4799 -17.4798 -8.9748 -8.9747 -6.6594 -6.6585 -5.9536 -5.9533 -5.9345 -5.9331 -4.4114 -4.4056 -4.2606 -4.2518 -4.1459 -4.1437 -3.7226 -3.7158 -3.6326 -3.6277 -3.5835 -3.5783 -3.4135 -3.4101 -3.3391 -3.3324 -3.2803 -3.2725 -3.1079 -3.1053 -2.9595 -2.9542 -2.8238 -2.8170 -2.6944 -2.6919 -2.6300 -2.6262 -2.5318 -2.5245 -2.4493 -2.4399 -2.3932 -2.3902 -2.3095 -2.3046 -2.2911 -2.2883 -2.1009 -2.0949 -2.0460 -2.0382 -2.0327 -2.0260 -1.9569 -1.9548 -1.8538 -1.8492 6.2783 6.2862 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 0.9487 0.9281 0.8280 0.7958 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 = 0.2500-0.2236-0.5071 ( 10702 PWs) bands (ev): -73.9517 -73.9517 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0278 -22.0278 -19.8021 -19.8020 -19.7927 -19.7927 -18.0629 -18.0628 -17.7834 -17.7833 -17.7371 -17.7367 -17.6447 -17.6443 -17.4877 -17.4876 -17.4700 -17.4700 -8.9875 -8.9874 -6.6407 -6.6399 -5.9474 -5.9471 -5.9279 -5.9269 -4.3949 -4.3930 -4.2677 -4.2663 -4.0964 -4.0938 -3.7141 -3.7064 -3.6495 -3.6462 -3.5541 -3.5494 -3.4281 -3.4200 -3.3123 -3.3063 -3.2291 -3.2247 -3.1206 -3.1126 -3.0334 -3.0303 -2.8557 -2.8499 -2.7451 -2.7396 -2.6551 -2.6513 -2.5526 -2.5440 -2.4889 -2.4833 -2.3926 -2.3884 -2.3273 -2.3205 -2.2476 -2.2426 -2.1006 -2.0961 -2.0411 -2.0382 -2.0164 -2.0105 -1.9523 -1.9441 -1.8091 -1.8058 6.2667 6.2686 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 0.9998 0.9856 0.9765 0.1640 0.1198 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 = 0.2500-0.2236-0.2535 ( 10671 PWs) bands (ev): -73.9516 -73.9516 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0294 -22.0294 -19.8016 -19.7968 -19.7947 -19.7899 -18.0901 -18.0901 -17.7526 -17.7525 -17.7348 -17.7345 -17.6298 -17.6295 -17.4981 -17.4980 -17.4799 -17.4798 -8.9748 -8.9747 -6.6594 -6.6585 -5.9536 -5.9533 -5.9345 -5.9331 -4.4114 -4.4056 -4.2606 -4.2518 -4.1459 -4.1437 -3.7226 -3.7158 -3.6326 -3.6277 -3.5835 -3.5783 -3.4135 -3.4101 -3.3391 -3.3324 -3.2803 -3.2725 -3.1079 -3.1053 -2.9595 -2.9542 -2.8238 -2.8170 -2.6944 -2.6919 -2.6300 -2.6262 -2.5318 -2.5245 -2.4493 -2.4399 -2.3932 -2.3902 -2.3095 -2.3046 -2.2911 -2.2883 -2.1009 -2.0949 -2.0460 -2.0382 -2.0327 -2.0260 -1.9569 -1.9548 -1.8538 -1.8492 6.2783 6.2862 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 0.9487 0.9281 0.8280 0.7957 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 =-0.5000-0.0559-0.0634 ( 10702 PWs) bands (ev): -73.9517 -73.9517 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0309 -22.0309 -19.8019 -19.8019 -19.7866 -19.7866 -18.1097 -18.1097 -17.7787 -17.7787 -17.6871 -17.6871 -17.5851 -17.5851 -17.5435 -17.5435 -17.4799 -17.4799 -8.9616 -8.9616 -6.6769 -6.6769 -5.9759 -5.9759 -5.9256 -5.9256 -4.4366 -4.4366 -4.2993 -4.2993 -4.1009 -4.1009 -3.7531 -3.7531 -3.6536 -3.6536 -3.5309 -3.5309 -3.4575 -3.4575 -3.3066 -3.3066 -3.1772 -3.1772 -3.0611 -3.0611 -2.9874 -2.9874 -2.8842 -2.8842 -2.8277 -2.8277 -2.6336 -2.6336 -2.5012 -2.5012 -2.3970 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9898 0.9873 0.9232 0.8895 0.7462 0.6128 0.0169 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1957-0.5388 ( 10705 PWs) bands (ev): -73.9517 -73.9517 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0262 -22.0262 -19.8055 -19.8022 -19.7954 -19.7922 -18.0321 -18.0321 -17.7937 -17.7936 -17.7667 -17.7665 -17.6551 -17.6549 -17.4841 -17.4841 -17.4549 -17.4548 -8.9987 -8.9986 -6.6192 -6.6188 -5.9303 -5.9297 -5.9222 -5.9215 -4.3560 -4.3539 -4.2487 -4.2483 -4.1359 -4.1319 -3.6970 -3.6952 -3.6671 -3.6609 -3.5821 -3.5792 -3.5044 -3.5009 -3.4095 -3.4052 -3.2021 -3.1964 -3.0615 -3.0516 -2.9279 -2.9261 -2.8477 -2.8430 -2.7733 -2.7660 -2.6337 -2.6286 -2.5287 -2.5244 -2.4794 -2.4740 -2.3622 -2.3579 -2.3119 -2.3065 -2.2401 -2.2363 -2.1788 -2.1704 -2.0924 -2.0834 -2.0235 -2.0162 -1.9646 -1.9592 -1.7818 -1.7799 6.3631 6.3693 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 0.9989 0.9985 0.9569 0.9371 0.1016 0.0785 0.0012 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1957-0.2852 ( 10702 PWs) bands (ev): -73.9517 -73.9517 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0278 -22.0278 -19.8021 -19.8020 -19.7927 -19.7927 -18.0629 -18.0628 -17.7833 -17.7833 -17.7371 -17.7367 -17.6447 -17.6443 -17.4877 -17.4876 -17.4700 -17.4700 -8.9875 -8.9874 -6.6407 -6.6399 -5.9474 -5.9471 -5.9279 -5.9269 -4.3949 -4.3930 -4.2677 -4.2663 -4.0964 -4.0938 -3.7141 -3.7064 -3.6495 -3.6462 -3.5541 -3.5494 -3.4281 -3.4200 -3.3123 -3.3063 -3.2291 -3.2247 -3.1206 -3.1126 -3.0334 -3.0303 -2.8557 -2.8499 -2.7451 -2.7396 -2.6551 -2.6513 -2.5526 -2.5440 -2.4889 -2.4833 -2.3926 -2.3884 -2.3273 -2.3205 -2.2476 -2.2426 -2.1006 -2.0961 -2.0411 -2.0382 -2.0164 -2.0105 -1.9523 -1.9441 -1.8091 -1.8058 6.2667 6.2686 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 0.9998 0.9856 0.9765 0.1640 0.1198 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 =-0.5000-0.5590-0.1267 ( 10692 PWs) bands (ev): -73.9517 -73.9517 -40.9018 -40.9018 -40.6163 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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 0.9999 0.9999 0.5588 0.5588 0.0167 0.0167 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5590 0.1268 ( 10705 PWs) bands (ev): -73.9517 -73.9517 -40.9018 -40.9018 -40.6163 -40.6163 -40.6123 -40.6123 -22.0262 -22.0262 -19.8055 -19.8023 -19.7954 -19.7922 -18.0321 -18.0321 -17.7937 -17.7936 -17.7667 -17.7665 -17.6551 -17.6549 -17.4841 -17.4841 -17.4549 -17.4548 -8.9987 -8.9986 -6.6192 -6.6188 -5.9303 -5.9297 -5.9222 -5.9215 -4.3560 -4.3539 -4.2487 -4.2483 -4.1359 -4.1319 -3.6970 -3.6952 -3.6671 -3.6609 -3.5821 -3.5792 -3.5044 -3.5009 -3.4095 -3.4052 -3.2021 -3.1964 -3.0615 -3.0516 -2.9279 -2.9261 -2.8477 -2.8430 -2.7733 -2.7660 -2.6337 -2.6286 -2.5287 -2.5244 -2.4795 -2.4740 -2.3622 -2.3579 -2.3119 -2.3065 -2.2401 -2.2363 -2.1788 -2.1704 -2.0924 -2.0835 -2.0235 -2.0162 -1.9646 -1.9592 -1.7818 -1.7799 6.3631 6.3692 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 0.9989 0.9985 0.9568 0.9371 0.1016 0.0785 0.0012 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5590-0.6338 ( 10718 PWs) bands (ev): -73.9517 -73.9517 -40.9019 -40.9019 -40.6163 -40.6163 -40.6123 -40.6123 -22.0247 -22.0247 -19.8036 -19.8036 -19.7968 -19.7968 -17.9970 -17.9970 -17.7948 -17.7948 -17.7943 -17.7943 -17.6859 -17.6859 -17.4576 -17.4576 -17.4575 -17.4575 -9.0135 -9.0135 -6.6002 -6.6002 -5.9119 -5.9119 -5.9118 -5.9118 -4.2687 -4.2687 -4.2444 -4.2444 -4.2347 -4.2347 -3.6491 -3.6491 -3.6037 -3.6037 -3.5974 -3.5974 -3.4824 -3.4824 -3.4798 -3.4798 -3.2449 -3.2449 -3.0645 -3.0645 -2.8696 -2.8696 -2.8294 -2.8294 -2.8290 -2.8290 -2.5742 -2.5742 -2.5698 -2.5698 -2.4303 -2.4303 -2.3791 -2.3791 -2.3761 -2.3761 -2.2463 -2.2463 -2.2437 -2.2437 -2.0300 -2.0300 -2.0134 -2.0134 -1.9997 -1.9997 -1.7218 -1.7218 6.4671 6.4684 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 0.9997 0.9997 0.9996 0.9996 0.1516 0.1516 0.1284 0.1284 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.2698 ev ! total energy = -431.54356580 Ry Harris-Foulkes estimate = -431.54356580 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -307.26092517 Ry hartree contribution = 174.24401202 Ry xc contribution = -86.94478794 Ry ewald contribution = -211.58070533 Ry smearing contrib. (-TS) = -0.00115938 Ry convergence has been achieved in 68 iterations Writing output data file MgPHO9.save init_run : 11.03s CPU 5.88s WALL ( 1 calls) electrons : 1539.91s CPU 838.37s WALL ( 1 calls) Called by init_run: wfcinit : 9.39s CPU 4.88s WALL ( 1 calls) potinit : 0.36s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 1254.05s CPU 685.44s WALL ( 68 calls) sum_band : 273.11s CPU 145.39s WALL ( 68 calls) v_of_rho : 0.82s CPU 0.43s WALL ( 69 calls) v_h : 0.06s CPU 0.03s WALL ( 69 calls) v_xc : 0.76s CPU 0.39s WALL ( 69 calls) newd : 10.39s CPU 6.26s WALL ( 69 calls) mix_rho : 0.86s CPU 0.45s WALL ( 68 calls) Called by c_bands: init_us_2 : 3.53s CPU 1.89s WALL ( 4932 calls) cegterg : 1229.86s CPU 673.01s WALL ( 2448 calls) Called by sum_band: sum_band:bec : 18.40s CPU 9.31s WALL ( 2448 calls) addusdens : 6.37s CPU 4.11s WALL ( 68 calls) Called by *egterg: h_psi : 901.08s CPU 486.68s WALL ( 5855 calls) s_psi : 37.78s CPU 19.85s WALL ( 5855 calls) g_psi : 0.74s CPU 0.43s WALL ( 3371 calls) cdiaghg : 185.45s CPU 108.51s WALL ( 5819 calls) cegterg:over : 36.12s CPU 20.45s WALL ( 3371 calls) cegterg:upda : 22.61s CPU 12.11s WALL ( 3371 calls) cegterg:last : 12.16s CPU 7.31s WALL ( 2448 calls) cdiaghg:chol : 7.65s CPU 4.59s WALL ( 5819 calls) cdiaghg:inve : 4.15s CPU 2.53s WALL ( 5819 calls) cdiaghg:para : 10.62s CPU 6.50s WALL ( 11638 calls) Called by h_psi: h_psi:vloc : 817.08s CPU 442.33s WALL ( 5855 calls) h_psi:vnl : 82.21s CPU 43.39s WALL ( 5855 calls) add_vuspsi : 41.80s CPU 21.93s WALL ( 5855 calls) General routines calbec : 60.27s CPU 31.66s WALL ( 8303 calls) fft : 2.56s CPU 1.40s WALL ( 2123 calls) ffts : 0.47s CPU 0.26s WALL ( 548 calls) fftw : 1004.18s CPU 542.23s WALL ( 2121964 calls) interpolate : 1.10s CPU 0.62s WALL ( 548 calls) Parallel routines fft_scatter : 728.21s CPU 391.11s WALL ( 2124635 calls) PWSCF : 26m 0.87s CPU 14m22.86s WALL This run was terminated on: 3:10:12 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=