Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:55:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 46 13 2619 1246 186 Max 76 47 15 2624 1258 189 Sum 2713 1663 475 94349 45083 6735 bravais-lattice index = 14 lattice parameter (alat) = 10.1097 a.u. unit-cell volume = 736.1954 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 10.109656 celldm(2)= 1.000000 celldm(3)= 0.822722 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.822722 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.215477 ) 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 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) 6 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 23 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2430954), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4861908), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2430954), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4861908), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2430954), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4861908), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2430954), wk = 0.0480000 k( 12) = ( 0.2000000 0.3464102 0.4861908), wk = 0.0480000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2430954), wk = 0.0480000 k( 15) = ( 0.2000000 0.5773503 0.4861908), wk = 0.0480000 k( 16) = ( 0.0000000 -0.2309401 0.2430954), wk = 0.0480000 k( 17) = ( 0.0000000 -0.2309401 0.4861908), wk = 0.0480000 k( 18) = ( 0.0000000 -0.4618802 0.2430954), wk = 0.0480000 k( 19) = ( 0.0000000 -0.4618802 0.4861908), wk = 0.0480000 k( 20) = ( -0.2000000 -0.3464102 0.2430954), wk = 0.0480000 k( 21) = ( -0.2000000 -0.3464102 0.4861908), wk = 0.0480000 k( 22) = ( -0.2000000 -0.5773503 0.2430954), wk = 0.0480000 k( 23) = ( -0.2000000 -0.5773503 0.4861908), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0480000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0480000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0480000 k( 16) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0480000 k( 17) = ( 0.0000000 -0.2000000 0.4000000), wk = 0.0480000 k( 18) = ( 0.0000000 -0.4000000 0.2000000), wk = 0.0480000 k( 19) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0480000 k( 20) = ( -0.2000000 -0.2000000 0.2000000), wk = 0.0480000 k( 21) = ( -0.2000000 -0.2000000 0.4000000), wk = 0.0480000 k( 22) = ( -0.2000000 -0.4000000 0.2000000), wk = 0.0480000 k( 23) = ( -0.2000000 -0.4000000 0.4000000), wk = 0.0480000 Dense grid: 94349 G-vectors FFT dimensions: ( 64, 64, 54) Smooth grid: 45083 G-vectors FFT dimensions: ( 50, 50, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 320, 86) NL pseudopotentials 0.34 Mb ( 160, 138) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2624) G-vector shells 0.01 Mb ( 1200) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.68 Mb ( 320, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.36 Mb ( 138, 2, 86) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000016 0.000000 Initial potential from superposition of free atoms starting charge 71.99717, renormalised to 72.00000 Starting wfc are 90 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 25.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 total cpu time spent up to now is 10.1 secs total energy = -581.45082706 Ry Harris-Foulkes estimate = -583.20927409 Ry estimated scf accuracy < 2.48453867 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-03, avg # of iterations = 3.7 total cpu time spent up to now is 16.9 secs total energy = -582.16059710 Ry Harris-Foulkes estimate = -583.24412148 Ry estimated scf accuracy < 2.22742259 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 2.0 total cpu time spent up to now is 21.1 secs total energy = -582.26085964 Ry Harris-Foulkes estimate = -582.39025849 Ry estimated scf accuracy < 0.21305875 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 4.3 total cpu time spent up to now is 28.7 secs total energy = -582.58472503 Ry Harris-Foulkes estimate = -582.74709873 Ry estimated scf accuracy < 0.48690563 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 1.4 total cpu time spent up to now is 32.8 secs total energy = -582.57835838 Ry Harris-Foulkes estimate = -582.60375219 Ry estimated scf accuracy < 0.15452115 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 3.0 total cpu time spent up to now is 38.3 secs total energy = -582.61041321 Ry Harris-Foulkes estimate = -582.60750227 Ry estimated scf accuracy < 0.02132495 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 3.2 total cpu time spent up to now is 43.0 secs total energy = -582.60771777 Ry Harris-Foulkes estimate = -582.61072431 Ry estimated scf accuracy < 0.02865232 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 1.0 total cpu time spent up to now is 46.9 secs total energy = -582.60491564 Ry Harris-Foulkes estimate = -582.60796162 Ry estimated scf accuracy < 0.02193221 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-05, avg # of iterations = 1.0 total cpu time spent up to now is 50.8 secs total energy = -582.60501559 Ry Harris-Foulkes estimate = -582.60531726 Ry estimated scf accuracy < 0.01337430 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-05, avg # of iterations = 1.0 total cpu time spent up to now is 55.4 secs total energy = -582.60445159 Ry Harris-Foulkes estimate = -582.60513126 Ry estimated scf accuracy < 0.01202829 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-05, avg # of iterations = 1.0 total cpu time spent up to now is 59.3 secs total energy = -582.60166968 Ry Harris-Foulkes estimate = -582.60451692 Ry estimated scf accuracy < 0.01002981 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-05, avg # of iterations = 3.0 total cpu time spent up to now is 64.0 secs total energy = -582.60216419 Ry Harris-Foulkes estimate = -582.60228783 Ry estimated scf accuracy < 0.00251047 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-06, avg # of iterations = 4.7 total cpu time spent up to now is 70.0 secs total energy = -582.60228191 Ry Harris-Foulkes estimate = -582.60243694 Ry estimated scf accuracy < 0.00136882 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-06, avg # of iterations = 2.4 total cpu time spent up to now is 74.3 secs total energy = -582.60178934 Ry Harris-Foulkes estimate = -582.60230581 Ry estimated scf accuracy < 0.00093493 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 3.7 total cpu time spent up to now is 80.9 secs total energy = -582.60210623 Ry Harris-Foulkes estimate = -582.60215005 Ry estimated scf accuracy < 0.00012383 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 2.4 total cpu time spent up to now is 85.3 secs total energy = -582.60209216 Ry Harris-Foulkes estimate = -582.60211247 Ry estimated scf accuracy < 0.00004573 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-08, avg # of iterations = 3.4 total cpu time spent up to now is 91.6 secs total energy = -582.60211528 Ry Harris-Foulkes estimate = -582.60212100 Ry estimated scf accuracy < 0.00002316 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-08, avg # of iterations = 1.0 total cpu time spent up to now is 95.5 secs total energy = -582.60210704 Ry Harris-Foulkes estimate = -582.60211554 Ry estimated scf accuracy < 0.00001290 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-08, avg # of iterations = 3.0 total cpu time spent up to now is 101.6 secs total energy = -582.60211225 Ry Harris-Foulkes estimate = -582.60211331 Ry estimated scf accuracy < 0.00000461 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-09, avg # of iterations = 1.0 total cpu time spent up to now is 105.6 secs total energy = -582.60211179 Ry Harris-Foulkes estimate = -582.60211236 Ry estimated scf accuracy < 0.00000271 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-09, avg # of iterations = 2.2 total cpu time spent up to now is 110.5 secs total energy = -582.60211173 Ry Harris-Foulkes estimate = -582.60211205 Ry estimated scf accuracy < 0.00000066 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-10, avg # of iterations = 3.3 total cpu time spent up to now is 115.9 secs total energy = -582.60211185 Ry Harris-Foulkes estimate = -582.60211185 Ry estimated scf accuracy < 0.00000003 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-11, avg # of iterations = 4.0 total cpu time spent up to now is 123.2 secs total energy = -582.60211186 Ry Harris-Foulkes estimate = -582.60211190 Ry estimated scf accuracy < 0.00000009 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-11, avg # of iterations = 3.0 total cpu time spent up to now is 129.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5613 PWs) bands (ev): -67.6267 -67.6267 -67.6240 -67.6240 -67.5397 -67.5397 -34.5840 -34.5840 -34.5734 -34.5734 -34.4913 -34.4913 -34.2991 -34.2991 -34.2949 -34.2949 -34.2913 -34.2913 -34.2804 -34.2804 -34.2034 -34.2034 -34.2018 -34.2018 -14.4313 -14.4313 -13.0970 -13.0970 -13.0963 -13.0963 -13.0647 -13.0647 -13.0639 -13.0639 -12.6570 -12.6570 -2.7648 -2.7648 -0.6638 -0.6638 -0.6629 -0.6629 -0.6256 -0.6256 -0.6246 -0.6246 0.0250 0.0250 1.0637 1.0637 2.0191 2.0191 2.0318 2.0318 2.0325 2.0325 2.0454 2.0454 2.0829 2.0829 3.1113 3.1113 3.2691 3.2691 3.3838 3.3838 3.4050 3.4050 4.1883 4.1883 4.2129 4.2129 9.2546 9.2546 12.6241 12.6241 14.4152 14.4152 14.4235 14.4235 14.4685 14.4685 14.5799 14.5799 14.5883 14.5883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.2431 ( 5660 PWs) bands (ev): -67.6268 -67.6268 -67.6240 -67.6240 -67.5397 -67.5397 -34.5840 -34.5840 -34.5735 -34.5735 -34.4914 -34.4914 -34.2992 -34.2992 -34.2950 -34.2950 -34.2915 -34.2915 -34.2804 -34.2804 -34.2036 -34.2036 -34.2019 -34.2019 -14.3059 -14.3059 -13.0907 -13.0907 -13.0900 -13.0900 -13.0580 -13.0580 -13.0573 -13.0573 -12.8420 -12.8420 -2.4518 -2.4518 -0.9474 -0.9474 -0.9470 -0.9470 -0.8607 -0.8607 -0.8601 -0.8601 -0.0115 -0.0115 1.2339 1.2339 1.8049 1.8049 2.3540 2.3540 2.3670 2.3670 2.4029 2.4029 2.4161 2.4161 2.8750 2.8750 3.0150 3.0150 3.4744 3.4744 3.4949 3.4949 4.1209 4.1209 4.1450 4.1450 9.8238 9.8238 12.8815 12.8815 14.4944 14.4944 14.4999 14.4999 14.5366 14.5366 14.6822 14.6822 14.6879 14.6879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.4862 ( 5684 PWs) bands (ev): -67.6268 -67.6268 -67.6240 -67.6240 -67.5397 -67.5397 -34.5841 -34.5841 -34.5736 -34.5736 -34.4914 -34.4914 -34.2991 -34.2991 -34.2952 -34.2952 -34.2917 -34.2917 -34.2804 -34.2804 -34.2037 -34.2037 -34.2019 -34.2019 -13.9975 -13.9975 -13.2434 -13.2434 -13.0804 -13.0804 -13.0797 -13.0797 -13.0472 -13.0472 -13.0465 -13.0465 -1.7022 -1.7022 -1.2922 -1.2922 -1.2920 -1.2920 -1.1805 -1.1805 -1.1802 -1.1802 -0.4525 -0.4525 1.6884 1.6884 1.7190 1.7190 2.3173 2.3173 2.4225 2.4225 2.8373 2.8373 2.8494 2.8494 2.8791 2.8791 2.8913 2.8913 3.6855 3.6855 3.7038 3.7038 3.9725 3.9725 3.9946 3.9946 10.9500 10.9500 13.1799 13.1799 14.5416 14.5416 14.6626 14.6626 14.6629 14.6629 14.8934 14.8934 14.8942 14.8942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.2309-0.0000 ( 5633 PWs) bands (ev): -67.6265 -67.6265 -67.6242 -67.6242 -67.5397 -67.5397 -34.5831 -34.5831 -34.5741 -34.5741 -34.4916 -34.4916 -34.2988 -34.2988 -34.2958 -34.2958 -34.2904 -34.2904 -34.2801 -34.2801 -34.2034 -34.2034 -34.2026 -34.2026 -14.3328 -14.3328 -13.3407 -13.3407 -13.2600 -13.2600 -12.9454 -12.9454 -12.8902 -12.8902 -12.6569 -12.6569 -2.6276 -2.6276 -1.1144 -1.1144 -0.9779 -0.9779 -0.3567 -0.3567 -0.2745 -0.2745 0.0766 0.0766 1.0415 1.0415 1.8021 1.8021 1.8989 1.8989 2.0466 2.0466 2.3101 2.3101 2.4662 2.4662 3.0901 3.0901 3.2571 3.2571 3.3496 3.3496 3.4969 3.4969 3.7486 3.7486 4.1662 4.1662 9.8635 9.8635 13.0119 13.0119 13.7129 13.7129 13.9287 13.9287 14.4875 14.4875 14.7014 14.7014 14.8671 14.8671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.2309 0.2431 ( 5644 PWs) bands (ev): -67.6265 -67.6265 -67.6242 -67.6242 -67.5397 -67.5397 -34.5832 -34.5832 -34.5742 -34.5742 -34.4916 -34.4916 -34.2988 -34.2988 -34.2959 -34.2959 -34.2905 -34.2905 -34.2801 -34.2801 -34.2035 -34.2035 -34.2026 -34.2026 -14.2135 -14.2135 -13.3035 -13.3035 -13.2327 -13.2327 -12.9615 -12.9615 -12.9198 -12.9198 -12.8257 -12.8257 -2.3517 -2.3517 -1.2841 -1.2841 -1.1693 -1.1693 -0.7076 -0.7076 -0.6115 -0.6115 0.0396 0.0396 1.2894 1.2894 1.7767 1.7767 2.1808 2.1808 2.3414 2.3414 2.4543 2.4543 2.6726 2.6726 3.1049 3.1049 3.2434 3.2434 3.3308 3.3308 3.3801 3.3801 3.8049 3.8049 4.0867 4.0867 10.3246 10.3246 13.2475 13.2475 13.7615 13.7615 13.8815 13.8815 14.5712 14.5712 14.8519 14.8519 15.0504 15.0507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.2309 0.4862 ( 5642 PWs) bands (ev): -67.6265 -67.6265 -67.6242 -67.6242 -67.5397 -67.5397 -34.5832 -34.5832 -34.5742 -34.5742 -34.4917 -34.4917 -34.2988 -34.2988 -34.2959 -34.2959 -34.2906 -34.2906 -34.2801 -34.2801 -34.2036 -34.2036 -34.2026 -34.2026 -13.9228 -13.9228 -13.2310 -13.2310 -13.1930 -13.1930 -13.1782 -13.1782 -12.9929 -12.9929 -12.9860 -12.9860 -1.6935 -1.6935 -1.4463 -1.4463 -1.3372 -1.3372 -1.1980 -1.1980 -1.0828 -1.0828 -0.4905 -0.4905 1.8360 1.8360 1.8824 1.8824 2.3802 2.3802 2.4234 2.4234 2.8609 2.8609 2.9432 2.9432 2.9616 2.9616 3.0593 3.0593 3.5054 3.5054 3.6162 3.6162 3.7746 3.7746 3.9103 3.9103 11.3005 11.3005 13.5522 13.5522 13.8370 13.8370 14.0093 14.0093 14.4789 14.4789 14.9080 14.9080 15.5289 15.5290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.4619-0.0000 ( 5624 PWs) bands (ev): -67.6260 -67.6260 -67.6248 -67.6248 -67.5397 -67.5397 -34.5812 -34.5812 -34.5758 -34.5758 -34.4921 -34.4921 -34.2991 -34.2991 -34.2959 -34.2959 -34.2881 -34.2881 -34.2810 -34.2810 -34.2041 -34.2041 -34.2028 -34.2028 -14.0633 -14.0633 -13.6978 -13.6978 -13.3674 -13.3674 -12.9000 -12.9000 -12.7484 -12.7484 -12.6746 -12.6746 -2.2433 -2.2433 -1.6947 -1.6947 -1.1625 -1.1625 -0.2326 -0.2326 -0.1118 -0.1118 0.2633 0.2633 1.1140 1.1140 1.8264 1.8264 1.9494 1.9494 2.0292 2.0292 2.4866 2.4866 2.5267 2.5267 2.7540 2.7540 2.9173 2.9173 3.2971 3.2971 3.7171 3.7171 3.8851 3.8851 4.0215 4.0215 11.1409 11.1409 12.5028 12.5028 13.4140 13.4140 13.7220 13.7220 14.1973 14.1973 14.6016 14.6016 14.9791 14.9791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.4619 0.2431 ( 5628 PWs) bands (ev): -67.6260 -67.6260 -67.6248 -67.6248 -67.5397 -67.5397 -34.5812 -34.5812 -34.5759 -34.5759 -34.4921 -34.4921 -34.2991 -34.2991 -34.2959 -34.2959 -34.2881 -34.2881 -34.2810 -34.2810 -34.2041 -34.2041 -34.2029 -34.2029 -13.9624 -13.9624 -13.6259 -13.6259 -13.3322 -13.3322 -12.9276 -12.9276 -12.8279 -12.8279 -12.8017 -12.8017 -2.0758 -2.0758 -1.6928 -1.6928 -1.3665 -1.3665 -0.6203 -0.6203 -0.3494 -0.3494 0.0127 0.0127 1.3093 1.3093 1.9621 1.9621 2.1892 2.1892 2.2978 2.2978 2.5592 2.5592 2.7046 2.7046 2.8019 2.8019 3.1992 3.1992 3.4460 3.4460 3.5814 3.5814 3.7499 3.7499 3.9098 3.9098 11.4187 11.4187 12.6301 12.6301 13.1823 13.1823 14.0537 14.0537 14.5354 14.5354 14.8863 14.8863 15.0802 15.0802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.4619 0.4862 ( 5626 PWs) bands (ev): -67.6260 -67.6260 -67.6248 -67.6248 -67.5397 -67.5397 -34.5812 -34.5812 -34.5759 -34.5759 -34.4921 -34.4921 -34.2992 -34.2992 -34.2960 -34.2960 -34.2881 -34.2881 -34.2810 -34.2810 -34.2041 -34.2041 -34.2030 -34.2030 -13.7224 -13.7224 -13.4620 -13.4620 -13.2615 -13.2615 -13.0992 -13.0992 -13.0027 -13.0027 -12.9716 -12.9716 -1.6736 -1.6736 -1.5764 -1.5764 -1.4525 -1.4525 -1.2025 -1.2025 -0.9080 -0.9080 -0.6499 -0.6499 1.9787 1.9787 2.2663 2.2663 2.4435 2.4435 2.5817 2.5817 2.7668 2.7668 2.9406 2.9406 3.0476 3.0476 3.3613 3.3613 3.4169 3.4169 3.4287 3.4287 3.5932 3.5932 3.6806 3.6806 12.0701 12.0701 12.9321 12.9321 13.3295 13.3295 14.0771 14.0771 14.6703 14.6703 15.0359 15.0359 15.7024 15.7025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 5642 PWs) bands (ev): -67.6261 -67.6261 -67.6246 -67.6246 -67.5397 -67.5397 -34.5816 -34.5816 -34.5755 -34.5755 -34.4920 -34.4920 -34.2990 -34.2990 -34.2957 -34.2957 -34.2891 -34.2891 -34.2806 -34.2806 -34.2038 -34.2038 -34.2029 -34.2029 -14.1490 -14.1490 -13.4875 -13.4875 -13.4850 -13.4850 -12.8353 -12.8353 -12.8233 -12.8233 -12.6666 -12.6666 -2.3670 -2.3670 -1.3591 -1.3591 -1.3563 -1.3563 -0.1557 -0.1557 -0.1313 -0.1313 0.1840 0.1840 1.1066 1.1066 1.6182 1.6182 2.0275 2.0275 2.0553 2.0553 2.4831 2.4831 2.6449 2.6449 2.7363 2.7363 3.1012 3.1012 3.1680 3.1680 3.6842 3.6842 3.7882 3.7882 4.1278 4.1278 10.7625 10.7625 13.0589 13.0589 13.1699 13.1699 13.6522 13.6522 14.4632 14.4632 14.5139 14.5139 15.0114 15.0115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.2431 ( 5615 PWs) bands (ev): -67.6261 -67.6261 -67.6246 -67.6246 -67.5397 -67.5397 -34.5816 -34.5816 -34.5755 -34.5755 -34.4920 -34.4920 -34.2990 -34.2990 -34.2957 -34.2957 -34.2891 -34.2891 -34.2806 -34.2806 -34.2038 -34.2038 -34.2030 -34.2030 -14.0452 -14.0452 -13.4465 -13.4465 -13.4410 -13.4410 -12.8690 -12.8690 -12.8641 -12.8641 -12.8030 -12.8030 -2.1766 -2.1766 -1.5382 -1.5382 -1.4572 -1.4572 -0.4986 -0.4986 -0.4748 -0.4748 0.0187 0.0187 1.4780 1.4780 1.7339 1.7339 2.1985 2.1985 2.2327 2.2327 2.6254 2.6254 2.7746 2.7746 2.8384 2.8384 3.2713 3.2713 3.3198 3.3198 3.5516 3.5516 3.6559 3.6559 4.0586 4.0586 11.1197 11.1197 13.2896 13.2896 13.3903 13.3903 13.7904 13.7904 14.5629 14.5629 14.6087 14.6087 15.0190 15.0190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.4862 ( 5647 PWs) bands (ev): -67.6261 -67.6261 -67.6246 -67.6246 -67.5397 -67.5397 -34.5816 -34.5816 -34.5756 -34.5756 -34.4921 -34.4921 -34.2991 -34.2991 -34.2958 -34.2958 -34.2892 -34.2892 -34.2806 -34.2806 -34.2038 -34.2038 -34.2031 -34.2031 -13.7896 -13.7896 -13.3383 -13.3383 -13.3290 -13.3290 -13.1191 -13.1191 -12.9698 -12.9698 -12.9678 -12.9678 -1.6971 -1.6971 -1.5953 -1.5953 -1.4649 -1.4649 -1.0692 -1.0692 -1.0128 -1.0128 -0.5967 -0.5967 2.0686 2.0686 2.1188 2.1188 2.4109 2.4109 2.4204 2.4204 2.8855 2.8855 2.9426 2.9426 3.0677 3.0677 3.3118 3.3118 3.3475 3.3475 3.4793 3.4793 3.5687 3.5687 3.8323 3.8323 11.8760 11.8760 13.4387 13.4387 13.6502 13.6502 13.9572 13.9572 14.2609 14.2609 14.4588 14.4588 15.6453 15.6453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 5630 PWs) bands (ev): -67.6256 -67.6256 -67.6251 -67.6251 -67.5397 -67.5397 -34.5798 -34.5798 -34.5771 -34.5771 -34.4922 -34.4922 -34.2994 -34.2994 -34.2949 -34.2949 -34.2880 -34.2880 -34.2817 -34.2817 -34.2041 -34.2041 -34.2029 -34.2029 -13.8351 -13.8351 -13.8326 -13.8326 -13.5447 -13.5447 -12.8143 -12.8143 -12.7251 -12.7251 -12.7076 -12.7076 -1.9097 -1.9097 -1.8960 -1.8960 -1.4518 -1.4518 -0.0860 -0.0860 -0.0396 -0.0396 0.2791 0.2791 1.2279 1.2279 1.7566 1.7566 1.7919 1.7919 2.0809 2.0809 2.3877 2.3877 2.4343 2.4343 2.8642 2.8642 2.9921 2.9921 3.0126 3.0126 3.9116 3.9116 4.0143 4.0143 4.0238 4.0238 11.9275 11.9275 12.0107 12.0107 12.8329 12.8329 13.9982 13.9982 14.2958 14.2958 14.3235 14.3235 15.2212 15.2212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.2431 ( 5632 PWs) bands (ev): -67.6256 -67.6256 -67.6251 -67.6251 -67.5397 -67.5397 -34.5798 -34.5798 -34.5771 -34.5771 -34.4923 -34.4923 -34.2994 -34.2994 -34.2949 -34.2949 -34.2880 -34.2880 -34.2817 -34.2817 -34.2041 -34.2041 -34.2030 -34.2030 -13.7610 -13.7610 -13.7557 -13.7557 -13.5015 -13.5015 -12.8531 -12.8531 -12.8078 -12.8078 -12.7974 -12.7974 -1.8952 -1.8952 -1.8474 -1.8474 -1.5876 -1.5876 -0.4462 -0.4462 -0.2564 -0.2564 -0.1196 -0.1196 1.5270 1.5270 2.0025 2.0025 2.0660 2.0660 2.2879 2.2879 2.4614 2.4614 2.5330 2.5330 2.9458 2.9458 3.1460 3.1460 3.2259 3.2259 3.8019 3.8019 3.9167 3.9167 3.9203 3.9203 12.1769 12.1769 12.2899 12.2899 13.0623 13.0623 14.0272 14.0272 14.5754 14.5754 14.7198 14.7198 15.0497 15.0497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.4862 ( 5623 PWs) bands (ev): -67.6256 -67.6256 -67.6251 -67.6251 -67.5397 -67.5397 -34.5798 -34.5798 -34.5772 -34.5772 -34.4923 -34.4923 -34.2995 -34.2995 -34.2950 -34.2950 -34.2880 -34.2880 -34.2817 -34.2817 -34.2041 -34.2041 -34.2031 -34.2031 -13.5702 -13.5702 -13.5648 -13.5648 -13.3810 -13.3810 -13.0261 -13.0261 -13.0124 -13.0124 -12.9652 -12.9652 -1.7026 -1.7026 -1.6616 -1.6616 -1.5107 -1.5107 -1.0369 -1.0369 -0.8351 -0.8351 -0.7935 -0.7935 2.1469 2.1469 2.4111 2.4111 2.4995 2.4995 2.5381 2.5381 2.6127 2.6127 2.6705 2.6705 3.1969 3.1969 3.3434 3.3434 3.4116 3.4116 3.5412 3.5412 3.6388 3.6388 3.6560 3.6560 12.5985 12.5985 12.7504 12.7504 13.3713 13.3713 13.7693 13.7693 14.4137 14.4137 14.8166 14.8166 15.6890 15.6891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.0000-0.2309 0.2431 ( 5644 PWs) bands (ev): -67.6265 -67.6265 -67.6243 -67.6243 -67.5397 -67.5397 -34.5832 -34.5832 -34.5742 -34.5742 -34.4916 -34.4916 -34.2988 -34.2988 -34.2959 -34.2959 -34.2905 -34.2905 -34.2801 -34.2801 -34.2035 -34.2035 -34.2026 -34.2026 -14.2135 -14.2135 -13.3026 -13.3026 -13.2337 -13.2337 -12.9630 -12.9630 -12.9177 -12.9177 -12.8262 -12.8262 -2.3521 -2.3521 -1.2774 -1.2774 -1.1780 -1.1780 -0.7083 -0.7083 -0.5970 -0.5970 0.0161 0.0161 1.3358 1.3358 1.7405 1.7405 2.1442 2.1442 2.3729 2.3729 2.4787 2.4787 2.6591 2.6591 3.1031 3.1031 3.2339 3.2339 3.3232 3.3232 3.3975 3.3975 3.7986 3.7986 4.0908 4.0908 10.3251 10.3251 13.2382 13.2382 13.7670 13.7670 13.8868 13.8868 14.6155 14.6155 14.8111 14.8111 14.9851 14.9851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.0000-0.2309 0.4862 ( 5642 PWs) bands (ev): -67.6265 -67.6265 -67.6242 -67.6242 -67.5397 -67.5397 -34.5832 -34.5832 -34.5742 -34.5742 -34.4917 -34.4917 -34.2988 -34.2988 -34.2959 -34.2959 -34.2906 -34.2906 -34.2801 -34.2801 -34.2036 -34.2036 -34.2026 -34.2026 -13.9228 -13.9228 -13.2309 -13.2309 -13.1915 -13.1915 -13.1795 -13.1795 -12.9986 -12.9986 -12.9806 -12.9806 -1.6976 -1.6976 -1.4355 -1.4355 -1.3417 -1.3417 -1.1987 -1.1987 -1.0832 -1.0832 -0.4926 -0.4926 1.8278 1.8278 1.8968 1.8968 2.3623 2.3623 2.4411 2.4411 2.8610 2.8610 2.8967 2.8967 2.9858 2.9858 3.0842 3.0842 3.4882 3.4882 3.6276 3.6276 3.7660 3.7660 3.9169 3.9169 11.3011 11.3011 13.5534 13.5534 13.8307 13.8307 14.0027 14.0027 14.4772 14.4772 14.9510 14.9510 15.4701 15.4701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.0000-0.4619 0.2431 ( 5628 PWs) bands (ev): -67.6260 -67.6260 -67.6248 -67.6248 -67.5397 -67.5397 -34.5812 -34.5812 -34.5758 -34.5758 -34.4921 -34.4921 -34.2991 -34.2991 -34.2960 -34.2960 -34.2881 -34.2881 -34.2810 -34.2810 -34.2041 -34.2041 -34.2029 -34.2029 -13.9625 -13.9625 -13.6255 -13.6255 -13.3325 -13.3325 -12.9281 -12.9281 -12.8259 -12.8259 -12.8031 -12.8031 -2.0787 -2.0787 -1.6853 -1.6853 -1.3723 -1.3723 -0.6217 -0.6217 -0.3085 -0.3085 -0.0438 -0.0438 1.3632 1.3632 1.9448 1.9448 2.1125 2.1125 2.3498 2.3498 2.5596 2.5596 2.6717 2.6717 2.8699 2.8699 3.1663 3.1663 3.4509 3.4509 3.5688 3.5688 3.7543 3.7543 3.9167 3.9167 11.4224 11.4224 12.6167 12.6167 13.1805 13.1805 14.1306 14.1306 14.4587 14.4587 14.8433 14.8433 15.1094 15.1094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.0000-0.4619 0.4862 ( 5626 PWs) bands (ev): -67.6260 -67.6260 -67.6248 -67.6248 -67.5397 -67.5397 -34.5812 -34.5812 -34.5759 -34.5759 -34.4921 -34.4921 -34.2992 -34.2992 -34.2960 -34.2960 -34.2881 -34.2881 -34.2810 -34.2810 -34.2041 -34.2041 -34.2030 -34.2030 -13.7226 -13.7226 -13.4616 -13.4616 -13.2619 -13.2619 -13.0978 -13.0978 -13.0078 -13.0078 -12.9678 -12.9678 -1.6882 -1.6882 -1.5538 -1.5538 -1.4567 -1.4567 -1.2059 -1.2059 -0.9044 -0.9044 -0.6552 -0.6552 1.9751 1.9751 2.3044 2.3044 2.4214 2.4214 2.5650 2.5650 2.7640 2.7640 2.9146 2.9146 3.1268 3.1268 3.3199 3.3199 3.3615 3.3615 3.4651 3.4651 3.5948 3.5948 3.6946 3.6946 12.0753 12.0753 12.9150 12.9150 13.3406 13.3406 14.0796 14.0796 14.6188 14.6188 15.1565 15.1565 15.6012 15.6012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 =-0.2000-0.3464 0.2431 ( 5615 PWs) bands (ev): -67.6261 -67.6261 -67.6246 -67.6246 -67.5397 -67.5397 -34.5816 -34.5816 -34.5755 -34.5755 -34.4920 -34.4920 -34.2990 -34.2990 -34.2957 -34.2957 -34.2891 -34.2891 -34.2806 -34.2806 -34.2038 -34.2038 -34.2029 -34.2029 -14.0389 -14.0389 -13.4306 -13.4306 -13.4212 -13.4212 -12.8988 -12.8988 -12.8780 -12.8780 -12.8110 -12.8110 -2.1543 -2.1543 -1.4530 -1.4530 -1.4114 -1.4114 -0.5773 -0.5773 -0.4825 -0.4825 0.0092 0.0092 1.3886 1.3886 1.6236 1.6236 2.2802 2.2802 2.3658 2.3658 2.5457 2.5457 2.7773 2.7773 2.8443 2.8443 3.2921 3.2921 3.3730 3.3730 3.5563 3.5563 3.6381 3.6381 4.0037 4.0037 11.0582 11.0582 12.8539 12.8539 13.0298 13.0298 14.0125 14.0125 14.7806 14.7806 14.8284 14.8284 15.3071 15.3071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 =-0.2000-0.3464 0.4862 ( 5647 PWs) bands (ev): -67.6261 -67.6261 -67.6246 -67.6246 -67.5397 -67.5397 -34.5816 -34.5816 -34.5756 -34.5756 -34.4921 -34.4921 -34.2991 -34.2991 -34.2958 -34.2958 -34.2892 -34.2892 -34.2806 -34.2806 -34.2038 -34.2038 -34.2031 -34.2031 -13.7818 -13.7818 -13.3181 -13.3181 -13.3118 -13.3118 -13.1300 -13.1300 -12.9968 -12.9968 -12.9810 -12.9810 -1.6679 -1.6679 -1.4785 -1.4785 -1.4403 -1.4403 -1.1511 -1.1511 -1.0688 -1.0688 -0.6037 -0.6037 2.0054 2.0054 2.0371 2.0371 2.5021 2.5021 2.5141 2.5141 2.7951 2.7951 2.9525 2.9525 3.0670 3.0670 3.3032 3.3032 3.4216 3.4216 3.5035 3.5035 3.5430 3.5430 3.7891 3.7891 11.7990 11.7990 13.0074 13.0074 13.2357 13.2357 14.3361 14.3361 14.7998 14.7998 15.0541 15.0541 15.6794 15.6794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 =-0.2000-0.5774 0.2431 ( 5632 PWs) bands (ev): -67.6256 -67.6256 -67.6251 -67.6251 -67.5397 -67.5397 -34.5798 -34.5798 -34.5771 -34.5771 -34.4923 -34.4923 -34.2994 -34.2994 -34.2949 -34.2949 -34.2880 -34.2880 -34.2817 -34.2817 -34.2041 -34.2041 -34.2030 -34.2030 -13.7433 -13.7433 -13.7431 -13.7431 -13.4761 -13.4761 -12.8860 -12.8860 -12.8321 -12.8321 -12.8112 -12.8112 -1.8224 -1.8224 -1.8049 -1.8049 -1.5036 -1.5036 -0.5116 -0.5116 -0.2934 -0.2934 -0.1112 -0.1112 1.4172 1.4172 1.8339 1.8339 1.8713 1.8713 2.4344 2.4344 2.6196 2.6196 2.7196 2.7196 2.9644 2.9644 3.1400 3.1400 3.1975 3.1975 3.7866 3.7866 3.8752 3.8752 3.8816 3.8816 11.9593 11.9593 12.0766 12.0766 12.6115 12.6115 14.4128 14.4128 14.6275 14.6275 14.6697 14.6697 15.4997 15.4998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 =-0.2000-0.5774 0.4862 ( 5623 PWs) bands (ev): -67.6256 -67.6256 -67.6251 -67.6251 -67.5397 -67.5397 -34.5798 -34.5798 -34.5772 -34.5772 -34.4923 -34.4923 -34.2995 -34.2995 -34.2950 -34.2950 -34.2880 -34.2880 -34.2817 -34.2817 -34.2041 -34.2041 -34.2031 -34.2031 -13.5504 -13.5504 -13.5494 -13.5494 -13.3545 -13.3545 -13.0522 -13.0522 -13.0322 -13.0322 -12.9905 -12.9905 -1.6261 -1.6261 -1.5481 -1.5481 -1.4840 -1.4840 -1.1370 -1.1370 -0.8922 -0.8922 -0.8107 -0.8107 2.0571 2.0571 2.3123 2.3123 2.3499 2.3499 2.5789 2.5789 2.7834 2.7834 2.8581 2.8581 3.2019 3.2019 3.3397 3.3397 3.3692 3.3692 3.5553 3.5553 3.5914 3.5914 3.6360 3.6360 12.3489 12.3489 12.4829 12.4829 12.8593 12.8593 14.6097 14.6097 15.0081 15.0081 15.2443 15.2443 15.6217 15.6217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3067 ev ! total energy = -582.60211186 Ry Harris-Foulkes estimate = -582.60211187 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -368.24074961 Ry hartree contribution = 207.53554134 Ry xc contribution = -102.92418934 Ry ewald contribution = -318.97271426 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 24 iterations Writing output data file MgxHOx2.save init_run : 1.67s CPU 1.77s WALL ( 1 calls) electrons : 125.32s CPU 126.87s WALL ( 1 calls) Called by init_run: wfcinit : 1.49s CPU 1.54s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 108.24s CPU 109.58s WALL ( 24 calls) sum_band : 16.42s CPU 16.58s WALL ( 24 calls) v_of_rho : 0.15s CPU 0.14s WALL ( 25 calls) v_h : 0.01s CPU 0.01s WALL ( 25 calls) v_xc : 0.14s CPU 0.13s WALL ( 25 calls) newd : 0.34s CPU 0.34s WALL ( 25 calls) mix_rho : 0.10s CPU 0.11s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.26s WALL ( 1127 calls) cegterg : 106.60s CPU 107.68s WALL ( 552 calls) Called by sum_band: sum_band:bec : 0.49s CPU 0.50s WALL ( 552 calls) addusdens : 0.30s CPU 0.30s WALL ( 24 calls) Called by *egterg: h_psi : 71.21s CPU 72.06s WALL ( 2082 calls) s_psi : 2.18s CPU 2.20s WALL ( 2082 calls) g_psi : 0.19s CPU 0.14s WALL ( 1507 calls) cdiaghg : 22.69s CPU 22.94s WALL ( 2059 calls) cegterg:over : 3.81s CPU 3.89s WALL ( 1507 calls) cegterg:upda : 2.95s CPU 2.94s WALL ( 1507 calls) cegterg:last : 1.19s CPU 1.19s WALL ( 552 calls) cdiaghg:chol : 1.27s CPU 1.35s WALL ( 2059 calls) cdiaghg:inve : 0.89s CPU 0.89s WALL ( 2059 calls) cdiaghg:para : 1.77s CPU 1.70s WALL ( 4118 calls) Called by h_psi: h_psi:vloc : 65.08s CPU 65.86s WALL ( 2082 calls) h_psi:vnl : 5.82s CPU 5.90s WALL ( 2082 calls) add_vuspsi : 2.47s CPU 2.47s WALL ( 2082 calls) General routines calbec : 4.62s CPU 4.72s WALL ( 2634 calls) fft : 0.28s CPU 0.27s WALL ( 759 calls) ffts : 0.05s CPU 0.05s WALL ( 196 calls) fftw : 73.90s CPU 74.55s WALL ( 563668 calls) interpolate : 0.11s CPU 0.13s WALL ( 196 calls) Parallel routines fft_scatter : 24.91s CPU 25.03s WALL ( 564623 calls) PWSCF : 2m 9.58s CPU 2m12.17s WALL This run was terminated on: 18:58: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=