Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:57:41 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 105 61 18 3491 1533 250 Max 106 62 19 3494 1550 253 Sum 3785 2207 649 125689 55515 9013 bravais-lattice index = 14 lattice parameter (alat) = 13.8960 a.u. unit-cell volume = 1275.6024 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.896028 celldm(2)= 1.000000 celldm(3)= 0.624427 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.648388 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.648388 0.761310 0.000000 ) a(3) = ( 0.000000 0.000000 0.624427 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.851674 -0.000000 ) b(2) = ( 0.000000 1.313525 -0.000000 ) b(3) = ( 0.000000 0.000000 1.601468 ) 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Rb 9.00 85.46780 Rb( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3122135 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3122135 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.3202937), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.6405873), wk = 0.0250000 k( 4) = ( 0.0000000 0.3283813 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.3283813 0.3202937), wk = 0.0500000 k( 6) = ( 0.0000000 0.3283813 0.6405873), wk = 0.0500000 k( 7) = ( 0.0000000 -0.6567626 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.6567626 0.3202937), wk = 0.0250000 k( 9) = ( 0.0000000 -0.6567626 0.6405873), wk = 0.0250000 k( 10) = ( 0.2500000 0.2129185 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2500000 0.2129185 0.3202937), wk = 0.0500000 k( 12) = ( 0.2500000 0.2129185 0.6405873), wk = 0.0500000 k( 13) = ( 0.2500000 0.5412998 -0.0000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.5412998 0.3202937), wk = 0.0500000 k( 15) = ( 0.2500000 0.5412998 0.6405873), wk = 0.0500000 k( 16) = ( 0.2500000 -0.4438441 0.0000000), wk = 0.0250000 k( 17) = ( 0.2500000 -0.4438441 0.3202937), wk = 0.0500000 k( 18) = ( 0.2500000 -0.4438441 0.6405873), wk = 0.0500000 k( 19) = ( 0.2500000 -0.1154628 -0.0000000), wk = 0.0250000 k( 20) = ( 0.2500000 -0.1154628 0.3202937), wk = 0.0500000 k( 21) = ( 0.2500000 -0.1154628 0.6405873), wk = 0.0500000 k( 22) = ( -0.5000000 -0.4258369 0.0000000), wk = 0.0125000 k( 23) = ( -0.5000000 -0.4258369 0.3202937), wk = 0.0250000 k( 24) = ( -0.5000000 -0.4258369 0.6405873), wk = 0.0250000 k( 25) = ( -0.5000000 -0.0974556 0.0000000), wk = 0.0250000 k( 26) = ( -0.5000000 -0.0974556 0.3202937), wk = 0.0500000 k( 27) = ( -0.5000000 -0.0974556 0.6405873), wk = 0.0500000 k( 28) = ( -0.5000000 -1.0825995 0.0000000), wk = 0.0125000 k( 29) = ( -0.5000000 -1.0825995 0.3202937), wk = 0.0250000 k( 30) = ( -0.5000000 -1.0825995 0.6405873), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 10) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0500000 k( 12) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0500000 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0500000 k( 15) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0500000 k( 16) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0250000 k( 17) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0500000 k( 18) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0500000 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 20) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0500000 k( 21) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0500000 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 23) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 24) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 25) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0250000 k( 26) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0500000 k( 27) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0500000 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 29) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 30) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 125689 G-vectors FFT dimensions: ( 80, 80, 50) Smooth grid: 55515 G-vectors FFT dimensions: ( 64, 64, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 410, 76) NL pseudopotentials 0.69 Mb ( 205, 220) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3494) G-vector shells 0.01 Mb ( 1778) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.90 Mb ( 410, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.51 Mb ( 220, 2, 76) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.95398, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 75.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 20.0 secs total energy = -340.15886672 Ry Harris-Foulkes estimate = -342.17626612 Ry estimated scf accuracy < 2.75376536 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-03, avg # of iterations = 5.0 total cpu time spent up to now is 32.7 secs total energy = -340.79981698 Ry Harris-Foulkes estimate = -341.83957844 Ry estimated scf accuracy < 2.02961651 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-03, avg # of iterations = 3.9 total cpu time spent up to now is 41.9 secs total energy = -341.15738265 Ry Harris-Foulkes estimate = -341.17943888 Ry estimated scf accuracy < 0.04428907 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.92E-05, avg # of iterations = 7.7 total cpu time spent up to now is 58.6 secs total energy = -341.26623835 Ry Harris-Foulkes estimate = -341.28319858 Ry estimated scf accuracy < 0.04490118 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-05, avg # of iterations = 1.9 total cpu time spent up to now is 65.9 secs total energy = -341.26092700 Ry Harris-Foulkes estimate = -341.26784640 Ry estimated scf accuracy < 0.01285696 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-05, avg # of iterations = 4.1 total cpu time spent up to now is 77.8 secs total energy = -341.26938723 Ry Harris-Foulkes estimate = -341.27170135 Ry estimated scf accuracy < 0.00651377 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 2.1 total cpu time spent up to now is 85.3 secs total energy = -341.26803971 Ry Harris-Foulkes estimate = -341.26953606 Ry estimated scf accuracy < 0.00264733 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-06, avg # of iterations = 4.3 total cpu time spent up to now is 97.2 secs total energy = -341.26947746 Ry Harris-Foulkes estimate = -341.26992281 Ry estimated scf accuracy < 0.00093206 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-06, avg # of iterations = 3.0 total cpu time spent up to now is 105.1 secs total energy = -341.26943998 Ry Harris-Foulkes estimate = -341.26953624 Ry estimated scf accuracy < 0.00017303 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-07, avg # of iterations = 4.0 total cpu time spent up to now is 117.6 secs total energy = -341.26962108 Ry Harris-Foulkes estimate = -341.26967203 Ry estimated scf accuracy < 0.00014796 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 1.1 total cpu time spent up to now is 124.7 secs total energy = -341.26960621 Ry Harris-Foulkes estimate = -341.26962432 Ry estimated scf accuracy < 0.00006227 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-08, avg # of iterations = 3.0 total cpu time spent up to now is 134.6 secs total energy = -341.26962645 Ry Harris-Foulkes estimate = -341.26962624 Ry estimated scf accuracy < 0.00000048 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-10, avg # of iterations = 4.0 total cpu time spent up to now is 146.4 secs total energy = -341.26962641 Ry Harris-Foulkes estimate = -341.26962677 Ry estimated scf accuracy < 0.00000166 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-10, avg # of iterations = 1.0 total cpu time spent up to now is 153.5 secs total energy = -341.26962587 Ry Harris-Foulkes estimate = -341.26962642 Ry estimated scf accuracy < 0.00000102 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-10, avg # of iterations = 4.0 total cpu time spent up to now is 165.5 secs total energy = -341.26962626 Ry Harris-Foulkes estimate = -341.26962626 Ry estimated scf accuracy < 0.00000008 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 1.0 total cpu time spent up to now is 172.6 secs total energy = -341.26962622 Ry Harris-Foulkes estimate = -341.26962626 Ry estimated scf accuracy < 0.00000009 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 3.4 total cpu time spent up to now is 181.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6937 PWs) bands (ev): -22.2257 -22.2257 -22.2092 -22.2092 -20.3993 -20.3993 -17.9729 -17.9729 -17.1716 -17.1716 -16.1874 -16.1874 -15.8232 -15.8232 -15.7415 -15.7415 -9.4321 -9.4321 -6.9574 -6.9574 -6.8780 -6.8780 -6.5984 -6.5984 -6.1506 -6.1506 -6.0166 -6.0166 -6.0114 -6.0114 -5.9148 -5.9148 -3.2107 -3.2107 -3.0509 -3.0509 -2.3575 -2.3575 -1.4881 -1.4881 -1.4777 -1.4777 -0.8693 -0.8693 -0.4442 -0.4442 -0.3015 -0.3015 -0.0398 -0.0398 0.0151 0.0151 0.2867 0.2867 0.7529 0.7529 1.4921 1.4921 2.0629 2.0629 2.2410 2.2410 2.4546 2.4546 7.0492 7.0492 9.3593 9.3593 9.5509 9.5509 10.4380 10.4380 10.6979 10.6979 10.7887 10.7887 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 0.0000 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 0.3203 ( 6961 PWs) bands (ev): -22.2213 -22.2213 -22.2081 -22.2081 -20.2486 -20.2486 -18.4250 -18.4250 -16.8983 -16.8983 -16.2313 -16.2313 -15.8131 -15.8131 -15.7469 -15.7469 -9.0891 -9.0891 -6.9588 -6.9588 -6.8918 -6.8918 -6.7981 -6.7981 -6.1439 -6.1439 -6.0497 -6.0497 -6.0251 -6.0251 -5.9930 -5.9930 -3.0315 -3.0315 -2.9558 -2.9558 -2.2111 -2.2111 -1.7319 -1.7319 -1.5699 -1.5699 -0.7465 -0.7465 -0.6756 -0.6756 -0.2164 -0.2164 -0.1683 -0.1683 -0.0632 -0.0632 0.3636 0.3636 0.8426 0.8426 1.4433 1.4433 1.6807 1.6807 2.2807 2.2807 2.4437 2.4437 7.4574 7.4574 9.3159 9.3159 9.5114 9.5114 10.4623 10.4623 10.5675 10.5675 11.1502 11.1506 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 0.0000 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 0.6406 ( 6945 PWs) bands (ev): -22.2128 -22.2128 -22.2078 -22.2078 -19.8148 -19.8148 -19.1611 -19.1611 -16.5787 -16.5787 -16.3609 -16.3609 -15.7888 -15.7888 -15.7634 -15.7634 -8.2732 -8.2732 -7.4072 -7.4072 -6.9516 -6.9516 -6.9242 -6.9242 -6.1221 -6.1221 -6.0942 -6.0942 -6.0674 -6.0674 -6.0562 -6.0562 -2.6655 -2.6655 -2.5455 -2.5455 -2.2119 -2.2119 -2.0565 -2.0565 -1.6678 -1.6678 -1.4643 -1.4643 -0.5172 -0.5172 -0.2652 -0.2652 -0.0996 -0.0996 -0.0855 -0.0855 0.5559 0.5559 0.9992 0.9992 1.0606 1.0606 1.2921 1.2921 2.3537 2.3537 2.4109 2.4109 8.4661 8.4661 9.2247 9.2247 9.3330 9.3330 9.6882 9.6882 10.8502 10.8502 11.1118 11.1118 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 0.0000 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 0.3284-0.0000 ( 6952 PWs) bands (ev): -22.2229 -22.2229 -22.2107 -22.2107 -20.4016 -20.4016 -17.9738 -17.9738 -17.1716 -17.1716 -16.1883 -16.1883 -15.8230 -15.8230 -15.7387 -15.7387 -9.4356 -9.4356 -6.9465 -6.9465 -6.8841 -6.8841 -6.5995 -6.5995 -6.1358 -6.1358 -6.0429 -6.0429 -5.9986 -5.9986 -5.9386 -5.9386 -3.1850 -3.1850 -3.0595 -3.0595 -2.2192 -2.2192 -1.4653 -1.4653 -1.4097 -1.4097 -0.9452 -0.9452 -0.4433 -0.4433 -0.3570 -0.3570 -0.1425 -0.1425 -0.0684 -0.0684 0.2753 0.2753 0.8339 0.8339 1.4263 1.4263 2.0354 2.0354 2.2798 2.2798 2.3925 2.3925 7.5128 7.5128 9.2923 9.2923 9.7100 9.7100 10.2155 10.2155 10.7441 10.7442 11.0133 11.0411 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 0.0000 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 0.3284 0.3203 ( 6938 PWs) bands (ev): -22.2191 -22.2191 -22.2094 -22.2094 -20.2503 -20.2503 -18.4246 -18.4246 -16.8985 -16.8985 -16.2308 -16.2308 -15.8149 -15.8149 -15.7467 -15.7467 -9.0874 -9.0874 -6.9545 -6.9545 -6.9281 -6.9281 -6.7754 -6.7754 -6.1322 -6.1322 -6.0522 -6.0522 -6.0267 -6.0267 -5.9833 -5.9833 -3.0300 -3.0300 -2.9543 -2.9543 -2.1509 -2.1509 -1.7776 -1.7776 -1.4799 -1.4799 -0.7505 -0.7505 -0.6966 -0.6966 -0.2599 -0.2599 -0.2089 -0.2089 -0.0944 -0.0944 0.3385 0.3385 0.8900 0.8900 1.3708 1.3708 1.6852 1.6852 2.2869 2.2869 2.3892 2.3892 7.8699 7.8699 9.3425 9.3425 9.5958 9.5958 10.3877 10.3877 10.6586 10.6586 10.8172 10.8172 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 0.0000 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 0.3284 0.6406 ( 6935 PWs) bands (ev): -22.2120 -22.2120 -22.2083 -22.2083 -19.8150 -19.8150 -19.1604 -19.1604 -16.5773 -16.5773 -16.3586 -16.3586 -15.7938 -15.7938 -15.7678 -15.7678 -8.2630 -8.2630 -7.4130 -7.4130 -6.9488 -6.9488 -6.9180 -6.9180 -6.1202 -6.1202 -6.0915 -6.0915 -6.0613 -6.0613 -6.0408 -6.0408 -2.6660 -2.6660 -2.5610 -2.5610 -2.2391 -2.2391 -2.0789 -2.0789 -1.6492 -1.6492 -1.4676 -1.4676 -0.4798 -0.4798 -0.3000 -0.3000 -0.1047 -0.1047 -0.0744 -0.0744 0.5746 0.5746 1.0070 1.0070 1.0917 1.0917 1.2230 1.2230 2.3220 2.3220 2.3664 2.3664 8.7675 8.7675 9.3227 9.3227 9.3805 9.3805 9.9704 9.9704 10.8427 10.8427 10.9390 10.9390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6568 0.0000 ( 6960 PWs) bands (ev): -22.2190 -22.2190 -22.2132 -22.2132 -20.4040 -20.4040 -17.9746 -17.9746 -17.1715 -17.1715 -16.1891 -16.1891 -15.8226 -15.8226 -15.7358 -15.7358 -9.4391 -9.4391 -6.9284 -6.9284 -6.8989 -6.8989 -6.5983 -6.5983 -6.1133 -6.1133 -6.0739 -6.0739 -5.9858 -5.9858 -5.9652 -5.9652 -3.1592 -3.1592 -3.0665 -3.0665 -2.0655 -2.0655 -1.4405 -1.4405 -1.2818 -1.2818 -1.0847 -1.0847 -0.4268 -0.4268 -0.4080 -0.4080 -0.3320 -0.3320 -0.0973 -0.0973 0.2678 0.2678 0.9131 0.9131 1.3625 1.3625 2.0050 2.0050 2.3164 2.3164 2.3334 2.3334 8.4237 8.4237 8.7454 8.7454 9.8764 9.8764 10.0099 10.0099 10.6692 10.6692 10.9497 10.9498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6568 0.3203 ( 6950 PWs) bands (ev): -22.2161 -22.2161 -22.2114 -22.2114 -20.2520 -20.2520 -18.4241 -18.4241 -16.8988 -16.8988 -16.2302 -16.2302 -15.8167 -15.8167 -15.7465 -15.7465 -9.0858 -9.0858 -6.9701 -6.9701 -6.9351 -6.9351 -6.7616 -6.7616 -6.1157 -6.1157 -6.0584 -6.0584 -6.0125 -6.0125 -5.9915 -5.9915 -3.0286 -3.0286 -2.9527 -2.9527 -2.0841 -2.0841 -1.8067 -1.8067 -1.4019 -1.4019 -0.7584 -0.7584 -0.7111 -0.7111 -0.3399 -0.3399 -0.2463 -0.2463 -0.1040 -0.1040 0.3144 0.3144 0.9385 0.9385 1.2994 1.2994 1.6854 1.6854 2.2962 2.2962 2.3338 2.3338 8.6742 8.6742 8.9779 8.9779 9.7876 9.7876 10.0306 10.0306 10.7700 10.7701 11.0139 11.0148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6568 0.6406 ( 6914 PWs) bands (ev): -22.2108 -22.2108 -22.2090 -22.2090 -19.8153 -19.8153 -19.1596 -19.1596 -16.5758 -16.5758 -16.3563 -16.3563 -15.7989 -15.7989 -15.7722 -15.7722 -8.2527 -8.2527 -7.4183 -7.4183 -6.9447 -6.9447 -6.9140 -6.9140 -6.1156 -6.1156 -6.0960 -6.0960 -6.0419 -6.0419 -6.0340 -6.0340 -2.6630 -2.6630 -2.5752 -2.5752 -2.2675 -2.2675 -2.1080 -2.1080 -1.6302 -1.6302 -1.4649 -1.4649 -0.4434 -0.4434 -0.3388 -0.3388 -0.0882 -0.0882 -0.0815 -0.0815 0.6018 0.6018 1.0144 1.0144 1.1197 1.1197 1.1467 1.1467 2.2935 2.2935 2.3208 2.3208 9.3036 9.3036 9.3206 9.3206 9.5177 9.5177 10.2165 10.2165 10.5840 10.5840 11.2453 11.2496 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 0.0000 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 0.2129-0.0000 ( 6952 PWs) bands (ev): -22.2229 -22.2229 -22.2107 -22.2107 -20.4016 -20.4016 -17.9738 -17.9738 -17.1716 -17.1716 -16.1883 -16.1883 -15.8230 -15.8230 -15.7387 -15.7387 -9.4356 -9.4356 -6.9465 -6.9465 -6.8841 -6.8841 -6.5995 -6.5995 -6.1358 -6.1358 -6.0429 -6.0429 -5.9986 -5.9986 -5.9386 -5.9386 -3.1850 -3.1850 -3.0595 -3.0595 -2.2192 -2.2192 -1.4653 -1.4653 -1.4097 -1.4097 -0.9452 -0.9452 -0.4433 -0.4433 -0.3570 -0.3570 -0.1425 -0.1425 -0.0684 -0.0684 0.2753 0.2753 0.8339 0.8339 1.4263 1.4263 2.0354 2.0354 2.2798 2.2798 2.3925 2.3925 7.5128 7.5128 9.2923 9.2923 9.7100 9.7100 10.2155 10.2155 10.7441 10.7442 11.0131 11.0149 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 0.0000 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 0.2129 0.3203 ( 6938 PWs) bands (ev): -22.2191 -22.2191 -22.2094 -22.2094 -20.2503 -20.2503 -18.4246 -18.4246 -16.8985 -16.8985 -16.2308 -16.2308 -15.8149 -15.8149 -15.7467 -15.7467 -9.0874 -9.0874 -6.9545 -6.9545 -6.9281 -6.9281 -6.7754 -6.7754 -6.1322 -6.1322 -6.0522 -6.0522 -6.0267 -6.0267 -5.9833 -5.9833 -3.0300 -3.0300 -2.9543 -2.9543 -2.1509 -2.1509 -1.7776 -1.7776 -1.4799 -1.4799 -0.7505 -0.7505 -0.6966 -0.6966 -0.2599 -0.2599 -0.2089 -0.2089 -0.0944 -0.0944 0.3385 0.3385 0.8900 0.8900 1.3708 1.3708 1.6852 1.6852 2.2869 2.2869 2.3892 2.3892 7.8699 7.8699 9.3425 9.3425 9.5958 9.5958 10.3877 10.3877 10.6586 10.6586 10.8172 10.8172 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 0.0000 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 0.2129 0.6406 ( 6935 PWs) bands (ev): -22.2120 -22.2120 -22.2083 -22.2083 -19.8150 -19.8150 -19.1604 -19.1604 -16.5773 -16.5773 -16.3586 -16.3586 -15.7938 -15.7938 -15.7678 -15.7678 -8.2630 -8.2630 -7.4130 -7.4130 -6.9488 -6.9488 -6.9180 -6.9180 -6.1202 -6.1202 -6.0915 -6.0915 -6.0613 -6.0613 -6.0409 -6.0409 -2.6660 -2.6660 -2.5610 -2.5610 -2.2391 -2.2391 -2.0789 -2.0789 -1.6492 -1.6492 -1.4676 -1.4676 -0.4798 -0.4798 -0.3000 -0.3000 -0.1047 -0.1047 -0.0744 -0.0744 0.5746 0.5746 1.0070 1.0070 1.0917 1.0917 1.2230 1.2230 2.3220 2.3220 2.3664 2.3664 8.7675 8.7675 9.3227 9.3227 9.3805 9.3805 9.9704 9.9704 10.8427 10.8427 10.9390 10.9390 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 0.0000 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 0.5413-0.0000 ( 6951 PWs) bands (ev): -22.2190 -22.2190 -22.2131 -22.2131 -20.4040 -20.4040 -17.9746 -17.9746 -17.1715 -17.1715 -16.1891 -16.1891 -15.8226 -15.8226 -15.7358 -15.7358 -9.4390 -9.4390 -6.9307 -6.9307 -6.8968 -6.8968 -6.5983 -6.5983 -6.1166 -6.1166 -6.0703 -6.0703 -5.9862 -5.9862 -5.9648 -5.9648 -3.1592 -3.1592 -3.0665 -3.0665 -2.0654 -2.0654 -1.4405 -1.4405 -1.2820 -1.2820 -1.0813 -1.0813 -0.4685 -0.4685 -0.4136 -0.4136 -0.2828 -0.2828 -0.0973 -0.0973 0.2627 0.2627 0.9131 0.9131 1.3626 1.3626 2.0055 2.0055 2.3162 2.3162 2.3331 2.3331 8.3072 8.3072 9.1734 9.1734 9.3015 9.3015 10.2671 10.2671 10.6569 10.6570 11.0253 11.0257 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 0.0000 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 0.5413 0.3203 ( 6956 PWs) bands (ev): -22.2161 -22.2161 -22.2114 -22.2114 -20.2520 -20.2520 -18.4241 -18.4241 -16.8988 -16.8988 -16.2302 -16.2302 -15.8167 -15.8167 -15.7465 -15.7465 -9.0857 -9.0857 -6.9729 -6.9729 -6.9325 -6.9325 -6.7615 -6.7615 -6.1166 -6.1166 -6.0583 -6.0583 -6.0112 -6.0112 -5.9919 -5.9919 -3.0286 -3.0286 -2.9528 -2.9528 -2.0841 -2.0841 -1.8064 -1.8064 -1.4018 -1.4018 -0.7525 -0.7525 -0.7218 -0.7218 -0.3306 -0.3306 -0.2595 -0.2595 -0.0920 -0.0920 0.3110 0.3110 0.9380 0.9380 1.2997 1.2997 1.6849 1.6849 2.2965 2.2965 2.3341 2.3341 8.5951 8.5951 9.2352 9.2352 9.4701 9.4701 10.1492 10.1493 10.7970 10.7970 11.0230 11.0231 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 0.0000 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 0.5413 0.6406 ( 6931 PWs) bands (ev): -22.2108 -22.2108 -22.2090 -22.2090 -19.8153 -19.8153 -19.1596 -19.1596 -16.5758 -16.5758 -16.3563 -16.3563 -15.7989 -15.7989 -15.7722 -15.7722 -8.2527 -8.2527 -7.4184 -7.4184 -6.9460 -6.9460 -6.9128 -6.9128 -6.1213 -6.1213 -6.0836 -6.0836 -6.0545 -6.0545 -6.0280 -6.0280 -2.6629 -2.6629 -2.5753 -2.5753 -2.2673 -2.2673 -2.1080 -2.1080 -1.6302 -1.6302 -1.4651 -1.4651 -0.4435 -0.4435 -0.3394 -0.3394 -0.0929 -0.0929 -0.0765 -0.0765 0.6022 0.6022 1.0131 1.0131 1.1212 1.1212 1.1474 1.1474 2.2929 2.2929 2.3205 2.3205 9.2893 9.2893 9.3039 9.3039 9.5201 9.5201 10.3900 10.3900 10.5264 10.5264 10.9651 10.9651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4438 0.0000 ( 6959 PWs) bands (ev): -22.2191 -22.2191 -22.2141 -22.2141 -20.4029 -20.4029 -17.9726 -17.9726 -17.1715 -17.1715 -16.1886 -16.1886 -15.8261 -15.8261 -15.7354 -15.7354 -9.4363 -9.4363 -6.9288 -6.9288 -6.9014 -6.9014 -6.6026 -6.6026 -6.1064 -6.1064 -6.0675 -6.0675 -5.9771 -5.9771 -5.9524 -5.9524 -3.1838 -3.1838 -3.0728 -3.0728 -2.2079 -2.2079 -1.4693 -1.4693 -1.4032 -1.4032 -0.9390 -0.9390 -0.4286 -0.4286 -0.3591 -0.3591 -0.1473 -0.1473 -0.0667 -0.0667 0.2030 0.2030 0.8562 0.8562 1.4491 1.4491 2.0310 2.0310 2.2571 2.2571 2.3395 2.3395 8.0823 8.0823 8.9652 8.9652 8.9942 8.9942 10.4579 10.4579 10.8785 10.8785 11.2588 11.2590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4438 0.3203 ( 6952 PWs) bands (ev): -22.2161 -22.2161 -22.2120 -22.2120 -20.2514 -20.2514 -18.4240 -18.4240 -16.8981 -16.8981 -16.2310 -16.2310 -15.8175 -15.8175 -15.7441 -15.7441 -9.0878 -9.0878 -6.9610 -6.9610 -6.9213 -6.9213 -6.7747 -6.7747 -6.1040 -6.1040 -6.0677 -6.0677 -6.0187 -6.0187 -5.9926 -5.9926 -3.0290 -3.0290 -2.9672 -2.9672 -2.1441 -2.1441 -1.7818 -1.7818 -1.4822 -1.4822 -0.7487 -0.7487 -0.7226 -0.7226 -0.2746 -0.2746 -0.1799 -0.1799 -0.1026 -0.1026 0.3121 0.3121 0.9081 0.9081 1.3816 1.3816 1.6839 1.6839 2.2841 2.2841 2.3539 2.3539 8.3578 8.3578 9.0927 9.0927 9.2116 9.2116 10.4282 10.4282 10.8113 10.8114 11.1746 11.1746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4438 0.6406 ( 6920 PWs) bands (ev): -22.2107 -22.2107 -22.2092 -22.2092 -19.8157 -19.8157 -19.1605 -19.1605 -16.5770 -16.5770 -16.3586 -16.3586 -15.7949 -15.7949 -15.7668 -15.7668 -8.2624 -8.2624 -7.4126 -7.4126 -6.9416 -6.9416 -6.9213 -6.9213 -6.1182 -6.1182 -6.0901 -6.0901 -6.0571 -6.0571 -6.0368 -6.0368 -2.6770 -2.6770 -2.5607 -2.5607 -2.2473 -2.2473 -2.0794 -2.0794 -1.6583 -1.6583 -1.4818 -1.4818 -0.4816 -0.4816 -0.3068 -0.3068 -0.1526 -0.1526 -0.0874 -0.0874 0.6159 0.6159 1.0278 1.0278 1.0986 1.0986 1.2225 1.2225 2.3372 2.3372 2.3655 2.3655 8.9309 8.9309 9.1652 9.1652 9.6799 9.6799 10.3295 10.3295 10.7806 10.7806 11.0587 11.0587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1155-0.0000 ( 6946 PWs) bands (ev): -22.2231 -22.2231 -22.2114 -22.2114 -20.4005 -20.4005 -17.9718 -17.9718 -17.1716 -17.1716 -16.1878 -16.1878 -15.8265 -15.8265 -15.7382 -15.7382 -9.4329 -9.4329 -6.9462 -6.9462 -6.8875 -6.8875 -6.6030 -6.6030 -6.1280 -6.1280 -6.0375 -6.0375 -5.9903 -5.9903 -5.9256 -5.9256 -3.2096 -3.2096 -3.0641 -3.0641 -2.3437 -2.3437 -1.4922 -1.4922 -1.4775 -1.4775 -0.8529 -0.8529 -0.4369 -0.4369 -0.3036 -0.3036 -0.0395 -0.0395 0.0159 0.0159 0.2095 0.2095 0.7754 0.7754 1.5131 1.5131 2.0588 2.0588 2.2182 2.2182 2.4029 2.4029 7.3875 7.3875 9.0414 9.0414 9.2616 9.2616 10.5583 10.5583 10.6121 10.6121 11.0239 11.0239 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 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 = 0.2500-0.1155 0.3203 ( 6935 PWs) bands (ev): -22.2193 -22.2193 -22.2098 -22.2098 -20.2497 -20.2497 -18.4244 -18.4244 -16.8979 -16.8979 -16.2316 -16.2316 -15.8157 -15.8157 -15.7442 -15.7442 -9.0895 -9.0895 -6.9493 -6.9493 -6.9062 -6.9062 -6.7922 -6.7922 -6.1251 -6.1251 -6.0524 -6.0524 -6.0330 -6.0330 -5.9894 -5.9894 -3.0303 -3.0303 -2.9689 -2.9689 -2.2046 -2.2046 -1.7344 -1.7344 -1.5750 -1.5750 -0.7395 -0.7395 -0.6963 -0.6963 -0.2658 -0.2658 -0.1255 -0.1255 -0.0637 -0.0637 0.3399 0.3399 0.8609 0.8609 1.4537 1.4537 1.6808 1.6808 2.2732 2.2732 2.4125 2.4125 7.7482 7.7482 9.1624 9.1624 9.3006 9.3006 10.5705 10.5705 10.6678 10.6678 10.9635 10.9635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1155 0.6406 ( 6939 PWs) bands (ev): -22.2120 -22.2120 -22.2084 -22.2084 -19.8154 -19.8154 -19.1612 -19.1612 -16.5784 -16.5784 -16.3609 -16.3609 -15.7898 -15.7898 -15.7625 -15.7625 -8.2727 -8.2727 -7.4074 -7.4074 -6.9464 -6.9464 -6.9244 -6.9244 -6.1179 -6.1179 -6.0938 -6.0938 -6.0702 -6.0702 -6.0463 -6.0463 -2.6774 -2.6774 -2.5461 -2.5461 -2.2192 -2.2192 -2.0586 -2.0586 -1.6763 -1.6763 -1.4764 -1.4764 -0.5181 -0.5181 -0.2678 -0.2678 -0.1636 -0.1636 -0.0890 -0.0890 0.5935 0.5935 1.0224 1.0224 1.0686 1.0686 1.2937 1.2937 2.3639 2.3639 2.4135 2.4135 8.5818 8.5818 9.1315 9.1315 9.4492 9.4492 10.0002 10.0002 10.9533 10.9533 11.3091 11.3092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4258 0.0000 ( 6960 PWs) bands (ev): -22.2190 -22.2190 -22.2132 -22.2132 -20.4040 -20.4040 -17.9746 -17.9746 -17.1715 -17.1715 -16.1891 -16.1891 -15.8226 -15.8226 -15.7358 -15.7358 -9.4391 -9.4391 -6.9284 -6.9284 -6.8989 -6.8989 -6.5983 -6.5983 -6.1133 -6.1133 -6.0739 -6.0739 -5.9858 -5.9858 -5.9652 -5.9652 -3.1592 -3.1592 -3.0665 -3.0665 -2.0655 -2.0655 -1.4405 -1.4405 -1.2818 -1.2818 -1.0847 -1.0847 -0.4268 -0.4268 -0.4080 -0.4080 -0.3320 -0.3320 -0.0973 -0.0973 0.2678 0.2678 0.9131 0.9131 1.3625 1.3625 2.0050 2.0050 2.3164 2.3164 2.3334 2.3334 8.4237 8.4237 8.7454 8.7454 9.8764 9.8764 10.0099 10.0099 10.6692 10.6692 10.9497 10.9498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4258 0.3203 ( 6950 PWs) bands (ev): -22.2161 -22.2161 -22.2114 -22.2114 -20.2520 -20.2520 -18.4241 -18.4241 -16.8988 -16.8988 -16.2302 -16.2302 -15.8167 -15.8167 -15.7465 -15.7465 -9.0858 -9.0858 -6.9701 -6.9701 -6.9351 -6.9351 -6.7616 -6.7616 -6.1157 -6.1157 -6.0584 -6.0584 -6.0125 -6.0125 -5.9915 -5.9915 -3.0286 -3.0286 -2.9527 -2.9527 -2.0841 -2.0841 -1.8067 -1.8067 -1.4019 -1.4019 -0.7584 -0.7584 -0.7111 -0.7111 -0.3399 -0.3399 -0.2463 -0.2463 -0.1040 -0.1040 0.3144 0.3144 0.9385 0.9385 1.2994 1.2994 1.6854 1.6854 2.2962 2.2962 2.3338 2.3338 8.6742 8.6742 8.9779 8.9779 9.7876 9.7876 10.0306 10.0306 10.7700 10.7701 11.0140 11.0142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4258 0.6406 ( 6914 PWs) bands (ev): -22.2108 -22.2108 -22.2090 -22.2090 -19.8153 -19.8153 -19.1596 -19.1596 -16.5758 -16.5758 -16.3563 -16.3563 -15.7989 -15.7989 -15.7722 -15.7722 -8.2527 -8.2527 -7.4183 -7.4183 -6.9447 -6.9447 -6.9140 -6.9140 -6.1156 -6.1156 -6.0960 -6.0960 -6.0419 -6.0419 -6.0340 -6.0340 -2.6630 -2.6630 -2.5752 -2.5752 -2.2675 -2.2675 -2.1080 -2.1080 -1.6302 -1.6302 -1.4649 -1.4649 -0.4434 -0.4434 -0.3388 -0.3388 -0.0882 -0.0882 -0.0815 -0.0815 0.6018 0.6018 1.0144 1.0144 1.1197 1.1197 1.1467 1.1467 2.2935 2.2935 2.3208 2.3208 9.3036 9.3036 9.3206 9.3206 9.5177 9.5177 10.2165 10.2165 10.5840 10.5840 11.2506 11.2511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0975 0.0000 ( 6959 PWs) bands (ev): -22.2191 -22.2191 -22.2141 -22.2141 -20.4029 -20.4029 -17.9726 -17.9726 -17.1715 -17.1715 -16.1886 -16.1886 -15.8261 -15.8261 -15.7354 -15.7354 -9.4363 -9.4363 -6.9288 -6.9288 -6.9014 -6.9014 -6.6026 -6.6026 -6.1064 -6.1064 -6.0675 -6.0675 -5.9771 -5.9771 -5.9524 -5.9524 -3.1838 -3.1838 -3.0728 -3.0728 -2.2079 -2.2079 -1.4693 -1.4693 -1.4032 -1.4032 -0.9390 -0.9390 -0.4286 -0.4286 -0.3591 -0.3591 -0.1473 -0.1473 -0.0667 -0.0667 0.2030 0.2030 0.8562 0.8562 1.4491 1.4491 2.0310 2.0310 2.2571 2.2571 2.3395 2.3395 8.0823 8.0823 8.9652 8.9652 8.9942 8.9942 10.4579 10.4579 10.8785 10.8785 11.2587 11.2591 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0975 0.3203 ( 6952 PWs) bands (ev): -22.2161 -22.2161 -22.2120 -22.2120 -20.2514 -20.2514 -18.4240 -18.4240 -16.8981 -16.8981 -16.2310 -16.2310 -15.8175 -15.8175 -15.7441 -15.7441 -9.0878 -9.0878 -6.9610 -6.9610 -6.9213 -6.9213 -6.7747 -6.7747 -6.1040 -6.1040 -6.0677 -6.0677 -6.0187 -6.0187 -5.9926 -5.9926 -3.0290 -3.0290 -2.9672 -2.9672 -2.1441 -2.1441 -1.7818 -1.7818 -1.4822 -1.4822 -0.7487 -0.7487 -0.7226 -0.7226 -0.2746 -0.2746 -0.1799 -0.1799 -0.1026 -0.1026 0.3121 0.3121 0.9081 0.9081 1.3816 1.3816 1.6839 1.6839 2.2841 2.2841 2.3539 2.3539 8.3578 8.3578 9.0927 9.0927 9.2116 9.2116 10.4282 10.4282 10.8114 10.8114 11.1746 11.1746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0975 0.6406 ( 6920 PWs) bands (ev): -22.2107 -22.2107 -22.2092 -22.2092 -19.8157 -19.8157 -19.1605 -19.1605 -16.5770 -16.5770 -16.3586 -16.3586 -15.7949 -15.7949 -15.7668 -15.7668 -8.2624 -8.2624 -7.4126 -7.4126 -6.9416 -6.9416 -6.9213 -6.9213 -6.1182 -6.1182 -6.0901 -6.0901 -6.0571 -6.0571 -6.0368 -6.0368 -2.6770 -2.6770 -2.5607 -2.5607 -2.2473 -2.2473 -2.0794 -2.0794 -1.6583 -1.6583 -1.4818 -1.4818 -0.4816 -0.4816 -0.3068 -0.3068 -0.1526 -0.1526 -0.0874 -0.0874 0.6159 0.6159 1.0278 1.0278 1.0986 1.0986 1.2225 1.2225 2.3372 2.3372 2.3655 2.3655 8.9309 8.9309 9.1652 9.1652 9.6799 9.6799 10.3295 10.3295 10.7806 10.7806 11.0587 11.0587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.0826 0.0000 ( 6936 PWs) bands (ev): -22.2182 -22.2182 -22.2159 -22.2159 -20.4018 -20.4018 -17.9706 -17.9706 -17.1716 -17.1716 -16.1881 -16.1881 -15.8296 -15.8296 -15.7351 -15.7351 -9.4336 -9.4336 -6.9318 -6.9318 -6.9008 -6.9008 -6.6071 -6.6071 -6.0890 -6.0890 -6.0719 -6.0719 -5.9578 -5.9578 -5.9504 -5.9504 -3.2086 -3.2086 -3.0771 -3.0771 -2.3305 -2.3305 -1.4963 -1.4963 -1.4759 -1.4759 -0.8366 -0.8366 -0.4292 -0.4292 -0.3053 -0.3053 -0.0393 -0.0393 0.0167 0.0167 0.1322 0.1322 0.7985 0.7985 1.5366 1.5366 2.0549 2.0549 2.1948 2.1948 2.3489 2.3489 8.0968 8.0968 8.3872 8.3872 8.9274 8.9274 10.6970 10.6970 10.8548 10.8548 11.1885 11.1885 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.0826 0.3203 ( 6944 PWs) bands (ev): -22.2153 -22.2153 -22.2134 -22.2134 -20.2508 -20.2508 -18.4239 -18.4239 -16.8975 -16.8975 -16.2318 -16.2318 -15.8182 -15.8182 -15.7417 -15.7417 -9.0899 -9.0899 -6.9383 -6.9383 -6.9213 -6.9213 -6.7872 -6.7872 -6.0915 -6.0915 -6.0841 -6.0841 -6.0170 -6.0170 -5.9953 -5.9953 -3.0290 -3.0290 -2.9819 -2.9819 -2.1984 -2.1984 -1.7369 -1.7369 -1.5792 -1.5792 -0.7327 -0.7327 -0.7186 -0.7186 -0.2954 -0.2954 -0.1054 -0.1054 -0.0646 -0.0646 0.3223 0.3223 0.8794 0.8794 1.4638 1.4638 1.6802 1.6802 2.2768 2.2768 2.3703 2.3703 8.3393 8.3393 8.5813 8.5813 9.1915 9.1915 10.7355 10.7355 10.8020 10.8020 11.2392 11.2392 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.0826 0.6406 ( 6936 PWs) bands (ev): -22.2105 -22.2105 -22.2096 -22.2096 -19.8161 -19.8161 -19.1613 -19.1613 -16.5781 -16.5781 -16.3609 -16.3609 -15.7908 -15.7908 -15.7615 -15.7615 -8.2720 -8.2720 -7.4077 -7.4077 -6.9392 -6.9392 -6.9270 -6.9270 -6.1117 -6.1117 -6.1036 -6.1036 -6.0562 -6.0562 -6.0449 -6.0449 -2.6892 -2.6892 -2.5467 -2.5467 -2.2264 -2.2264 -2.0608 -2.0608 -1.6846 -1.6846 -1.4889 -1.4889 -0.5190 -0.5190 -0.2704 -0.2704 -0.2051 -0.2051 -0.1120 -0.1120 0.6315 0.6315 1.0432 1.0432 1.0764 1.0764 1.2949 1.2949 2.3851 2.3851 2.4055 2.4055 8.7683 8.7683 8.9004 8.9004 9.7817 9.7817 10.2525 10.2525 11.1120 11.1120 11.4611 11.4613 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 0.0000 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 3.0531 ev ! total energy = -341.26962623 Ry Harris-Foulkes estimate = -341.26962623 Ry estimated scf accuracy < 7.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -226.48332410 Ry hartree contribution = 142.63849572 Ry xc contribution = -94.68024700 Ry ewald contribution = -162.74455084 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file RbPO3.save init_run : 3.58s CPU 3.71s WALL ( 1 calls) electrons : 174.03s CPU 175.73s WALL ( 1 calls) Called by init_run: wfcinit : 3.12s CPU 3.16s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 147.86s CPU 149.33s WALL ( 17 calls) sum_band : 23.76s CPU 23.97s WALL ( 17 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 18 calls) v_h : 0.02s CPU 0.01s WALL ( 18 calls) v_xc : 0.12s CPU 0.14s WALL ( 18 calls) newd : 2.14s CPU 2.20s WALL ( 18 calls) mix_rho : 0.11s CPU 0.11s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.48s WALL ( 1050 calls) cegterg : 142.52s CPU 143.83s WALL ( 510 calls) Called by sum_band: sum_band:bec : 2.66s CPU 2.66s WALL ( 510 calls) addusdens : 1.82s CPU 1.85s WALL ( 17 calls) Called by *egterg: h_psi : 100.11s CPU 101.10s WALL ( 2316 calls) s_psi : 5.13s CPU 5.14s WALL ( 2316 calls) g_psi : 0.16s CPU 0.18s WALL ( 1776 calls) cdiaghg : 26.38s CPU 26.73s WALL ( 2286 calls) cegterg:over : 4.72s CPU 4.67s WALL ( 1776 calls) cegterg:upda : 4.16s CPU 4.11s WALL ( 1776 calls) cegterg:last : 1.20s CPU 1.22s WALL ( 511 calls) cdiaghg:chol : 1.52s CPU 1.59s WALL ( 2286 calls) cdiaghg:inve : 1.11s CPU 1.08s WALL ( 2286 calls) cdiaghg:para : 2.01s CPU 1.98s WALL ( 4572 calls) Called by h_psi: h_psi:vloc : 88.46s CPU 89.40s WALL ( 2316 calls) h_psi:vnl : 11.43s CPU 11.47s WALL ( 2316 calls) add_vuspsi : 5.95s CPU 5.96s WALL ( 2316 calls) General routines calbec : 7.33s CPU 7.39s WALL ( 2826 calls) fft : 0.26s CPU 0.27s WALL ( 542 calls) ffts : 0.05s CPU 0.05s WALL ( 140 calls) fftw : 97.61s CPU 98.73s WALL ( 516680 calls) interpolate : 0.13s CPU 0.13s WALL ( 140 calls) Parallel routines fft_scatter : 28.48s CPU 28.77s WALL ( 517362 calls) PWSCF : 3m 2.31s CPU 3m 5.79s WALL This run was terminated on: 21: 0:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=