Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:25 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 40 11 2104 2055 297 Max 41 41 12 2112 2077 302 Sum 2945 2897 807 151829 148929 21537 bravais-lattice index = 14 lattice parameter (alat) = 10.9791 a.u. unit-cell volume = 1540.7525 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.979119 celldm(2)= 0.945077 celldm(3)= 1.257147 celldm(4)= 0.199539 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.945077 0.000000 ) a(3) = ( 0.000000 0.250850 1.231866 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.058115 -0.215468 ) b(3) = ( 0.000000 0.000000 0.811777 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 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. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) H 1.00 1.00790 H( 1.00) O 6.00 15.99940 O( 1.00) Cs 9.00 132.90550 Cs( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 33 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2029442), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4058883), wk = 0.0100000 k( 4) = ( 0.0000000 0.2116231 -0.0430937), wk = 0.0200000 k( 5) = ( 0.0000000 0.2116231 0.1598505), wk = 0.0200000 k( 6) = ( 0.0000000 0.2116231 -0.4489820), wk = 0.0200000 k( 7) = ( 0.0000000 0.2116231 -0.2460378), wk = 0.0200000 k( 8) = ( 0.0000000 0.4232462 -0.0861873), wk = 0.0200000 k( 9) = ( 0.0000000 0.4232462 0.1167568), wk = 0.0200000 k( 10) = ( 0.0000000 0.4232462 -0.4920757), wk = 0.0200000 k( 11) = ( 0.0000000 0.4232462 -0.2891315), wk = 0.0200000 k( 12) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 -0.0000000 0.2029442), wk = 0.0400000 k( 14) = ( 0.2000000 -0.0000000 -0.4058883), wk = 0.0200000 k( 15) = ( 0.2000000 0.2116231 -0.0430937), wk = 0.0400000 k( 16) = ( 0.2000000 0.2116231 0.1598505), wk = 0.0400000 k( 17) = ( 0.2000000 0.2116231 -0.4489820), wk = 0.0400000 k( 18) = ( 0.2000000 0.2116231 -0.2460378), wk = 0.0400000 k( 19) = ( 0.2000000 0.4232462 -0.0861873), wk = 0.0400000 k( 20) = ( 0.2000000 0.4232462 0.1167568), wk = 0.0400000 k( 21) = ( 0.2000000 0.4232462 -0.4920757), wk = 0.0400000 k( 22) = ( 0.2000000 0.4232462 -0.2891315), wk = 0.0400000 k( 23) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 24) = ( 0.4000000 -0.0000000 0.2029442), wk = 0.0400000 k( 25) = ( 0.4000000 -0.0000000 -0.4058883), wk = 0.0200000 k( 26) = ( 0.4000000 0.2116231 -0.0430937), wk = 0.0400000 k( 27) = ( 0.4000000 0.2116231 0.1598505), wk = 0.0400000 k( 28) = ( 0.4000000 0.2116231 -0.4489820), wk = 0.0400000 k( 29) = ( 0.4000000 0.2116231 -0.2460378), wk = 0.0400000 k( 30) = ( 0.4000000 0.4232462 -0.0861873), wk = 0.0400000 k( 31) = ( 0.4000000 0.4232462 0.1167568), wk = 0.0400000 k( 32) = ( 0.4000000 0.4232462 -0.4920757), wk = 0.0400000 k( 33) = ( 0.4000000 0.4232462 -0.2891315), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0400000 k( 14) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0400000 k( 16) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 17) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0400000 k( 19) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 20) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 22) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0400000 k( 23) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 24) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0400000 k( 25) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 26) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0400000 k( 27) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0400000 k( 28) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0400000 k( 29) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0400000 k( 30) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0400000 k( 31) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0400000 k( 32) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0400000 k( 33) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0400000 Dense grid: 151829 G-vectors FFT dimensions: ( 64, 60, 80) Smooth grid: 148929 G-vectors FFT dimensions: ( 64, 60, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 528, 96) NL pseudopotentials 1.24 Mb ( 264, 308) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.02 Mb ( 2112) G-vector shells 0.02 Mb ( 2007) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.09 Mb ( 528, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.90 Mb ( 308, 2, 96) Arrays for rho mixing 0.94 Mb ( 7680, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 79.92353, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 128.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 39.9 secs total energy = -381.53512641 Ry Harris-Foulkes estimate = -383.50975753 Ry estimated scf accuracy < 2.69796535 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-03, avg # of iterations = 3.9 total cpu time spent up to now is 65.3 secs total energy = -382.13339857 Ry Harris-Foulkes estimate = -383.46510271 Ry estimated scf accuracy < 2.70847284 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-03, avg # of iterations = 1.8 total cpu time spent up to now is 80.5 secs total energy = -382.09951521 Ry Harris-Foulkes estimate = -382.34594351 Ry estimated scf accuracy < 0.44022752 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-04, avg # of iterations = 5.6 total cpu time spent up to now is 112.3 secs total energy = -382.73190015 Ry Harris-Foulkes estimate = -382.96953187 Ry estimated scf accuracy < 0.84780881 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-04, avg # of iterations = 1.0 total cpu time spent up to now is 127.2 secs total energy = -382.51595412 Ry Harris-Foulkes estimate = -382.74474882 Ry estimated scf accuracy < 0.43918767 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-04, avg # of iterations = 3.6 total cpu time spent up to now is 153.2 secs total energy = -382.70157516 Ry Harris-Foulkes estimate = -382.74722369 Ry estimated scf accuracy < 0.10350244 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 3.6 total cpu time spent up to now is 170.8 secs total energy = -382.70387042 Ry Harris-Foulkes estimate = -382.71010288 Ry estimated scf accuracy < 0.01583399 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 5.3 total cpu time spent up to now is 202.4 secs total energy = -382.71850386 Ry Harris-Foulkes estimate = -382.71977038 Ry estimated scf accuracy < 0.00589673 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.37E-06, avg # of iterations = 4.2 total cpu time spent up to now is 219.8 secs total energy = -382.71806284 Ry Harris-Foulkes estimate = -382.71861327 Ry estimated scf accuracy < 0.00356090 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-06, avg # of iterations = 3.6 total cpu time spent up to now is 236.9 secs total energy = -382.71809916 Ry Harris-Foulkes estimate = -382.71830641 Ry estimated scf accuracy < 0.00139275 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.74E-06, avg # of iterations = 4.9 total cpu time spent up to now is 255.2 secs total energy = -382.71813506 Ry Harris-Foulkes estimate = -382.71816488 Ry estimated scf accuracy < 0.00083865 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.05E-06, avg # of iterations = 4.0 total cpu time spent up to now is 273.5 secs total energy = -382.71817966 Ry Harris-Foulkes estimate = -382.71821930 Ry estimated scf accuracy < 0.00050979 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-07, avg # of iterations = 1.7 total cpu time spent up to now is 288.9 secs total energy = -382.71810824 Ry Harris-Foulkes estimate = -382.71820348 Ry estimated scf accuracy < 0.00035961 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-07, avg # of iterations = 3.6 total cpu time spent up to now is 307.8 secs total energy = -382.71815909 Ry Harris-Foulkes estimate = -382.71816115 Ry estimated scf accuracy < 0.00006296 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-08, avg # of iterations = 3.5 total cpu time spent up to now is 328.2 secs total energy = -382.71817051 Ry Harris-Foulkes estimate = -382.71817226 Ry estimated scf accuracy < 0.00002950 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-08, avg # of iterations = 1.0 total cpu time spent up to now is 342.9 secs total energy = -382.71816724 Ry Harris-Foulkes estimate = -382.71817092 Ry estimated scf accuracy < 0.00002456 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-08, avg # of iterations = 1.1 total cpu time spent up to now is 357.6 secs total energy = -382.71816718 Ry Harris-Foulkes estimate = -382.71816782 Ry estimated scf accuracy < 0.00001458 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 1.2 total cpu time spent up to now is 372.4 secs total energy = -382.71816547 Ry Harris-Foulkes estimate = -382.71816748 Ry estimated scf accuracy < 0.00001246 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 1.9 total cpu time spent up to now is 388.1 secs total energy = -382.71816473 Ry Harris-Foulkes estimate = -382.71816611 Ry estimated scf accuracy < 0.00000662 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-09, avg # of iterations = 3.5 total cpu time spent up to now is 411.7 secs total energy = -382.71816476 Ry Harris-Foulkes estimate = -382.71816727 Ry estimated scf accuracy < 0.00000458 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-09, avg # of iterations = 4.1 total cpu time spent up to now is 435.1 secs total energy = -382.71816586 Ry Harris-Foulkes estimate = -382.71816660 Ry estimated scf accuracy < 0.00000176 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 2.0 total cpu time spent up to now is 451.1 secs total energy = -382.71816585 Ry Harris-Foulkes estimate = -382.71816600 Ry estimated scf accuracy < 0.00000038 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-10, avg # of iterations = 3.6 total cpu time spent up to now is 475.5 secs total energy = -382.71816604 Ry Harris-Foulkes estimate = -382.71816604 Ry estimated scf accuracy < 0.00000006 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-11, avg # of iterations = 1.2 total cpu time spent up to now is 490.9 secs total energy = -382.71816605 Ry Harris-Foulkes estimate = -382.71816604 Ry estimated scf accuracy < 0.00000006 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-11, avg # of iterations = 2.3 total cpu time spent up to now is 506.8 secs total energy = -382.71816607 Ry Harris-Foulkes estimate = -382.71816605 Ry estimated scf accuracy < 0.00000009 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-11, avg # of iterations = 3.0 total cpu time spent up to now is 570.7 secs total energy = -382.71816605 Ry Harris-Foulkes estimate = -382.71816608 Ry estimated scf accuracy < 0.00000020 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-11, avg # of iterations = 4.0 total cpu time spent up to now is 591.9 secs total energy = -382.71816601 Ry Harris-Foulkes estimate = -382.71816607 Ry estimated scf accuracy < 0.00000015 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-11, avg # of iterations = 4.7 total cpu time spent up to now is 613.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18601 PWs) bands (ev): -20.6284 -20.6284 -20.4885 -20.4885 -16.6201 -16.6201 -16.4694 -16.4694 -16.2658 -16.2658 -16.1722 -16.1722 -16.0710 -16.0710 -16.0482 -16.0482 -14.8442 -14.8442 -14.7744 -14.7744 -6.9552 -6.9552 -5.5966 -5.5966 -5.2961 -5.2961 -3.9695 -3.9695 -3.6353 -3.6353 -3.6314 -3.6314 -3.3941 -3.3941 -3.2918 -3.2918 -3.0213 -3.0213 -2.8095 -2.8095 -2.4479 -2.4479 -2.1354 -2.1354 -1.9952 -1.9952 -1.8811 -1.8811 -1.3935 -1.3935 -1.2164 -1.2164 -0.4715 -0.4715 -0.3845 -0.3845 -0.0490 -0.0490 0.4232 0.4232 0.4272 0.4272 0.5186 0.5186 0.6058 0.6058 0.6500 0.6500 1.6089 1.6089 2.0991 2.0991 2.1222 2.1222 2.2322 2.2322 2.2934 2.2934 2.4133 2.4133 8.3027 8.3027 9.6226 9.6226 9.6333 9.6333 9.9620 9.9620 10.3886 10.3886 10.9465 10.9465 11.1958 11.1958 11.5876 11.5877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2029 ( 18649 PWs) bands (ev): -20.6219 -20.6219 -20.4953 -20.4953 -16.6197 -16.6197 -16.4646 -16.4646 -16.2640 -16.2640 -16.1771 -16.1771 -16.0721 -16.0721 -16.0552 -16.0552 -14.8376 -14.8376 -14.7718 -14.7718 -6.9648 -6.9648 -5.6000 -5.6000 -5.2817 -5.2817 -3.9806 -3.9806 -3.7874 -3.7874 -3.5949 -3.5949 -3.3982 -3.3982 -3.2681 -3.2681 -2.9544 -2.9544 -2.8219 -2.8219 -2.3631 -2.3631 -2.2370 -2.2370 -1.9964 -1.9964 -1.8797 -1.8797 -1.3860 -1.3860 -1.0147 -1.0147 -0.4360 -0.4360 -0.3580 -0.3580 -0.0170 -0.0170 0.3508 0.3508 0.4425 0.4425 0.4908 0.4908 0.5210 0.5210 0.6307 0.6307 1.5480 1.5480 2.0550 2.0550 2.0657 2.0657 2.2483 2.2483 2.3153 2.3153 2.4124 2.4124 8.6530 8.6530 9.7661 9.7661 9.9185 9.9185 10.0273 10.0273 10.3009 10.3009 10.7329 10.7329 11.1036 11.1036 11.2719 11.2719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4059 ( 18650 PWs) bands (ev): -20.6147 -20.6147 -20.5029 -20.5029 -16.6192 -16.6192 -16.4595 -16.4595 -16.2620 -16.2620 -16.1827 -16.1827 -16.0738 -16.0738 -16.0615 -16.0615 -14.8310 -14.8310 -14.7692 -14.7692 -6.9745 -6.9745 -5.6022 -5.6022 -5.2669 -5.2669 -3.9486 -3.9486 -3.9305 -3.9305 -3.5812 -3.5812 -3.4383 -3.4383 -3.2304 -3.2304 -2.9155 -2.9155 -2.8103 -2.8103 -2.3386 -2.3386 -2.2572 -2.2572 -1.9764 -1.9764 -1.8948 -1.8948 -1.3785 -1.3785 -0.8155 -0.8155 -0.4073 -0.4073 -0.3333 -0.3333 0.0138 0.0138 0.2815 0.2815 0.3811 0.3811 0.4533 0.4533 0.5052 0.5052 0.6106 0.6106 1.4899 1.4899 2.0065 2.0065 2.0177 2.0177 2.2774 2.2774 2.3250 2.3250 2.4015 2.4015 9.3103 9.3103 9.6310 9.6310 10.1795 10.1795 10.2610 10.2610 10.4590 10.4590 10.5811 10.5811 10.7071 10.7071 11.0373 11.0378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2116-0.0431 ( 18600 PWs) bands (ev): -20.6254 -20.6254 -20.4869 -20.4869 -16.6190 -16.6190 -16.4680 -16.4680 -16.2809 -16.2809 -16.1788 -16.1788 -16.0723 -16.0723 -16.0549 -16.0549 -14.8255 -14.8255 -14.7734 -14.7734 -6.9657 -6.9657 -5.5686 -5.5686 -5.2972 -5.2972 -3.9841 -3.9841 -3.7113 -3.7113 -3.5534 -3.5534 -3.4197 -3.4197 -3.2173 -3.2173 -3.0631 -3.0631 -2.7979 -2.7979 -2.3973 -2.3973 -2.1980 -2.1980 -2.1251 -2.1251 -1.8422 -1.8422 -1.2806 -1.2806 -1.1030 -1.1030 -0.3568 -0.3568 -0.2744 -0.2744 -0.0221 -0.0221 0.2531 0.2531 0.3540 0.3540 0.4054 0.4054 0.5664 0.5664 0.6093 0.6093 1.5946 1.5946 2.0557 2.0557 2.0985 2.0985 2.2051 2.2051 2.2977 2.2977 2.3843 2.3843 8.6764 8.6764 9.6956 9.6956 9.7467 9.7467 10.1468 10.1468 10.6824 10.6824 10.8561 10.8561 11.2715 11.2715 11.5594 11.5594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2116 0.1599 ( 18610 PWs) bands (ev): -20.6194 -20.6194 -20.4934 -20.4934 -16.6185 -16.6185 -16.4622 -16.4622 -16.2781 -16.2781 -16.1893 -16.1893 -16.0725 -16.0725 -16.0518 -16.0518 -14.8283 -14.8283 -14.7723 -14.7723 -6.9618 -6.9618 -5.5507 -5.5507 -5.2819 -5.2819 -4.0003 -4.0003 -3.7887 -3.7887 -3.5900 -3.5900 -3.3579 -3.3579 -3.2524 -3.2524 -2.9369 -2.9369 -2.8511 -2.8511 -2.3987 -2.3987 -2.3161 -2.3161 -2.1317 -2.1317 -1.8490 -1.8490 -1.2301 -1.2301 -0.8900 -0.8900 -0.4099 -0.4099 -0.2435 -0.2435 -0.0627 -0.0627 0.1870 0.1870 0.3339 0.3339 0.4467 0.4467 0.5529 0.5529 0.6263 0.6263 1.5593 1.5593 2.0252 2.0252 2.0607 2.0607 2.2263 2.2263 2.3165 2.3165 2.3892 2.3892 8.8706 8.8706 9.9319 9.9319 9.9710 9.9710 10.3180 10.3180 10.4019 10.4019 10.6544 10.6544 11.0458 11.0458 11.3603 11.3610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2116-0.4490 ( 18634 PWs) bands (ev): -20.6123 -20.6123 -20.5008 -20.5008 -16.6181 -16.6181 -16.4582 -16.4582 -16.2697 -16.2697 -16.1998 -16.1998 -16.0740 -16.0740 -16.0604 -16.0604 -14.8210 -14.8210 -14.7680 -14.7680 -6.9609 -6.9609 -5.6107 -5.6107 -5.2700 -5.2700 -3.9909 -3.9909 -3.7911 -3.7911 -3.6128 -3.6128 -3.3894 -3.3894 -3.2193 -3.2193 -2.9714 -2.9714 -2.8160 -2.8160 -2.3528 -2.3528 -2.2635 -2.2635 -2.0738 -2.0738 -1.8177 -1.8177 -1.2510 -1.2510 -1.0005 -1.0005 -0.3579 -0.3579 -0.2376 -0.2376 -0.0525 -0.0525 0.2748 0.2748 0.3846 0.3846 0.4103 0.4103 0.4650 0.4650 0.6044 0.6044 1.4952 1.4952 1.9830 1.9830 2.0169 2.0169 2.2881 2.2881 2.2997 2.2997 2.3819 2.3819 9.4227 9.4227 9.9534 9.9534 10.1895 10.1895 10.4670 10.4670 10.4720 10.4720 10.6242 10.6242 10.8258 10.8259 11.0348 11.0350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2116-0.2460 ( 18629 PWs) bands (ev): -20.6191 -20.6191 -20.4935 -20.4935 -16.6185 -16.6185 -16.4642 -16.4642 -16.2740 -16.2740 -16.1872 -16.1872 -16.0744 -16.0744 -16.0633 -16.0633 -14.8181 -14.8181 -14.7693 -14.7693 -6.9646 -6.9646 -5.6276 -5.6276 -5.2858 -5.2858 -3.9678 -3.9678 -3.7512 -3.7512 -3.5360 -3.5360 -3.4339 -3.4339 -3.2371 -3.2371 -3.0569 -3.0569 -2.7689 -2.7689 -2.3314 -2.3314 -2.1871 -2.1871 -2.0341 -2.0341 -1.8263 -1.8263 -1.2983 -1.2983 -1.2058 -1.2058 -0.3008 -0.3008 -0.2639 -0.2639 0.0009 0.0009 0.2674 0.2674 0.3505 0.3505 0.4647 0.4647 0.5015 0.5015 0.5559 0.5559 1.5262 1.5262 2.0081 2.0081 2.0642 2.0642 2.2387 2.2387 2.3054 2.3054 2.3833 2.3833 9.0569 9.0569 9.8090 9.8090 10.0283 10.0283 10.0770 10.0770 10.5555 10.5555 10.9263 10.9263 11.1127 11.1127 11.4150 11.4151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4232-0.0862 ( 18631 PWs) bands (ev): -20.6206 -20.6206 -20.4842 -20.4842 -16.6170 -16.6170 -16.4658 -16.4658 -16.3063 -16.3063 -16.1900 -16.1900 -16.0748 -16.0748 -16.0628 -16.0628 -14.7965 -14.7965 -14.7720 -14.7720 -6.9826 -6.9826 -5.5243 -5.5243 -5.2991 -5.2991 -4.0054 -4.0054 -3.7675 -3.7675 -3.5283 -3.5283 -3.3817 -3.3817 -3.2162 -3.2162 -2.9967 -2.9967 -2.8061 -2.8061 -2.4333 -2.4333 -2.3423 -2.3423 -2.1194 -2.1194 -1.7437 -1.7437 -1.1235 -1.1235 -0.9215 -0.9215 -0.2378 -0.2378 -0.0896 -0.0896 -0.0258 -0.0258 0.0524 0.0524 0.1376 0.1376 0.2660 0.2660 0.4840 0.4840 0.5655 0.5655 1.5751 1.5751 1.9481 1.9481 2.0867 2.0867 2.1785 2.1785 2.2977 2.2977 2.3347 2.3347 9.5095 9.5095 9.8902 9.8902 9.9419 9.9419 10.2659 10.2659 10.8803 10.8803 11.0677 11.0677 11.4079 11.4079 11.4386 11.4387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4232 0.1168 ( 18621 PWs) bands (ev): -20.6150 -20.6150 -20.4904 -20.4904 -16.6166 -16.6166 -16.4608 -16.4608 -16.2979 -16.2979 -16.2041 -16.2041 -16.0744 -16.0744 -16.0591 -16.0591 -14.8032 -14.8032 -14.7706 -14.7706 -6.9605 -6.9605 -5.5503 -5.5503 -5.2861 -5.2861 -4.0183 -4.0183 -3.7434 -3.7434 -3.5201 -3.5201 -3.3706 -3.3706 -3.1941 -3.1941 -2.9677 -2.9677 -2.8626 -2.8626 -2.4580 -2.4580 -2.2994 -2.2994 -2.2029 -2.2029 -1.7659 -1.7659 -1.0836 -1.0836 -0.9800 -0.9800 -0.2919 -0.2919 -0.0545 -0.0545 -0.0145 -0.0145 0.0470 0.0470 0.2241 0.2241 0.2648 0.2648 0.5081 0.5081 0.5472 0.5472 1.5473 1.5473 1.9590 1.9590 2.0665 2.0665 2.1892 2.1892 2.3259 2.3259 2.3493 2.3493 9.5497 9.5497 9.9599 9.9599 10.1149 10.1149 10.4574 10.4574 10.6172 10.6172 11.0201 11.0201 11.2352 11.2353 11.4895 11.4896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4232-0.4921 ( 18614 PWs) bands (ev): -20.6085 -20.6085 -20.4973 -20.4973 -16.6162 -16.6162 -16.4573 -16.4573 -16.2816 -16.2816 -16.2230 -16.2230 -16.0752 -16.0752 -16.0613 -16.0613 -14.8040 -14.8040 -14.7672 -14.7672 -6.9392 -6.9392 -5.6249 -5.6249 -5.2752 -5.2752 -3.9987 -3.9987 -3.6885 -3.6885 -3.5352 -3.5352 -3.3775 -3.3775 -3.1459 -3.1459 -3.0417 -3.0417 -2.8548 -2.8548 -2.4275 -2.4275 -2.2768 -2.2768 -2.1165 -2.1165 -1.7735 -1.7735 -1.2501 -1.2501 -1.0523 -1.0523 -0.3215 -0.3215 -0.0825 -0.0825 -0.0176 -0.0176 0.1571 0.1571 0.2875 0.2875 0.3989 0.3989 0.4284 0.4284 0.5225 0.5225 1.5050 1.5050 1.9489 1.9489 2.0300 2.0300 2.2379 2.2379 2.3294 2.3294 2.3630 2.3630 9.7203 9.7203 10.1395 10.1395 10.3643 10.3643 10.5017 10.5017 10.6197 10.6197 10.9199 10.9199 11.0682 11.0682 11.4261 11.4506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4232-0.2891 ( 18619 PWs) bands (ev): -20.6148 -20.6148 -20.4904 -20.4904 -16.6166 -16.6166 -16.4624 -16.4624 -16.2946 -16.2946 -16.2044 -16.2044 -16.0757 -16.0757 -16.0646 -16.0646 -14.7979 -14.7979 -14.7680 -14.7680 -6.9625 -6.9625 -5.5969 -5.5969 -5.2885 -5.2885 -4.0038 -4.0038 -3.6975 -3.6975 -3.5440 -3.5440 -3.3705 -3.3705 -3.1908 -3.1908 -3.0534 -3.0534 -2.8020 -2.8020 -2.4336 -2.4336 -2.2262 -2.2262 -2.1194 -2.1194 -1.7378 -1.7378 -1.2051 -1.2051 -1.0897 -1.0897 -0.2723 -0.2723 -0.0877 -0.0877 -0.0277 -0.0277 0.1291 0.1291 0.2350 0.2350 0.3373 0.3373 0.4728 0.4728 0.5226 0.5226 1.5280 1.5280 1.9405 1.9405 2.0695 2.0695 2.2047 2.2047 2.3101 2.3101 2.3461 2.3461 9.6457 9.6457 10.0491 10.0491 10.1559 10.1559 10.2794 10.2794 10.7268 10.7268 11.0537 11.0537 11.2324 11.2324 11.4121 11.4121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 18629 PWs) bands (ev): -20.6143 -20.6143 -20.5009 -20.5009 -16.6064 -16.6064 -16.4797 -16.4797 -16.2625 -16.2625 -16.1891 -16.1891 -16.0734 -16.0734 -16.0515 -16.0515 -14.8315 -14.8315 -14.7767 -14.7767 -6.8633 -6.8633 -5.8615 -5.8615 -5.0640 -5.0640 -4.0642 -4.0642 -3.7311 -3.7311 -3.6459 -3.6459 -3.3352 -3.3352 -3.2729 -3.2729 -2.9689 -2.9689 -2.8185 -2.8185 -2.3522 -2.3522 -2.1550 -2.1550 -2.0157 -2.0157 -1.8908 -1.8908 -1.3481 -1.3481 -1.1887 -1.1887 -0.3975 -0.3975 -0.2667 -0.2667 -0.0375 -0.0375 0.3340 0.3340 0.4209 0.4209 0.4722 0.4722 0.5367 0.5367 0.5971 0.5971 1.5893 1.5893 1.9984 1.9984 2.0717 2.0717 2.2237 2.2237 2.2931 2.2931 2.4065 2.4065 8.6367 8.6367 9.5617 9.5617 9.7763 9.7763 10.2520 10.2520 10.5220 10.5220 10.9360 10.9360 11.0234 11.0234 11.5923 11.5923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.2029 ( 18625 PWs) bands (ev): -20.6089 -20.6089 -20.5064 -20.5064 -16.6092 -16.6092 -16.4795 -16.4795 -16.2599 -16.2599 -16.1937 -16.1937 -16.0716 -16.0716 -16.0533 -16.0533 -14.8267 -14.8267 -14.7737 -14.7737 -6.8763 -6.8763 -5.8752 -5.8752 -5.0348 -5.0348 -4.0625 -4.0625 -3.8226 -3.8226 -3.6570 -3.6570 -3.3458 -3.3458 -3.2466 -3.2466 -2.9186 -2.9186 -2.8110 -2.8110 -2.2852 -2.2852 -2.2317 -2.2317 -2.0339 -2.0339 -1.9181 -1.9181 -1.2889 -1.2889 -1.0167 -1.0167 -0.3670 -0.3670 -0.2607 -0.2607 -0.0190 -0.0190 0.2778 0.2778 0.3652 0.3652 0.4129 0.4129 0.5356 0.5356 0.6100 0.6100 1.5468 1.5468 1.9635 1.9635 2.0527 2.0527 2.2009 2.2009 2.3039 2.3039 2.4008 2.4008 8.9412 8.9412 9.6954 9.6954 10.0013 10.0013 10.2866 10.2866 10.4632 10.4632 10.7731 10.7731 11.0408 11.0408 11.1636 11.1636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.4059 ( 18612 PWs) bands (ev): -20.6029 -20.6029 -20.5124 -20.5124 -16.6118 -16.6118 -16.4798 -16.4798 -16.2568 -16.2568 -16.1984 -16.1984 -16.0666 -16.0666 -16.0582 -16.0582 -14.8220 -14.8220 -14.7708 -14.7708 -6.8894 -6.8894 -5.8881 -5.8881 -5.0037 -5.0037 -4.0587 -4.0587 -3.9012 -3.9012 -3.6733 -3.6733 -3.3694 -3.3694 -3.2127 -3.2127 -2.8893 -2.8893 -2.7887 -2.7887 -2.3345 -2.3345 -2.1664 -2.1664 -2.0668 -2.0668 -1.9241 -1.9241 -1.2383 -1.2383 -0.8455 -0.8455 -0.3442 -0.3442 -0.2559 -0.2559 -0.0224 -0.0224 0.2060 0.2060 0.3375 0.3375 0.3639 0.3639 0.5269 0.5269 0.6178 0.6178 1.5053 1.5053 1.9286 1.9286 2.0176 2.0176 2.1980 2.1980 2.3165 2.3165 2.3859 2.3859 9.5010 9.5010 9.8182 9.8182 10.1467 10.1467 10.2427 10.2427 10.4602 10.4602 10.4656 10.4656 10.8986 10.8986 11.1177 11.1177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2116-0.0431 ( 18617 PWs) bands (ev): -20.6115 -20.6115 -20.4993 -20.4993 -16.6046 -16.6046 -16.4782 -16.4782 -16.2758 -16.2758 -16.1965 -16.1965 -16.0733 -16.0733 -16.0562 -16.0562 -14.8186 -14.8186 -14.7775 -14.7775 -6.8673 -6.8673 -5.8391 -5.8391 -5.0480 -5.0480 -4.0425 -4.0425 -3.7945 -3.7945 -3.6056 -3.6056 -3.3559 -3.3559 -3.1909 -3.1909 -3.0277 -3.0277 -2.7898 -2.7898 -2.3636 -2.3636 -2.2096 -2.2096 -2.1083 -2.1083 -1.8626 -1.8626 -1.2996 -1.2996 -1.0574 -1.0574 -0.3390 -0.3390 -0.1502 -0.1502 -0.0121 -0.0121 0.1624 0.1624 0.3265 0.3265 0.4189 0.4189 0.5322 0.5322 0.5785 0.5785 1.5802 1.5802 1.9460 1.9460 2.0658 2.0658 2.2259 2.2259 2.2709 2.2709 2.3806 2.3806 8.9568 8.9568 9.7218 9.7218 9.8593 9.8593 10.3739 10.3739 10.7358 10.7358 10.9192 10.9192 11.1268 11.1268 11.4641 11.4641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2116 0.1599 ( 18609 PWs) bands (ev): -20.6065 -20.6065 -20.5045 -20.5045 -16.6073 -16.6073 -16.4773 -16.4773 -16.2716 -16.2716 -16.2039 -16.2039 -16.0697 -16.0697 -16.0522 -16.0522 -14.8221 -14.8221 -14.7767 -14.7767 -6.8666 -6.8666 -5.8383 -5.8383 -5.0088 -5.0088 -4.0521 -4.0521 -3.8181 -3.8181 -3.6791 -3.6791 -3.3227 -3.3227 -3.2045 -3.2045 -2.9322 -2.9322 -2.8206 -2.8206 -2.3793 -2.3793 -2.2846 -2.2846 -2.1323 -2.1323 -1.8960 -1.8960 -1.1999 -1.1999 -0.8992 -0.8992 -0.3748 -0.3748 -0.1626 -0.1626 -0.0560 -0.0560 0.1125 0.1125 0.3052 0.3052 0.4366 0.4366 0.5362 0.5362 0.6228 0.6228 1.5534 1.5534 1.9318 1.9318 2.0440 2.0440 2.2329 2.2329 2.2738 2.2738 2.3855 2.3855 9.1093 9.1093 9.7394 9.7394 10.1567 10.1567 10.4901 10.4901 10.5921 10.5921 10.6589 10.6589 11.0884 11.0884 11.2514 11.2514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2116-0.4490 ( 18615 PWs) bands (ev): -20.6007 -20.6007 -20.5103 -20.5103 -16.6091 -16.6091 -16.4768 -16.4768 -16.2647 -16.2647 -16.2139 -16.2139 -16.0668 -16.0668 -16.0577 -16.0577 -14.8158 -14.8158 -14.7722 -14.7722 -6.8715 -6.8715 -5.8814 -5.8814 -5.0049 -5.0049 -4.0147 -4.0147 -3.8707 -3.8707 -3.6745 -3.6745 -3.3402 -3.3402 -3.1862 -3.1862 -2.9447 -2.9447 -2.7927 -2.7927 -2.3329 -2.3329 -2.2309 -2.2309 -2.0821 -2.0821 -1.8921 -1.8921 -1.2111 -1.2111 -1.0068 -1.0068 -0.3310 -0.3310 -0.1657 -0.1657 -0.0654 -0.0654 0.2129 0.2129 0.3091 0.3091 0.3896 0.3896 0.5041 0.5041 0.6064 0.6064 1.5247 1.5247 1.9180 1.9180 2.0107 2.0107 2.2229 2.2229 2.2903 2.2903 2.3701 2.3701 9.5389 9.5389 9.9667 9.9667 10.1550 10.1550 10.4165 10.4165 10.5307 10.5307 10.7184 10.7184 10.8299 10.8299 11.1347 11.1348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2116-0.2460 ( 18622 PWs) bands (ev): -20.6063 -20.6063 -20.5045 -20.5045 -16.6067 -16.6067 -16.4773 -16.4773 -16.2699 -16.2699 -16.2057 -16.2057 -16.0732 -16.0732 -16.0588 -16.0588 -14.8122 -14.8122 -14.7730 -14.7730 -6.8721 -6.8721 -5.8826 -5.8826 -5.0436 -5.0436 -3.9972 -3.9972 -3.8625 -3.8625 -3.5963 -3.5963 -3.3535 -3.3535 -3.2085 -3.2085 -3.0120 -3.0120 -2.7644 -2.7644 -2.2961 -2.2961 -2.1870 -2.1870 -2.0287 -2.0287 -1.8812 -1.8812 -1.3279 -1.3279 -1.1388 -1.1388 -0.2884 -0.2884 -0.1484 -0.1484 -0.0128 -0.0128 0.2185 0.2185 0.3224 0.3224 0.4083 0.4083 0.4824 0.4824 0.5600 0.5600 1.5467 1.5467 1.9339 1.9339 2.0485 2.0485 2.1964 2.1964 2.2897 2.2897 2.3717 2.3717 9.2597 9.2597 9.8391 9.8391 10.1182 10.1182 10.2695 10.2695 10.6435 10.6435 10.8922 10.8922 11.1070 11.1070 11.2401 11.2401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4232-0.0862 ( 18642 PWs) bands (ev): -20.6070 -20.6070 -20.4966 -20.4966 -16.6018 -16.6018 -16.4758 -16.4758 -16.2977 -16.2977 -16.2081 -16.2081 -16.0729 -16.0729 -16.0633 -16.0633 -14.7984 -14.7984 -14.7789 -14.7789 -6.8737 -6.8737 -5.8045 -5.8045 -5.0191 -5.0191 -4.0068 -4.0068 -3.8855 -3.8855 -3.5558 -3.5558 -3.3409 -3.3409 -3.1540 -3.1540 -2.9853 -2.9853 -2.8077 -2.8077 -2.4508 -2.4508 -2.2950 -2.2950 -2.1564 -2.1564 -1.8094 -1.8094 -1.1465 -1.1465 -0.9607 -0.9607 -0.2104 -0.2104 -0.0909 -0.0909 -0.0267 -0.0267 0.0441 0.0441 0.1802 0.1802 0.3365 0.3365 0.5055 0.5055 0.5350 0.5350 1.5651 1.5651 1.8504 1.8504 2.0653 2.0653 2.2274 2.2274 2.2380 2.2380 2.3373 2.3373 9.6186 9.6186 9.9562 9.9562 10.1300 10.1300 10.4641 10.4641 10.8931 10.8931 11.0826 11.0826 11.1368 11.1368 11.4263 11.4265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4232 0.1168 ( 18625 PWs) bands (ev): -20.6024 -20.6024 -20.5015 -20.5015 -16.6035 -16.6035 -16.4741 -16.4741 -16.2899 -16.2899 -16.2195 -16.2195 -16.0698 -16.0698 -16.0586 -16.0586 -14.8047 -14.8047 -14.7782 -14.7782 -6.8570 -6.8570 -5.8238 -5.8238 -5.0011 -5.0011 -4.0180 -4.0180 -3.8297 -3.8297 -3.6202 -3.6202 -3.2865 -3.2865 -3.1438 -3.1438 -2.9597 -2.9597 -2.8607 -2.8607 -2.4556 -2.4556 -2.2857 -2.2857 -2.2076 -2.2076 -1.8225 -1.8225 -1.1181 -1.1181 -1.0274 -1.0274 -0.2751 -0.2751 -0.0790 -0.0790 -0.0089 -0.0089 0.0223 0.0223 0.2514 0.2514 0.3696 0.3696 0.4935 0.4935 0.5510 0.5510 1.5564 1.5564 1.8821 1.8821 2.0477 2.0477 2.2267 2.2267 2.2645 2.2645 2.3504 2.3504 9.6374 9.6374 9.7638 9.7638 10.4140 10.4140 10.4689 10.4689 10.7076 10.7076 10.8863 10.8863 11.3338 11.3338 11.5469 11.5470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4232-0.4921 ( 18618 PWs) bands (ev): -20.5971 -20.5971 -20.5070 -20.5070 -16.6047 -16.6047 -16.4727 -16.4727 -16.2771 -16.2771 -16.2360 -16.2360 -16.0678 -16.0678 -16.0586 -16.0586 -14.8050 -14.8050 -14.7753 -14.7753 -6.8429 -6.8429 -5.8712 -5.8712 -5.0061 -5.0061 -3.9777 -3.9777 -3.8076 -3.8076 -3.6383 -3.6383 -3.2757 -3.2757 -3.1085 -3.1085 -3.0135 -3.0135 -2.8555 -2.8555 -2.4075 -2.4075 -2.2934 -2.2934 -2.1034 -2.1034 -1.8313 -1.8313 -1.3070 -1.3070 -1.0882 -1.0882 -0.3010 -0.3010 -0.1012 -0.1012 -0.0111 -0.0111 0.1320 0.1320 0.3121 0.3121 0.3997 0.3997 0.4546 0.4546 0.5478 0.5478 1.5524 1.5524 1.9003 1.9003 2.0198 2.0198 2.2541 2.2541 2.2614 2.2614 2.3546 2.3546 9.6844 9.6844 9.8794 9.8794 10.2004 10.2004 10.5745 10.5745 10.8725 10.8725 10.9954 10.9954 11.1626 11.1626 11.3482 11.3484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4232-0.2891 ( 18614 PWs) bands (ev): -20.6022 -20.6022 -20.5015 -20.5015 -16.6030 -16.6030 -16.4742 -16.4742 -16.2884 -16.2884 -16.2216 -16.2216 -16.0718 -16.0718 -16.0620 -16.0620 -14.7993 -14.7993 -14.7754 -14.7754 -6.8607 -6.8607 -5.8504 -5.8504 -5.0246 -5.0246 -3.9786 -3.9786 -3.8595 -3.8595 -3.5740 -3.5740 -3.3120 -3.3120 -3.1355 -3.1355 -3.0208 -3.0208 -2.8085 -2.8085 -2.4288 -2.4288 -2.2221 -2.2221 -2.1309 -2.1309 -1.8020 -1.8020 -1.2969 -1.2969 -1.0655 -1.0655 -0.2470 -0.2470 -0.0868 -0.0868 -0.0273 -0.0273 0.1161 0.1161 0.2611 0.2611 0.3890 0.3890 0.4568 0.4568 0.5273 0.5273 1.5512 1.5512 1.8753 1.8753 2.0519 2.0519 2.2162 2.2162 2.2624 2.2624 2.3413 2.3413 9.6027 9.6027 10.0899 10.0899 10.2759 10.2759 10.4601 10.4601 10.7390 10.7390 11.0202 11.0202 11.1928 11.1929 11.3922 11.3979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 18616 PWs) bands (ev): -20.5779 -20.5779 -20.5345 -20.5345 -16.5664 -16.5664 -16.5150 -16.5150 -16.2509 -16.2509 -16.2252 -16.2252 -16.0701 -16.0701 -16.0602 -16.0602 -14.8059 -14.8059 -14.7860 -14.7860 -6.6096 -6.6096 -6.2507 -6.2507 -4.7287 -4.7287 -4.3711 -4.3711 -3.7354 -3.7354 -3.6895 -3.6895 -3.2907 -3.2907 -3.2601 -3.2601 -2.8873 -2.8873 -2.8384 -2.8384 -2.2197 -2.2197 -2.1776 -2.1776 -2.0136 -2.0136 -1.9108 -1.9108 -1.2415 -1.2415 -1.1583 -1.1583 -0.2314 -0.2314 -0.0890 -0.0890 0.0148 0.0148 0.2042 0.2042 0.2234 0.2234 0.3154 0.3154 0.5185 0.5185 0.5470 0.5470 1.6420 1.6420 1.8083 1.8083 2.0348 2.0348 2.0944 2.0944 2.3487 2.3487 2.3840 2.3840 9.3927 9.3927 9.6366 9.6366 10.1478 10.1478 10.5054 10.5054 10.5129 10.5129 10.5672 10.5672 11.2213 11.2213 11.4015 11.4015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.2029 ( 18591 PWs) bands (ev): -20.5756 -20.5756 -20.5364 -20.5364 -16.5749 -16.5749 -16.5228 -16.5228 -16.2473 -16.2473 -16.2247 -16.2247 -16.0644 -16.0644 -16.0558 -16.0558 -14.8034 -14.8034 -14.7832 -14.7832 -6.6289 -6.6289 -6.2714 -6.2714 -4.6886 -4.6886 -4.3429 -4.3429 -3.8094 -3.8094 -3.7186 -3.7186 -3.2954 -3.2954 -3.2265 -3.2265 -2.8560 -2.8560 -2.8090 -2.8090 -2.2614 -2.2614 -2.2001 -2.2001 -2.0224 -2.0224 -1.9090 -1.9090 -1.1602 -1.1602 -1.0490 -1.0490 -0.1990 -0.1990 -0.0822 -0.0822 -0.0089 -0.0089 0.1026 0.1026 0.2416 0.2416 0.3099 0.3099 0.5118 0.5118 0.5319 0.5319 1.6321 1.6321 1.7988 1.7988 2.0167 2.0167 2.0723 2.0723 2.3316 2.3316 2.3690 2.3690 9.5537 9.5537 9.7675 9.7675 10.2595 10.2595 10.3359 10.3359 10.5188 10.5188 10.7672 10.7672 11.0682 11.0683 11.1258 11.1259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.4059 ( 18600 PWs) bands (ev): -20.5731 -20.5731 -20.5385 -20.5385 -16.5827 -16.5827 -16.5308 -16.5308 -16.2439 -16.2439 -16.2245 -16.2245 -16.0565 -16.0565 -16.0538 -16.0538 -14.8008 -14.8008 -14.7805 -14.7805 -6.6478 -6.6478 -6.2915 -6.2915 -4.6465 -4.6465 -4.3163 -4.3163 -3.8481 -3.8481 -3.7781 -3.7781 -3.2739 -3.2739 -3.2185 -3.2185 -2.8301 -2.8301 -2.7849 -2.7849 -2.3116 -2.3116 -2.2424 -2.2424 -1.9851 -1.9851 -1.8996 -1.8996 -1.0786 -1.0786 -0.9477 -0.9477 -0.1695 -0.1695 -0.1139 -0.1139 -0.0180 -0.0180 0.0626 0.0626 0.2330 0.2330 0.2721 0.2721 0.5049 0.5049 0.5294 0.5294 1.6209 1.6209 1.7865 1.7865 1.9929 1.9929 2.0535 2.0535 2.3222 2.3222 2.3514 2.3514 9.8067 9.8067 9.9856 9.9856 10.2526 10.2526 10.2831 10.2831 10.5075 10.5075 10.5914 10.5914 10.9493 10.9493 11.0107 11.0107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2116-0.0431 ( 18625 PWs) bands (ev): -20.5756 -20.5756 -20.5327 -20.5327 -16.5640 -16.5640 -16.5129 -16.5129 -16.2605 -16.2605 -16.2328 -16.2328 -16.0697 -16.0697 -16.0619 -16.0619 -14.8034 -14.8034 -14.7883 -14.7883 -6.5992 -6.5992 -6.2297 -6.2297 -4.6943 -4.6943 -4.3292 -4.3292 -3.7813 -3.7813 -3.6735 -3.6735 -3.2777 -3.2777 -3.1995 -3.1995 -2.9680 -2.9680 -2.7963 -2.7963 -2.3254 -2.3254 -2.2228 -2.2228 -2.0297 -2.0297 -1.9068 -1.9068 -1.2420 -1.2420 -1.0908 -1.0908 -0.2254 -0.2254 -0.0762 -0.0762 0.0347 0.0347 0.0724 0.0724 0.3097 0.3097 0.3620 0.3620 0.4904 0.4904 0.5186 0.5186 1.6162 1.6162 1.7609 1.7609 2.0404 2.0404 2.1047 2.1047 2.3300 2.3300 2.3647 2.3647 9.5776 9.5776 9.8187 9.8187 10.2343 10.2343 10.5405 10.5405 10.5723 10.5723 10.8132 10.8132 11.1591 11.1591 11.3637 11.3637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2116 0.1599 ( 18592 PWs) bands (ev): -20.5736 -20.5736 -20.5345 -20.5345 -16.5721 -16.5721 -16.5203 -16.5203 -16.2553 -16.2553 -16.2319 -16.2319 -16.0625 -16.0625 -16.0554 -16.0554 -14.8069 -14.8069 -14.7894 -14.7894 -6.6046 -6.6046 -6.2367 -6.2367 -4.6386 -4.6386 -4.2900 -4.2900 -3.8122 -3.8122 -3.7617 -3.7617 -3.2828 -3.2828 -3.1754 -3.1754 -2.9314 -2.9314 -2.7732 -2.7732 -2.3836 -2.3836 -2.2350 -2.2350 -2.0738 -2.0738 -1.9523 -1.9523 -1.1258 -1.1258 -0.9814 -0.9814 -0.2470 -0.2470 -0.0975 -0.0975 -0.0388 -0.0388 -0.0120 -0.0120 0.2937 0.2937 0.3710 0.3710 0.5409 0.5409 0.5884 0.5884 1.6124 1.6124 1.7640 1.7640 2.0304 2.0304 2.1047 2.1047 2.3188 2.3188 2.3615 2.3615 9.6232 9.6232 9.7541 9.7541 10.2122 10.2122 10.3403 10.3403 10.5973 10.5973 10.8153 10.8153 11.2080 11.2080 11.2340 11.2341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2116-0.4490 ( 18593 PWs) bands (ev): -20.5711 -20.5711 -20.5365 -20.5365 -16.5777 -16.5777 -16.5254 -16.5254 -16.2528 -16.2528 -16.2363 -16.2363 -16.0569 -16.0569 -16.0539 -16.0539 -14.8019 -14.8019 -14.7847 -14.7847 -6.6234 -6.6234 -6.2698 -6.2698 -4.6238 -4.6238 -4.2634 -4.2634 -3.8518 -3.8518 -3.7646 -3.7646 -3.2579 -3.2579 -3.1752 -3.1752 -2.9126 -2.9126 -2.7687 -2.7687 -2.3191 -2.3191 -2.2217 -2.2217 -2.0300 -2.0300 -1.9429 -1.9429 -1.1776 -1.1776 -1.0873 -1.0873 -0.1853 -0.1853 -0.0895 -0.0895 -0.0468 -0.0468 0.0711 0.0711 0.2775 0.2775 0.3443 0.3443 0.5039 0.5039 0.5550 0.5550 1.6373 1.6373 1.7857 1.7857 2.0077 2.0077 2.0831 2.0831 2.3056 2.3056 2.3381 2.3381 9.6971 9.6971 9.8507 9.8507 10.3159 10.3159 10.3460 10.3460 10.5526 10.5526 10.6573 10.6573 11.0276 11.0276 11.3062 11.3062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2116-0.2460 ( 18609 PWs) bands (ev): -20.5734 -20.5734 -20.5345 -20.5345 -16.5700 -16.5700 -16.5179 -16.5179 -16.2581 -16.2581 -16.2370 -16.2370 -16.0658 -16.0658 -16.0584 -16.0584 -14.7985 -14.7985 -14.7836 -14.7836 -6.6183 -6.6183 -6.2632 -6.2632 -4.6794 -4.6794 -4.3032 -4.3032 -3.8238 -3.8238 -3.6780 -3.6780 -3.2564 -3.2564 -3.1950 -3.1950 -2.9419 -2.9419 -2.7852 -2.7852 -2.2584 -2.2584 -2.2104 -2.2104 -1.9775 -1.9775 -1.9072 -1.9072 -1.3087 -1.3087 -1.1804 -1.1804 -0.1578 -0.1578 -0.0396 -0.0396 0.0187 0.0187 0.1300 0.1300 0.2845 0.2845 0.3514 0.3514 0.4279 0.4279 0.4915 0.4915 1.6373 1.6373 1.7833 1.7833 2.0257 2.0257 2.0795 2.0795 2.3127 2.3127 2.3445 2.3445 9.6330 9.6330 9.9072 9.9072 10.3078 10.3078 10.4852 10.4852 10.7092 10.7092 10.8057 10.8057 11.0404 11.0404 11.3302 11.3303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4232-0.0862 ( 18632 PWs) bands (ev): -20.5719 -20.5719 -20.5297 -20.5297 -16.5601 -16.5601 -16.5096 -16.5096 -16.2757 -16.2757 -16.2444 -16.2444 -16.0691 -16.0691 -16.0653 -16.0653 -14.7995 -14.7995 -14.7922 -14.7922 -6.5828 -6.5828 -6.1965 -6.1965 -4.6325 -4.6325 -4.2602 -4.2602 -3.8425 -3.8425 -3.6901 -3.6901 -3.2038 -3.2038 -3.0996 -3.0996 -2.9757 -2.9757 -2.8451 -2.8451 -2.4116 -2.4116 -2.2860 -2.2860 -2.1550 -2.1550 -1.9676 -1.9676 -1.1473 -1.1473 -1.0592 -1.0592 -0.1596 -0.1596 -0.0956 -0.0956 -0.0147 -0.0147 0.0481 0.0481 0.2900 0.2900 0.4113 0.4113 0.4645 0.4645 0.5373 0.5373 1.5749 1.5749 1.6809 1.6809 2.0541 2.0541 2.1189 2.1189 2.2991 2.2991 2.3328 2.3328 9.9021 9.9021 10.2616 10.2616 10.3419 10.3419 10.6096 10.6096 10.7811 10.7811 10.9089 10.9089 11.1557 11.1557 11.4111 11.4111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4232 0.1168 ( 18615 PWs) bands (ev): -20.5700 -20.5700 -20.5314 -20.5314 -16.5654 -16.5654 -16.5139 -16.5139 -16.2711 -16.2711 -16.2473 -16.2473 -16.0626 -16.0626 -16.0588 -16.0588 -14.8040 -14.8040 -14.7938 -14.7938 -6.5795 -6.5795 -6.2077 -6.2077 -4.5919 -4.5919 -4.2115 -4.2115 -3.8486 -3.8486 -3.7477 -3.7477 -3.1891 -3.1891 -3.0884 -3.0884 -2.9830 -2.9830 -2.8397 -2.8397 -2.4386 -2.4386 -2.3372 -2.3372 -2.1243 -2.1243 -1.9345 -1.9345 -1.1811 -1.1811 -1.0951 -1.0951 -0.2138 -0.2138 -0.1291 -0.1291 -0.0343 -0.0343 0.0093 0.0093 0.3432 0.3432 0.4079 0.4079 0.5211 0.5211 0.5663 0.5663 1.6088 1.6088 1.7336 1.7336 2.0502 2.0502 2.1317 2.1317 2.2956 2.2956 2.3373 2.3373 9.7509 9.7509 9.8876 9.8876 10.0497 10.0497 10.3060 10.3060 10.9795 10.9795 11.1716 11.1716 11.5045 11.5045 11.5799 11.5799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4232-0.4921 ( 18622 PWs) bands (ev): -20.5679 -20.5679 -20.5334 -20.5334 -16.5691 -16.5691 -16.5168 -16.5168 -16.2671 -16.2671 -16.2547 -16.2547 -16.0578 -16.0578 -16.0549 -16.0549 -14.8033 -14.8033 -14.7919 -14.7919 -6.5844 -6.5844 -6.2354 -6.2354 -4.5831 -4.5831 -4.1716 -4.1716 -3.8553 -3.8553 -3.7483 -3.7483 -3.1760 -3.1760 -3.0736 -3.0736 -2.9810 -2.9810 -2.8616 -2.8616 -2.3817 -2.3817 -2.3400 -2.3400 -2.0434 -2.0434 -1.9168 -1.9168 -1.3378 -1.3378 -1.2170 -1.2170 -0.2204 -0.2204 -0.1405 -0.1405 -0.0151 -0.0151 0.0409 0.0409 0.3676 0.3676 0.4006 0.4006 0.5268 0.5268 0.5655 0.5655 1.6626 1.6626 1.7893 1.7893 2.0368 2.0368 2.1286 2.1286 2.2906 2.2906 2.3282 2.3282 9.6307 9.6307 9.7210 9.7210 9.9805 9.9805 10.1344 10.1344 11.1599 11.1599 11.3472 11.3472 11.5219 11.5219 11.5712 11.5712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4232-0.2891 ( 18617 PWs) bands (ev): -20.5699 -20.5699 -20.5314 -20.5314 -16.5640 -16.5640 -16.5123 -16.5123 -16.2729 -16.2729 -16.2508 -16.2508 -16.0648 -16.0648 -16.0604 -16.0604 -14.7990 -14.7990 -14.7900 -14.7900 -6.5882 -6.5882 -6.2240 -6.2240 -4.6242 -4.6242 -4.2258 -4.2258 -3.8446 -3.8446 -3.6895 -3.6895 -3.1842 -3.1842 -3.0946 -3.0946 -2.9644 -2.9644 -2.8634 -2.8634 -2.3797 -2.3797 -2.2806 -2.2806 -2.0842 -2.0842 -1.9439 -1.9439 -1.3032 -1.3032 -1.1700 -1.1700 -0.1638 -0.1638 -0.1009 -0.1009 -0.0140 -0.0140 0.0798 0.0798 0.3299 0.3299 0.3978 0.3978 0.4779 0.4779 0.5282 0.5282 1.6194 1.6194 1.7387 1.7387 2.0486 2.0486 2.1161 2.1161 2.2923 2.2923 2.3259 2.3259 9.6784 9.6784 9.9786 9.9786 10.2538 10.2538 10.5578 10.5578 10.8672 10.8672 11.1433 11.1433 11.2112 11.2113 11.5236 11.5248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 3.5508 ev ! total energy = -382.71816602 Ry Harris-Foulkes estimate = -382.71816602 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -219.43299379 Ry hartree contribution = 147.36312758 Ry xc contribution = -85.12041379 Ry ewald contribution = -225.52788603 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 28 iterations Writing output data file CsHSO4.save init_run : 6.84s CPU 7.03s WALL ( 1 calls) electrons : 592.92s CPU 604.92s WALL ( 1 calls) Called by init_run: wfcinit : 5.74s CPU 5.83s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 518.39s CPU 529.62s WALL ( 28 calls) sum_band : 67.28s CPU 67.96s WALL ( 28 calls) v_of_rho : 0.22s CPU 0.21s WALL ( 29 calls) v_h : 0.01s CPU 0.02s WALL ( 29 calls) v_xc : 0.21s CPU 0.19s WALL ( 29 calls) newd : 6.86s CPU 6.87s WALL ( 29 calls) mix_rho : 0.23s CPU 0.25s WALL ( 28 calls) Called by c_bands: init_us_2 : 1.54s CPU 1.44s WALL ( 1881 calls) cegterg : 494.16s CPU 497.80s WALL ( 924 calls) Called by sum_band: sum_band:bec : 3.50s CPU 3.54s WALL ( 924 calls) addusdens : 1.21s CPU 1.20s WALL ( 28 calls) Called by *egterg: h_psi : 358.52s CPU 362.00s WALL ( 3934 calls) s_psi : 13.99s CPU 13.93s WALL ( 3934 calls) g_psi : 0.46s CPU 0.48s WALL ( 2977 calls) cdiaghg : 78.73s CPU 78.90s WALL ( 3901 calls) cegterg:over : 17.22s CPU 17.29s WALL ( 2977 calls) cegterg:upda : 13.14s CPU 13.23s WALL ( 2977 calls) cegterg:last : 5.12s CPU 5.11s WALL ( 955 calls) cdiaghg:chol : 3.38s CPU 3.39s WALL ( 3901 calls) cdiaghg:inve : 2.15s CPU 2.28s WALL ( 3901 calls) cdiaghg:para : 5.05s CPU 5.03s WALL ( 7802 calls) Called by h_psi: h_psi:vloc : 314.25s CPU 317.40s WALL ( 3934 calls) h_psi:vnl : 43.54s CPU 43.86s WALL ( 3934 calls) add_vuspsi : 23.29s CPU 23.45s WALL ( 3934 calls) General routines calbec : 27.85s CPU 28.04s WALL ( 4858 calls) fft : 0.54s CPU 0.54s WALL ( 883 calls) ffts : 0.14s CPU 0.14s WALL ( 228 calls) fftw : 354.44s CPU 358.30s WALL ( 1101960 calls) interpolate : 0.26s CPU 0.29s WALL ( 228 calls) Parallel routines fft_scatter : 205.01s CPU 207.44s WALL ( 1103071 calls) PWSCF : 10m11.88s CPU 10m27.00s WALL This run was terminated on: 14:42:52 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=