Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:16 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 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 37 30 8 1018 739 114 Max 38 31 9 1021 754 119 Sum 1341 1095 319 36699 26921 4201 bravais-lattice index = 14 lattice parameter (alat) = 9.9149 a.u. unit-cell volume = 961.6584 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 172.0000 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)= 9.914853 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.097238 celldm(5)= 0.097238 celldm(6)= 0.097238 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.097238 0.995261 0.000000 ) a(3) = ( 0.097238 0.088201 0.991345 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.097701 -0.089394 ) b(2) = ( 0.000000 1.004761 -0.089394 ) b(3) = ( 0.000000 0.000000 1.008730 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 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 Ge 4.00 72.64000 Ge( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2017461), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4034921), wk = 0.0160000 k( 4) = ( 0.0000000 0.2009523 -0.0178788), wk = 0.0160000 k( 5) = ( 0.0000000 0.2009523 0.1838672), wk = 0.0160000 k( 6) = ( 0.0000000 0.2009523 0.3856133), wk = 0.0160000 k( 7) = ( 0.0000000 0.2009523 -0.4213710), wk = 0.0160000 k( 8) = ( 0.0000000 0.2009523 -0.2196249), wk = 0.0160000 k( 9) = ( 0.0000000 0.4019046 -0.0357577), wk = 0.0160000 k( 10) = ( 0.0000000 0.4019046 0.1659884), wk = 0.0160000 k( 11) = ( 0.0000000 0.4019046 0.3677344), wk = 0.0160000 k( 12) = ( 0.0000000 0.4019046 -0.4392498), wk = 0.0160000 k( 13) = ( 0.0000000 0.4019046 -0.2375037), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0195402 -0.0178788), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0195402 0.1838672), wk = 0.0160000 k( 16) = ( 0.2000000 -0.0195402 0.3856133), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0195402 -0.4213710), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0195402 -0.2196249), wk = 0.0160000 k( 19) = ( 0.2000000 0.1814121 -0.0357577), wk = 0.0160000 k( 20) = ( 0.2000000 0.1814121 0.1659884), wk = 0.0160000 k( 21) = ( 0.2000000 0.1814121 0.3677344), wk = 0.0160000 k( 22) = ( 0.2000000 0.1814121 -0.4392498), wk = 0.0160000 k( 23) = ( 0.2000000 0.1814121 -0.2375037), wk = 0.0160000 k( 24) = ( 0.2000000 0.3823644 -0.0536365), wk = 0.0160000 k( 25) = ( 0.2000000 0.3823644 0.1481095), wk = 0.0160000 k( 26) = ( 0.2000000 0.3823644 0.3498556), wk = 0.0160000 k( 27) = ( 0.2000000 0.3823644 -0.4571286), wk = 0.0160000 k( 28) = ( 0.2000000 0.3823644 -0.2553826), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4214447 0.0178788), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4214447 0.2196249), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4214447 0.4213710), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4214447 -0.3856133), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4214447 -0.1838672), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2204924 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2204924 0.2017461), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2204924 0.4034921), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2204924 -0.4034921), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2204924 -0.2017461), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0390803 -0.0357577), wk = 0.0160000 k( 40) = ( 0.4000000 -0.0390803 0.1659884), wk = 0.0160000 k( 41) = ( 0.4000000 -0.0390803 0.3677344), wk = 0.0160000 k( 42) = ( 0.4000000 -0.0390803 -0.4392498), wk = 0.0160000 k( 43) = ( 0.4000000 -0.0390803 -0.2375037), wk = 0.0160000 k( 44) = ( 0.4000000 0.1618720 -0.0536365), wk = 0.0160000 k( 45) = ( 0.4000000 0.1618720 0.1481095), wk = 0.0160000 k( 46) = ( 0.4000000 0.1618720 0.3498556), wk = 0.0160000 k( 47) = ( 0.4000000 0.1618720 -0.4571286), wk = 0.0160000 k( 48) = ( 0.4000000 0.1618720 -0.2553826), wk = 0.0160000 k( 49) = ( 0.4000000 0.3628242 -0.0715154), wk = 0.0160000 k( 50) = ( 0.4000000 0.3628242 0.1302307), wk = 0.0160000 k( 51) = ( 0.4000000 0.3628242 0.3319767), wk = 0.0160000 k( 52) = ( 0.4000000 0.3628242 -0.4750075), wk = 0.0160000 k( 53) = ( 0.4000000 0.3628242 -0.2732614), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4409849 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4409849 0.2017461), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4409849 0.4034921), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4409849 -0.4034921), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4409849 -0.2017461), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2400326 -0.0178788), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2400326 0.1838672), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2400326 0.3856133), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2400326 -0.4213710), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2400326 -0.2196249), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 36699 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 26921 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 188, 46) NL pseudopotentials 0.33 Mb ( 94, 232) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1020) G-vector shells 0.01 Mb ( 788) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.53 Mb ( 188, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.33 Mb ( 232, 2, 46) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 37.99765, renormalised to 38.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 28.5 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.03E-04, avg # of iterations = 3.6 total cpu time spent up to now is 17.4 secs total energy = -107.77013673 Ry Harris-Foulkes estimate = -107.84136514 Ry estimated scf accuracy < 0.15655988 Ry iteration # 2 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-04, avg # of iterations = 3.5 total cpu time spent up to now is 24.6 secs total energy = -107.78260039 Ry Harris-Foulkes estimate = -107.83662184 Ry estimated scf accuracy < 0.10063323 Ry iteration # 3 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 2.3 total cpu time spent up to now is 30.8 secs total energy = -107.80809067 Ry Harris-Foulkes estimate = -107.81197877 Ry estimated scf accuracy < 0.00915744 Ry iteration # 4 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-05, avg # of iterations = 4.7 total cpu time spent up to now is 38.5 secs total energy = -107.81005323 Ry Harris-Foulkes estimate = -107.81045559 Ry estimated scf accuracy < 0.00077851 Ry iteration # 5 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-06, avg # of iterations = 4.6 total cpu time spent up to now is 46.1 secs total energy = -107.81022577 Ry Harris-Foulkes estimate = -107.81022591 Ry estimated scf accuracy < 0.00000624 Ry iteration # 6 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 4.1 total cpu time spent up to now is 54.7 secs total energy = -107.81023157 Ry Harris-Foulkes estimate = -107.81023153 Ry estimated scf accuracy < 0.00000053 Ry iteration # 7 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 2.0 total cpu time spent up to now is 60.7 secs total energy = -107.81023168 Ry Harris-Foulkes estimate = -107.81023166 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-11, avg # of iterations = 3.2 total cpu time spent up to now is 68.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3389 PWs) bands (ev): -7.4123 -7.4123 -4.5108 -4.5108 -4.5090 -4.5090 -1.6441 -1.6441 -1.1037 -1.1037 -1.0997 -1.0997 -0.5070 -0.5070 2.5657 2.5657 2.5748 2.5748 3.1149 3.1149 3.6030 3.6030 3.6940 3.6940 4.1357 4.1357 4.1535 4.1535 4.8170 4.8170 4.8785 4.8785 5.7804 5.7804 6.5092 6.5092 6.6135 6.6135 6.6643 6.6643 9.1573 9.1573 9.4740 9.4740 9.4812 9.4812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2017 ( 3377 PWs) bands (ev): -7.2760 -7.2760 -4.8258 -4.8258 -4.4586 -4.4586 -2.0362 -2.0362 -1.1703 -1.1703 -0.7722 -0.7722 0.0770 0.0770 2.1349 2.1349 2.2896 2.2896 3.0953 3.0953 3.2098 3.2098 3.4720 3.4720 4.2808 4.2808 4.5534 4.5534 4.7878 4.7878 5.0995 5.0995 5.9226 5.9226 6.1427 6.1427 6.3469 6.3469 7.8508 7.8508 9.4999 9.4999 10.0938 10.0938 10.3175 10.3175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4035 ( 3347 PWs) bands (ev): -6.9686 -6.9686 -5.4143 -5.4143 -4.3687 -4.3687 -2.0928 -2.0928 -1.3127 -1.3127 -0.8631 -0.8631 1.2534 1.2534 2.0206 2.0206 2.0639 2.0639 2.5566 2.5566 2.5691 2.5691 3.3990 3.3990 3.7707 3.7707 4.4441 4.4441 4.6274 4.6274 5.8211 5.8211 6.1084 6.1084 6.4671 6.4671 7.5485 7.5485 8.7317 8.7317 9.8636 9.8636 10.4674 10.4674 10.8905 10.8905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2010-0.0179 ( 3377 PWs) bands (ev): -7.2760 -7.2760 -4.8258 -4.8258 -4.4586 -4.4586 -2.0362 -2.0362 -1.1703 -1.1703 -0.7722 -0.7722 0.0770 0.0770 2.1349 2.1349 2.2896 2.2896 3.0953 3.0953 3.2098 3.2098 3.4720 3.4720 4.2808 4.2808 4.5534 4.5534 4.7878 4.7878 5.0995 5.0995 5.9226 5.9226 6.1427 6.1427 6.3469 6.3469 7.8508 7.8508 9.4999 9.4999 10.0938 10.0938 10.3175 10.3175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2010 0.1839 ( 3373 PWs) bands (ev): -7.1774 -7.1774 -4.7380 -4.7380 -4.6267 -4.6267 -2.2982 -2.2982 -1.0381 -1.0381 -0.8511 -0.8511 -0.0936 -0.0936 1.8312 1.8312 2.5784 2.5784 2.8304 2.8304 3.4892 3.4892 3.6215 3.6215 4.2856 4.2856 4.3159 4.3159 5.1408 5.1408 5.5544 5.5544 5.6904 5.6904 6.1504 6.1504 6.6810 6.6810 8.6377 8.6377 10.0879 10.0879 10.2589 10.2589 10.2902 10.2902 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2010 0.3856 ( 3379 PWs) bands (ev): -6.8915 -6.8915 -5.2349 -5.2349 -4.5664 -4.5664 -2.3801 -2.3801 -1.4245 -1.4245 -0.7518 -0.7518 0.6608 0.6608 1.6615 1.6615 2.2984 2.2984 2.3902 2.3902 3.2726 3.2726 3.6271 3.6271 4.0879 4.0879 4.3498 4.3498 5.4450 5.4450 5.6257 5.6257 6.1818 6.1818 6.4754 6.4754 7.8477 7.8477 9.1478 9.1478 10.3979 10.3979 10.5631 10.5631 10.8897 10.8897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2010-0.4214 ( 3360 PWs) bands (ev): -6.8262 -6.8262 -5.3716 -5.3716 -4.6124 -4.6124 -2.0852 -2.0852 -1.8407 -1.8407 -0.3655 -0.3655 1.0385 1.0385 1.6786 1.6786 2.1458 2.1458 2.4552 2.4552 2.9500 2.9500 3.3392 3.3392 3.7370 3.7370 4.5334 4.5334 5.2068 5.2068 5.7206 5.7206 6.2376 6.2376 6.8441 6.8441 7.7323 7.7323 8.7033 8.7033 10.3492 10.3492 10.7473 10.7473 10.9930 10.9930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2010-0.2196 ( 3359 PWs) bands (ev): -7.1135 -7.1135 -4.9766 -4.9766 -4.6239 -4.6239 -2.2653 -2.2653 -1.3439 -1.3439 -0.0394 -0.0394 0.3217 0.3217 1.7624 1.7624 2.3517 2.3517 2.4443 2.4443 3.1883 3.1883 3.4524 3.4524 4.0628 4.0628 4.5853 4.5853 4.8631 4.8631 5.4352 5.4352 5.8685 5.8685 6.3172 6.3172 7.2074 7.2074 7.3398 7.3398 10.3533 10.3533 10.5045 10.5045 11.0602 11.0602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4019-0.0358 ( 3347 PWs) bands (ev): -6.9686 -6.9686 -5.4143 -5.4143 -4.3687 -4.3687 -2.0928 -2.0928 -1.3127 -1.3127 -0.8631 -0.8631 1.2534 1.2534 2.0206 2.0206 2.0639 2.0639 2.5566 2.5566 2.5691 2.5691 3.3990 3.3990 3.7707 3.7707 4.4440 4.4440 4.6274 4.6274 5.8211 5.8211 6.1084 6.1084 6.4671 6.4671 7.5486 7.5486 8.7317 8.7317 9.8636 9.8636 10.4674 10.4674 10.8905 10.8906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4019 0.1660 ( 3379 PWs) bands (ev): -6.8915 -6.8915 -5.2349 -5.2349 -4.5664 -4.5664 -2.3801 -2.3801 -1.4245 -1.4245 -0.7518 -0.7518 0.6608 0.6608 1.6615 1.6615 2.2984 2.2984 2.3902 2.3902 3.2726 3.2726 3.6271 3.6271 4.0879 4.0879 4.3498 4.3498 5.4450 5.4450 5.6257 5.6257 6.1818 6.1818 6.4754 6.4754 7.8477 7.8477 9.1478 9.1478 10.3979 10.3979 10.5630 10.5631 10.8897 10.8897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4019 0.3677 ( 3370 PWs) bands (ev): -6.6613 -6.6613 -5.0436 -5.0436 -4.9361 -4.9361 -2.9473 -2.9473 -1.0657 -1.0657 -0.7561 -0.7561 0.3009 0.3009 1.2638 1.2638 2.0286 2.0286 2.5594 2.5594 3.2457 3.2457 3.8332 3.8332 4.4804 4.4804 4.8541 4.8541 5.5907 5.5907 6.6008 6.6008 6.7028 6.7028 6.8711 6.8711 7.8982 7.8982 9.4610 9.4610 10.1585 10.1585 10.3109 10.3109 10.4951 10.4951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4019-0.4392 ( 3358 PWs) bands (ev): -6.6032 -6.6032 -5.1930 -5.1930 -4.9572 -4.9572 -2.6986 -2.6986 -1.5854 -1.5854 -0.3477 -0.3477 0.6147 0.6147 1.2403 1.2403 1.8862 1.8862 2.5647 2.5647 3.2438 3.2438 3.6068 3.6068 4.4757 4.4757 4.6642 4.6642 5.6787 5.6787 6.0858 6.0858 6.7746 6.7746 7.0241 7.0241 8.6233 8.6233 9.2850 9.2850 10.0652 10.0652 10.2254 10.2254 10.2887 10.2887 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4019-0.2375 ( 3360 PWs) bands (ev): -6.8262 -6.8262 -5.3716 -5.3716 -4.6124 -4.6124 -2.0852 -2.0852 -1.8407 -1.8407 -0.3655 -0.3655 1.0385 1.0385 1.6786 1.6786 2.1458 2.1458 2.4552 2.4552 2.9500 2.9500 3.3392 3.3392 3.7370 3.7370 4.5334 4.5334 5.2068 5.2068 5.7206 5.7206 6.2376 6.2376 6.8441 6.8441 7.7323 7.7323 8.7033 8.7033 10.3492 10.3492 10.7473 10.7473 10.9930 10.9930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0195-0.0179 ( 3377 PWs) bands (ev): -7.2760 -7.2760 -4.8258 -4.8258 -4.4587 -4.4587 -2.0362 -2.0362 -1.1703 -1.1703 -0.7722 -0.7722 0.0770 0.0770 2.1349 2.1349 2.2896 2.2896 3.0953 3.0953 3.2098 3.2098 3.4720 3.4720 4.2808 4.2808 4.5534 4.5534 4.7878 4.7878 5.0995 5.0995 5.9226 5.9226 6.1428 6.1428 6.3469 6.3469 7.8508 7.8508 9.4999 9.4999 10.0938 10.0938 10.3175 10.3175 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0195 0.1839 ( 3373 PWs) bands (ev): -7.1774 -7.1774 -4.7379 -4.7379 -4.6268 -4.6268 -2.2982 -2.2982 -1.0381 -1.0381 -0.8511 -0.8511 -0.0936 -0.0936 1.8312 1.8312 2.5784 2.5784 2.8304 2.8304 3.4892 3.4892 3.6215 3.6215 4.2857 4.2857 4.3159 4.3159 5.1407 5.1407 5.5545 5.5545 5.6904 5.6904 6.1504 6.1504 6.6810 6.6810 8.6377 8.6377 10.0879 10.0879 10.2589 10.2589 10.2902 10.2902 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0195 0.3856 ( 3379 PWs) bands (ev): -6.8915 -6.8915 -5.2349 -5.2349 -4.5664 -4.5664 -2.3800 -2.3800 -1.4245 -1.4245 -0.7518 -0.7518 0.6609 0.6609 1.6615 1.6615 2.2984 2.2984 2.3902 2.3902 3.2726 3.2726 3.6271 3.6271 4.0879 4.0879 4.3497 4.3497 5.4451 5.4451 5.6257 5.6257 6.1818 6.1818 6.4753 6.4753 7.8477 7.8477 9.1478 9.1478 10.3979 10.3979 10.5631 10.5631 10.8897 10.8897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0195-0.4214 ( 3360 PWs) bands (ev): -6.8262 -6.8262 -5.3716 -5.3716 -4.6124 -4.6124 -2.0852 -2.0852 -1.8406 -1.8406 -0.3655 -0.3655 1.0385 1.0385 1.6786 1.6786 2.1458 2.1458 2.4552 2.4552 2.9500 2.9500 3.3392 3.3392 3.7370 3.7370 4.5334 4.5334 5.2068 5.2068 5.7206 5.7206 6.2376 6.2376 6.8441 6.8441 7.7323 7.7323 8.7033 8.7033 10.3492 10.3492 10.7473 10.7473 10.9930 10.9930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0195-0.2196 ( 3359 PWs) bands (ev): -7.1135 -7.1135 -4.9765 -4.9765 -4.6240 -4.6240 -2.2652 -2.2652 -1.3439 -1.3439 -0.0395 -0.0395 0.3217 0.3217 1.7624 1.7624 2.3517 2.3517 2.4443 2.4443 3.1883 3.1883 3.4524 3.4524 4.0627 4.0627 4.5853 4.5853 4.8631 4.8631 5.4352 5.4352 5.8685 5.8685 6.3172 6.3172 7.2074 7.2074 7.3398 7.3398 10.3533 10.3533 10.5044 10.5044 11.0603 11.0603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1814-0.0358 ( 3373 PWs) bands (ev): -7.1774 -7.1774 -4.7379 -4.7379 -4.6268 -4.6268 -2.2982 -2.2982 -1.0381 -1.0381 -0.8511 -0.8511 -0.0936 -0.0936 1.8312 1.8312 2.5784 2.5784 2.8304 2.8304 3.4892 3.4892 3.6215 3.6215 4.2857 4.2857 4.3159 4.3159 5.1407 5.1407 5.5545 5.5545 5.6904 5.6904 6.1504 6.1504 6.6810 6.6810 8.6377 8.6377 10.0879 10.0879 10.2589 10.2589 10.2902 10.2902 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1814 0.1660 ( 3372 PWs) bands (ev): -7.1191 -7.1191 -4.6339 -4.6339 -4.6330 -4.6330 -2.0023 -2.0023 -1.4349 -1.4349 -1.4313 -1.4313 -0.5271 -0.5271 1.9441 1.9441 2.8819 2.8819 2.8917 2.8917 3.3593 3.3593 3.6886 3.6886 4.6662 4.6662 4.6685 4.6685 5.6466 5.6466 5.6928 5.6928 5.8489 5.8489 6.6879 6.6879 6.7587 6.7587 8.9182 8.9182 10.0218 10.0218 10.1093 10.1094 10.1170 10.1170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1814 0.3677 ( 3374 PWs) bands (ev): -6.8609 -6.8609 -5.0931 -5.0931 -4.5149 -4.5149 -2.0612 -2.0612 -1.7190 -1.7190 -1.5827 -1.5827 -0.0588 -0.0588 1.2805 1.2805 2.8210 2.8210 3.1029 3.1029 3.2029 3.2029 3.9225 3.9225 4.6617 4.6617 4.9381 4.9381 5.6000 5.6000 6.1137 6.1137 6.3487 6.3487 6.7035 6.7035 7.8027 7.8027 9.3248 9.3248 10.0473 10.0473 10.2105 10.2105 10.5814 10.5814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1814-0.4392 ( 3367 PWs) bands (ev): -6.7351 -6.7351 -5.3549 -5.3549 -4.5643 -4.5643 -2.4471 -2.4471 -1.5224 -1.5224 -1.0171 -1.0171 0.4555 0.4555 1.4724 1.4724 2.4298 2.4298 2.7161 2.7161 3.3292 3.3292 3.4466 3.4466 4.0691 4.0691 4.9922 4.9922 5.9201 5.9201 5.9372 5.9372 6.5770 6.5770 6.6379 6.6379 7.8202 7.8202 8.4859 8.4859 9.9557 9.9557 10.4869 10.4869 11.1134 11.1134 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 0.8317 0.8317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1814-0.2375 ( 3365 PWs) bands (ev): -6.9895 -6.9895 -4.9962 -4.9962 -4.7007 -4.7007 -2.6092 -2.6092 -1.0739 -1.0739 -0.2720 -0.2720 0.1723 0.1723 1.9346 1.9346 2.1118 2.1118 2.5261 2.5261 2.9162 2.9162 3.6917 3.6917 4.3388 4.3388 4.9038 4.9038 5.1455 5.1455 5.3268 5.3268 6.2082 6.2082 6.2917 6.2917 6.9120 6.9120 7.8981 7.8981 10.4040 10.4040 10.8682 10.8682 11.5550 11.5550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3824-0.0536 ( 3379 PWs) bands (ev): -6.8915 -6.8915 -5.2349 -5.2349 -4.5664 -4.5664 -2.3800 -2.3800 -1.4245 -1.4245 -0.7518 -0.7518 0.6608 0.6608 1.6615 1.6615 2.2984 2.2984 2.3902 2.3902 3.2726 3.2726 3.6271 3.6271 4.0879 4.0879 4.3498 4.3498 5.4451 5.4451 5.6257 5.6257 6.1818 6.1818 6.4753 6.4753 7.8477 7.8477 9.1478 9.1478 10.3979 10.3979 10.5631 10.5631 10.8897 10.8897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3824 0.1481 ( 3374 PWs) bands (ev): -6.8609 -6.8609 -5.0931 -5.0931 -4.5149 -4.5149 -2.0612 -2.0612 -1.7190 -1.7190 -1.5827 -1.5827 -0.0588 -0.0588 1.2805 1.2805 2.8210 2.8210 3.1029 3.1029 3.2029 3.2029 3.9225 3.9225 4.6617 4.6617 4.9381 4.9381 5.6000 5.6000 6.1138 6.1138 6.3487 6.3487 6.7035 6.7035 7.8027 7.8027 9.3248 9.3248 10.0473 10.0473 10.2105 10.2105 10.5814 10.5814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3824 0.3499 ( 3359 PWs) bands (ev): -6.6609 -6.6609 -4.9367 -4.9367 -4.7710 -4.7710 -2.5830 -2.5830 -1.5462 -1.5462 -1.4907 -1.4907 -0.5206 -0.5206 0.4954 0.4954 2.9241 2.9241 3.3051 3.3051 4.3331 4.3331 4.4213 4.4213 4.8336 4.8336 4.8543 4.8543 5.6412 5.6412 6.8890 6.8890 6.9564 6.9564 7.2755 7.2755 7.8456 7.8456 9.6478 9.6478 9.8134 9.8134 10.0165 10.0165 10.3236 10.3236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3824-0.4571 ( 3356 PWs) bands (ev): -6.5419 -6.5419 -5.1472 -5.1472 -4.8586 -4.8586 -2.6287 -2.6287 -1.8450 -1.8450 -0.8345 -0.8345 -0.1616 -0.1616 0.5676 0.5676 2.6025 2.6025 3.2634 3.2634 3.9111 3.9111 4.2295 4.2295 4.5853 4.5853 5.1141 5.1141 5.8180 5.8180 6.2650 6.2650 6.7519 6.7519 7.3512 7.3512 8.6070 8.6070 9.2361 9.2361 9.6688 9.6688 10.0079 10.0079 10.1501 10.1501 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3824-0.2554 ( 3356 PWs) bands (ev): -6.7220 -6.7220 -5.1895 -5.1895 -4.8307 -4.8307 -2.5346 -2.5346 -1.6240 -1.6240 -0.3916 -0.3916 0.3303 0.3303 1.6588 1.6588 2.0191 2.0191 2.4854 2.4854 3.3895 3.3895 3.9074 3.9074 4.3272 4.3272 4.9087 4.9087 5.1495 5.1495 5.8797 5.8797 5.9763 5.9763 6.8058 6.8058 7.9856 7.9856 8.8745 8.8745 10.2523 10.2523 10.7713 10.7713 10.9863 10.9863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4214 0.0179 ( 3360 PWs) bands (ev): -6.8262 -6.8262 -5.3716 -5.3716 -4.6124 -4.6124 -2.0852 -2.0852 -1.8406 -1.8406 -0.3655 -0.3655 1.0385 1.0385 1.6786 1.6786 2.1458 2.1458 2.4552 2.4552 2.9500 2.9500 3.3392 3.3392 3.7370 3.7370 4.5334 4.5334 5.2068 5.2068 5.7206 5.7206 6.2376 6.2376 6.8441 6.8441 7.7323 7.7323 8.7033 8.7033 10.3492 10.3492 10.7473 10.7473 10.9930 10.9930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4214 0.2196 ( 3367 PWs) bands (ev): -6.7351 -6.7351 -5.3549 -5.3549 -4.5643 -4.5643 -2.4471 -2.4471 -1.5224 -1.5224 -1.0172 -1.0172 0.4554 0.4554 1.4724 1.4724 2.4298 2.4298 2.7161 2.7161 3.3292 3.3292 3.4466 3.4466 4.0691 4.0691 4.9922 4.9922 5.9201 5.9201 5.9372 5.9372 6.5770 6.5770 6.6379 6.6379 7.8202 7.8202 8.4859 8.4859 9.9557 9.9557 10.4869 10.4869 11.1134 11.1135 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 0.8318 0.8318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4214 0.4214 ( 3356 PWs) bands (ev): -6.5419 -6.5419 -5.1472 -5.1472 -4.8586 -4.8586 -2.6287 -2.6287 -1.8450 -1.8450 -0.8345 -0.8345 -0.1616 -0.1616 0.5676 0.5676 2.6025 2.6025 3.2634 3.2634 3.9111 3.9111 4.2295 4.2295 4.5853 4.5853 5.1141 5.1141 5.8180 5.8180 6.2650 6.2650 6.7519 6.7519 7.3512 7.3512 8.6070 8.6070 9.2361 9.2361 9.6688 9.6688 10.0079 10.0079 10.1501 10.1501 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4214-0.3856 ( 3347 PWs) bands (ev): -6.5273 -6.5273 -5.0474 -5.0474 -4.9702 -4.9702 -2.9445 -2.9445 -1.3756 -1.3756 -0.7962 -0.7962 -0.3301 -0.3301 0.7358 0.7358 2.7158 2.7158 2.7899 2.7899 3.8534 3.8534 4.3249 4.3249 4.5634 4.5634 5.2302 5.2302 5.9489 5.9489 6.5650 6.5650 6.7664 6.7664 6.7858 6.7858 8.1501 8.1501 9.3610 9.3610 9.6014 9.6014 9.9461 9.9461 10.2210 10.2210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4214-0.1839 ( 3356 PWs) bands (ev): -6.7220 -6.7220 -5.1894 -5.1894 -4.8308 -4.8308 -2.5346 -2.5346 -1.6240 -1.6240 -0.3916 -0.3916 0.3303 0.3303 1.6588 1.6588 2.0191 2.0191 2.4854 2.4854 3.3895 3.3895 3.9074 3.9074 4.3272 4.3272 4.9086 4.9086 5.1495 5.1495 5.8797 5.8797 5.9763 5.9763 6.8058 6.8058 7.9855 7.9855 8.8745 8.8745 10.2523 10.2523 10.7713 10.7713 10.9863 10.9864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2205-0.0000 ( 3359 PWs) bands (ev): -7.1135 -7.1135 -4.9765 -4.9765 -4.6240 -4.6240 -2.2652 -2.2652 -1.3439 -1.3439 -0.0395 -0.0395 0.3217 0.3217 1.7624 1.7624 2.3517 2.3517 2.4443 2.4443 3.1883 3.1883 3.4524 3.4524 4.0627 4.0627 4.5853 4.5853 4.8632 4.8632 5.4352 5.4352 5.8685 5.8685 6.3172 6.3172 7.2074 7.2074 7.3398 7.3398 10.3533 10.3533 10.5044 10.5044 11.0603 11.0603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2205 0.2017 ( 3365 PWs) bands (ev): -6.9895 -6.9895 -4.9962 -4.9962 -4.7007 -4.7007 -2.6092 -2.6092 -1.0739 -1.0739 -0.2720 -0.2720 0.1723 0.1723 1.9346 1.9346 2.1118 2.1118 2.5261 2.5261 2.9162 2.9162 3.6917 3.6917 4.3388 4.3388 4.9038 4.9038 5.1455 5.1455 5.3268 5.3268 6.2082 6.2082 6.2917 6.2917 6.9120 6.9120 7.8981 7.8981 10.4039 10.4040 10.8682 10.8682 11.5550 11.5550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2205 0.4035 ( 3356 PWs) bands (ev): -6.7220 -6.7220 -5.1895 -5.1895 -4.8307 -4.8307 -2.5346 -2.5346 -1.6240 -1.6240 -0.3916 -0.3916 0.3303 0.3303 1.6588 1.6588 2.0191 2.0191 2.4854 2.4854 3.3895 3.3895 3.9074 3.9074 4.3272 4.3272 4.9087 4.9087 5.1495 5.1495 5.8797 5.8797 5.9763 5.9763 6.8058 6.8058 7.9856 7.9856 8.8745 8.8745 10.2523 10.2523 10.7713 10.7713 10.9863 10.9863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2205-0.4035 ( 3356 PWs) bands (ev): -6.7220 -6.7220 -5.1895 -5.1895 -4.8308 -4.8308 -2.5346 -2.5346 -1.6240 -1.6240 -0.3916 -0.3916 0.3303 0.3303 1.6588 1.6588 2.0191 2.0191 2.4854 2.4854 3.3895 3.3895 3.9074 3.9074 4.3272 4.3272 4.9087 4.9087 5.1495 5.1495 5.8797 5.8797 5.9763 5.9763 6.8058 6.8058 7.9855 7.9855 8.8745 8.8745 10.2523 10.2523 10.7713 10.7713 10.9863 10.9864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2205-0.2017 ( 3365 PWs) bands (ev): -6.9895 -6.9895 -4.9961 -4.9961 -4.7008 -4.7008 -2.6092 -2.6092 -1.0739 -1.0739 -0.2720 -0.2720 0.1723 0.1723 1.9346 1.9346 2.1118 2.1118 2.5261 2.5261 2.9162 2.9162 3.6917 3.6917 4.3388 4.3388 4.9038 4.9038 5.1455 5.1455 5.3268 5.3268 6.2081 6.2081 6.2917 6.2917 6.9120 6.9120 7.8981 7.8981 10.4039 10.4039 10.8682 10.8682 11.5550 11.5550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0391-0.0358 ( 3347 PWs) bands (ev): -6.9686 -6.9686 -5.4143 -5.4143 -4.3688 -4.3688 -2.0928 -2.0928 -1.3127 -1.3127 -0.8631 -0.8631 1.2534 1.2534 2.0206 2.0206 2.0638 2.0638 2.5566 2.5566 2.5691 2.5691 3.3990 3.3990 3.7707 3.7707 4.4440 4.4440 4.6273 4.6273 5.8211 5.8211 6.1084 6.1084 6.4670 6.4670 7.5486 7.5486 8.7317 8.7317 9.8636 9.8636 10.4675 10.4675 10.8906 10.8906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0391 0.1660 ( 3379 PWs) bands (ev): -6.8915 -6.8915 -5.2348 -5.2348 -4.5665 -4.5665 -2.3800 -2.3800 -1.4244 -1.4244 -0.7518 -0.7518 0.6608 0.6608 1.6615 1.6615 2.2984 2.2984 2.3902 2.3902 3.2726 3.2726 3.6271 3.6271 4.0879 4.0879 4.3498 4.3498 5.4450 5.4450 5.6257 5.6257 6.1818 6.1818 6.4753 6.4753 7.8477 7.8477 9.1478 9.1478 10.3979 10.3979 10.5631 10.5631 10.8897 10.8898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0391 0.3677 ( 3370 PWs) bands (ev): -6.6613 -6.6613 -5.0435 -5.0435 -4.9361 -4.9361 -2.9473 -2.9473 -1.0657 -1.0657 -0.7561 -0.7561 0.3009 0.3009 1.2638 1.2638 2.0286 2.0286 2.5594 2.5594 3.2457 3.2457 3.8332 3.8332 4.4804 4.4804 4.8541 4.8541 5.5907 5.5907 6.6007 6.6007 6.7029 6.7029 6.8711 6.8711 7.8982 7.8982 9.4610 9.4610 10.1585 10.1585 10.3109 10.3109 10.4951 10.4951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0391-0.4392 ( 3358 PWs) bands (ev): -6.6032 -6.6032 -5.1929 -5.1929 -4.9573 -4.9573 -2.6985 -2.6985 -1.5854 -1.5854 -0.3477 -0.3477 0.6147 0.6147 1.2403 1.2403 1.8862 1.8862 2.5648 2.5648 3.2437 3.2437 3.6068 3.6068 4.4757 4.4757 4.6642 4.6642 5.6787 5.6787 6.0859 6.0859 6.7745 6.7745 7.0241 7.0241 8.6233 8.6233 9.2850 9.2850 10.0652 10.0652 10.2255 10.2255 10.2887 10.2888 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0391-0.2375 ( 3360 PWs) bands (ev): -6.8262 -6.8262 -5.3715 -5.3715 -4.6125 -4.6125 -2.0851 -2.0851 -1.8406 -1.8406 -0.3655 -0.3655 1.0384 1.0384 1.6786 1.6786 2.1458 2.1458 2.4552 2.4552 2.9501 2.9501 3.3392 3.3392 3.7370 3.7370 4.5333 4.5333 5.2068 5.2068 5.7206 5.7206 6.2376 6.2376 6.8441 6.8441 7.7323 7.7323 8.7033 8.7033 10.3492 10.3492 10.7473 10.7474 10.9930 10.9930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1619-0.0536 ( 3379 PWs) bands (ev): -6.8915 -6.8915 -5.2348 -5.2348 -4.5665 -4.5665 -2.3800 -2.3800 -1.4245 -1.4245 -0.7518 -0.7518 0.6608 0.6608 1.6615 1.6615 2.2984 2.2984 2.3902 2.3902 3.2726 3.2726 3.6271 3.6271 4.0879 4.0879 4.3498 4.3498 5.4450 5.4450 5.6257 5.6257 6.1818 6.1818 6.4753 6.4753 7.8477 7.8477 9.1478 9.1478 10.3979 10.3979 10.5631 10.5631 10.8897 10.8897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1619 0.1481 ( 3374 PWs) bands (ev): -6.8609 -6.8609 -5.0931 -5.0931 -4.5150 -4.5150 -2.0611 -2.0611 -1.7190 -1.7190 -1.5827 -1.5827 -0.0588 -0.0588 1.2805 1.2805 2.8210 2.8210 3.1029 3.1029 3.2030 3.2030 3.9226 3.9226 4.6617 4.6617 4.9381 4.9381 5.6000 5.6000 6.1137 6.1137 6.3487 6.3487 6.7034 6.7034 7.8028 7.8028 9.3248 9.3248 10.0473 10.0473 10.2105 10.2105 10.5814 10.5814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1619 0.3499 ( 3359 PWs) bands (ev): -6.6609 -6.6609 -4.9367 -4.9367 -4.7711 -4.7711 -2.5830 -2.5830 -1.5462 -1.5462 -1.4907 -1.4907 -0.5206 -0.5206 0.4954 0.4954 2.9241 2.9241 3.3051 3.3051 4.3331 4.3331 4.4213 4.4213 4.8336 4.8336 4.8544 4.8544 5.6412 5.6412 6.8891 6.8891 6.9563 6.9563 7.2756 7.2756 7.8456 7.8456 9.6478 9.6478 9.8134 9.8134 10.0164 10.0165 10.3236 10.3237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1619-0.4571 ( 3356 PWs) bands (ev): -6.5419 -6.5419 -5.1472 -5.1472 -4.8586 -4.8586 -2.6287 -2.6287 -1.8450 -1.8450 -0.8345 -0.8345 -0.1616 -0.1616 0.5676 0.5676 2.6025 2.6025 3.2634 3.2634 3.9111 3.9111 4.2295 4.2295 4.5853 4.5853 5.1141 5.1141 5.8180 5.8180 6.2650 6.2650 6.7519 6.7519 7.3512 7.3512 8.6070 8.6070 9.2361 9.2361 9.6688 9.6688 10.0079 10.0079 10.1501 10.1501 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1619-0.2554 ( 3356 PWs) bands (ev): -6.7220 -6.7220 -5.1894 -5.1894 -4.8308 -4.8308 -2.5346 -2.5346 -1.6240 -1.6240 -0.3916 -0.3916 0.3303 0.3303 1.6588 1.6588 2.0191 2.0191 2.4854 2.4854 3.3895 3.3895 3.9074 3.9074 4.3272 4.3272 4.9087 4.9087 5.1495 5.1495 5.8797 5.8797 5.9763 5.9763 6.8058 6.8058 7.9856 7.9856 8.8745 8.8745 10.2523 10.2523 10.7713 10.7713 10.9863 10.9864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3628-0.0715 ( 3370 PWs) bands (ev): -6.6613 -6.6613 -5.0435 -5.0435 -4.9362 -4.9362 -2.9473 -2.9473 -1.0657 -1.0657 -0.7561 -0.7561 0.3009 0.3009 1.2638 1.2638 2.0286 2.0286 2.5594 2.5594 3.2457 3.2457 3.8332 3.8332 4.4804 4.4804 4.8541 4.8541 5.5907 5.5907 6.6008 6.6008 6.7029 6.7029 6.8711 6.8711 7.8982 7.8982 9.4610 9.4610 10.1585 10.1585 10.3109 10.3109 10.4951 10.4951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3628 0.1302 ( 3359 PWs) bands (ev): -6.6609 -6.6609 -4.9367 -4.9367 -4.7711 -4.7711 -2.5830 -2.5830 -1.5462 -1.5462 -1.4907 -1.4907 -0.5206 -0.5206 0.4954 0.4954 2.9241 2.9241 3.3051 3.3051 4.3331 4.3331 4.4213 4.4213 4.8336 4.8336 4.8544 4.8544 5.6412 5.6412 6.8891 6.8891 6.9564 6.9564 7.2755 7.2755 7.8456 7.8456 9.6478 9.6478 9.8134 9.8134 10.0164 10.0165 10.3236 10.3237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3628 0.3320 ( 3363 PWs) bands (ev): -6.5314 -6.5314 -4.7689 -4.7689 -4.7688 -4.7688 -2.0642 -2.0642 -2.0596 -2.0596 -1.9025 -1.9025 -1.3867 -1.3867 -0.3276 -0.3276 3.8348 3.8348 4.2681 4.2681 4.2762 4.2762 5.2842 5.2842 5.3652 5.3652 5.3790 5.3790 6.7975 6.7975 6.8696 6.8696 7.6513 7.6513 7.6647 7.6647 7.7556 7.7556 9.1473 9.1473 9.5824 9.5824 9.5989 9.5989 10.1558 10.1559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3628-0.4750 ( 3364 PWs) bands (ev): -6.4339 -6.4339 -4.9795 -4.9795 -4.7950 -4.7950 -2.5656 -2.5656 -1.9735 -1.9735 -1.3914 -1.3914 -0.9621 -0.9621 -0.4004 -0.4004 3.5233 3.5233 4.2041 4.2041 4.4207 4.4207 4.6503 4.6503 5.4786 5.4786 5.8288 5.8288 6.0773 6.0773 6.6478 6.6478 7.5154 7.5154 7.7169 7.7169 8.7390 8.7390 9.0357 9.0357 9.5356 9.5356 9.7253 9.7254 9.7406 9.7406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3628-0.2733 ( 3347 PWs) bands (ev): -6.5273 -6.5273 -5.0475 -5.0475 -4.9702 -4.9702 -2.9445 -2.9445 -1.3756 -1.3756 -0.7962 -0.7962 -0.3301 -0.3301 0.7358 0.7358 2.7157 2.7157 2.7900 2.7900 3.8533 3.8533 4.3249 4.3249 4.5634 4.5634 5.2303 5.2303 5.9489 5.9489 6.5651 6.5651 6.7664 6.7664 6.7858 6.7858 8.1502 8.1502 9.3610 9.3610 9.6013 9.6013 9.9461 9.9461 10.2210 10.2210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4410-0.0000 ( 3358 PWs) bands (ev): -6.6032 -6.6032 -5.1929 -5.1929 -4.9573 -4.9573 -2.6985 -2.6985 -1.5854 -1.5854 -0.3477 -0.3477 0.6147 0.6147 1.2403 1.2403 1.8862 1.8862 2.5647 2.5647 3.2437 3.2437 3.6068 3.6068 4.4757 4.4757 4.6642 4.6642 5.6787 5.6787 6.0859 6.0859 6.7745 6.7745 7.0241 7.0241 8.6233 8.6233 9.2850 9.2850 10.0652 10.0652 10.2255 10.2255 10.2887 10.2888 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4410 0.2017 ( 3356 PWs) bands (ev): -6.5419 -6.5419 -5.1471 -5.1471 -4.8586 -4.8586 -2.6287 -2.6287 -1.8450 -1.8450 -0.8345 -0.8345 -0.1616 -0.1616 0.5676 0.5676 2.6025 2.6025 3.2634 3.2634 3.9111 3.9111 4.2295 4.2295 4.5853 4.5853 5.1141 5.1141 5.8180 5.8180 6.2650 6.2650 6.7519 6.7519 7.3512 7.3512 8.6070 8.6070 9.2361 9.2361 9.6688 9.6688 10.0079 10.0079 10.1501 10.1501 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4410 0.4035 ( 3364 PWs) bands (ev): -6.4339 -6.4339 -4.9795 -4.9795 -4.7951 -4.7951 -2.5656 -2.5656 -1.9735 -1.9735 -1.3914 -1.3914 -0.9621 -0.9621 -0.4004 -0.4004 3.5233 3.5233 4.2041 4.2041 4.4207 4.4207 4.6503 4.6503 5.4786 5.4786 5.8288 5.8288 6.0773 6.0773 6.6478 6.6478 7.5154 7.5154 7.7169 7.7169 8.7390 8.7390 9.0357 9.0357 9.5356 9.5356 9.7253 9.7254 9.7406 9.7406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4410-0.4035 ( 3364 PWs) bands (ev): -6.4339 -6.4339 -4.9795 -4.9795 -4.7951 -4.7951 -2.5656 -2.5656 -1.9735 -1.9735 -1.3914 -1.3914 -0.9621 -0.9621 -0.4004 -0.4004 3.5233 3.5233 4.2041 4.2041 4.4207 4.4207 4.6503 4.6503 5.4785 5.4785 5.8288 5.8288 6.0773 6.0773 6.6478 6.6478 7.5153 7.5153 7.7169 7.7169 8.7390 8.7390 9.0357 9.0357 9.5356 9.5356 9.7253 9.7254 9.7406 9.7406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4410-0.2017 ( 3356 PWs) bands (ev): -6.5419 -6.5419 -5.1471 -5.1471 -4.8587 -4.8587 -2.6287 -2.6287 -1.8450 -1.8450 -0.8345 -0.8345 -0.1616 -0.1616 0.5676 0.5676 2.6025 2.6025 3.2634 3.2634 3.9111 3.9111 4.2295 4.2295 4.5853 4.5853 5.1141 5.1141 5.8180 5.8180 6.2650 6.2650 6.7519 6.7519 7.3512 7.3512 8.6070 8.6070 9.2361 9.2361 9.6688 9.6688 10.0079 10.0079 10.1501 10.1501 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2400-0.0179 ( 3360 PWs) bands (ev): -6.8262 -6.8262 -5.3715 -5.3715 -4.6125 -4.6125 -2.0851 -2.0851 -1.8406 -1.8406 -0.3655 -0.3655 1.0384 1.0384 1.6786 1.6786 2.1458 2.1458 2.4552 2.4552 2.9501 2.9501 3.3392 3.3392 3.7370 3.7370 4.5333 4.5333 5.2068 5.2068 5.7206 5.7206 6.2376 6.2376 6.8441 6.8441 7.7323 7.7323 8.7033 8.7033 10.3492 10.3492 10.7473 10.7473 10.9930 10.9930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2400 0.1839 ( 3356 PWs) bands (ev): -6.7220 -6.7220 -5.1894 -5.1894 -4.8308 -4.8308 -2.5346 -2.5346 -1.6239 -1.6239 -0.3916 -0.3916 0.3303 0.3303 1.6588 1.6588 2.0191 2.0191 2.4854 2.4854 3.3895 3.3895 3.9074 3.9074 4.3272 4.3272 4.9086 4.9086 5.1495 5.1495 5.8797 5.8797 5.9763 5.9763 6.8058 6.8058 7.9856 7.9856 8.8745 8.8745 10.2523 10.2523 10.7713 10.7713 10.9863 10.9864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2400 0.3856 ( 3347 PWs) bands (ev): -6.5273 -6.5273 -5.0475 -5.0475 -4.9702 -4.9702 -2.9445 -2.9445 -1.3756 -1.3756 -0.7962 -0.7962 -0.3301 -0.3301 0.7358 0.7358 2.7158 2.7158 2.7900 2.7900 3.8533 3.8533 4.3249 4.3249 4.5634 4.5634 5.2303 5.2303 5.9489 5.9489 6.5651 6.5651 6.7664 6.7664 6.7857 6.7857 8.1502 8.1502 9.3610 9.3610 9.6013 9.6013 9.9461 9.9461 10.2210 10.2211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2400-0.4214 ( 3356 PWs) bands (ev): -6.5419 -6.5419 -5.1471 -5.1471 -4.8587 -4.8587 -2.6287 -2.6287 -1.8450 -1.8450 -0.8345 -0.8345 -0.1616 -0.1616 0.5676 0.5676 2.6025 2.6025 3.2634 3.2634 3.9111 3.9111 4.2295 4.2295 4.5853 4.5853 5.1141 5.1141 5.8180 5.8180 6.2650 6.2650 6.7519 6.7519 7.3512 7.3512 8.6070 8.6070 9.2361 9.2361 9.6688 9.6688 10.0079 10.0079 10.1501 10.1501 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2400-0.2196 ( 3367 PWs) bands (ev): -6.7351 -6.7351 -5.3549 -5.3549 -4.5644 -4.5644 -2.4471 -2.4471 -1.5224 -1.5224 -1.0171 -1.0171 0.4554 0.4554 1.4724 1.4724 2.4298 2.4298 2.7161 2.7161 3.3292 3.3292 3.4467 3.4467 4.0691 4.0691 4.9921 4.9921 5.9201 5.9201 5.9372 5.9372 6.5770 6.5770 6.6379 6.6379 7.8203 7.8203 8.4859 8.4859 9.9557 9.9557 10.4869 10.4869 11.1134 11.1134 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 0.8316 0.8316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.5077 ev ! total energy = -107.81023169 Ry Harris-Foulkes estimate = -107.81023169 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 22.94784042 Ry hartree contribution = 8.22103568 Ry xc contribution = -39.67259770 Ry ewald contribution = -99.30646524 Ry smearing contrib. (-TS) = -0.00004484 Ry convergence has been achieved in 8 iterations Writing output data file GeP3.save init_run : 2.38s CPU 2.49s WALL ( 1 calls) electrons : 63.13s CPU 64.30s WALL ( 1 calls) Called by init_run: wfcinit : 2.10s CPU 2.16s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 53.45s CPU 54.47s WALL ( 9 calls) sum_band : 9.06s CPU 9.18s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.61s CPU 0.63s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 1197 calls) cegterg : 50.35s CPU 51.06s WALL ( 567 calls) Called by sum_band: sum_band:bec : 3.68s CPU 3.61s WALL ( 567 calls) addusdens : 0.16s CPU 0.16s WALL ( 9 calls) Called by *egterg: h_psi : 32.40s CPU 33.04s WALL ( 2646 calls) s_psi : 3.18s CPU 3.11s WALL ( 2646 calls) g_psi : 0.03s CPU 0.06s WALL ( 2016 calls) cdiaghg : 13.13s CPU 13.10s WALL ( 2520 calls) cegterg:over : 1.26s CPU 1.31s WALL ( 2016 calls) cegterg:upda : 0.95s CPU 1.04s WALL ( 2016 calls) cegterg:last : 0.34s CPU 0.34s WALL ( 567 calls) cdiaghg:chol : 0.66s CPU 0.76s WALL ( 2520 calls) cdiaghg:inve : 0.45s CPU 0.46s WALL ( 2520 calls) cdiaghg:para : 0.63s CPU 0.73s WALL ( 5040 calls) Called by h_psi: h_psi:vloc : 25.53s CPU 26.19s WALL ( 2646 calls) h_psi:vnl : 6.79s CPU 6.78s WALL ( 2646 calls) add_vuspsi : 3.64s CPU 3.75s WALL ( 2646 calls) General routines calbec : 3.89s CPU 3.89s WALL ( 3213 calls) fft : 0.07s CPU 0.07s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 28.06s CPU 28.65s WALL ( 366724 calls) interpolate : 0.03s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 10.61s CPU 10.67s WALL ( 367069 calls) PWSCF : 1m 8.83s CPU 1m11.56s WALL This run was terminated on: 18:53:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=