Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:14:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 25 19 6 895 600 100 Max 26 20 7 900 620 106 Sum 923 715 219 32315 21925 3699 bravais-lattice index = 14 lattice parameter (alat) = 5.1608 a.u. unit-cell volume = 520.7307 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 5.160842 celldm(2)= 1.825339 celldm(3)= 2.075430 celldm(4)= 0.000000 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 1.825339 0.000000 ) a(3) = ( 0.000000 0.000000 2.075430 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.547844 -0.000000 ) b(3) = ( 0.000000 0.000000 0.481828 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 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 Fe 8.00 55.84500 Fe( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 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 ) 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 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 55 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1204570), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2409139), wk = 0.0062500 k( 4) = ( 0.0000000 0.1095687 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1095687 0.1204570), wk = 0.0125000 k( 6) = ( 0.0000000 0.1095687 -0.2409139), wk = 0.0125000 k( 7) = ( 0.0000000 0.2191374 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2191374 0.1204570), wk = 0.0125000 k( 9) = ( 0.0000000 0.2191374 -0.2409139), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1204570), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2409139), wk = 0.0125000 k( 13) = ( 0.1250000 0.1095687 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1095687 0.1204570), wk = 0.0250000 k( 15) = ( 0.1250000 0.1095687 -0.2409139), wk = 0.0250000 k( 16) = ( 0.1250000 0.2191374 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2191374 0.1204570), wk = 0.0250000 k( 18) = ( 0.1250000 0.2191374 -0.2409139), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1204570), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2409139), wk = 0.0125000 k( 22) = ( 0.2500000 0.1095687 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1095687 0.1204570), wk = 0.0250000 k( 24) = ( 0.2500000 0.1095687 -0.2409139), wk = 0.0250000 k( 25) = ( 0.2500000 0.2191374 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2191374 0.1204570), wk = 0.0250000 k( 27) = ( 0.2500000 0.2191374 -0.2409139), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1204570), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2409139), wk = 0.0125000 k( 31) = ( 0.3750000 0.1095687 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1095687 0.1204570), wk = 0.0250000 k( 33) = ( 0.3750000 0.1095687 -0.2409139), wk = 0.0250000 k( 34) = ( 0.3750000 0.2191374 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2191374 0.1204570), wk = 0.0250000 k( 36) = ( 0.3750000 0.2191374 -0.2409139), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1204570), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2409139), wk = 0.0062500 k( 40) = ( -0.5000000 0.1095687 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1095687 0.1204570), wk = 0.0125000 k( 42) = ( -0.5000000 0.1095687 -0.2409139), wk = 0.0125000 k( 43) = ( -0.5000000 0.2191374 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2191374 0.1204570), wk = 0.0125000 k( 45) = ( -0.5000000 0.2191374 -0.2409139), wk = 0.0125000 k( 46) = ( 0.0000000 0.1095687 -0.1204570), wk = 0.0125000 k( 47) = ( 0.0000000 0.2191374 -0.1204570), wk = 0.0125000 k( 48) = ( -0.1250000 0.1095687 -0.1204570), wk = 0.0250000 k( 49) = ( -0.1250000 0.2191374 -0.1204570), wk = 0.0250000 k( 50) = ( -0.2500000 0.1095687 -0.1204570), wk = 0.0250000 k( 51) = ( -0.2500000 0.2191374 -0.1204570), wk = 0.0250000 k( 52) = ( -0.3750000 0.1095687 -0.1204570), wk = 0.0250000 k( 53) = ( -0.3750000 0.2191374 -0.1204570), wk = 0.0250000 k( 54) = ( 0.5000000 0.1095687 -0.1204570), wk = 0.0125000 k( 55) = ( 0.5000000 0.2191374 -0.1204570), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0125000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0125000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0250000 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0125000 k( 13) = ( 0.1250000 0.2000000 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.2000000 0.2500000), wk = 0.0250000 k( 15) = ( 0.1250000 0.2000000 -0.5000000), wk = 0.0250000 k( 16) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.4000000 0.2500000), wk = 0.0250000 k( 18) = ( 0.1250000 0.4000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0125000 k( 22) = ( 0.2500000 0.2000000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0250000 k( 24) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 25) = ( 0.2500000 0.4000000 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0250000 k( 27) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 28) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0250000 k( 30) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0125000 k( 31) = ( 0.3750000 0.2000000 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.2000000 0.2500000), wk = 0.0250000 k( 33) = ( 0.3750000 0.2000000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.4000000 0.2500000), wk = 0.0250000 k( 36) = ( 0.3750000 0.4000000 -0.5000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0062500 k( 40) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0125000 k( 42) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0125000 k( 43) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0125000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 k( 46) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0125000 k( 47) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0125000 k( 48) = ( -0.1250000 0.2000000 -0.2500000), wk = 0.0250000 k( 49) = ( -0.1250000 0.4000000 -0.2500000), wk = 0.0250000 k( 50) = ( -0.2500000 0.2000000 -0.2500000), wk = 0.0250000 k( 51) = ( -0.2500000 0.4000000 -0.2500000), wk = 0.0250000 k( 52) = ( -0.3750000 0.2000000 -0.2500000), wk = 0.0250000 k( 53) = ( -0.3750000 0.4000000 -0.2500000), wk = 0.0250000 k( 54) = ( 0.5000000 0.2000000 -0.2500000), wk = 0.0125000 k( 55) = ( 0.5000000 0.4000000 -0.2500000), wk = 0.0125000 Dense grid: 32315 G-vectors FFT dimensions: ( 25, 48, 54) Smooth grid: 21925 G-vectors FFT dimensions: ( 24, 45, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 168, 44) NL pseudopotentials 0.26 Mb ( 84, 204) Each V/rho on FFT grid 0.04 Mb ( 2400) Each G-vector array 0.01 Mb ( 897) G-vector shells 0.00 Mb ( 461) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.45 Mb ( 168, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.27 Mb ( 204, 2, 44) Arrays for rho mixing 0.29 Mb ( 2400, 8) Initial potential from superposition of free atoms starting charge 35.99829, renormalised to 36.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 24.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.97E-04, avg # of iterations = 2.1 total cpu time spent up to now is 12.4 secs total energy = -178.85387412 Ry Harris-Foulkes estimate = -178.95378208 Ry estimated scf accuracy < 0.21280871 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 2.9 total cpu time spent up to now is 17.0 secs total energy = -178.80394737 Ry Harris-Foulkes estimate = -178.91291089 Ry estimated scf accuracy < 0.20087645 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-04, avg # of iterations = 3.1 total cpu time spent up to now is 22.1 secs total energy = -178.76946879 Ry Harris-Foulkes estimate = -179.00559833 Ry estimated scf accuracy < 1.28880390 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-04, avg # of iterations = 3.0 total cpu time spent up to now is 26.6 secs total energy = -178.88822706 Ry Harris-Foulkes estimate = -178.88950800 Ry estimated scf accuracy < 0.00356969 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-06, avg # of iterations = 5.1 total cpu time spent up to now is 33.6 secs total energy = -178.88762143 Ry Harris-Foulkes estimate = -178.89307899 Ry estimated scf accuracy < 0.05468261 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-06, avg # of iterations = 3.6 total cpu time spent up to now is 38.5 secs total energy = -178.89027974 Ry Harris-Foulkes estimate = -178.89036271 Ry estimated scf accuracy < 0.00048208 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-06, avg # of iterations = 1.9 total cpu time spent up to now is 42.1 secs total energy = -178.89031485 Ry Harris-Foulkes estimate = -178.89032018 Ry estimated scf accuracy < 0.00002860 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-08, avg # of iterations = 3.8 total cpu time spent up to now is 47.7 secs total energy = -178.89032946 Ry Harris-Foulkes estimate = -178.89033153 Ry estimated scf accuracy < 0.00001600 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-08, avg # of iterations = 1.0 total cpu time spent up to now is 51.0 secs total energy = -178.89032936 Ry Harris-Foulkes estimate = -178.89033008 Ry estimated scf accuracy < 0.00000284 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-09, avg # of iterations = 3.1 total cpu time spent up to now is 55.4 secs total energy = -178.89032999 Ry Harris-Foulkes estimate = -178.89033013 Ry estimated scf accuracy < 0.00000115 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 1.0 total cpu time spent up to now is 58.7 secs total energy = -178.89032999 Ry Harris-Foulkes estimate = -178.89033003 Ry estimated scf accuracy < 0.00000034 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-10, avg # of iterations = 1.8 total cpu time spent up to now is 62.2 secs total energy = -178.89033000 Ry Harris-Foulkes estimate = -178.89033001 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 3.7 total cpu time spent up to now is 67.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2753 PWs) bands (ev): -3.2704 -3.2704 -0.7932 -0.7932 1.2189 1.2189 1.8854 1.8854 5.1307 5.1307 6.0741 6.0741 7.1318 7.1318 7.2576 7.2576 8.0000 8.0000 8.4024 8.4024 9.6638 9.6638 10.0572 10.0572 10.4398 10.4398 10.4967 10.4967 10.8623 10.8623 11.0870 11.0870 11.3661 11.3661 11.5209 11.5209 13.7138 13.7138 13.8962 13.8962 15.7794 15.7794 16.3515 16.3516 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 k = 0.0000 0.0000 0.1205 ( 2759 PWs) bands (ev): -3.0286 -3.0286 -1.3931 -1.3931 1.5928 1.5928 1.9529 1.9529 4.9103 4.9103 5.8719 5.8719 6.5687 6.5687 7.8605 7.8605 8.0905 8.0905 9.5137 9.5137 9.8154 9.8154 9.9823 9.9823 10.4553 10.4553 10.4958 10.4958 10.7958 10.7958 11.0487 11.0487 11.3449 11.3449 11.4395 11.4395 13.7834 13.7834 14.2223 14.2223 14.5509 14.5509 15.5755 15.5755 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 k = 0.0000 0.0000-0.2409 ( 2748 PWs) bands (ev): -2.3445 -2.3445 -2.3444 -2.3444 1.9697 1.9697 1.9697 1.9697 4.9004 4.9004 4.9004 4.9004 7.6891 7.6891 7.6892 7.6892 8.9001 8.9001 8.9001 8.9001 10.0877 10.0877 10.0877 10.0877 10.4869 10.4869 10.4869 10.4869 10.9982 10.9982 10.9982 10.9982 11.3444 11.3444 11.3444 11.3444 14.0452 14.0452 14.0452 14.0452 14.9431 14.9431 14.9431 14.9431 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 k = 0.0000 0.1096-0.0000 ( 2754 PWs) bands (ev): -3.0693 -3.0693 -0.9982 -0.9982 1.2793 1.2793 1.5002 1.5002 5.3447 5.3447 5.6551 5.6551 6.2413 6.2413 8.4553 8.4553 8.6061 8.6061 8.8700 8.8700 9.7357 9.7357 10.0551 10.0551 10.4083 10.4083 10.4536 10.4536 10.8525 10.8525 11.0081 11.0081 11.3525 11.3525 11.4943 11.4943 13.7602 13.7602 14.2447 14.2447 15.9613 15.9613 16.2836 16.2836 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 k = 0.0000 0.1096 0.1205 ( 2754 PWs) bands (ev): -2.8358 -2.8358 -1.3791 -1.3791 1.0083 1.0083 1.7409 1.7409 4.9603 4.9603 6.2471 6.2471 6.7951 6.7951 7.7759 7.7759 8.7238 8.7238 9.3027 9.3027 9.9513 9.9513 10.0235 10.0235 10.4049 10.4049 10.4482 10.4482 10.8073 10.8073 10.9816 10.9816 11.3463 11.3463 11.4579 11.4579 13.9704 13.9704 14.5324 14.5324 14.6169 14.6169 15.3704 15.3704 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 k = 0.0000 0.1096-0.2409 ( 2756 PWs) bands (ev): -2.1898 -2.1898 -2.1898 -2.1898 1.3267 1.3267 1.3267 1.3267 5.5255 5.5255 5.5255 5.5255 7.8874 7.8874 7.8874 7.8874 8.8439 8.8439 8.8439 8.8439 10.0854 10.0854 10.0854 10.0854 10.4214 10.4214 10.4214 10.4214 10.8217 10.8217 10.8217 10.8217 11.3826 11.3826 11.3826 11.3826 13.7806 13.7806 13.7806 13.7806 15.2070 15.2070 15.2070 15.2070 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 k = 0.0000 0.2191-0.0000 ( 2744 PWs) bands (ev): -2.4963 -2.4963 -1.6827 -1.6827 1.3116 1.3116 1.3565 1.3565 4.6737 4.6737 4.7034 4.7034 8.0737 8.0737 8.7255 8.7255 8.9385 8.9385 9.4052 9.4052 10.0580 10.0580 10.2642 10.2642 10.3605 10.3605 10.3819 10.3819 10.6731 10.6731 10.8517 10.8517 11.3689 11.3689 11.4305 11.4305 14.3685 14.3685 15.1113 15.1113 15.5607 15.5607 15.8304 15.8304 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 k = 0.0000 0.2191 0.1205 ( 2754 PWs) bands (ev): -2.3014 -2.3014 -1.6464 -1.6464 0.6270 0.6270 1.0876 1.0876 5.1348 5.1348 5.8348 5.8348 7.7061 7.7061 8.7390 8.7390 8.9318 8.9318 9.4015 9.4015 9.9734 9.9734 10.2312 10.2312 10.3389 10.3389 10.3679 10.3679 10.6110 10.6110 10.7085 10.7085 11.3900 11.3900 11.4434 11.4434 13.9621 13.9621 14.3668 14.3668 15.3356 15.3356 16.0453 16.0454 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 k = 0.0000 0.2191-0.2409 ( 2746 PWs) bands (ev): -1.8553 -1.8553 -1.8553 -1.8553 0.4509 0.4509 0.4509 0.4509 6.3664 6.3664 6.3665 6.3665 7.7551 7.7551 7.7551 7.7551 9.2148 9.2148 9.2148 9.2148 10.1418 10.1418 10.1418 10.1418 10.3305 10.3305 10.3305 10.3305 10.6162 10.6162 10.6163 10.6163 11.4328 11.4328 11.4328 11.4328 13.4486 13.4486 13.4486 13.4486 15.8772 15.8772 15.8772 15.8772 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 k = 0.1250-0.0000-0.0000 ( 2751 PWs) bands (ev): -2.9886 -2.9886 -0.5476 -0.5476 1.4616 1.4616 2.1024 2.1024 5.4264 5.4264 6.3217 6.3217 7.2735 7.2735 7.3685 7.3685 8.1088 8.1088 8.5208 8.5208 9.3427 9.3427 9.9979 9.9979 10.3627 10.3627 10.3986 10.3986 10.8517 10.8517 10.9854 10.9854 11.0973 11.0973 11.3764 11.3764 12.4991 12.4991 13.6991 13.6991 14.0733 14.0733 15.7705 15.7705 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 k = 0.1250-0.0000 0.1205 ( 2750 PWs) bands (ev): -2.7488 -2.7488 -1.1333 -1.1333 1.8203 1.8203 2.1684 2.1684 5.1599 5.1599 6.1020 6.1020 6.8396 6.8396 7.8665 7.8665 8.2461 8.2461 9.3449 9.3449 9.5347 9.5347 9.9348 9.9348 10.4031 10.4031 10.5987 10.5987 10.7149 10.7149 10.8119 10.8119 11.1329 11.1329 11.4036 11.4036 12.8033 12.8033 13.7984 13.7984 13.9127 13.9127 14.6089 14.6089 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 k = 0.1250-0.0000-0.2409 ( 2734 PWs) bands (ev): -2.0712 -2.0712 -2.0711 -2.0711 2.1847 2.1847 2.1848 2.1848 5.1375 5.1375 5.1405 5.1405 7.8920 7.8920 7.8939 7.8939 8.8389 8.8389 8.8498 8.8498 9.9486 9.9486 9.9557 9.9557 10.3937 10.3937 10.4268 10.4268 10.6737 10.6737 10.6974 10.6974 11.3713 11.3713 11.4199 11.4199 13.3935 13.3935 13.4060 13.4060 14.1310 14.1310 14.1349 14.1349 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 k = 0.1250 0.1096-0.0000 ( 2759 PWs) bands (ev): -2.7915 -2.7915 -0.7591 -0.7591 1.5237 1.5237 1.7610 1.7610 5.5646 5.5646 5.8680 5.8680 6.5004 6.5004 8.5643 8.5643 8.6652 8.6652 8.8434 8.8434 9.4711 9.4711 9.8767 9.8767 10.2961 10.2961 10.4236 10.4236 10.8770 10.8770 10.9257 10.9257 11.1331 11.1331 11.3276 11.3276 12.8201 12.8201 13.7825 13.7825 14.2942 14.2942 15.8768 15.8768 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 k = 0.1250 0.1096 0.1205 ( 2758 PWs) bands (ev): -2.5602 -2.5602 -1.1280 -1.1280 1.2641 1.2641 1.9797 1.9797 5.1864 5.1864 6.4827 6.4827 6.9842 6.9842 7.9014 7.9014 8.7157 8.7157 9.2428 9.2428 9.6799 9.6799 9.9344 9.9344 10.2830 10.2830 10.4148 10.4148 10.7475 10.7475 10.8487 10.8487 11.2482 11.2482 11.3819 11.3819 13.0590 13.0590 13.9401 13.9401 14.1935 14.1935 14.6864 14.6864 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 k = 0.1250 0.1096-0.2409 ( 2744 PWs) bands (ev): -1.9222 -1.9222 -1.9221 -1.9221 1.5724 1.5724 1.5727 1.5727 5.7341 5.7341 5.7366 5.7366 8.0789 8.0789 8.0790 8.0790 8.7225 8.7225 8.7345 8.7345 9.9599 9.9599 9.9682 9.9682 10.4185 10.4185 10.4262 10.4262 10.6317 10.6317 10.6574 10.6574 11.3133 11.3133 11.3513 11.3513 13.6025 13.6025 13.6066 13.6066 13.8483 13.8483 13.8486 13.8486 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 k = 0.1250 0.2191-0.0000 ( 2748 PWs) bands (ev): -2.2304 -2.2304 -1.4353 -1.4353 1.5855 1.5855 1.6112 1.6112 4.9225 4.9225 4.9551 4.9551 8.1287 8.1287 8.7930 8.7930 8.9845 8.9845 9.3288 9.3288 9.7146 9.7146 9.9568 9.9568 10.1022 10.1022 10.7004 10.7004 10.7267 10.7267 10.8654 10.8654 11.1828 11.1828 11.2301 11.2301 13.5455 13.5455 14.3269 14.3269 14.4183 14.4183 15.2932 15.2932 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 k = 0.1250 0.2191 0.1205 ( 2751 PWs) bands (ev): -2.0389 -2.0389 -1.4011 -1.4011 0.9099 0.9099 1.3542 1.3542 5.3691 5.3691 6.0517 6.0517 7.8077 7.8077 8.6931 8.6931 9.0118 9.0118 9.3878 9.3878 9.5425 9.5425 9.9960 9.9960 10.1682 10.1682 10.4805 10.4805 10.6456 10.6456 10.8637 10.8637 11.2788 11.2788 11.3117 11.3117 13.6975 13.6975 14.0261 14.0261 14.3623 14.3623 14.4757 14.4757 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 k = 0.1250 0.2191-0.2409 ( 2764 PWs) bands (ev): -1.6038 -1.6038 -1.6037 -1.6037 0.7330 0.7330 0.7332 0.7332 6.5664 6.5664 6.5676 6.5676 7.8280 7.8280 7.8286 7.8286 9.1752 9.1752 9.1901 9.1901 9.7539 9.7539 9.7804 9.7804 10.2407 10.2407 10.2481 10.2481 10.8997 10.8997 10.9051 10.9051 11.3540 11.3540 11.3662 11.3662 13.4329 13.4329 13.4365 13.4365 14.2206 14.2206 14.2256 14.2256 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 k = 0.2500-0.0000-0.0000 ( 2751 PWs) bands (ev): -2.1617 -2.1617 0.1351 0.1351 2.1635 2.1635 2.7155 2.7155 6.2502 6.2502 7.0338 7.0338 7.2182 7.2182 7.4993 7.4993 7.8201 7.8201 8.3336 8.3336 8.7420 8.7420 9.4581 9.4581 9.6628 9.6628 10.3439 10.3439 10.7124 10.7124 10.7995 10.7995 10.8851 10.8851 10.9830 10.9830 11.8692 11.8692 12.3642 12.3642 13.6442 13.6442 14.1676 14.1676 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 k = 0.2500-0.0000 0.1205 ( 2745 PWs) bands (ev): -1.9285 -1.9285 -0.3900 -0.3900 2.4491 2.4491 2.7702 2.7702 5.8390 5.8390 6.6817 6.6817 7.4001 7.4001 7.7844 7.7844 8.0058 8.0058 8.3920 8.3920 8.6238 8.6238 9.4926 9.4926 10.1854 10.1854 10.5062 10.5062 10.5622 10.5622 10.6978 10.6978 10.8386 10.8386 11.3489 11.3489 12.0111 12.0111 12.4178 12.4178 13.8442 13.8442 14.2066 14.2066 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 k = 0.2500-0.0000-0.2409 ( 2730 PWs) bands (ev): -1.2745 -1.2745 -1.2742 -1.2742 2.7686 2.7686 2.7697 2.7697 5.7747 5.7747 5.7771 5.7771 7.8781 7.8781 7.8802 7.8802 8.4736 8.4736 8.4794 8.4794 9.2119 9.2119 9.2205 9.2205 10.1922 10.1922 10.2004 10.2004 10.4270 10.4270 10.4501 10.4501 11.3594 11.3594 11.3909 11.3909 12.3512 12.3512 12.3621 12.3621 14.3128 14.3128 14.3152 14.3152 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 k = 0.2500 0.1096-0.0000 ( 2753 PWs) bands (ev): -1.9783 -1.9783 -0.0901 -0.0901 2.2281 2.2281 2.5049 2.5049 6.1713 6.1713 6.3468 6.3468 7.1613 7.1613 7.6921 7.6921 8.5854 8.5854 8.8028 8.8028 8.8460 8.8460 9.4572 9.4572 9.6795 9.6795 9.9391 9.9391 10.6182 10.6182 10.7552 10.7552 10.8853 10.8853 10.9520 10.9520 12.1820 12.1820 13.0215 13.0215 13.7938 13.7938 14.2307 14.2307 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 k = 0.2500 0.1096 0.1205 ( 2749 PWs) bands (ev): -1.7548 -1.7548 -0.4127 -0.4127 1.9976 1.9976 2.6481 2.6481 5.7951 5.7951 7.0149 7.0149 7.2862 7.2862 7.7817 7.7817 8.3734 8.3734 8.6488 8.6488 8.8449 8.8449 9.4692 9.4692 9.8342 9.8342 10.3069 10.3069 10.5265 10.5265 10.6885 10.6885 10.9668 10.9668 11.2738 11.2738 12.2395 12.2395 12.7972 12.7972 14.0384 14.0384 14.0645 14.0645 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 k = 0.2500 0.1096-0.2409 ( 2744 PWs) bands (ev): -1.1452 -1.1452 -1.1450 -1.1450 2.2652 2.2652 2.2660 2.2660 6.2533 6.2533 6.2558 6.2558 7.8529 7.8529 7.8550 7.8550 8.5230 8.5230 8.5261 8.5261 9.3076 9.3076 9.3099 9.3099 10.1272 10.1272 10.1283 10.1283 10.4893 10.4893 10.5164 10.5164 11.2519 11.2519 11.2862 11.2862 12.5715 12.5715 12.5737 12.5737 13.7823 13.7823 13.7825 13.7825 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 k = 0.2500 0.2191-0.0000 ( 2739 PWs) bands (ev): -1.4592 -1.4592 -0.7292 -0.7292 2.3390 2.3390 2.3715 2.3715 5.6256 5.6256 5.6362 5.6362 7.8057 7.8057 8.3987 8.3987 8.4719 8.4719 8.8910 8.8910 9.4021 9.4021 9.5954 9.5954 9.7429 9.7429 9.8308 9.8308 10.5805 10.5805 10.6626 10.6626 10.7979 10.7979 10.9056 10.9056 12.8800 12.8800 13.5134 13.5134 13.8636 13.8636 13.9555 13.9555 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 k = 0.2500 0.2191 0.1205 ( 2748 PWs) bands (ev): -1.2789 -1.2789 -0.7000 -0.7000 1.7337 1.7337 2.1216 2.1216 5.9788 5.9788 6.5408 6.5408 7.7410 7.7410 8.1747 8.1747 8.5389 8.5389 8.8382 8.8382 9.4335 9.4335 9.5179 9.5179 9.6364 9.6364 9.9040 9.9040 10.6144 10.6144 10.6672 10.6672 10.9982 10.9982 11.0939 11.0939 12.7878 12.7878 13.2825 13.2825 13.6418 13.6418 13.9423 13.9423 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 k = 0.2500 0.2191-0.2409 ( 2740 PWs) bands (ev): -0.8800 -0.8800 -0.8799 -0.8799 1.5556 1.5556 1.5559 1.5559 6.9966 6.9966 6.9986 6.9986 7.5724 7.5724 7.5740 7.5740 8.7536 8.7536 8.7558 8.7558 9.3384 9.3384 9.3392 9.3392 10.2413 10.2413 10.2442 10.2442 10.3604 10.3604 10.3763 10.3763 11.2265 11.2265 11.2408 11.2408 12.8334 12.8334 12.8404 12.8404 13.6312 13.6312 13.6406 13.6406 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 k = 0.3750-0.0000-0.0000 ( 2751 PWs) bands (ev): -0.8684 -0.8684 0.9234 0.9234 3.1940 3.1940 3.5507 3.5507 5.3389 5.3389 6.6971 6.6971 6.9473 6.9473 7.4349 7.4349 7.9249 7.9249 8.0946 8.0946 8.8213 8.8213 8.8475 8.8475 9.4667 9.4667 9.9838 9.9838 10.5505 10.5505 10.6376 10.6376 10.7405 10.7405 11.0084 11.0084 12.0075 12.0075 12.0964 12.0964 13.5707 13.5707 13.6926 13.6926 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 k = 0.3750-0.0000 0.1205 ( 2728 PWs) bands (ev): -0.6531 -0.6531 0.6159 0.6159 3.1727 3.1727 3.5351 3.5351 5.5307 5.5307 6.1574 6.1574 6.7025 6.7025 7.7930 7.7930 7.9336 7.9336 8.2874 8.2874 8.7104 8.7104 9.1523 9.1523 9.5927 9.5927 10.2782 10.2782 10.4230 10.4230 10.5397 10.5397 10.7214 10.7214 11.1538 11.1538 12.0682 12.0682 12.1600 12.1600 13.5254 13.5254 13.8711 13.8711 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 k = 0.3750-0.0000-0.2409 ( 2730 PWs) bands (ev): -0.0717 -0.0717 -0.0715 -0.0715 3.3717 3.3717 3.3750 3.3750 5.6518 5.6518 5.6610 5.6610 7.0291 7.0291 7.0411 7.0411 8.5448 8.5448 8.5505 8.5505 8.9691 8.9691 8.9702 8.9702 9.8760 9.8760 9.8954 9.8954 10.4967 10.4967 10.5145 10.5145 11.2051 11.2051 11.2268 11.2268 12.2110 12.2110 12.2222 12.2222 13.3220 13.3220 13.3280 13.3280 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 k = 0.3750 0.1096-0.0000 ( 2739 PWs) bands (ev): -0.7197 -0.7197 0.7322 0.7322 3.2402 3.2402 3.5073 3.5073 5.5557 5.5557 6.2454 6.2454 6.9173 6.9173 7.6111 7.6111 7.8430 7.8430 8.4655 8.4655 8.6264 8.6264 9.0862 9.0862 9.2842 9.2842 9.3250 9.3250 10.4454 10.4454 10.5197 10.5197 10.8056 10.8056 10.9854 10.9854 12.2606 12.2606 12.5489 12.5489 13.6754 13.6754 13.9425 13.9427 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 k = 0.3750 0.1096 0.1205 ( 2725 PWs) bands (ev): -0.5168 -0.5168 0.5485 0.5485 3.0351 3.0351 3.4680 3.4680 5.4906 5.4906 6.3196 6.3196 6.7583 6.7583 7.3566 7.3566 8.1400 8.1400 8.4474 8.4474 8.6671 8.6671 9.1385 9.1385 9.2867 9.2867 10.1992 10.1992 10.4684 10.4684 10.5368 10.5368 10.7152 10.7152 11.1383 11.1383 12.2118 12.2118 12.4852 12.4852 13.5268 13.5268 13.8507 13.8507 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 k = 0.3750 0.1096-0.2409 ( 2726 PWs) bands (ev): 0.0099 0.0099 0.0100 0.0100 3.1546 3.1546 3.1565 3.1565 5.7154 5.7154 5.7195 5.7195 7.1120 7.1120 7.1185 7.1185 8.5013 8.5013 8.5058 8.5058 8.7248 8.7248 8.7276 8.7276 10.1267 10.1267 10.1512 10.1512 10.4420 10.4420 10.4728 10.4728 11.1833 11.1833 11.2014 11.2014 12.3471 12.3471 12.3535 12.3535 13.3732 13.3732 13.3835 13.3835 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 k = 0.3750 0.2191-0.0000 ( 2748 PWs) bands (ev): -0.3088 -0.3088 0.2464 0.2464 3.3361 3.3361 3.4249 3.4249 6.0101 6.0101 6.0363 6.0363 6.6880 6.6880 7.5192 7.5192 7.8059 7.8059 8.2207 8.2207 8.4731 8.4731 8.6418 8.6418 9.3239 9.3239 9.7087 9.7087 10.3066 10.3066 10.4407 10.4407 10.8427 10.8427 10.8846 10.8846 12.7057 12.7057 12.7585 12.7585 13.8000 13.8000 13.9751 13.9751 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 k = 0.3750 0.2191 0.1205 ( 2742 PWs) bands (ev): -0.1542 -0.1542 0.2769 0.2769 2.9750 2.9750 3.2017 3.2017 5.6691 5.6691 6.0892 6.0892 7.2321 7.2321 7.3965 7.3965 7.7366 7.7366 8.1999 8.1999 8.6056 8.6056 9.0451 9.0451 9.3408 9.3408 9.8007 9.8007 10.4981 10.4981 10.7155 10.7155 10.8574 10.8574 11.0475 11.0475 12.5340 12.5340 12.6801 12.6801 13.8043 13.8043 13.8759 13.8759 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 k = 0.3750 0.2191-0.2409 ( 2740 PWs) bands (ev): 0.1611 0.1611 0.1611 0.1611 2.8036 2.8036 2.8040 2.8040 5.8644 5.8644 5.8646 5.8646 7.0890 7.0890 7.0893 7.0893 8.4266 8.4266 8.4277 8.4277 8.6531 8.6531 8.6535 8.6535 10.1051 10.1051 10.1115 10.1115 10.5533 10.5533 10.5676 10.5676 11.1359 11.1359 11.1467 11.1467 12.4144 12.4144 12.4203 12.4203 13.7652 13.7652 13.7719 13.7719 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 k =-0.5000 0.0000 0.0000 ( 2708 PWs) bands (ev): 0.5678 0.5678 0.5678 0.5678 3.9671 3.9671 3.9671 3.9671 5.0940 5.0940 5.0940 5.0940 6.8661 6.8661 6.8662 6.8662 8.5016 8.5016 8.5016 8.5016 9.1091 9.1091 9.1092 9.1092 9.2129 9.2129 9.2129 9.2129 10.5713 10.5713 10.5713 10.5713 10.9436 10.9436 10.9436 10.9436 12.1791 12.1791 12.1791 12.1791 13.8203 13.8203 13.8203 13.8203 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 k =-0.5000 0.0000 0.1205 ( 2740 PWs) bands (ev): 0.6841 0.6841 0.6842 0.6842 3.5591 3.5591 3.5609 3.5609 5.1022 5.1022 5.1041 5.1041 7.2453 7.2453 7.2471 7.2471 8.4173 8.4173 8.4310 8.4310 8.7152 8.7152 8.7218 8.7218 9.8756 9.8756 9.8836 9.8836 10.4378 10.4378 10.4682 10.4682 10.8358 10.8358 10.8473 10.8473 12.2068 12.2068 12.2153 12.2153 13.4784 13.4784 13.5043 13.5043 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 k =-0.5000 0.0000-0.2409 ( 2716 PWs) bands (ev): 0.8227 0.8227 0.8229 0.8229 3.1855 3.1855 3.1875 3.1875 5.1110 5.1110 5.1140 5.1140 7.7487 7.7487 7.7498 7.7498 8.0685 8.0685 8.0760 8.0760 8.6836 8.6836 8.6836 8.6836 9.9487 9.9487 9.9566 9.9566 10.3740 10.3740 10.3768 10.3768 11.3231 11.3231 11.3367 11.3367 12.2301 12.2301 12.2405 12.2405 12.9367 12.9367 12.9514 12.9514 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 k =-0.5000 0.1096 0.0000 ( 2720 PWs) bands (ev): 0.5996 0.5996 0.6002 0.6002 3.8425 3.8425 3.8482 3.8482 5.4147 5.4147 5.4190 5.4190 6.7709 6.7709 6.7801 6.7801 8.1419 8.1419 8.1435 8.1435 8.6326 8.6326 8.6512 8.6512 9.6685 9.6685 9.6919 9.6919 10.2673 10.2673 10.2883 10.2883 10.8811 10.8811 10.9033 10.9033 12.4025 12.4025 12.4268 12.4268 13.7071 13.7071 13.7277 13.7277 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 k =-0.5000 0.1096 0.1205 ( 2728 PWs) bands (ev): 0.6944 0.6944 0.7160 0.7160 3.4745 3.4745 3.8472 3.8472 4.7410 4.7410 5.5691 5.5691 6.7550 6.7550 7.3930 7.3930 7.7857 7.7857 7.8273 7.8273 9.0189 9.0189 9.1893 9.1893 9.5364 9.5364 9.8311 9.8311 10.4037 10.4037 10.4646 10.4646 10.9537 10.9537 10.9755 10.9755 12.2980 12.2980 12.4432 12.4432 13.4779 13.4779 13.8639 13.8639 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 k =-0.5000 0.1096-0.2409 ( 2736 PWs) bands (ev): 0.8267 0.8267 0.8270 0.8270 3.3607 3.3607 3.3612 3.3612 5.0404 5.0404 5.0412 5.0412 7.0433 7.0433 7.0469 7.0469 8.1655 8.1655 8.1718 8.1718 8.6766 8.6766 8.6801 8.6801 10.2839 10.2839 10.3052 10.3052 10.5331 10.5331 10.5471 10.5471 11.0437 11.0437 11.0481 11.0481 12.3319 12.3319 12.3390 12.3390 13.4051 13.4051 13.4083 13.4083 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 k =-0.5000 0.2191 0.0000 ( 2740 PWs) bands (ev): 0.6529 0.6529 0.6537 0.6537 3.7122 3.7122 3.7197 3.7197 6.0029 6.0029 6.0133 6.0133 6.4887 6.4887 6.4977 6.4977 7.8670 7.8670 7.8831 7.8831 8.3615 8.3615 8.3736 8.3736 9.1174 9.1174 9.1550 9.1550 10.2654 10.2654 10.3145 10.3145 10.8845 10.8845 10.9210 10.9210 12.6952 12.6952 12.7122 12.7122 13.7096 13.7096 13.7288 13.7288 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 k =-0.5000 0.2191 0.1205 ( 2744 PWs) bands (ev): 0.7324 0.7324 0.7459 0.7459 3.6364 3.6364 3.8746 3.8746 5.0317 5.0317 5.6516 5.6516 6.2092 6.2092 6.4461 6.4461 7.8810 7.8810 8.2097 8.2097 8.8059 8.8059 8.9753 8.9753 9.2259 9.2259 9.5638 9.5638 10.3994 10.3994 10.6269 10.6269 10.9965 10.9965 11.0493 11.0493 12.5798 12.5798 12.6420 12.6420 13.6719 13.6719 13.7925 13.7925 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 k =-0.5000 0.2191-0.2409 ( 2720 PWs) bands (ev): 0.8341 0.8341 0.8343 0.8343 3.7363 3.7363 3.7380 3.7380 4.9422 4.9422 4.9478 4.9478 6.0777 6.0777 6.0826 6.0826 8.2865 8.2865 8.2883 8.2883 8.8045 8.8045 8.8072 8.8072 10.1855 10.1855 10.1905 10.1905 10.6854 10.6854 10.6864 10.6864 11.1328 11.1328 11.1343 11.1343 12.4587 12.4587 12.4643 12.4643 13.8958 13.8958 13.8976 13.8976 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 k = 0.0000 0.1096-0.1205 ( 2754 PWs) bands (ev): -2.8358 -2.8358 -1.3791 -1.3791 1.0083 1.0083 1.7409 1.7409 4.9603 4.9603 6.2471 6.2471 6.7951 6.7951 7.7759 7.7759 8.7238 8.7238 9.3027 9.3027 9.9513 9.9513 10.0235 10.0235 10.4048 10.4048 10.4482 10.4482 10.8073 10.8073 10.9816 10.9816 11.3463 11.3463 11.4579 11.4579 13.9704 13.9704 14.5324 14.5324 14.6169 14.6169 15.3704 15.3704 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 k = 0.0000 0.2191-0.1205 ( 2754 PWs) bands (ev): -2.3014 -2.3014 -1.6464 -1.6464 0.6270 0.6270 1.0876 1.0876 5.1349 5.1349 5.8348 5.8348 7.7061 7.7061 8.7390 8.7390 8.9318 8.9318 9.4015 9.4015 9.9734 9.9734 10.2312 10.2312 10.3389 10.3389 10.3679 10.3679 10.6110 10.6110 10.7085 10.7085 11.3900 11.3900 11.4434 11.4434 13.9621 13.9621 14.3668 14.3668 15.3356 15.3356 16.0454 16.0458 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 k =-0.1250 0.1096-0.1205 ( 2758 PWs) bands (ev): -2.5602 -2.5602 -1.1280 -1.1280 1.2641 1.2641 1.9797 1.9797 5.1864 5.1864 6.4827 6.4827 6.9842 6.9842 7.9014 7.9014 8.7157 8.7157 9.2428 9.2428 9.6799 9.6799 9.9344 9.9344 10.2830 10.2830 10.4148 10.4148 10.7475 10.7475 10.8487 10.8487 11.2482 11.2482 11.3819 11.3819 13.0590 13.0590 13.9401 13.9401 14.1935 14.1935 14.6864 14.6864 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 k =-0.1250 0.2191-0.1205 ( 2751 PWs) bands (ev): -2.0389 -2.0389 -1.4011 -1.4011 0.9099 0.9099 1.3542 1.3542 5.3691 5.3691 6.0517 6.0517 7.8077 7.8077 8.6931 8.6931 9.0118 9.0118 9.3878 9.3878 9.5425 9.5425 9.9961 9.9961 10.1682 10.1682 10.4805 10.4805 10.6456 10.6456 10.8637 10.8637 11.2788 11.2788 11.3117 11.3117 13.6975 13.6975 14.0261 14.0261 14.3623 14.3623 14.4757 14.4757 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 k =-0.2500 0.1096-0.1205 ( 2749 PWs) bands (ev): -1.7548 -1.7548 -0.4127 -0.4127 1.9976 1.9976 2.6481 2.6481 5.7951 5.7951 7.0149 7.0149 7.2862 7.2862 7.7817 7.7817 8.3734 8.3734 8.6488 8.6488 8.8449 8.8449 9.4692 9.4692 9.8342 9.8342 10.3069 10.3069 10.5265 10.5265 10.6885 10.6885 10.9668 10.9668 11.2738 11.2738 12.2395 12.2395 12.7972 12.7972 14.0384 14.0384 14.0645 14.0645 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 k =-0.2500 0.2191-0.1205 ( 2748 PWs) bands (ev): -1.2789 -1.2789 -0.7000 -0.7000 1.7337 1.7337 2.1215 2.1215 5.9788 5.9788 6.5408 6.5408 7.7410 7.7410 8.1748 8.1748 8.5389 8.5389 8.8382 8.8382 9.4335 9.4335 9.5179 9.5179 9.6364 9.6364 9.9040 9.9040 10.6144 10.6144 10.6672 10.6672 10.9982 10.9982 11.0939 11.0939 12.7878 12.7878 13.2825 13.2825 13.6418 13.6418 13.9422 13.9422 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 k =-0.3750 0.1096-0.1205 ( 2725 PWs) bands (ev): -0.5168 -0.5168 0.5485 0.5485 3.0351 3.0351 3.4680 3.4680 5.4906 5.4906 6.3196 6.3196 6.7583 6.7583 7.3566 7.3566 8.1400 8.1400 8.4474 8.4474 8.6671 8.6671 9.1385 9.1385 9.2867 9.2867 10.1992 10.1992 10.4684 10.4684 10.5367 10.5367 10.7152 10.7152 11.1383 11.1383 12.2118 12.2118 12.4852 12.4852 13.5268 13.5268 13.8507 13.8507 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 k =-0.3750 0.2191-0.1205 ( 2742 PWs) bands (ev): -0.1542 -0.1542 0.2769 0.2769 2.9750 2.9750 3.2017 3.2017 5.6691 5.6691 6.0892 6.0892 7.2321 7.2321 7.3965 7.3965 7.7366 7.7366 8.1999 8.1999 8.6056 8.6056 9.0451 9.0451 9.3408 9.3408 9.8007 9.8007 10.4981 10.4981 10.7155 10.7155 10.8574 10.8574 11.0475 11.0475 12.5340 12.5340 12.6801 12.6801 13.8043 13.8043 13.8759 13.8759 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 k = 0.5000 0.1096-0.1205 ( 2728 PWs) bands (ev): 0.6944 0.6944 0.7159 0.7159 3.4745 3.4745 3.8472 3.8472 4.7410 4.7410 5.5691 5.5691 6.7551 6.7551 7.3930 7.3930 7.7857 7.7857 7.8273 7.8273 9.0190 9.0190 9.1893 9.1893 9.5364 9.5364 9.8311 9.8311 10.4037 10.4037 10.4646 10.4646 10.9537 10.9537 10.9755 10.9755 12.2980 12.2980 12.4432 12.4432 13.4779 13.4779 13.8639 13.8639 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 k = 0.5000 0.2191-0.1205 ( 2744 PWs) bands (ev): 0.7325 0.7325 0.7458 0.7458 3.6364 3.6364 3.8746 3.8746 5.0317 5.0317 5.6516 5.6516 6.2092 6.2092 6.4461 6.4461 7.8810 7.8810 8.2097 8.2097 8.8059 8.8059 8.9753 8.9753 9.2259 9.2259 9.5638 9.5638 10.3994 10.3994 10.6269 10.6269 10.9965 10.9965 11.0493 11.0493 12.5798 12.5798 12.6420 12.6420 13.6719 13.6719 13.7925 13.7925 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 the Fermi energy is 11.6924 ev ! total energy = -178.89033001 Ry Harris-Foulkes estimate = -178.89033002 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 14.12418337 Ry hartree contribution = 26.68673607 Ry xc contribution = -79.47166579 Ry ewald contribution = -140.22958366 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file FeP2.save init_run : 2.01s CPU 2.10s WALL ( 1 calls) electrons : 61.78s CPU 63.09s WALL ( 1 calls) Called by init_run: wfcinit : 1.58s CPU 1.64s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 50.32s CPU 51.44s WALL ( 14 calls) sum_band : 10.44s CPU 10.57s WALL ( 14 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.01s CPU 0.02s WALL ( 14 calls) newd : 1.02s CPU 1.04s WALL ( 14 calls) mix_rho : 0.03s CPU 0.02s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 1595 calls) cegterg : 46.70s CPU 47.49s WALL ( 770 calls) Called by sum_band: sum_band:bec : 4.71s CPU 4.73s WALL ( 770 calls) addusdens : 0.34s CPU 0.35s WALL ( 14 calls) Called by *egterg: h_psi : 28.92s CPU 29.63s WALL ( 2972 calls) s_psi : 3.35s CPU 3.22s WALL ( 2972 calls) g_psi : 0.06s CPU 0.06s WALL ( 2147 calls) cdiaghg : 12.50s CPU 12.62s WALL ( 2862 calls) cegterg:over : 1.07s CPU 1.15s WALL ( 2147 calls) cegterg:upda : 0.91s CPU 0.89s WALL ( 2147 calls) cegterg:last : 0.39s CPU 0.37s WALL ( 775 calls) cdiaghg:chol : 0.80s CPU 0.75s WALL ( 2862 calls) cdiaghg:inve : 0.27s CPU 0.35s WALL ( 2862 calls) cdiaghg:para : 0.79s CPU 0.75s WALL ( 5724 calls) Called by h_psi: h_psi:vloc : 22.36s CPU 22.78s WALL ( 2972 calls) h_psi:vnl : 6.51s CPU 6.78s WALL ( 2972 calls) add_vuspsi : 3.61s CPU 3.84s WALL ( 2972 calls) General routines calbec : 3.77s CPU 3.87s WALL ( 3742 calls) fft : 0.08s CPU 0.06s WALL ( 428 calls) ffts : 0.02s CPU 0.02s WALL ( 112 calls) fftw : 25.20s CPU 25.64s WALL ( 435428 calls) interpolate : 0.04s CPU 0.03s WALL ( 112 calls) Parallel routines fft_scatter : 10.76s CPU 10.94s WALL ( 435968 calls) PWSCF : 1m 7.09s CPU 1m10.17s WALL This run was terminated on: 18:15:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=