Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:56 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 35 28 8 1767 1297 210 Max 36 29 9 1771 1325 217 Sum 1265 1043 307 63671 47315 7663 bravais-lattice index = 14 lattice parameter (alat) = 8.5542 a.u. unit-cell volume = 1123.5754 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 8.554244 celldm(2)= 1.000000 celldm(3)= 1.851896 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.246036 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.246036 0.969261 0.000000 ) a(3) = ( 0.000000 0.000000 1.851896 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.253838 -0.000000 ) b(2) = ( 0.000000 1.031714 -0.000000 ) b(3) = ( 0.000000 0.000000 0.539987 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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) H 1.00 1.00790 H( 1.00) Cl 7.00 35.45300 Cl( 1.00) No symmetry found (note: 1 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 56 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1799957), wk = 0.0185185 k( 3) = ( 0.0000000 0.1719523 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1719523 0.1799957), wk = 0.0185185 k( 5) = ( 0.0000000 0.3439047 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3439047 0.1799957), wk = 0.0185185 k( 7) = ( 0.0000000 -0.5158570 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5158570 0.1799957), wk = 0.0185185 k( 9) = ( 0.1666667 0.0423064 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.0423064 0.1799957), wk = 0.0185185 k( 11) = ( 0.1666667 0.2142587 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.2142587 0.1799957), wk = 0.0185185 k( 13) = ( 0.1666667 0.3862111 -0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.3862111 0.1799957), wk = 0.0185185 k( 15) = ( 0.1666667 -0.4735506 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.4735506 0.1799957), wk = 0.0185185 k( 17) = ( 0.1666667 -0.3015983 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.3015983 0.1799957), wk = 0.0185185 k( 19) = ( 0.1666667 -0.1296460 -0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.1296460 0.1799957), wk = 0.0185185 k( 21) = ( 0.3333333 0.0846128 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.0846128 0.1799957), wk = 0.0185185 k( 23) = ( 0.3333333 0.2565651 -0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.2565651 0.1799957), wk = 0.0185185 k( 25) = ( 0.3333333 0.4285175 -0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.4285175 0.1799957), wk = 0.0185185 k( 27) = ( 0.3333333 -0.4312443 0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.4312443 0.1799957), wk = 0.0185185 k( 29) = ( 0.3333333 -0.2592919 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.2592919 0.1799957), wk = 0.0185185 k( 31) = ( 0.3333333 -0.0873396 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.0873396 0.1799957), wk = 0.0185185 k( 33) = ( -0.5000000 -0.1269192 0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 -0.1269192 0.1799957), wk = 0.0185185 k( 35) = ( -0.5000000 0.0450332 0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 0.0450332 0.1799957), wk = 0.0185185 k( 37) = ( -0.5000000 0.2169855 0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 0.2169855 0.1799957), wk = 0.0185185 k( 39) = ( -0.5000000 -0.6427762 0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.6427762 0.1799957), wk = 0.0185185 k( 41) = ( 0.0000000 -0.1719523 0.1799957), wk = 0.0185185 k( 42) = ( 0.0000000 -0.3439047 0.1799957), wk = 0.0185185 k( 43) = ( -0.1666667 -0.0423064 0.1799957), wk = 0.0185185 k( 44) = ( -0.1666667 -0.2142587 0.1799957), wk = 0.0185185 k( 45) = ( -0.1666667 -0.3862111 0.1799957), wk = 0.0185185 k( 46) = ( -0.1666667 0.4735506 0.1799957), wk = 0.0185185 k( 47) = ( -0.1666667 0.3015983 0.1799957), wk = 0.0185185 k( 48) = ( -0.1666667 0.1296460 0.1799957), wk = 0.0185185 k( 49) = ( -0.3333333 -0.0846128 0.1799957), wk = 0.0185185 k( 50) = ( -0.3333333 -0.2565651 0.1799957), wk = 0.0185185 k( 51) = ( -0.3333333 -0.4285175 0.1799957), wk = 0.0185185 k( 52) = ( -0.3333333 0.4312443 0.1799957), wk = 0.0185185 k( 53) = ( -0.3333333 0.2592919 0.1799957), wk = 0.0185185 k( 54) = ( -0.3333333 0.0873396 0.1799957), wk = 0.0185185 k( 55) = ( 0.5000000 -0.0450332 0.1799957), wk = 0.0185185 k( 56) = ( 0.5000000 -0.2169855 0.1799957), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 9) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0185185 k( 11) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 13) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 15) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 17) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 19) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 21) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0185185 k( 23) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 27) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 29) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 31) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 35) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 37) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 39) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 k( 41) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.0185185 k( 42) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0185185 k( 43) = ( -0.1666667 0.0000000 0.3333333), wk = 0.0185185 k( 44) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 45) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 46) = ( -0.1666667 0.5000000 0.3333333), wk = 0.0185185 k( 47) = ( -0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 48) = ( -0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 49) = ( -0.3333333 0.0000000 0.3333333), wk = 0.0185185 k( 50) = ( -0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 51) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 52) = ( -0.3333333 0.5000000 0.3333333), wk = 0.0185185 k( 53) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 54) = ( -0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 55) = ( 0.5000000 -0.1666667 0.3333333), wk = 0.0185185 k( 56) = ( 0.5000000 -0.3333333 0.3333333), wk = 0.0185185 Dense grid: 63671 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 47315 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 368, 36) NL pseudopotentials 0.30 Mb ( 184, 108) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1771) G-vector shells 0.01 Mb ( 903) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 368, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.12 Mb ( 108, 2, 36) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 27.99853, renormalised to 28.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 11.8 secs total energy = -99.60037318 Ry Harris-Foulkes estimate = -99.80700098 Ry estimated scf accuracy < 0.48025325 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 2.0 total cpu time spent up to now is 17.7 secs total energy = -99.64634685 Ry Harris-Foulkes estimate = -99.65007574 Ry estimated scf accuracy < 0.01081026 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-05, avg # of iterations = 6.4 total cpu time spent up to now is 28.0 secs total energy = -99.64864787 Ry Harris-Foulkes estimate = -99.64919716 Ry estimated scf accuracy < 0.00115240 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-06, avg # of iterations = 2.7 total cpu time spent up to now is 35.0 secs total energy = -99.64892505 Ry Harris-Foulkes estimate = -99.64898618 Ry estimated scf accuracy < 0.00016093 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-07, avg # of iterations = 2.0 total cpu time spent up to now is 41.3 secs total energy = -99.64896203 Ry Harris-Foulkes estimate = -99.64896492 Ry estimated scf accuracy < 0.00000985 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-08, avg # of iterations = 2.0 total cpu time spent up to now is 47.9 secs total energy = -99.64896434 Ry Harris-Foulkes estimate = -99.64896454 Ry estimated scf accuracy < 0.00000055 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-09, avg # of iterations = 2.0 total cpu time spent up to now is 54.3 secs total energy = -99.64896446 Ry Harris-Foulkes estimate = -99.64896444 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-11, avg # of iterations = 2.4 total cpu time spent up to now is 61.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5923 PWs) bands (ev): -14.6569 -14.6569 -14.5480 -14.5480 -9.5335 -9.5335 -9.2859 -9.2859 -3.9283 -3.9283 -3.7637 -3.7637 -3.4896 -3.4896 -3.2514 -3.2514 -3.1990 -3.1990 -3.1228 -3.1228 -2.0096 -2.0096 -1.9361 -1.9361 -1.8106 -1.8106 -1.5867 -1.5867 4.1933 4.1933 5.1095 5.1095 5.5642 5.5642 6.3195 6.3195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1800 ( 5938 PWs) bands (ev): -14.6304 -14.6304 -14.5760 -14.5760 -9.4716 -9.4716 -9.3478 -9.3478 -3.9007 -3.9007 -3.8166 -3.8166 -3.4048 -3.4048 -3.2673 -3.2673 -3.2038 -3.2038 -3.1674 -3.1674 -1.9868 -1.9868 -1.9413 -1.9413 -1.7566 -1.7566 -1.6447 -1.6447 4.1281 4.1281 4.4455 4.4455 6.2457 6.2457 6.5227 6.5227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1720-0.0000 ( 5926 PWs) bands (ev): -14.6375 -14.6374 -14.5424 -14.5424 -9.4959 -9.4957 -9.2981 -9.2973 -4.1810 -4.1448 -3.7485 -3.7010 -3.4831 -3.4623 -3.4235 -3.3912 -3.2828 -3.2199 -3.1913 -3.1669 -1.9080 -1.8969 -1.8696 -1.8404 -1.8100 -1.7932 -1.5912 -1.5895 3.9672 3.9728 5.0833 5.0877 5.9326 5.9442 6.3239 6.3300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1720 0.1800 ( 5922 PWs) bands (ev): -14.6143 -14.6142 -14.5668 -14.5667 -9.4469 -9.4465 -9.3480 -9.3474 -4.0789 -4.0530 -3.8005 -3.7831 -3.5498 -3.5100 -3.3624 -3.3090 -3.2857 -3.2709 -3.2094 -3.1882 -1.9269 -1.9062 -1.8673 -1.8611 -1.7611 -1.7380 -1.6386 -1.6257 4.0807 4.0868 4.5942 4.6033 6.2969 6.3046 6.4851 6.4879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3439-0.0000 ( 5898 PWs) bands (ev): -14.5936 -14.5935 -14.5356 -14.5356 -9.4161 -9.4155 -9.3244 -9.3231 -4.4398 -4.4127 -4.0787 -4.0480 -3.5818 -3.5503 -3.3621 -3.3335 -3.3116 -3.3065 -3.2125 -3.2079 -1.9262 -1.9206 -1.7162 -1.7152 -1.6763 -1.6648 -1.6201 -1.6083 3.8695 3.8763 4.9914 4.9938 5.6949 5.7011 6.5021 6.5072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3439 0.1800 ( 5918 PWs) bands (ev): -14.5792 -14.5791 -14.5502 -14.5502 -9.3955 -9.3952 -9.3498 -9.3489 -4.2683 -4.2447 -3.9480 -3.9395 -3.7372 -3.7288 -3.5432 -3.4820 -3.3180 -3.2926 -3.2482 -3.2356 -1.9181 -1.8654 -1.8371 -1.7873 -1.6471 -1.6187 -1.5677 -1.5375 4.1566 4.1675 4.7315 4.7455 6.0081 6.0213 6.4335 6.4394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5159 0.0000 ( 5896 PWs) bands (ev): -14.5630 -14.5630 -14.5405 -14.5405 -9.3692 -9.3692 -9.3422 -9.3422 -4.4982 -4.4982 -4.2937 -4.2937 -3.6185 -3.6185 -3.3363 -3.3363 -3.2639 -3.2639 -3.2210 -3.2210 -1.9608 -1.9608 -1.6982 -1.6982 -1.6163 -1.6163 -1.5887 -1.5887 3.9441 3.9441 4.8864 4.8864 5.4988 5.4988 6.4625 6.4625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5159 0.1800 ( 5934 PWs) bands (ev): -14.5573 -14.5572 -14.5461 -14.5460 -9.3668 -9.3665 -9.3534 -9.3531 -4.2891 -4.2814 -4.1650 -4.1472 -3.7289 -3.6933 -3.6203 -3.6191 -3.3313 -3.2959 -3.2862 -3.2680 -1.9343 -1.8799 -1.8463 -1.7910 -1.5595 -1.5285 -1.5140 -1.4767 4.2426 4.2537 4.7231 4.7412 5.8320 5.8464 6.3588 6.3644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0423-0.0000 ( 5926 PWs) bands (ev): -14.6375 -14.6374 -14.5424 -14.5424 -9.4959 -9.4957 -9.2981 -9.2973 -4.1810 -4.1448 -3.7485 -3.7010 -3.4831 -3.4623 -3.4235 -3.3912 -3.2828 -3.2199 -3.1913 -3.1669 -1.9080 -1.8969 -1.8696 -1.8404 -1.8100 -1.7932 -1.5912 -1.5895 3.9672 3.9728 5.0833 5.0877 5.9326 5.9442 6.3239 6.3301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0423 0.1800 ( 5922 PWs) bands (ev): -14.6143 -14.6142 -14.5668 -14.5667 -9.4469 -9.4465 -9.3480 -9.3474 -4.0789 -4.0530 -3.8005 -3.7831 -3.5498 -3.5100 -3.3624 -3.3090 -3.2857 -3.2709 -3.2094 -3.1882 -1.9269 -1.9062 -1.8673 -1.8611 -1.7611 -1.7380 -1.6386 -1.6257 4.0807 4.0868 4.5942 4.6033 6.2969 6.3046 6.4851 6.4879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2143-0.0000 ( 5915 PWs) bands (ev): -14.6095 -14.6093 -14.5392 -14.5391 -9.4645 -9.4643 -9.3212 -9.3198 -4.3583 -4.3297 -3.8250 -3.7890 -3.6546 -3.6487 -3.3529 -3.3389 -3.3090 -3.3090 -3.2741 -3.2650 -1.9602 -1.9601 -1.7106 -1.7087 -1.6227 -1.6180 -1.4936 -1.4902 3.6673 3.6712 5.0945 5.0961 6.5029 6.5218 6.5272 6.5356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2143 0.1800 ( 5904 PWs) bands (ev): -14.5921 -14.5920 -14.5570 -14.5569 -9.4307 -9.4305 -9.3593 -9.3583 -4.1848 -4.1618 -3.7557 -3.7435 -3.6316 -3.6054 -3.5676 -3.5600 -3.4026 -3.4016 -3.2901 -3.2808 -1.8359 -1.8354 -1.7032 -1.6959 -1.6553 -1.6437 -1.5855 -1.5802 4.0091 4.0092 4.7421 4.7464 6.6357 6.6438 6.8003 6.8059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3862-0.0000 ( 5915 PWs) bands (ev): -14.5680 -14.5679 -14.5362 -14.5362 -9.3945 -9.3939 -9.3142 -9.3126 -4.4330 -4.4156 -4.1285 -4.1166 -3.8303 -3.8180 -3.4251 -3.4160 -3.3109 -3.2776 -3.2659 -3.2264 -2.0621 -2.0549 -1.7015 -1.6865 -1.5714 -1.5572 -1.4874 -1.4694 3.7620 3.7711 4.9299 4.9350 6.0441 6.0472 6.7521 6.7650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3862 0.1800 ( 5913 PWs) bands (ev): -14.5600 -14.5599 -14.5441 -14.5440 -9.3780 -9.3779 -9.3382 -9.3371 -4.2137 -4.1981 -3.9950 -3.9815 -3.7743 -3.7438 -3.6280 -3.6189 -3.5274 -3.5126 -3.4006 -3.3779 -1.9115 -1.8975 -1.6868 -1.6601 -1.6092 -1.6012 -1.5119 -1.4987 4.1248 4.1331 4.7474 4.7555 6.3030 6.3163 6.6451 6.6546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4736 0.0000 ( 5907 PWs) bands (ev): -14.5629 -14.5628 -14.5284 -14.5284 -9.3297 -9.3292 -9.3083 -9.3080 -4.4435 -4.4221 -4.2223 -4.1901 -3.8318 -3.8068 -3.4537 -3.4353 -3.3723 -3.3709 -3.2220 -3.1945 -2.0689 -2.0465 -1.8113 -1.7899 -1.6924 -1.6715 -1.5554 -1.5325 3.9389 3.9556 4.8273 4.8308 5.8375 5.8465 6.6551 6.6729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4736 0.1800 ( 5929 PWs) bands (ev): -14.5543 -14.5542 -14.5370 -14.5370 -9.3277 -9.3272 -9.3170 -9.3166 -4.2781 -4.2562 -4.0892 -4.0656 -3.8313 -3.8028 -3.6195 -3.5793 -3.4589 -3.4318 -3.4141 -3.4014 -1.9877 -1.9721 -1.7892 -1.7812 -1.6817 -1.6608 -1.5531 -1.5354 4.2014 4.2188 4.6836 4.6970 6.0556 6.0699 6.4617 6.4689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3016 0.0000 ( 5908 PWs) bands (ev): -14.5980 -14.5978 -14.5253 -14.5252 -9.3717 -9.3710 -9.2771 -9.2762 -4.3148 -4.2851 -3.9581 -3.9080 -3.7137 -3.6632 -3.5318 -3.5282 -3.4227 -3.4089 -3.1977 -3.1676 -1.9787 -1.9385 -1.9122 -1.9074 -1.8688 -1.8419 -1.6438 -1.6289 4.1222 4.1351 4.8355 4.8419 5.9978 6.0131 6.6345 6.6432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3016 0.1800 ( 5918 PWs) bands (ev): -14.5801 -14.5799 -14.5437 -14.5436 -9.3487 -9.3481 -9.3015 -9.3007 -4.2069 -4.1821 -3.9286 -3.8999 -3.7705 -3.7278 -3.5447 -3.4983 -3.4029 -3.3811 -3.3261 -3.3150 -2.0452 -2.0354 -1.9518 -1.9484 -1.7188 -1.6966 -1.6300 -1.6131 4.1908 4.2055 4.5612 4.5755 6.1978 6.2095 6.6165 6.6244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1296-0.0000 ( 5923 PWs) bands (ev): -14.6317 -14.6315 -14.5357 -14.5357 -9.4558 -9.4552 -9.2712 -9.2705 -4.0455 -4.0252 -3.8374 -3.8321 -3.5611 -3.5526 -3.4274 -3.4177 -3.3762 -3.3656 -3.1822 -3.1386 -2.0196 -2.0156 -1.9455 -1.9449 -1.7433 -1.7346 -1.7230 -1.7221 4.2355 4.2476 4.9298 4.9336 6.1116 6.1127 6.1910 6.1981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1296 0.1800 ( 5919 PWs) bands (ev): -14.6082 -14.6081 -14.5603 -14.5602 -9.4094 -9.4088 -9.3171 -9.3164 -4.0019 -3.9815 -3.8691 -3.8507 -3.5949 -3.5545 -3.4026 -3.3789 -3.3245 -3.3059 -3.2608 -3.2564 -2.0349 -2.0348 -1.9929 -1.9912 -1.7042 -1.7038 -1.6730 -1.6701 4.1902 4.1975 4.4735 4.4738 6.4322 6.4397 6.5098 6.5158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0846-0.0000 ( 5898 PWs) bands (ev): -14.5936 -14.5935 -14.5356 -14.5356 -9.4161 -9.4155 -9.3244 -9.3231 -4.4398 -4.4127 -4.0787 -4.0480 -3.5818 -3.5503 -3.3621 -3.3335 -3.3116 -3.3065 -3.2125 -3.2079 -1.9262 -1.9206 -1.7162 -1.7152 -1.6763 -1.6648 -1.6201 -1.6083 3.8695 3.8763 4.9914 4.9938 5.6949 5.7011 6.5021 6.5072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0846 0.1800 ( 5918 PWs) bands (ev): -14.5792 -14.5791 -14.5502 -14.5502 -9.3955 -9.3952 -9.3498 -9.3489 -4.2683 -4.2447 -3.9480 -3.9395 -3.7372 -3.7288 -3.5432 -3.4820 -3.3180 -3.2926 -3.2482 -3.2356 -1.9181 -1.8654 -1.8371 -1.7873 -1.6471 -1.6187 -1.5677 -1.5375 4.1566 4.1675 4.7315 4.7455 6.0081 6.0213 6.4335 6.4394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2566-0.0000 ( 5915 PWs) bands (ev): -14.5680 -14.5679 -14.5362 -14.5362 -9.3945 -9.3939 -9.3142 -9.3126 -4.4330 -4.4156 -4.1285 -4.1166 -3.8303 -3.8180 -3.4251 -3.4160 -3.3109 -3.2776 -3.2659 -3.2264 -2.0621 -2.0549 -1.7015 -1.6865 -1.5714 -1.5572 -1.4874 -1.4694 3.7620 3.7711 4.9299 4.9350 6.0441 6.0473 6.7523 6.7651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2566 0.1800 ( 5913 PWs) bands (ev): -14.5600 -14.5599 -14.5441 -14.5440 -9.3780 -9.3779 -9.3382 -9.3371 -4.2137 -4.1981 -3.9950 -3.9815 -3.7743 -3.7438 -3.6280 -3.6189 -3.5274 -3.5126 -3.4006 -3.3779 -1.9115 -1.8975 -1.6868 -1.6601 -1.6092 -1.6012 -1.5119 -1.4987 4.1248 4.1331 4.7474 4.7555 6.3030 6.3163 6.6451 6.6546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4285-0.0000 ( 5910 PWs) bands (ev): -14.5488 -14.5488 -14.5240 -14.5240 -9.3209 -9.3206 -9.2606 -9.2595 -4.2745 -4.2679 -4.2304 -4.2126 -4.0620 -4.0490 -3.6451 -3.6428 -3.4305 -3.4076 -3.2109 -3.1807 -2.2104 -2.2104 -1.8888 -1.8712 -1.6672 -1.6548 -1.3881 -1.3876 3.8522 3.8693 4.7675 4.7720 6.4708 6.4956 6.5521 6.5603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4285 0.1800 ( 5934 PWs) bands (ev): -14.5425 -14.5425 -14.5301 -14.5301 -9.3091 -9.3091 -9.2793 -9.2785 -4.1291 -4.1229 -4.0471 -4.0292 -3.9212 -3.9046 -3.8247 -3.8231 -3.6085 -3.5882 -3.5006 -3.4775 -1.9651 -1.9644 -1.7959 -1.7899 -1.6906 -1.6862 -1.5551 -1.5540 4.1457 4.1602 4.6693 4.6734 6.3561 6.3570 6.6054 6.6215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4312 0.0000 ( 5924 PWs) bands (ev): -14.5585 -14.5585 -14.5082 -14.5082 -9.2466 -9.2459 -9.2374 -9.2370 -4.4005 -4.3919 -4.0343 -4.0250 -3.9869 -3.9690 -3.7028 -3.6852 -3.5903 -3.5858 -3.1915 -3.1759 -2.2513 -2.2383 -2.0811 -2.0668 -1.9028 -1.8945 -1.4025 -1.3982 4.1316 4.1411 4.6466 4.6560 6.2876 6.3165 6.4255 6.4402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4312 0.1800 ( 5935 PWs) bands (ev): -14.5460 -14.5460 -14.5209 -14.5208 -9.2459 -9.2454 -9.2411 -9.2407 -4.2861 -4.2776 -4.0337 -4.0163 -3.8953 -3.8613 -3.7678 -3.7602 -3.6732 -3.6632 -3.3960 -3.3838 -2.0980 -2.0926 -1.9419 -1.9377 -1.8965 -1.8937 -1.5584 -1.5551 4.1304 4.1407 4.4566 4.4668 6.2598 6.2682 6.6153 6.6263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2593-0.0000 ( 5920 PWs) bands (ev): -14.5809 -14.5807 -14.5112 -14.5112 -9.2897 -9.2891 -9.2298 -9.2291 -4.3123 -4.3028 -3.9074 -3.8990 -3.7982 -3.7786 -3.6866 -3.6853 -3.6502 -3.6325 -3.1923 -3.1697 -2.1420 -2.1187 -2.0852 -2.0660 -2.0232 -2.0199 -1.4985 -1.4921 4.3725 4.3823 4.6224 4.6251 6.2670 6.2749 6.3818 6.3956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2593 0.1800 ( 5933 PWs) bands (ev): -14.5637 -14.5636 -14.5289 -14.5288 -9.2749 -9.2742 -9.2449 -9.2442 -4.2249 -4.2131 -3.9841 -3.9612 -3.7791 -3.7451 -3.7177 -3.7006 -3.5833 -3.5572 -3.3636 -3.3475 -2.1615 -2.1607 -2.0647 -2.0608 -1.8190 -1.8184 -1.5799 -1.5762 4.2135 4.2204 4.3195 4.3211 6.5946 6.5949 6.6334 6.6450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0873-0.0000 ( 5908 PWs) bands (ev): -14.5980 -14.5978 -14.5253 -14.5252 -9.3717 -9.3710 -9.2771 -9.2762 -4.3148 -4.2851 -3.9581 -3.9080 -3.7137 -3.6632 -3.5318 -3.5282 -3.4227 -3.4089 -3.1977 -3.1676 -1.9787 -1.9385 -1.9122 -1.9074 -1.8688 -1.8419 -1.6438 -1.6289 4.1222 4.1351 4.8355 4.8419 5.9978 6.0131 6.6345 6.6432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0873 0.1800 ( 5918 PWs) bands (ev): -14.5801 -14.5799 -14.5437 -14.5436 -9.3487 -9.3481 -9.3015 -9.3007 -4.2069 -4.1821 -3.9286 -3.8999 -3.7705 -3.7278 -3.5447 -3.4984 -3.4029 -3.3811 -3.3261 -3.3150 -2.0452 -2.0354 -1.9518 -1.9484 -1.7188 -1.6966 -1.6300 -1.6131 4.1908 4.2054 4.5612 4.5756 6.1978 6.2095 6.6165 6.6243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1269 0.0000 ( 5896 PWs) bands (ev): -14.5630 -14.5630 -14.5405 -14.5405 -9.3692 -9.3692 -9.3422 -9.3422 -4.4982 -4.4982 -4.2937 -4.2937 -3.6185 -3.6185 -3.3363 -3.3363 -3.2639 -3.2639 -3.2210 -3.2210 -1.9608 -1.9608 -1.6982 -1.6982 -1.6163 -1.6163 -1.5887 -1.5887 3.9441 3.9441 4.8864 4.8864 5.4988 5.4988 6.4625 6.4625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1269 0.1800 ( 5934 PWs) bands (ev): -14.5573 -14.5572 -14.5461 -14.5460 -9.3668 -9.3665 -9.3534 -9.3531 -4.2891 -4.2814 -4.1650 -4.1472 -3.7289 -3.6933 -3.6203 -3.6191 -3.3313 -3.2959 -3.2862 -3.2680 -1.9343 -1.8799 -1.8463 -1.7910 -1.5595 -1.5285 -1.5140 -1.4767 4.2426 4.2537 4.7231 4.7412 5.8320 5.8464 6.3588 6.3644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0450 0.0000 ( 5907 PWs) bands (ev): -14.5629 -14.5628 -14.5284 -14.5284 -9.3297 -9.3292 -9.3083 -9.3080 -4.4435 -4.4221 -4.2223 -4.1901 -3.8318 -3.8068 -3.4537 -3.4353 -3.3723 -3.3709 -3.2220 -3.1945 -2.0689 -2.0465 -1.8113 -1.7899 -1.6924 -1.6715 -1.5554 -1.5325 3.9389 3.9556 4.8273 4.8308 5.8375 5.8465 6.6552 6.6729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0450 0.1800 ( 5929 PWs) bands (ev): -14.5543 -14.5542 -14.5370 -14.5370 -9.3277 -9.3272 -9.3170 -9.3166 -4.2781 -4.2562 -4.0892 -4.0656 -3.8313 -3.8028 -3.6195 -3.5793 -3.4589 -3.4318 -3.4141 -3.4014 -1.9877 -1.9721 -1.7892 -1.7812 -1.6817 -1.6608 -1.5531 -1.5354 4.2014 4.2188 4.6836 4.6970 6.0556 6.0699 6.4617 6.4689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2170 0.0000 ( 5924 PWs) bands (ev): -14.5585 -14.5585 -14.5082 -14.5082 -9.2466 -9.2459 -9.2374 -9.2370 -4.4005 -4.3919 -4.0343 -4.0250 -3.9869 -3.9690 -3.7028 -3.6852 -3.5903 -3.5858 -3.1915 -3.1759 -2.2513 -2.2383 -2.0811 -2.0668 -1.9028 -1.8945 -1.4025 -1.3982 4.1316 4.1411 4.6466 4.6560 6.2876 6.3165 6.4255 6.4402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2170 0.1800 ( 5935 PWs) bands (ev): -14.5460 -14.5460 -14.5209 -14.5208 -9.2459 -9.2454 -9.2411 -9.2407 -4.2861 -4.2776 -4.0337 -4.0163 -3.8953 -3.8613 -3.7678 -3.7602 -3.6732 -3.6632 -3.3960 -3.3838 -2.0980 -2.0926 -1.9419 -1.9377 -1.8965 -1.8937 -1.5584 -1.5551 4.1304 4.1407 4.4566 4.4668 6.2598 6.2682 6.6153 6.6264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6428 0.0000 ( 5910 PWs) bands (ev): -14.5554 -14.5554 -14.4990 -14.4990 -9.2023 -9.2023 -9.2004 -9.2004 -4.4783 -4.4783 -3.9671 -3.9671 -3.8860 -3.8860 -3.7974 -3.7974 -3.6883 -3.6883 -3.1855 -3.1855 -2.3414 -2.3414 -2.2195 -2.2195 -2.0293 -2.0293 -1.3458 -1.3458 4.4284 4.4284 4.4791 4.4791 5.9667 5.9667 6.3139 6.3139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6428 0.1800 ( 5914 PWs) bands (ev): -14.5414 -14.5414 -14.5132 -14.5132 -9.2025 -9.2025 -9.2015 -9.2015 -4.3556 -4.3556 -4.0509 -4.0509 -3.9042 -3.9042 -3.8068 -3.8068 -3.6829 -3.6829 -3.3592 -3.3592 -2.1445 -2.1445 -2.0617 -2.0617 -2.0102 -2.0102 -1.5523 -1.5523 4.1769 4.1769 4.1988 4.1988 6.3707 6.3707 6.6170 6.6170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1720 0.1800 ( 5922 PWs) bands (ev): -14.6143 -14.6142 -14.5668 -14.5667 -9.4469 -9.4465 -9.3480 -9.3474 -4.0789 -4.0531 -3.8005 -3.7830 -3.5498 -3.5100 -3.3625 -3.3090 -3.2857 -3.2709 -3.2094 -3.1882 -1.9269 -1.9062 -1.8673 -1.8611 -1.7611 -1.7380 -1.6386 -1.6257 4.0807 4.0868 4.5942 4.6032 6.2969 6.3046 6.4851 6.4879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3439 0.1800 ( 5918 PWs) bands (ev): -14.5792 -14.5791 -14.5502 -14.5502 -9.3955 -9.3953 -9.3498 -9.3489 -4.2683 -4.2447 -3.9480 -3.9395 -3.7371 -3.7287 -3.5433 -3.4821 -3.3180 -3.2926 -3.2482 -3.2356 -1.9181 -1.8654 -1.8371 -1.7873 -1.6471 -1.6187 -1.5677 -1.5375 4.1566 4.1675 4.7314 4.7455 6.0081 6.0213 6.4335 6.4394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.0423 0.1800 ( 5922 PWs) bands (ev): -14.6143 -14.6142 -14.5668 -14.5667 -9.4469 -9.4465 -9.3480 -9.3474 -4.0789 -4.0531 -3.8005 -3.7830 -3.5498 -3.5100 -3.3625 -3.3090 -3.2857 -3.2709 -3.2094 -3.1882 -1.9269 -1.9062 -1.8673 -1.8611 -1.7611 -1.7380 -1.6386 -1.6257 4.0807 4.0868 4.5942 4.6032 6.2969 6.3046 6.4850 6.4879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.2143 0.1800 ( 5904 PWs) bands (ev): -14.5921 -14.5920 -14.5570 -14.5569 -9.4307 -9.4305 -9.3593 -9.3583 -4.1848 -4.1618 -3.7557 -3.7434 -3.6316 -3.6054 -3.5676 -3.5600 -3.4026 -3.4016 -3.2902 -3.2808 -1.8359 -1.8354 -1.7033 -1.6959 -1.6553 -1.6437 -1.5855 -1.5802 4.0091 4.0092 4.7421 4.7464 6.6360 6.6433 6.7971 6.8035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3862 0.1800 ( 5913 PWs) bands (ev): -14.5600 -14.5599 -14.5441 -14.5440 -9.3780 -9.3779 -9.3382 -9.3371 -4.2137 -4.1981 -3.9950 -3.9815 -3.7743 -3.7438 -3.6280 -3.6189 -3.5274 -3.5126 -3.4006 -3.3780 -1.9115 -1.8975 -1.6868 -1.6601 -1.6092 -1.6012 -1.5119 -1.4987 4.1248 4.1331 4.7474 4.7555 6.3030 6.3163 6.6451 6.6546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4736 0.1800 ( 5929 PWs) bands (ev): -14.5543 -14.5542 -14.5370 -14.5370 -9.3277 -9.3272 -9.3170 -9.3166 -4.2781 -4.2562 -4.0892 -4.0656 -3.8313 -3.8028 -3.6195 -3.5793 -3.4589 -3.4318 -3.4141 -3.4014 -1.9877 -1.9721 -1.7892 -1.7812 -1.6817 -1.6608 -1.5531 -1.5354 4.2014 4.2188 4.6836 4.6970 6.0556 6.0699 6.4617 6.4689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3016 0.1800 ( 5918 PWs) bands (ev): -14.5801 -14.5799 -14.5437 -14.5436 -9.3487 -9.3481 -9.3015 -9.3007 -4.2069 -4.1821 -3.9286 -3.8999 -3.7705 -3.7278 -3.5447 -3.4984 -3.4029 -3.3811 -3.3261 -3.3150 -2.0452 -2.0354 -1.9518 -1.9484 -1.7188 -1.6966 -1.6300 -1.6131 4.1908 4.2054 4.5612 4.5756 6.1978 6.2095 6.6165 6.6243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1296 0.1800 ( 5919 PWs) bands (ev): -14.6082 -14.6081 -14.5603 -14.5602 -9.4094 -9.4088 -9.3171 -9.3164 -4.0019 -3.9815 -3.8691 -3.8507 -3.5949 -3.5545 -3.4026 -3.3789 -3.3245 -3.3059 -3.2608 -3.2564 -2.0349 -2.0348 -1.9929 -1.9912 -1.7042 -1.7038 -1.6730 -1.6701 4.1902 4.1975 4.4735 4.4738 6.4322 6.4397 6.5098 6.5158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.0846 0.1800 ( 5918 PWs) bands (ev): -14.5792 -14.5791 -14.5502 -14.5502 -9.3955 -9.3953 -9.3498 -9.3489 -4.2683 -4.2447 -3.9480 -3.9395 -3.7371 -3.7287 -3.5433 -3.4821 -3.3180 -3.2926 -3.2482 -3.2356 -1.9181 -1.8654 -1.8371 -1.7873 -1.6471 -1.6187 -1.5677 -1.5375 4.1566 4.1675 4.7314 4.7455 6.0081 6.0213 6.4335 6.4394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.2566 0.1800 ( 5913 PWs) bands (ev): -14.5600 -14.5599 -14.5441 -14.5440 -9.3780 -9.3779 -9.3382 -9.3371 -4.2137 -4.1981 -3.9950 -3.9815 -3.7743 -3.7438 -3.6280 -3.6189 -3.5274 -3.5126 -3.4006 -3.3780 -1.9115 -1.8975 -1.6868 -1.6601 -1.6092 -1.6012 -1.5119 -1.4987 4.1248 4.1331 4.7474 4.7555 6.3030 6.3163 6.6451 6.6546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.4285 0.1800 ( 5934 PWs) bands (ev): -14.5425 -14.5425 -14.5301 -14.5301 -9.3091 -9.3091 -9.2793 -9.2785 -4.1291 -4.1229 -4.0471 -4.0292 -3.9212 -3.9046 -3.8247 -3.8231 -3.6085 -3.5882 -3.5006 -3.4775 -1.9651 -1.9644 -1.7959 -1.7899 -1.6906 -1.6862 -1.5551 -1.5540 4.1457 4.1601 4.6693 4.6734 6.3561 6.3570 6.6053 6.6216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.4312 0.1800 ( 5935 PWs) bands (ev): -14.5460 -14.5460 -14.5209 -14.5208 -9.2459 -9.2454 -9.2411 -9.2407 -4.2861 -4.2776 -4.0337 -4.0163 -3.8953 -3.8613 -3.7679 -3.7603 -3.6732 -3.6632 -3.3960 -3.3838 -2.0980 -2.0926 -1.9419 -1.9377 -1.8965 -1.8938 -1.5584 -1.5551 4.1304 4.1406 4.4566 4.4668 6.2598 6.2682 6.6153 6.6263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.2593 0.1800 ( 5933 PWs) bands (ev): -14.5637 -14.5636 -14.5289 -14.5288 -9.2749 -9.2742 -9.2449 -9.2442 -4.2249 -4.2131 -3.9841 -3.9612 -3.7791 -3.7451 -3.7177 -3.7006 -3.5833 -3.5572 -3.3636 -3.3475 -2.1615 -2.1607 -2.0647 -2.0608 -1.8190 -1.8184 -1.5799 -1.5762 4.2135 4.2204 4.3195 4.3211 6.5946 6.5949 6.6334 6.6450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.0873 0.1800 ( 5918 PWs) bands (ev): -14.5801 -14.5799 -14.5437 -14.5436 -9.3487 -9.3481 -9.3015 -9.3007 -4.2069 -4.1821 -3.9286 -3.8999 -3.7705 -3.7278 -3.5447 -3.4983 -3.4029 -3.3811 -3.3261 -3.3150 -2.0452 -2.0354 -1.9518 -1.9484 -1.7188 -1.6966 -1.6300 -1.6131 4.1908 4.2055 4.5612 4.5755 6.1978 6.2095 6.6165 6.6244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.0450 0.1800 ( 5929 PWs) bands (ev): -14.5543 -14.5542 -14.5370 -14.5370 -9.3277 -9.3272 -9.3170 -9.3166 -4.2781 -4.2562 -4.0892 -4.0656 -3.8313 -3.8028 -3.6195 -3.5793 -3.4589 -3.4318 -3.4141 -3.4014 -1.9877 -1.9721 -1.7892 -1.7812 -1.6817 -1.6608 -1.5531 -1.5354 4.2014 4.2188 4.6836 4.6970 6.0556 6.0699 6.4617 6.4689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.2170 0.1800 ( 5935 PWs) bands (ev): -14.5460 -14.5460 -14.5209 -14.5208 -9.2459 -9.2454 -9.2411 -9.2407 -4.2861 -4.2776 -4.0337 -4.0163 -3.8953 -3.8613 -3.7679 -3.7603 -3.6732 -3.6632 -3.3960 -3.3838 -2.0980 -2.0926 -1.9419 -1.9377 -1.8965 -1.8938 -1.5584 -1.5551 4.1304 4.1406 4.4566 4.4668 6.2598 6.2682 6.6153 6.6263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.4538 ev ! total energy = -99.64896447 Ry Harris-Foulkes estimate = -99.64896447 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -23.81079363 Ry hartree contribution = 20.52663201 Ry xc contribution = -39.51747706 Ry ewald contribution = -56.84732579 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file GeH3Cl.save init_run : 4.92s CPU 2.61s WALL ( 1 calls) electrons : 110.26s CPU 57.18s WALL ( 1 calls) Called by init_run: wfcinit : 4.12s CPU 2.16s WALL ( 1 calls) potinit : 0.16s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 91.96s CPU 47.61s WALL ( 8 calls) sum_band : 16.85s CPU 8.74s WALL ( 8 calls) v_of_rho : 0.09s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.08s CPU 0.04s WALL ( 9 calls) newd : 1.39s CPU 0.78s WALL ( 9 calls) mix_rho : 0.06s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.19s WALL ( 952 calls) cegterg : 88.35s CPU 45.76s WALL ( 448 calls) Called by sum_band: sum_band:bec : 3.42s CPU 1.74s WALL ( 448 calls) addusdens : 0.49s CPU 0.31s WALL ( 8 calls) Called by *egterg: h_psi : 61.45s CPU 32.09s WALL ( 1767 calls) s_psi : 2.76s CPU 1.42s WALL ( 1767 calls) g_psi : 0.12s CPU 0.06s WALL ( 1263 calls) cdiaghg : 19.43s CPU 9.95s WALL ( 1711 calls) cegterg:over : 2.74s CPU 1.36s WALL ( 1263 calls) cegterg:upda : 2.50s CPU 1.27s WALL ( 1263 calls) cegterg:last : 0.79s CPU 0.39s WALL ( 448 calls) cdiaghg:chol : 1.14s CPU 0.58s WALL ( 1711 calls) cdiaghg:inve : 0.36s CPU 0.24s WALL ( 1711 calls) cdiaghg:para : 1.14s CPU 0.54s WALL ( 3422 calls) Called by h_psi: h_psi:vloc : 54.59s CPU 28.51s WALL ( 1767 calls) h_psi:vnl : 6.70s CPU 3.51s WALL ( 1767 calls) add_vuspsi : 3.73s CPU 1.88s WALL ( 1767 calls) General routines calbec : 3.91s CPU 2.12s WALL ( 2215 calls) fft : 0.25s CPU 0.11s WALL ( 263 calls) ffts : 0.03s CPU 0.02s WALL ( 68 calls) fftw : 62.51s CPU 32.60s WALL ( 216700 calls) interpolate : 0.10s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 20.30s CPU 10.60s WALL ( 217031 calls) PWSCF : 1m59.05s CPU 1m 5.74s WALL This run was terminated on: 15:42: 2 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=