Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:45:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 32 9 1560 925 149 Max 47 33 10 1564 946 154 Sum 3323 2355 699 112419 67327 10939 bravais-lattice index = 14 lattice parameter (alat) = 13.4308 a.u. unit-cell volume = 1596.4035 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 259.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.430787 celldm(2)= 1.000000 celldm(3)= 0.796649 celldm(4)= 0.200197 celldm(5)= 0.200197 celldm(6)= -0.447069 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.447069 0.894499 0.000000 ) a(3) = ( 0.159487 0.258009 0.736645 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.499798 -0.391558 ) b(2) = ( 0.000000 1.117944 -0.391558 ) b(3) = ( 0.000000 0.000000 1.357506 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Se 6.00 78.96000 Se( 1.00) Rb 9.00 85.46780 Rb( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2715012), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5430024), wk = 0.0250000 k( 4) = ( 0.0000000 0.2794859 -0.0978894), wk = 0.0250000 k( 5) = ( 0.0000000 0.2794859 0.1736118), wk = 0.0250000 k( 6) = ( 0.0000000 0.2794859 0.4451130), wk = 0.0250000 k( 7) = ( 0.0000000 0.2794859 -0.6408918), wk = 0.0250000 k( 8) = ( 0.0000000 0.2794859 -0.3693906), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5589718 0.1957788), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5589718 0.4672800), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5589718 0.7387812), wk = 0.0250000 k( 12) = ( 0.2500000 0.1249495 -0.0978894), wk = 0.0250000 k( 13) = ( 0.2500000 0.1249495 0.1736118), wk = 0.0250000 k( 14) = ( 0.2500000 0.1249495 0.4451130), wk = 0.0250000 k( 15) = ( 0.2500000 0.1249495 -0.6408918), wk = 0.0250000 k( 16) = ( 0.2500000 0.1249495 -0.3693906), wk = 0.0250000 k( 17) = ( 0.2500000 0.4044354 -0.1957788), wk = 0.0250000 k( 18) = ( 0.2500000 0.4044354 0.0757224), wk = 0.0250000 k( 19) = ( 0.2500000 0.4044354 0.3472236), wk = 0.0250000 k( 20) = ( 0.2500000 0.4044354 -0.7387812), wk = 0.0250000 k( 21) = ( 0.2500000 0.4044354 -0.4672800), wk = 0.0250000 k( 22) = ( 0.2500000 -0.4340223 0.0978894), wk = 0.0250000 k( 23) = ( 0.2500000 -0.4340223 0.3693906), wk = 0.0250000 k( 24) = ( 0.2500000 -0.4340223 0.6408918), wk = 0.0250000 k( 25) = ( 0.2500000 -0.4340223 -0.4451130), wk = 0.0250000 k( 26) = ( 0.2500000 -0.4340223 -0.1736118), wk = 0.0250000 k( 27) = ( 0.2500000 -0.1545364 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.1545364 0.2715012), wk = 0.0250000 k( 29) = ( 0.2500000 -0.1545364 0.5430024), wk = 0.0250000 k( 30) = ( 0.2500000 -0.1545364 -0.5430024), wk = 0.0250000 k( 31) = ( 0.2500000 -0.1545364 -0.2715012), wk = 0.0250000 k( 32) = ( -0.5000000 -0.2498989 0.1957788), wk = 0.0125000 k( 33) = ( -0.5000000 -0.2498989 0.4672800), wk = 0.0250000 k( 34) = ( -0.5000000 -0.2498989 0.7387812), wk = 0.0250000 k( 35) = ( -0.5000000 0.0295870 0.0978894), wk = 0.0250000 k( 36) = ( -0.5000000 0.0295870 0.3693906), wk = 0.0250000 k( 37) = ( -0.5000000 0.0295870 0.6408918), wk = 0.0250000 k( 38) = ( -0.5000000 0.0295870 -0.4451130), wk = 0.0250000 k( 39) = ( -0.5000000 0.0295870 -0.1736118), wk = 0.0250000 k( 40) = ( -0.5000000 -0.8088708 0.3915577), wk = 0.0125000 k( 41) = ( -0.5000000 -0.8088708 0.6630589), wk = 0.0250000 k( 42) = ( -0.5000000 -0.8088708 0.9345601), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 -0.0000000 0.2000000), wk = 0.0250000 k( 34) = ( -0.5000000 -0.0000000 0.4000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 112419 G-vectors FFT dimensions: ( 72, 72, 60) Smooth grid: 67327 G-vectors FFT dimensions: ( 60, 60, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 244, 70) NL pseudopotentials 0.36 Mb ( 122, 192) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1561) G-vector shells 0.01 Mb ( 1561) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 244, 280) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.41 Mb ( 192, 2, 70) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 57.95293, renormalised to 58.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 55.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 4.2 total cpu time spent up to now is 32.1 secs total energy = -324.38790168 Ry Harris-Foulkes estimate = -324.50705469 Ry estimated scf accuracy < 0.18796893 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-04, avg # of iterations = 3.8 total cpu time spent up to now is 45.1 secs total energy = -324.25208897 Ry Harris-Foulkes estimate = -324.54333865 Ry estimated scf accuracy < 0.98677037 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-04, avg # of iterations = 3.1 total cpu time spent up to now is 57.8 secs total energy = -324.29385992 Ry Harris-Foulkes estimate = -324.58571053 Ry estimated scf accuracy < 2.31980260 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-04, avg # of iterations = 2.2 total cpu time spent up to now is 68.4 secs total energy = -324.45301710 Ry Harris-Foulkes estimate = -324.45510794 Ry estimated scf accuracy < 0.01400412 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-05, avg # of iterations = 3.5 total cpu time spent up to now is 79.4 secs total energy = -324.45436463 Ry Harris-Foulkes estimate = -324.45458429 Ry estimated scf accuracy < 0.00170117 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 4.3 total cpu time spent up to now is 90.3 secs total energy = -324.45447436 Ry Harris-Foulkes estimate = -324.45448505 Ry estimated scf accuracy < 0.00008423 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 3.0 total cpu time spent up to now is 102.1 secs total energy = -324.45449183 Ry Harris-Foulkes estimate = -324.45449296 Ry estimated scf accuracy < 0.00000416 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-09, avg # of iterations = 2.5 total cpu time spent up to now is 112.5 secs total energy = -324.45449243 Ry Harris-Foulkes estimate = -324.45449264 Ry estimated scf accuracy < 0.00000110 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 2.0 total cpu time spent up to now is 122.9 secs total energy = -324.45449252 Ry Harris-Foulkes estimate = -324.45449259 Ry estimated scf accuracy < 0.00000023 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-10, avg # of iterations = 2.0 total cpu time spent up to now is 132.9 secs total energy = -324.45449256 Ry Harris-Foulkes estimate = -324.45449258 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 1.8 total cpu time spent up to now is 142.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8449 PWs) bands (ev): -22.0134 -22.0134 -21.9994 -21.9994 -8.2727 -8.2727 -7.6243 -7.6243 -7.5864 -7.5864 -7.5688 -7.5688 -6.7562 -6.7562 -6.6640 -6.6640 -5.9486 -5.9486 -5.8644 -5.8644 -5.8265 -5.8265 -5.7821 -5.7821 0.0344 0.0344 0.8666 0.8666 1.5582 1.5582 1.7506 1.7506 1.7646 1.7646 1.8088 1.8088 2.1142 2.1142 2.1754 2.1754 2.2004 2.2004 2.2753 2.2753 2.8904 2.8904 3.3978 3.3978 3.8993 3.8993 3.9725 3.9725 4.0010 4.0010 4.5402 4.5402 4.5953 4.5953 4.8920 4.8920 5.1507 5.1507 5.8127 5.8127 5.9871 5.9871 6.0558 6.0558 7.3349 7.3349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0248 0.0248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2715 ( 8408 PWs) bands (ev): -22.0119 -22.0119 -22.0006 -22.0006 -8.2334 -8.2334 -7.6890 -7.6890 -7.5853 -7.5853 -7.5570 -7.5570 -6.7435 -6.7435 -6.6769 -6.6769 -5.9315 -5.9315 -5.8754 -5.8754 -5.8253 -5.8253 -5.7923 -5.7923 0.1605 0.1605 0.8656 0.8656 1.4869 1.4869 1.6969 1.6969 1.8368 1.8368 1.8879 1.8879 1.9793 1.9793 2.0111 2.0111 2.2139 2.2139 2.4113 2.4113 2.8306 2.8306 3.3322 3.3322 3.4913 3.4913 3.9666 3.9666 4.3805 4.3805 4.5987 4.5987 4.6798 4.6798 4.9018 4.9018 5.2571 5.2571 5.6066 5.6066 5.8839 5.8839 5.9893 5.9893 8.0898 8.0898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5430 ( 8398 PWs) bands (ev): -22.0081 -22.0081 -22.0038 -22.0038 -8.0981 -8.0981 -7.8827 -7.8827 -7.5718 -7.5718 -7.5435 -7.5435 -6.7194 -6.7194 -6.6984 -6.6984 -5.9110 -5.9110 -5.8884 -5.8884 -5.8152 -5.8152 -5.7961 -5.7961 0.4237 0.4237 0.6814 0.6814 1.4668 1.4668 1.5085 1.5085 1.8254 1.8254 1.8461 1.8461 2.0408 2.0408 2.1240 2.1240 2.2362 2.2362 2.5324 2.5324 2.6973 2.6973 2.7679 2.7679 3.6757 3.6757 3.8537 3.8537 4.5780 4.5780 4.7220 4.7220 4.8556 4.8556 4.9955 4.9955 5.4439 5.4439 5.4836 5.4836 5.8810 5.8810 5.9226 5.9226 8.9918 8.9919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2690 0.2690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2795-0.0979 ( 8421 PWs) bands (ev): -22.0120 -22.0120 -22.0007 -22.0007 -8.2594 -8.2594 -7.6932 -7.6932 -7.5935 -7.5935 -7.5561 -7.5561 -6.7323 -6.7323 -6.6631 -6.6631 -5.9198 -5.9198 -5.8557 -5.8557 -5.8200 -5.8200 -5.7821 -5.7821 0.1856 0.1856 0.9081 0.9081 1.3927 1.3927 1.6012 1.6012 1.6929 1.6929 1.8976 1.8976 2.1028 2.1028 2.2224 2.2224 2.2491 2.2491 2.4235 2.4235 2.7566 2.7566 3.4516 3.4516 3.7384 3.7384 3.9699 3.9699 3.9780 3.9780 4.5462 4.5462 4.5959 4.5959 4.9616 4.9616 5.1662 5.1662 5.4478 5.4478 5.7803 5.7803 5.9922 5.9922 8.1420 8.1420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2795 0.1736 ( 8427 PWs) bands (ev): -22.0118 -22.0118 -22.0006 -22.0006 -8.2167 -8.2167 -7.7017 -7.7017 -7.6059 -7.6059 -7.5916 -7.5916 -6.7378 -6.7378 -6.6526 -6.6526 -5.9180 -5.9180 -5.8754 -5.8754 -5.8095 -5.8095 -5.7777 -5.7777 0.2528 0.2528 0.8171 0.8171 1.5103 1.5103 1.6403 1.6403 1.7755 1.7755 1.9075 1.9075 1.9527 1.9527 2.0431 2.0431 2.1225 2.1225 2.4697 2.4697 2.7687 2.7687 3.3160 3.3160 3.5207 3.5207 3.9608 3.9608 4.3817 4.3817 4.5742 4.5742 4.7080 4.7080 4.9058 4.9058 5.2725 5.2725 5.5730 5.5730 5.7959 5.7959 5.9718 5.9718 8.2269 8.2269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2795 0.4451 ( 8405 PWs) bands (ev): -22.0095 -22.0095 -22.0024 -22.0024 -8.1128 -8.1128 -7.8001 -7.8001 -7.6562 -7.6562 -7.5750 -7.5750 -6.7213 -6.7213 -6.6662 -6.6662 -5.9091 -5.9091 -5.8723 -5.8723 -5.8102 -5.8102 -5.7818 -5.7818 0.4666 0.4666 0.7469 0.7469 1.4808 1.4808 1.5528 1.5528 1.7033 1.7033 1.8363 1.8363 1.9452 1.9452 2.0757 2.0757 2.1935 2.1935 2.5319 2.5319 2.6961 2.6961 2.7993 2.7993 3.6720 3.6720 3.8550 3.8550 4.5994 4.5994 4.7377 4.7377 4.7744 4.7744 4.9961 4.9961 5.4239 5.4239 5.5754 5.5754 5.7597 5.7597 5.8754 5.8754 9.0196 9.0196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2795-0.6409 ( 8411 PWs) bands (ev): -22.0069 -22.0069 -22.0050 -22.0050 -8.0301 -8.0301 -7.9221 -7.9221 -7.6475 -7.6475 -7.5671 -7.5671 -6.7014 -6.7014 -6.6745 -6.6745 -5.8896 -5.8896 -5.8603 -5.8603 -5.8157 -5.8157 -5.7876 -5.7876 0.4796 0.4796 0.6861 0.6861 1.4051 1.4051 1.4200 1.4200 1.7870 1.7870 1.8762 1.8762 2.0335 2.0335 2.1233 2.1233 2.3077 2.3077 2.5641 2.5641 2.6458 2.6458 2.7115 2.7115 3.7084 3.7084 3.8432 3.8432 4.5735 4.5735 4.6412 4.6412 4.9656 4.9656 5.0069 5.0069 5.4150 5.4150 5.4921 5.4921 5.7872 5.7872 5.9700 5.9700 8.8647 8.8647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2795-0.3694 ( 8430 PWs) bands (ev): -22.0098 -22.0098 -22.0026 -22.0026 -8.2008 -8.2008 -7.7402 -7.7402 -7.6192 -7.6192 -7.5748 -7.5748 -6.7068 -6.7068 -6.6762 -6.6762 -5.8924 -5.8924 -5.8506 -5.8506 -5.8204 -5.8204 -5.8016 -5.8016 0.3058 0.3058 0.8445 0.8445 1.3752 1.3752 1.4594 1.4594 1.7697 1.7697 1.9387 1.9387 2.0310 2.0310 2.1230 2.1230 2.2883 2.2883 2.5691 2.5691 2.7144 2.7144 3.2011 3.2011 3.5579 3.5579 3.9524 3.9524 4.2856 4.2856 4.5981 4.5981 4.7046 4.7046 5.0378 5.0378 5.2688 5.2688 5.3357 5.3357 5.7744 5.7744 5.9636 5.9636 8.8012 8.8013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5590 0.1958 ( 8436 PWs) bands (ev): -22.0102 -22.0102 -22.0025 -22.0025 -8.2459 -8.2459 -7.7354 -7.7354 -7.6088 -7.6088 -7.5606 -7.5606 -6.7072 -6.7072 -6.6651 -6.6651 -5.8919 -5.8919 -5.8348 -5.8348 -5.8294 -5.8294 -5.7772 -5.7772 0.3995 0.3995 0.9342 0.9342 1.2337 1.2337 1.4176 1.4176 1.6792 1.6792 1.9450 1.9450 2.0823 2.0823 2.1978 2.1978 2.3533 2.3533 2.4741 2.4741 2.7985 2.7985 3.3988 3.3988 3.6140 3.6140 3.9540 3.9540 3.9697 3.9697 4.5443 4.5443 4.6144 4.6144 5.0962 5.0962 5.1152 5.1152 5.1951 5.1951 5.5513 5.5513 5.9627 5.9627 8.8321 8.8321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5590 0.4673 ( 8404 PWs) bands (ev): -22.0098 -22.0098 -22.0026 -22.0026 -8.1805 -8.1805 -7.7560 -7.7560 -7.6454 -7.6454 -7.6023 -7.6023 -6.7064 -6.7064 -6.6486 -6.6486 -5.8851 -5.8851 -5.8442 -5.8442 -5.8117 -5.8117 -5.7799 -5.7799 0.4187 0.4187 0.8067 0.8067 1.2990 1.2990 1.4640 1.4640 1.7501 1.7501 1.9384 1.9384 2.0158 2.0158 2.1229 2.1229 2.2006 2.2006 2.5921 2.5921 2.7309 2.7309 3.1448 3.1448 3.5922 3.5922 3.9461 3.9461 4.2764 4.2764 4.6212 4.6212 4.6929 4.6929 5.0455 5.0455 5.2665 5.2665 5.3386 5.3386 5.6130 5.6130 6.0159 6.0159 8.8439 8.8448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5590 0.7388 ( 8402 PWs) bands (ev): -22.0089 -22.0089 -22.0030 -22.0030 -8.0597 -8.0597 -7.8022 -7.8022 -7.7371 -7.7371 -7.6119 -7.6119 -6.7058 -6.7058 -6.6441 -6.6441 -5.8957 -5.8957 -5.8342 -5.8342 -5.8195 -5.8195 -5.7659 -5.7659 0.4976 0.4976 0.7934 0.7934 1.3846 1.3846 1.4318 1.4318 1.7356 1.7356 1.8438 1.8438 1.9466 1.9466 2.0789 2.0789 2.2520 2.2520 2.5862 2.5862 2.6281 2.6281 2.7313 2.7313 3.7105 3.7105 3.8494 3.8494 4.5959 4.5959 4.6937 4.6937 4.8177 4.8177 5.0277 5.0277 5.4528 5.4528 5.5261 5.5261 5.6682 5.6682 5.9122 5.9122 9.0665 9.0667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8569 0.8569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1249-0.0979 ( 8421 PWs) bands (ev): -22.0120 -22.0120 -22.0007 -22.0007 -8.2594 -8.2594 -7.6932 -7.6932 -7.5935 -7.5935 -7.5561 -7.5561 -6.7323 -6.7323 -6.6631 -6.6631 -5.9198 -5.9198 -5.8557 -5.8557 -5.8200 -5.8200 -5.7821 -5.7821 0.1856 0.1856 0.9081 0.9081 1.3927 1.3927 1.6012 1.6012 1.6929 1.6929 1.8976 1.8976 2.1028 2.1028 2.2224 2.2224 2.2491 2.2491 2.4235 2.4235 2.7566 2.7566 3.4516 3.4516 3.7384 3.7384 3.9699 3.9699 3.9780 3.9780 4.5462 4.5462 4.5959 4.5959 4.9616 4.9616 5.1662 5.1662 5.4478 5.4478 5.7803 5.7803 5.9922 5.9922 8.1420 8.1420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1249 0.1736 ( 8427 PWs) bands (ev): -22.0118 -22.0118 -22.0006 -22.0006 -8.2167 -8.2167 -7.7017 -7.7017 -7.6059 -7.6059 -7.5916 -7.5916 -6.7378 -6.7378 -6.6526 -6.6526 -5.9180 -5.9180 -5.8754 -5.8754 -5.8095 -5.8095 -5.7777 -5.7777 0.2528 0.2528 0.8171 0.8171 1.5103 1.5103 1.6403 1.6403 1.7755 1.7755 1.9075 1.9075 1.9527 1.9527 2.0431 2.0431 2.1225 2.1225 2.4697 2.4697 2.7687 2.7687 3.3160 3.3160 3.5207 3.5207 3.9608 3.9608 4.3817 4.3817 4.5742 4.5742 4.7080 4.7080 4.9058 4.9058 5.2725 5.2725 5.5731 5.5731 5.7959 5.7959 5.9718 5.9718 8.2269 8.2269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1249 0.4451 ( 8405 PWs) bands (ev): -22.0095 -22.0095 -22.0024 -22.0024 -8.1128 -8.1128 -7.8001 -7.8001 -7.6561 -7.6561 -7.5750 -7.5750 -6.7213 -6.7213 -6.6662 -6.6662 -5.9091 -5.9091 -5.8723 -5.8723 -5.8102 -5.8102 -5.7818 -5.7818 0.4666 0.4666 0.7469 0.7469 1.4808 1.4808 1.5528 1.5528 1.7033 1.7033 1.8363 1.8363 1.9452 1.9452 2.0757 2.0757 2.1935 2.1935 2.5319 2.5319 2.6961 2.6961 2.7993 2.7993 3.6720 3.6720 3.8550 3.8550 4.5994 4.5994 4.7377 4.7377 4.7744 4.7744 4.9961 4.9961 5.4239 5.4239 5.5754 5.5754 5.7597 5.7597 5.8754 5.8754 9.0196 9.0196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1249-0.6409 ( 8411 PWs) bands (ev): -22.0069 -22.0069 -22.0050 -22.0050 -8.0301 -8.0301 -7.9221 -7.9221 -7.6475 -7.6475 -7.5672 -7.5672 -6.7014 -6.7014 -6.6745 -6.6745 -5.8896 -5.8896 -5.8603 -5.8603 -5.8157 -5.8157 -5.7876 -5.7876 0.4796 0.4796 0.6861 0.6861 1.4051 1.4051 1.4200 1.4200 1.7870 1.7870 1.8762 1.8762 2.0335 2.0335 2.1233 2.1233 2.3077 2.3077 2.5641 2.5641 2.6458 2.6458 2.7115 2.7115 3.7084 3.7084 3.8432 3.8432 4.5735 4.5735 4.6412 4.6412 4.9656 4.9656 5.0069 5.0069 5.4150 5.4150 5.4922 5.4922 5.7872 5.7872 5.9700 5.9700 8.8647 8.8647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1249-0.3694 ( 8430 PWs) bands (ev): -22.0098 -22.0098 -22.0026 -22.0026 -8.2008 -8.2008 -7.7402 -7.7402 -7.6191 -7.6191 -7.5748 -7.5748 -6.7068 -6.7068 -6.6762 -6.6762 -5.8924 -5.8924 -5.8506 -5.8506 -5.8204 -5.8204 -5.8016 -5.8016 0.3058 0.3058 0.8445 0.8445 1.3752 1.3752 1.4594 1.4594 1.7697 1.7697 1.9387 1.9387 2.0310 2.0310 2.1230 2.1230 2.2883 2.2883 2.5691 2.5691 2.7144 2.7144 3.2011 3.2011 3.5579 3.5579 3.9524 3.9524 4.2856 4.2856 4.5981 4.5981 4.7046 4.7046 5.0378 5.0378 5.2688 5.2688 5.3357 5.3357 5.7744 5.7744 5.9636 5.9636 8.8012 8.8013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4044-0.1958 ( 8424 PWs) bands (ev): -22.0102 -22.0102 -22.0025 -22.0025 -8.2429 -8.2429 -7.7230 -7.7230 -7.6764 -7.6764 -7.5049 -7.5049 -6.7171 -6.7171 -6.6569 -6.6569 -5.8947 -5.8947 -5.8425 -5.8425 -5.8204 -5.8204 -5.7778 -5.7778 0.4094 0.4094 0.9318 0.9318 1.2794 1.2794 1.3163 1.3163 1.8172 1.8172 1.9063 1.9063 2.0691 2.0691 2.1493 2.1493 2.2410 2.2410 2.6000 2.6000 2.8025 2.8025 3.4621 3.4621 3.5424 3.5424 3.9486 3.9486 3.9707 3.9707 4.5368 4.5368 4.6148 4.6148 4.9554 4.9554 5.1800 5.1800 5.2970 5.2970 5.6770 5.6770 5.8386 5.8386 8.6712 8.6712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4044 0.0757 ( 8412 PWs) bands (ev): -22.0110 -22.0110 -22.0014 -22.0014 -8.1805 -8.1805 -7.7326 -7.7326 -7.7225 -7.7225 -7.5413 -7.5413 -6.7286 -6.7286 -6.6289 -6.6289 -5.8977 -5.8977 -5.8683 -5.8683 -5.7891 -5.7891 -5.7704 -5.7704 0.4626 0.4626 0.6952 0.6952 1.4653 1.4653 1.5284 1.5284 1.7488 1.7488 1.8442 1.8442 1.9300 1.9300 2.0514 2.0514 2.1322 2.1322 2.6765 2.6765 2.7522 2.7522 3.1798 3.1798 3.5857 3.5857 3.9450 3.9450 4.2741 4.2741 4.6450 4.6450 4.6875 4.6875 5.0440 5.0440 5.3029 5.3029 5.3760 5.3760 5.7273 5.7273 5.8623 5.8623 8.8047 8.8047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4044 0.3472 ( 8398 PWs) bands (ev): -22.0098 -22.0098 -22.0021 -22.0021 -8.0591 -8.0591 -7.8282 -7.8282 -7.7085 -7.7085 -7.6120 -7.6120 -6.7213 -6.7213 -6.6284 -6.6284 -5.9027 -5.9027 -5.8544 -5.8544 -5.8013 -5.8013 -5.7601 -5.7601 0.5895 0.5895 0.6607 0.6607 1.4092 1.4092 1.5717 1.5717 1.7079 1.7079 1.7512 1.7512 1.9047 1.9047 2.0500 2.0500 2.2475 2.2475 2.5865 2.5865 2.6805 2.6805 2.7368 2.7368 3.7145 3.7145 3.8408 3.8408 4.6111 4.6111 4.7247 4.7247 4.7659 4.7659 5.0410 5.0410 5.5146 5.5146 5.5713 5.5713 5.7405 5.7405 5.7618 5.7618 8.8011 8.8011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4044-0.7388 ( 8409 PWs) bands (ev): -22.0074 -22.0074 -22.0045 -22.0045 -8.0003 -8.0003 -7.9303 -7.9303 -7.6674 -7.6674 -7.6131 -7.6131 -6.6953 -6.6953 -6.6540 -6.6540 -5.8780 -5.8780 -5.8389 -5.8389 -5.8196 -5.8196 -5.7798 -5.7798 0.5284 0.5284 0.7584 0.7584 1.4055 1.4055 1.4598 1.4598 1.6070 1.6070 1.8136 1.8136 2.0556 2.0556 2.1235 2.1235 2.3364 2.3364 2.5359 2.5359 2.5812 2.5812 2.7249 2.7249 3.7001 3.7001 3.8512 3.8512 4.5748 4.5748 4.6548 4.6548 4.8412 4.8412 5.0187 5.0187 5.4426 5.4426 5.5653 5.5653 5.6872 5.6872 5.8967 5.8967 9.0328 9.1570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5153 0.5153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4044-0.4673 ( 8422 PWs) bands (ev): -22.0077 -22.0077 -22.0047 -22.0047 -8.1699 -8.1699 -7.7823 -7.7823 -7.6705 -7.6705 -7.5629 -7.5629 -6.6819 -6.6819 -6.6728 -6.6728 -5.8547 -5.8547 -5.8382 -5.8382 -5.8217 -5.8217 -5.8060 -5.8060 0.4386 0.4386 0.8398 0.8398 1.2795 1.2795 1.3058 1.3058 1.8022 1.8022 1.9603 1.9603 2.0220 2.0220 2.2166 2.2166 2.3250 2.3250 2.4883 2.4883 2.7404 2.7404 3.1030 3.1030 3.5786 3.5786 3.9458 3.9458 4.2683 4.2683 4.5701 4.5701 4.7568 4.7568 4.9058 4.9058 5.2617 5.2617 5.4752 5.4752 5.6598 5.6598 5.9113 5.9113 8.7382 8.7383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4340 0.0979 ( 8405 PWs) bands (ev): -22.0092 -22.0092 -22.0035 -22.0035 -8.2212 -8.2212 -7.7636 -7.7636 -7.7185 -7.7185 -7.4776 -7.4776 -6.7036 -6.7036 -6.6501 -6.6501 -5.8806 -5.8806 -5.8361 -5.8361 -5.8152 -5.8152 -5.7665 -5.7665 0.3941 0.3941 0.8984 0.8984 1.2602 1.2602 1.3125 1.3125 1.8110 1.8110 1.9020 1.9020 2.0882 2.0882 2.2122 2.2122 2.3351 2.3351 2.4096 2.4096 2.6217 2.6217 3.4711 3.4711 3.7516 3.7516 3.9735 3.9735 3.9797 3.9797 4.5545 4.5545 4.6033 4.6033 4.8552 4.8552 5.1704 5.1704 5.3455 5.3455 5.7044 5.7044 5.8819 5.8819 8.9338 8.9347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2757 0.2757 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4340 0.3694 ( 8397 PWs) bands (ev): -22.0090 -22.0090 -22.0034 -22.0034 -8.1590 -8.1590 -7.7818 -7.7818 -7.7512 -7.7512 -7.5217 -7.5217 -6.7029 -6.7029 -6.6366 -6.6366 -5.8776 -5.8776 -5.8353 -5.8353 -5.8099 -5.8099 -5.7624 -5.7624 0.5071 0.5071 0.8116 0.8116 1.2855 1.2855 1.4607 1.4607 1.6568 1.6568 1.8972 1.8972 1.9739 1.9739 2.0680 2.0680 2.1595 2.1595 2.5883 2.5883 2.7301 2.7301 3.2507 3.2507 3.5835 3.5835 3.9489 3.9489 4.3000 4.3000 4.6484 4.6484 4.6923 4.6923 4.9154 4.9154 5.3174 5.3174 5.4146 5.4146 5.6117 5.6117 5.8628 5.8628 9.1124 9.1126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4340 0.6409 ( 8395 PWs) bands (ev): -22.0082 -22.0082 -22.0037 -22.0037 -7.9872 -7.9872 -7.8686 -7.8686 -7.8000 -7.8000 -7.6038 -7.6038 -6.6950 -6.6950 -6.6276 -6.6276 -5.8799 -5.8799 -5.8239 -5.8239 -5.8062 -5.8062 -5.7560 -5.7560 0.5375 0.5375 0.8305 0.8305 1.3511 1.3511 1.4121 1.4121 1.6979 1.6979 1.8106 1.8106 1.8633 1.8633 1.9681 1.9681 2.3205 2.3205 2.6068 2.6068 2.6545 2.6545 2.7166 2.7166 3.7393 3.7393 3.8463 3.8463 4.5900 4.5900 4.7006 4.7006 4.8704 4.8704 4.9648 4.9648 5.4755 5.4755 5.5896 5.5896 5.6836 5.6836 5.8417 5.8417 8.9916 8.9916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1106 0.1106 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4340-0.4451 ( 8381 PWs) bands (ev): -22.0078 -22.0078 -22.0040 -22.0040 -8.0536 -8.0536 -7.8282 -7.8282 -7.7233 -7.7233 -7.6358 -7.6358 -6.6868 -6.6868 -6.6462 -6.6462 -5.8774 -5.8774 -5.8327 -5.8327 -5.8020 -5.8020 -5.7717 -5.7717 0.5244 0.5244 0.9565 0.9565 1.2626 1.2626 1.5123 1.5123 1.6756 1.6756 1.7684 1.7684 1.8901 1.8901 2.0045 2.0045 2.2350 2.2350 2.5663 2.5663 2.6023 2.6023 2.7913 2.7913 3.6945 3.6945 3.8708 3.8708 4.6349 4.6349 4.7154 4.7154 4.7557 4.7557 4.9061 4.9061 5.3922 5.3922 5.5969 5.5969 5.7147 5.7147 5.8380 5.8380 9.1339 9.1339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9982 0.9982 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4340-0.1736 ( 8396 PWs) bands (ev): -22.0085 -22.0085 -22.0038 -22.0038 -8.1672 -8.1672 -7.7870 -7.7870 -7.7133 -7.7133 -7.5378 -7.5378 -6.6861 -6.6861 -6.6559 -6.6559 -5.8653 -5.8653 -5.8330 -5.8330 -5.8188 -5.8188 -5.7789 -5.7789 0.4026 0.4026 0.9057 0.9057 1.2539 1.2539 1.4412 1.4412 1.7991 1.7991 1.8730 1.8730 1.9995 1.9995 2.1045 2.1045 2.2700 2.2700 2.4907 2.4907 2.5568 2.5568 3.2891 3.2891 3.5512 3.5512 3.9600 3.9600 4.3650 4.3650 4.5963 4.5963 4.6734 4.6734 4.8586 4.8586 5.2555 5.2555 5.3728 5.3728 5.7937 5.7937 5.9254 5.9254 8.7920 8.7920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2286 0.2286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1545 0.0000 ( 8417 PWs) bands (ev): -22.0113 -22.0113 -22.0014 -22.0014 -8.2391 -8.2391 -7.7313 -7.7313 -7.6786 -7.6786 -7.4872 -7.4872 -6.7199 -6.7199 -6.6543 -6.6543 -5.9042 -5.9042 -5.8531 -5.8531 -5.8096 -5.8096 -5.7746 -5.7746 0.1713 0.1713 0.8811 0.8811 1.3768 1.3768 1.5787 1.5787 1.7235 1.7235 1.8998 1.8998 2.1489 2.1489 2.1803 2.1803 2.2743 2.2743 2.3105 2.3105 2.6884 2.6884 3.4228 3.4228 3.9209 3.9209 3.9740 3.9740 4.0073 4.0073 4.5396 4.5396 4.6049 4.6049 4.8173 4.8173 5.1633 5.1633 5.5359 5.5359 5.8716 5.8716 5.9777 5.9777 8.1009 8.1009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8605 0.8605 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1545 0.2715 ( 8417 PWs) bands (ev): -22.0102 -22.0102 -22.0022 -22.0022 -8.1982 -8.1982 -7.7438 -7.7438 -7.6886 -7.6886 -7.5231 -7.5231 -6.7084 -6.7084 -6.6621 -6.6621 -5.8927 -5.8927 -5.8509 -5.8509 -5.8192 -5.8192 -5.7785 -5.7785 0.2906 0.2906 0.8981 0.8981 1.4334 1.4334 1.5641 1.5641 1.6634 1.6634 1.9016 1.9016 1.9763 1.9763 2.0337 2.0337 2.2368 2.2368 2.4542 2.4542 2.6883 2.6883 3.3535 3.3535 3.5226 3.5226 3.9643 3.9643 4.4089 4.4089 4.6072 4.6072 4.6585 4.6585 4.8215 4.8215 5.2839 5.2839 5.5104 5.5104 5.7912 5.7912 5.9253 5.9253 8.5791 8.5791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8185 0.8185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1545 0.5430 ( 8411 PWs) bands (ev): -22.0075 -22.0075 -22.0044 -22.0044 -8.0638 -8.0638 -7.8700 -7.8700 -7.6626 -7.6626 -7.6011 -7.6011 -6.6863 -6.6863 -6.6721 -6.6721 -5.8785 -5.8785 -5.8590 -5.8590 -5.8030 -5.8030 -5.7809 -5.7809 0.5220 0.5220 0.7524 0.7524 1.4392 1.4392 1.5010 1.5010 1.7231 1.7231 1.7867 1.7867 1.8555 1.8555 2.0197 2.0197 2.2935 2.2935 2.5682 2.5682 2.6489 2.6489 2.7879 2.7879 3.6964 3.6964 3.8601 3.8601 4.6283 4.6283 4.7371 4.7371 4.8224 4.8224 4.8952 4.8952 5.4995 5.4995 5.5767 5.5767 5.7202 5.7202 5.8247 5.8247 9.2891 9.2891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.8087 0.8087 0.0197 0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1545-0.5430 ( 8411 PWs) bands (ev): -22.0075 -22.0075 -22.0044 -22.0044 -8.0638 -8.0638 -7.8700 -7.8700 -7.6626 -7.6626 -7.6011 -7.6011 -6.6863 -6.6863 -6.6721 -6.6721 -5.8785 -5.8785 -5.8590 -5.8590 -5.8030 -5.8030 -5.7809 -5.7809 0.5220 0.5220 0.7524 0.7524 1.4392 1.4392 1.5010 1.5010 1.7231 1.7231 1.7867 1.7867 1.8555 1.8555 2.0197 2.0197 2.2935 2.2935 2.5683 2.5683 2.6489 2.6489 2.7879 2.7879 3.6964 3.6964 3.8601 3.8601 4.6283 4.6283 4.7371 4.7371 4.8224 4.8224 4.8952 4.8952 5.4995 5.4995 5.5766 5.5766 5.7202 5.7202 5.8247 5.8247 9.2892 9.2893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.8088 0.8088 0.0196 0.0196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1545-0.2715 ( 8417 PWs) bands (ev): -22.0102 -22.0102 -22.0022 -22.0022 -8.1982 -8.1982 -7.7439 -7.7439 -7.6885 -7.6885 -7.5231 -7.5231 -6.7084 -6.7084 -6.6621 -6.6621 -5.8927 -5.8927 -5.8509 -5.8509 -5.8192 -5.8192 -5.7785 -5.7785 0.2906 0.2906 0.8981 0.8981 1.4334 1.4334 1.5641 1.5641 1.6634 1.6634 1.9016 1.9016 1.9763 1.9763 2.0337 2.0337 2.2368 2.2368 2.4542 2.4542 2.6883 2.6883 3.3535 3.3535 3.5226 3.5226 3.9643 3.9643 4.4089 4.4089 4.6072 4.6072 4.6585 4.6585 4.8215 4.8215 5.2839 5.2839 5.5104 5.5104 5.7912 5.7912 5.9253 5.9253 8.5791 8.5791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8185 0.8185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2499 0.1958 ( 8436 PWs) bands (ev): -22.0102 -22.0102 -22.0025 -22.0025 -8.2459 -8.2459 -7.7353 -7.7353 -7.6089 -7.6089 -7.5606 -7.5606 -6.7072 -6.7072 -6.6651 -6.6651 -5.8919 -5.8919 -5.8348 -5.8348 -5.8294 -5.8294 -5.7772 -5.7772 0.3994 0.3994 0.9342 0.9342 1.2338 1.2338 1.4176 1.4176 1.6792 1.6792 1.9450 1.9450 2.0823 2.0823 2.1978 2.1978 2.3533 2.3533 2.4741 2.4741 2.7985 2.7985 3.3988 3.3988 3.6140 3.6140 3.9540 3.9540 3.9697 3.9697 4.5443 4.5443 4.6144 4.6144 5.0962 5.0962 5.1152 5.1152 5.1951 5.1951 5.5513 5.5513 5.9627 5.9627 8.8321 8.8321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2499 0.4673 ( 8404 PWs) bands (ev): -22.0098 -22.0098 -22.0026 -22.0026 -8.1805 -8.1805 -7.7560 -7.7560 -7.6454 -7.6454 -7.6023 -7.6023 -6.7064 -6.7064 -6.6486 -6.6486 -5.8851 -5.8851 -5.8442 -5.8442 -5.8117 -5.8117 -5.7799 -5.7799 0.4187 0.4187 0.8067 0.8067 1.2990 1.2990 1.4640 1.4640 1.7501 1.7501 1.9384 1.9384 2.0158 2.0158 2.1228 2.1228 2.2006 2.2006 2.5921 2.5921 2.7309 2.7309 3.1448 3.1448 3.5922 3.5922 3.9461 3.9461 4.2764 4.2764 4.6212 4.6212 4.6928 4.6928 5.0455 5.0455 5.2665 5.2665 5.3386 5.3386 5.6130 5.6130 6.0159 6.0159 8.8439 8.8448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2499 0.7388 ( 8402 PWs) bands (ev): -22.0089 -22.0089 -22.0030 -22.0030 -8.0597 -8.0597 -7.8021 -7.8021 -7.7371 -7.7371 -7.6120 -7.6120 -6.7058 -6.7058 -6.6441 -6.6441 -5.8957 -5.8957 -5.8342 -5.8342 -5.8195 -5.8195 -5.7659 -5.7659 0.4976 0.4976 0.7934 0.7934 1.3846 1.3846 1.4318 1.4318 1.7356 1.7356 1.8438 1.8438 1.9466 1.9466 2.0788 2.0788 2.2520 2.2520 2.5862 2.5862 2.6280 2.6280 2.7313 2.7313 3.7105 3.7105 3.8494 3.8494 4.5959 4.5959 4.6937 4.6937 4.8177 4.8177 5.0277 5.0277 5.4528 5.4528 5.5261 5.5261 5.6682 5.6682 5.9122 5.9122 9.0665 9.0665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8569 0.8569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0296 0.0979 ( 8405 PWs) bands (ev): -22.0092 -22.0092 -22.0035 -22.0035 -8.2212 -8.2212 -7.7636 -7.7636 -7.7185 -7.7185 -7.4776 -7.4776 -6.7036 -6.7036 -6.6501 -6.6501 -5.8806 -5.8806 -5.8361 -5.8361 -5.8152 -5.8152 -5.7665 -5.7665 0.3941 0.3941 0.8984 0.8984 1.2602 1.2602 1.3125 1.3125 1.8110 1.8110 1.9020 1.9020 2.0882 2.0882 2.2122 2.2122 2.3351 2.3351 2.4096 2.4096 2.6217 2.6217 3.4711 3.4711 3.7516 3.7516 3.9735 3.9735 3.9797 3.9797 4.5545 4.5545 4.6033 4.6033 4.8552 4.8552 5.1704 5.1704 5.3455 5.3455 5.7044 5.7044 5.8819 5.8819 8.9348 8.9352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2757 0.2757 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0296 0.3694 ( 8397 PWs) bands (ev): -22.0090 -22.0090 -22.0034 -22.0034 -8.1590 -8.1590 -7.7818 -7.7818 -7.7512 -7.7512 -7.5217 -7.5217 -6.7029 -6.7029 -6.6366 -6.6366 -5.8776 -5.8776 -5.8353 -5.8353 -5.8099 -5.8099 -5.7624 -5.7624 0.5071 0.5071 0.8116 0.8116 1.2856 1.2856 1.4607 1.4607 1.6568 1.6568 1.8972 1.8972 1.9739 1.9739 2.0680 2.0680 2.1595 2.1595 2.5883 2.5883 2.7301 2.7301 3.2507 3.2507 3.5835 3.5835 3.9489 3.9489 4.3000 4.3000 4.6484 4.6484 4.6923 4.6923 4.9154 4.9154 5.3174 5.3174 5.4146 5.4146 5.6117 5.6117 5.8628 5.8628 9.1124 9.1125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0296 0.6409 ( 8395 PWs) bands (ev): -22.0082 -22.0082 -22.0037 -22.0037 -7.9873 -7.9873 -7.8686 -7.8686 -7.7999 -7.7999 -7.6038 -7.6038 -6.6950 -6.6950 -6.6276 -6.6276 -5.8799 -5.8799 -5.8239 -5.8239 -5.8062 -5.8062 -5.7560 -5.7560 0.5375 0.5375 0.8305 0.8305 1.3511 1.3511 1.4121 1.4121 1.6979 1.6979 1.8106 1.8106 1.8633 1.8633 1.9681 1.9681 2.3205 2.3205 2.6068 2.6068 2.6545 2.6545 2.7166 2.7166 3.7393 3.7393 3.8463 3.8463 4.5900 4.5900 4.7006 4.7006 4.8704 4.8704 4.9648 4.9648 5.4755 5.4755 5.5896 5.5896 5.6836 5.6836 5.8417 5.8417 8.9916 8.9916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1106 0.1106 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0296-0.4451 ( 8381 PWs) bands (ev): -22.0078 -22.0078 -22.0040 -22.0040 -8.0537 -8.0537 -7.8282 -7.8282 -7.7233 -7.7233 -7.6358 -7.6358 -6.6868 -6.6868 -6.6462 -6.6462 -5.8774 -5.8774 -5.8327 -5.8327 -5.8020 -5.8020 -5.7717 -5.7717 0.5244 0.5244 0.9565 0.9565 1.2626 1.2626 1.5123 1.5123 1.6756 1.6756 1.7684 1.7684 1.8901 1.8901 2.0045 2.0045 2.2349 2.2349 2.5663 2.5663 2.6023 2.6023 2.7913 2.7913 3.6945 3.6945 3.8708 3.8708 4.6349 4.6349 4.7154 4.7154 4.7557 4.7557 4.9061 4.9061 5.3922 5.3922 5.5969 5.5969 5.7147 5.7147 5.8380 5.8380 9.1340 9.1341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9982 0.9982 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0296-0.1736 ( 8396 PWs) bands (ev): -22.0085 -22.0085 -22.0038 -22.0038 -8.1672 -8.1672 -7.7870 -7.7870 -7.7133 -7.7133 -7.5378 -7.5378 -6.6861 -6.6861 -6.6559 -6.6559 -5.8653 -5.8653 -5.8330 -5.8330 -5.8188 -5.8188 -5.7789 -5.7789 0.4025 0.4025 0.9057 0.9057 1.2539 1.2539 1.4412 1.4412 1.7991 1.7991 1.8730 1.8730 1.9995 1.9995 2.1045 2.1045 2.2700 2.2700 2.4907 2.4907 2.5568 2.5568 3.2891 3.2891 3.5512 3.5512 3.9600 3.9600 4.3650 4.3650 4.5963 4.5963 4.6734 4.6734 4.8586 4.8586 5.2555 5.2555 5.3728 5.3728 5.7937 5.7937 5.9254 5.9254 8.7920 8.7920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2285 0.2285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8089 0.3916 ( 8418 PWs) bands (ev): -22.0072 -22.0072 -22.0055 -22.0055 -8.1921 -8.1921 -7.7999 -7.7999 -7.7738 -7.7738 -7.4460 -7.4460 -6.6963 -6.6963 -6.6390 -6.6390 -5.8688 -5.8688 -5.8335 -5.8335 -5.8067 -5.8067 -5.7534 -5.7534 0.3804 0.3804 0.8307 0.8307 1.1971 1.1971 1.5535 1.5535 1.5696 1.5696 2.0607 2.0607 2.0615 2.0615 2.2833 2.2833 2.2883 2.2883 2.4001 2.4001 2.4160 2.4160 3.4530 3.4530 3.9263 3.9263 3.9737 3.9737 4.0155 4.0155 4.5499 4.5499 4.6243 4.6243 4.8285 4.8285 5.1110 5.1110 5.2193 5.2193 5.8329 5.8329 5.9585 5.9585 8.7125 8.7125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7295 0.7295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8089 0.6631 ( 8395 PWs) bands (ev): -22.0069 -22.0069 -22.0055 -22.0055 -8.1460 -8.1460 -7.8191 -7.8191 -7.7646 -7.7646 -7.5057 -7.5057 -6.6841 -6.6841 -6.6428 -6.6428 -5.8562 -5.8562 -5.8368 -5.8368 -5.8060 -5.8060 -5.7599 -5.7599 0.5093 0.5093 0.8480 0.8480 1.2525 1.2525 1.5164 1.5164 1.6263 1.6263 1.8816 1.8816 1.9639 1.9639 2.0830 2.0830 2.1496 2.1496 2.5111 2.5111 2.5755 2.5755 3.3729 3.3729 3.5476 3.5476 3.9621 3.9621 4.4312 4.4312 4.6171 4.6171 4.6507 4.6507 4.8198 4.8198 5.2091 5.2091 5.3467 5.3467 5.7858 5.7858 5.8729 5.8729 9.1011 9.1012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8371 0.8371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8089 0.9346 ( 8409 PWs) bands (ev): -22.0062 -22.0062 -22.0056 -22.0056 -8.0041 -8.0041 -7.8642 -7.8642 -7.7511 -7.7511 -7.6724 -7.6724 -6.6585 -6.6585 -6.6464 -6.6464 -5.8448 -5.8448 -5.8364 -5.8364 -5.7847 -5.7847 -5.7674 -5.7674 0.6946 0.6946 0.7796 0.7796 1.3828 1.3828 1.4970 1.4970 1.5845 1.5845 1.6959 1.6959 1.8276 1.8276 1.8822 1.8822 2.2925 2.2925 2.6003 2.6003 2.6198 2.6198 2.7949 2.7949 3.7202 3.7202 3.8670 3.8670 4.7050 4.7050 4.7491 4.7491 4.7671 4.7671 4.8165 4.8165 5.4172 5.4172 5.6431 5.6431 5.6780 5.6780 5.7924 5.7924 9.3956 9.4942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9959 0.9959 0.8669 0.8669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.8420 ev ! total energy = -324.45449257 Ry Harris-Foulkes estimate = -324.45449257 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -81.47776484 Ry hartree contribution = 72.59697992 Ry xc contribution = -125.76441663 Ry ewald contribution = -189.80882347 Ry smearing contrib. (-TS) = -0.00046755 Ry convergence has been achieved in 11 iterations Writing output data file RbFeSe2.save init_run : 4.84s CPU 4.98s WALL ( 1 calls) electrons : 131.10s CPU 132.81s WALL ( 1 calls) Called by init_run: wfcinit : 4.42s CPU 4.49s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 111.46s CPU 112.92s WALL ( 12 calls) sum_band : 18.52s CPU 18.73s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.05s CPU 0.06s WALL ( 12 calls) newd : 1.00s CPU 1.03s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.19s WALL ( 1050 calls) cegterg : 108.52s CPU 109.88s WALL ( 504 calls) Called by sum_band: sum_band:bec : 2.48s CPU 2.47s WALL ( 504 calls) addusdens : 0.69s CPU 0.69s WALL ( 12 calls) Called by *egterg: h_psi : 72.94s CPU 74.16s WALL ( 2030 calls) s_psi : 5.41s CPU 5.47s WALL ( 2030 calls) g_psi : 0.09s CPU 0.07s WALL ( 1484 calls) cdiaghg : 25.95s CPU 25.92s WALL ( 1946 calls) cegterg:over : 2.96s CPU 2.94s WALL ( 1484 calls) cegterg:upda : 1.80s CPU 1.92s WALL ( 1484 calls) cegterg:last : 0.76s CPU 0.82s WALL ( 504 calls) cdiaghg:chol : 0.98s CPU 1.04s WALL ( 1946 calls) cdiaghg:inve : 0.66s CPU 0.68s WALL ( 1946 calls) cdiaghg:para : 1.47s CPU 1.49s WALL ( 3892 calls) Called by h_psi: h_psi:vloc : 65.79s CPU 67.03s WALL ( 2030 calls) h_psi:vnl : 7.02s CPU 7.00s WALL ( 2030 calls) add_vuspsi : 3.40s CPU 3.49s WALL ( 2030 calls) General routines calbec : 4.90s CPU 4.82s WALL ( 2534 calls) fft : 0.18s CPU 0.18s WALL ( 366 calls) ffts : 0.04s CPU 0.04s WALL ( 96 calls) fftw : 76.83s CPU 78.17s WALL ( 420848 calls) interpolate : 0.09s CPU 0.08s WALL ( 96 calls) Parallel routines fft_scatter : 52.19s CPU 52.96s WALL ( 421310 calls) PWSCF : 2m24.76s CPU 2m30.96s WALL This run was terminated on: 20:47:46 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=