Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:12:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 62 17 1962 1825 278 Max 66 63 18 1964 1844 281 Sum 2353 2261 647 70673 66011 10065 bravais-lattice index = 14 lattice parameter (alat) = 15.6261 a.u. unit-cell volume = 2169.9517 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 155.0000 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)= 15.626097 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.620010 celldm(5)= 0.620010 celldm(6)= 0.620010 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.620010 0.784594 0.000000 ) a(3) = ( 0.620010 0.300280 0.724859 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.790230 -0.527992 ) b(2) = ( 0.000000 1.274544 -0.527992 ) b(3) = ( 0.000000 0.000000 1.379579 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 As 5.00 74.92160 As( 1.00) I 7.00 126.90450 I( 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3448948), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6897895), wk = 0.0156250 k( 4) = ( 0.0000000 0.3186360 -0.1319980), wk = 0.0312500 k( 5) = ( 0.0000000 0.3186360 0.2128967), wk = 0.0312500 k( 6) = ( 0.0000000 0.3186360 -0.8217875), wk = 0.0312500 k( 7) = ( 0.0000000 0.3186360 -0.4768928), wk = 0.0312500 k( 8) = ( 0.0000000 -0.6372721 0.2639960), wk = 0.0156250 k( 9) = ( 0.0000000 -0.6372721 0.6088908), wk = 0.0312500 k( 10) = ( 0.0000000 -0.6372721 -0.4257935), wk = 0.0156250 k( 11) = ( 0.2500000 -0.1975574 -0.1319980), wk = 0.0312500 k( 12) = ( 0.2500000 -0.1975574 0.2128967), wk = 0.0312500 k( 13) = ( 0.2500000 -0.1975574 -0.8217875), wk = 0.0312500 k( 14) = ( 0.2500000 -0.1975574 -0.4768928), wk = 0.0312500 k( 15) = ( 0.2500000 0.1210786 -0.2639960), wk = 0.0312500 k( 16) = ( 0.2500000 0.1210786 0.0808987), wk = 0.0312500 k( 17) = ( 0.2500000 0.1210786 -0.9537855), wk = 0.0312500 k( 18) = ( 0.2500000 0.1210786 -0.6088908), wk = 0.0312500 k( 19) = ( 0.2500000 -0.8348294 0.1319980), wk = 0.0312500 k( 20) = ( 0.2500000 -0.8348294 0.4768928), wk = 0.0312500 k( 21) = ( 0.2500000 -0.8348294 -0.5577915), wk = 0.0312500 k( 22) = ( 0.2500000 -0.8348294 -0.2128967), wk = 0.0312500 k( 23) = ( 0.2500000 -0.5161934 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.5161934 0.3448948), wk = 0.0312500 k( 25) = ( 0.2500000 -0.5161934 -0.6897895), wk = 0.0312500 k( 26) = ( 0.2500000 -0.5161934 -0.3448948), wk = 0.0312500 k( 27) = ( -0.5000000 0.3951148 0.2639960), wk = 0.0156250 k( 28) = ( -0.5000000 0.3951148 0.6088908), wk = 0.0312500 k( 29) = ( -0.5000000 0.3951148 -0.4257935), wk = 0.0156250 k( 30) = ( -0.5000000 0.7137508 0.1319980), wk = 0.0312500 k( 31) = ( -0.5000000 0.7137508 0.4768928), wk = 0.0312500 k( 32) = ( -0.5000000 0.7137508 -0.5577915), wk = 0.0312500 k( 33) = ( -0.5000000 0.7137508 -0.2128967), wk = 0.0312500 k( 34) = ( -0.5000000 -0.2421573 0.5279920), wk = 0.0156250 k( 35) = ( -0.5000000 -0.2421573 0.8728868), wk = 0.0312500 k( 36) = ( -0.5000000 -0.2421573 -0.1617975), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 70673 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 66011 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 476, 62) NL pseudopotentials 0.84 Mb ( 238, 232) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1964) G-vector shells 0.01 Mb ( 1599) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.80 Mb ( 476, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.44 Mb ( 232, 2, 62) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 51.99907, renormalised to 52.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 43.9 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 2.4 total cpu time spent up to now is 22.1 secs total energy = -241.28825380 Ry Harris-Foulkes estimate = -241.35417759 Ry estimated scf accuracy < 0.11024194 Ry iteration # 2 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 3.0 total cpu time spent up to now is 32.7 secs total energy = -241.28798691 Ry Harris-Foulkes estimate = -241.36569416 Ry estimated scf accuracy < 0.17028504 Ry iteration # 3 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 2.0 total cpu time spent up to now is 42.0 secs total energy = -241.32559447 Ry Harris-Foulkes estimate = -241.33008922 Ry estimated scf accuracy < 0.01080022 Ry iteration # 4 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 2.1 total cpu time spent up to now is 51.4 secs total energy = -241.32782440 Ry Harris-Foulkes estimate = -241.32835774 Ry estimated scf accuracy < 0.00112363 Ry iteration # 5 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-06, avg # of iterations = 3.8 total cpu time spent up to now is 61.7 secs total energy = -241.32808939 Ry Harris-Foulkes estimate = -241.32809246 Ry estimated scf accuracy < 0.00002363 Ry iteration # 6 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-08, avg # of iterations = 3.4 total cpu time spent up to now is 71.9 secs total energy = -241.32809641 Ry Harris-Foulkes estimate = -241.32809659 Ry estimated scf accuracy < 0.00000091 Ry iteration # 7 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 2.8 total cpu time spent up to now is 82.4 secs total energy = -241.32809669 Ry Harris-Foulkes estimate = -241.32809668 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 2.5 total cpu time spent up to now is 92.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8223 PWs) bands (ev): -10.8741 -10.8741 -10.3311 -10.3311 -9.0947 -9.0947 -9.0901 -9.0901 -9.0135 -9.0135 -9.0092 -9.0092 -6.7685 -6.7685 -6.3554 -6.3554 -1.4853 -1.4853 -1.3500 -1.3500 -1.2959 -1.2959 -1.1609 -1.1609 -1.0798 -1.0798 0.1843 0.1843 0.5756 0.5756 1.1594 1.1594 1.1965 1.1965 1.2927 1.2927 1.3745 1.3745 1.5666 1.5666 1.7273 1.7273 1.9204 1.9204 2.2042 2.2042 2.3931 2.3931 2.5429 2.5429 2.6485 2.6485 4.7170 4.7170 5.2220 5.2220 5.3490 5.3490 5.5242 5.5242 5.9246 5.9269 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 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 0.3449 ( 8231 PWs) bands (ev): -10.7834 -10.7834 -10.3742 -10.3742 -9.1577 -9.1577 -9.1167 -9.1167 -9.0661 -9.0661 -9.0374 -9.0374 -6.6519 -6.6519 -6.3120 -6.3120 -1.5198 -1.5198 -1.3745 -1.3745 -1.2212 -1.2212 -1.0650 -1.0650 -0.7640 -0.7640 0.1303 0.1303 0.6721 0.6721 0.7550 0.7550 1.0193 1.0193 1.1836 1.1836 1.4172 1.4172 1.5894 1.5894 1.7192 1.7192 1.9098 1.9098 2.1269 2.1269 2.2318 2.2318 2.5090 2.5090 2.6471 2.6471 4.9124 4.9124 5.2264 5.2264 5.4210 5.4210 5.5580 5.5580 5.8700 5.8703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6898 ( 8264 PWs) bands (ev): -10.6199 -10.6199 -10.4934 -10.4934 -9.1890 -9.1890 -9.1617 -9.1617 -9.1225 -9.1225 -9.0663 -9.0663 -6.5364 -6.5364 -6.2688 -6.2688 -1.5884 -1.5884 -1.2571 -1.2571 -1.1085 -1.1085 -0.9588 -0.9588 -0.5147 -0.5147 -0.1319 -0.1319 0.4730 0.4730 0.7135 0.7135 0.9419 0.9419 1.2406 1.2406 1.3987 1.3987 1.4075 1.4075 1.8483 1.8483 1.9467 1.9467 2.0746 2.0746 2.2620 2.2620 2.3498 2.3498 2.5199 2.5199 5.0606 5.0606 5.0859 5.0859 5.4143 5.4143 5.6341 5.6342 6.0235 6.0389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3186-0.1320 ( 8231 PWs) bands (ev): -10.7834 -10.7834 -10.3742 -10.3742 -9.1577 -9.1577 -9.1167 -9.1167 -9.0661 -9.0661 -9.0374 -9.0374 -6.6519 -6.6519 -6.3120 -6.3120 -1.5198 -1.5198 -1.3745 -1.3745 -1.2212 -1.2212 -1.0650 -1.0650 -0.7640 -0.7640 0.1303 0.1303 0.6721 0.6721 0.7550 0.7550 1.0193 1.0193 1.1836 1.1836 1.4172 1.4172 1.5894 1.5894 1.7192 1.7192 1.9098 1.9098 2.1269 2.1269 2.2318 2.2318 2.5090 2.5090 2.6471 2.6471 4.9124 4.9124 5.2264 5.2264 5.4210 5.4210 5.5580 5.5580 5.8700 5.8702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3186 0.2129 ( 8256 PWs) bands (ev): -10.7751 -10.7751 -10.3785 -10.3785 -9.1527 -9.1527 -9.1457 -9.1457 -9.0880 -9.0880 -9.0044 -9.0044 -6.6572 -6.6572 -6.2925 -6.2925 -1.4517 -1.4517 -1.3676 -1.3676 -1.1995 -1.1995 -1.0899 -1.0899 -0.7712 -0.7712 0.0983 0.0983 0.6721 0.6721 0.7611 0.7611 1.0249 1.0249 1.1586 1.1586 1.3910 1.3910 1.4671 1.4671 1.7765 1.7765 1.8958 1.8958 2.1047 2.1047 2.2037 2.2037 2.4796 2.4796 2.6725 2.6725 4.9162 4.9162 5.2902 5.2902 5.3560 5.3560 5.6565 5.6565 5.9578 5.9578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3186-0.8218 ( 8249 PWs) bands (ev): -10.6325 -10.6325 -10.4667 -10.4667 -9.2265 -9.2265 -9.1949 -9.1949 -9.1082 -9.1082 -9.0382 -9.0382 -6.4930 -6.4930 -6.2919 -6.2919 -1.4167 -1.4167 -1.2766 -1.2766 -1.1576 -1.1576 -0.9929 -0.9929 -0.5596 -0.5596 -0.1987 -0.1987 0.4722 0.4722 0.7344 0.7344 0.9607 0.9607 1.1258 1.1258 1.3662 1.3662 1.5360 1.5360 1.7781 1.7781 1.9351 1.9351 2.0814 2.0814 2.2456 2.2456 2.3924 2.3924 2.5496 2.5496 4.8737 4.8737 5.0625 5.0625 5.5401 5.5401 5.7064 5.7064 5.9598 5.9600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3186-0.4769 ( 8247 PWs) bands (ev): -10.6494 -10.6494 -10.4546 -10.4546 -9.2080 -9.2080 -9.1610 -9.1610 -9.1296 -9.1296 -9.0567 -9.0567 -6.4684 -6.4684 -6.3298 -6.3298 -1.4651 -1.4651 -1.3196 -1.3196 -1.1576 -1.1576 -0.9996 -0.9996 -0.5381 -0.5381 -0.1520 -0.1520 0.4893 0.4893 0.7625 0.7625 0.9341 0.9341 1.1421 1.1421 1.3933 1.3933 1.5372 1.5372 1.8221 1.8221 1.9172 1.9172 2.1362 2.1362 2.2482 2.2482 2.4529 2.4529 2.5122 2.5122 4.8027 4.8027 5.0990 5.0990 5.5079 5.5079 5.7363 5.7364 5.8833 5.8834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6373 0.2640 ( 8264 PWs) bands (ev): -10.6199 -10.6199 -10.4934 -10.4934 -9.1890 -9.1890 -9.1617 -9.1617 -9.1225 -9.1225 -9.0663 -9.0663 -6.5364 -6.5364 -6.2688 -6.2688 -1.5884 -1.5884 -1.2571 -1.2571 -1.1085 -1.1085 -0.9588 -0.9588 -0.5147 -0.5147 -0.1319 -0.1319 0.4730 0.4730 0.7135 0.7135 0.9419 0.9419 1.2406 1.2406 1.3987 1.3987 1.4075 1.4075 1.8483 1.8483 1.9467 1.9467 2.0746 2.0746 2.2620 2.2620 2.3498 2.3498 2.5199 2.5199 5.0606 5.0606 5.0859 5.0859 5.4143 5.4143 5.6341 5.6343 6.0215 6.0288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6373 0.6089 ( 8249 PWs) bands (ev): -10.6329 -10.6329 -10.4663 -10.4663 -9.2196 -9.2196 -9.2032 -9.2032 -9.0975 -9.0975 -9.0481 -9.0481 -6.4936 -6.4936 -6.2895 -6.2895 -1.4471 -1.4471 -1.3562 -1.3562 -1.0357 -1.0357 -0.9614 -0.9614 -0.6544 -0.6544 -0.1200 -0.1200 0.4490 0.4490 0.7698 0.7698 0.9586 0.9586 1.1842 1.1842 1.2637 1.2637 1.5266 1.5266 1.7920 1.7920 1.9169 1.9169 2.1505 2.1505 2.2210 2.2210 2.4044 2.4044 2.4980 2.4980 4.9026 4.9026 5.0313 5.0313 5.4869 5.4869 5.7907 5.7907 5.9572 5.9574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6373-0.4258 ( 8250 PWs) bands (ev): -10.6362 -10.6362 -10.4504 -10.4504 -9.2734 -9.2734 -9.1970 -9.1970 -9.1205 -9.1205 -9.0004 -9.0004 -6.4614 -6.4614 -6.3087 -6.3087 -1.3974 -1.3974 -1.2907 -1.2907 -0.9655 -0.9655 -0.9457 -0.9457 -0.7528 -0.7528 -0.2149 -0.2149 0.6035 0.6035 0.6352 0.6352 0.9725 0.9725 1.0848 1.0848 1.2991 1.2991 1.4213 1.4213 1.7231 1.7231 1.8978 1.8978 2.0510 2.0510 2.2285 2.2285 2.5115 2.5115 2.5993 2.5993 4.9422 4.9422 5.0225 5.0225 5.2838 5.2838 5.9581 5.9581 6.1012 6.1013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1976-0.1320 ( 8231 PWs) bands (ev): -10.7834 -10.7834 -10.3742 -10.3742 -9.1577 -9.1577 -9.1167 -9.1167 -9.0661 -9.0661 -9.0374 -9.0374 -6.6519 -6.6519 -6.3120 -6.3120 -1.5198 -1.5198 -1.3745 -1.3745 -1.2212 -1.2212 -1.0650 -1.0650 -0.7640 -0.7640 0.1303 0.1303 0.6721 0.6721 0.7550 0.7550 1.0193 1.0193 1.1836 1.1836 1.4172 1.4172 1.5894 1.5894 1.7192 1.7192 1.9098 1.9098 2.1269 2.1269 2.2318 2.2318 2.5090 2.5090 2.6471 2.6471 4.9124 4.9124 5.2264 5.2264 5.4210 5.4210 5.5580 5.5580 5.8700 5.8700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1976 0.2129 ( 8256 PWs) bands (ev): -10.7751 -10.7751 -10.3785 -10.3785 -9.1527 -9.1527 -9.1457 -9.1457 -9.0880 -9.0880 -9.0044 -9.0044 -6.6572 -6.6572 -6.2925 -6.2925 -1.4517 -1.4517 -1.3676 -1.3676 -1.1995 -1.1995 -1.0899 -1.0899 -0.7712 -0.7712 0.0983 0.0983 0.6721 0.6721 0.7611 0.7611 1.0249 1.0249 1.1586 1.1586 1.3910 1.3910 1.4671 1.4671 1.7765 1.7765 1.8958 1.8958 2.1047 2.1047 2.2037 2.2037 2.4796 2.4796 2.6725 2.6725 4.9162 4.9162 5.2902 5.2902 5.3560 5.3560 5.6565 5.6565 5.9578 5.9589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1976-0.8218 ( 8249 PWs) bands (ev): -10.6329 -10.6329 -10.4663 -10.4663 -9.2196 -9.2196 -9.2032 -9.2032 -9.0975 -9.0975 -9.0481 -9.0481 -6.4936 -6.4936 -6.2895 -6.2895 -1.4471 -1.4471 -1.3562 -1.3562 -1.0357 -1.0357 -0.9614 -0.9614 -0.6544 -0.6544 -0.1200 -0.1200 0.4490 0.4490 0.7698 0.7698 0.9586 0.9586 1.1842 1.1842 1.2637 1.2637 1.5266 1.5266 1.7920 1.7920 1.9169 1.9169 2.1505 2.1505 2.2210 2.2210 2.4044 2.4044 2.4980 2.4980 4.9026 4.9026 5.0313 5.0313 5.4869 5.4869 5.7907 5.7907 5.9572 5.9572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1976-0.4769 ( 8247 PWs) bands (ev): -10.6494 -10.6494 -10.4546 -10.4546 -9.2080 -9.2080 -9.1609 -9.1609 -9.1296 -9.1296 -9.0567 -9.0567 -6.4684 -6.4684 -6.3298 -6.3298 -1.4651 -1.4651 -1.3196 -1.3196 -1.1576 -1.1576 -0.9996 -0.9996 -0.5381 -0.5381 -0.1520 -0.1520 0.4893 0.4893 0.7625 0.7625 0.9341 0.9341 1.1421 1.1421 1.3933 1.3933 1.5372 1.5372 1.8221 1.8221 1.9172 1.9172 2.1362 2.1362 2.2482 2.2482 2.4529 2.4529 2.5122 2.5122 4.8027 4.8027 5.0990 5.0990 5.5079 5.5079 5.7364 5.7364 5.8833 5.8833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1211-0.2640 ( 8256 PWs) bands (ev): -10.7751 -10.7751 -10.3785 -10.3785 -9.1527 -9.1527 -9.1457 -9.1457 -9.0880 -9.0880 -9.0044 -9.0044 -6.6572 -6.6572 -6.2925 -6.2925 -1.4517 -1.4517 -1.3676 -1.3676 -1.1995 -1.1995 -1.0899 -1.0899 -0.7712 -0.7712 0.0983 0.0983 0.6721 0.6721 0.7611 0.7611 1.0249 1.0249 1.1586 1.1586 1.3910 1.3910 1.4671 1.4671 1.7765 1.7765 1.8958 1.8958 2.1047 2.1047 2.2037 2.2037 2.4796 2.4796 2.6725 2.6725 4.9162 4.9162 5.2902 5.2902 5.3560 5.3560 5.6565 5.6565 5.9578 5.9578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1211 0.0809 ( 8252 PWs) bands (ev): -10.8381 -10.8381 -10.3773 -10.3773 -9.0885 -9.0885 -9.0838 -9.0838 -9.0208 -9.0208 -9.0167 -9.0167 -6.8453 -6.8453 -6.2499 -6.2499 -1.5094 -1.5094 -1.3476 -1.3476 -1.1826 -1.1826 -1.1278 -1.1278 -0.9586 -0.9586 0.2680 0.2680 0.6528 0.6528 0.9121 0.9121 0.9694 0.9694 1.2511 1.2511 1.3574 1.3574 1.4496 1.4496 1.6123 1.6123 1.7315 1.7315 2.2290 2.2290 2.3974 2.3974 2.5430 2.5430 2.7305 2.7305 4.7671 4.7671 5.3611 5.3611 5.4630 5.4630 5.6158 5.6158 5.9675 5.9711 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1211-0.9538 ( 8258 PWs) bands (ev): -10.7384 -10.7384 -10.4220 -10.4220 -9.1914 -9.1914 -9.1174 -9.1174 -9.0576 -9.0576 -9.0252 -9.0252 -6.7205 -6.7205 -6.2090 -6.2090 -1.5136 -1.5136 -1.3007 -1.3007 -1.1732 -1.1732 -0.9296 -0.9296 -0.8044 -0.8044 0.1525 0.1525 0.5816 0.5816 0.8104 0.8104 0.8760 0.8760 1.1340 1.1340 1.3147 1.3147 1.4935 1.4935 1.7343 1.7343 1.8071 1.8071 2.0753 2.0753 2.1655 2.1655 2.3780 2.3780 2.6806 2.6806 4.9911 4.9911 5.4256 5.4256 5.5325 5.5325 5.7116 5.7116 5.8556 5.8557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1211-0.6089 ( 8242 PWs) bands (ev): -10.6293 -10.6293 -10.4707 -10.4707 -9.2402 -9.2402 -9.1715 -9.1715 -9.1296 -9.1296 -9.0239 -9.0239 -6.5026 -6.5026 -6.2851 -6.2851 -1.5042 -1.5042 -1.2490 -1.2490 -1.0867 -1.0867 -0.9460 -0.9460 -0.6193 -0.6193 -0.1645 -0.1645 0.5420 0.5420 0.7009 0.7009 0.9713 0.9713 1.1324 1.1324 1.3342 1.3342 1.4413 1.4413 1.7383 1.7383 1.9141 1.9141 2.0949 2.0949 2.2534 2.2534 2.4160 2.4160 2.5490 2.5490 5.0217 5.0217 5.0848 5.0848 5.3759 5.3759 5.7965 5.7965 6.0090 6.0090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8348 0.1320 ( 8249 PWs) bands (ev): -10.6325 -10.6325 -10.4667 -10.4667 -9.2265 -9.2265 -9.1949 -9.1949 -9.1082 -9.1082 -9.0382 -9.0382 -6.4930 -6.4930 -6.2919 -6.2919 -1.4167 -1.4167 -1.2766 -1.2766 -1.1576 -1.1576 -0.9929 -0.9929 -0.5596 -0.5596 -0.1987 -0.1987 0.4722 0.4722 0.7344 0.7344 0.9607 0.9607 1.1258 1.1258 1.3662 1.3662 1.5360 1.5360 1.7781 1.7781 1.9351 1.9351 2.0814 2.0814 2.2456 2.2456 2.3924 2.3924 2.5496 2.5496 4.8737 4.8737 5.0625 5.0625 5.5401 5.5401 5.7064 5.7064 5.9597 5.9598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8348 0.4769 ( 8258 PWs) bands (ev): -10.7384 -10.7384 -10.4220 -10.4220 -9.1914 -9.1914 -9.1174 -9.1174 -9.0576 -9.0576 -9.0252 -9.0252 -6.7205 -6.7205 -6.2090 -6.2090 -1.5136 -1.5136 -1.3007 -1.3007 -1.1732 -1.1732 -0.9296 -0.9296 -0.8044 -0.8044 0.1525 0.1525 0.5816 0.5816 0.8104 0.8104 0.8760 0.8760 1.1340 1.1340 1.3147 1.3147 1.4935 1.4935 1.7343 1.7343 1.8071 1.8071 2.0753 2.0753 2.1655 2.1655 2.3780 2.3780 2.6806 2.6806 4.9911 4.9911 5.4256 5.4256 5.5325 5.5325 5.7116 5.7116 5.8557 5.8560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8348-0.5578 ( 8257 PWs) bands (ev): -10.7278 -10.7278 -10.4289 -10.4289 -9.1894 -9.1894 -9.1499 -9.1499 -9.0631 -9.0631 -9.0018 -9.0018 -6.7217 -6.7217 -6.1936 -6.1936 -1.4605 -1.4605 -1.2925 -1.2925 -1.1420 -1.1420 -0.9371 -0.9371 -0.8125 -0.8125 0.1307 0.1307 0.5805 0.5805 0.6782 0.6782 0.9508 0.9508 1.1365 1.1365 1.2832 1.2832 1.4233 1.4233 1.7005 1.7005 1.8828 1.8828 2.0615 2.0615 2.1373 2.1373 2.3402 2.3402 2.6995 2.6995 4.9824 4.9824 5.4135 5.4135 5.4531 5.4531 5.7877 5.7878 6.0430 6.0435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.8348-0.2129 ( 8242 PWs) bands (ev): -10.6130 -10.6130 -10.4812 -10.4812 -9.2374 -9.2374 -9.2278 -9.2278 -9.0699 -9.0699 -9.0459 -9.0459 -6.5103 -6.5103 -6.2597 -6.2597 -1.4325 -1.4325 -1.2544 -1.2544 -1.0576 -1.0576 -0.9592 -0.9592 -0.6823 -0.6823 -0.1592 -0.1592 0.4662 0.4662 0.7426 0.7426 0.9953 0.9953 1.0876 1.0876 1.2890 1.2890 1.5030 1.5030 1.6958 1.6958 1.9170 1.9170 2.1043 2.1043 2.2676 2.2676 2.3901 2.3901 2.5214 2.5214 4.9016 4.9016 5.0337 5.0337 5.6167 5.6167 5.7271 5.7271 5.9652 5.9652 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5162 0.0000 ( 8247 PWs) bands (ev): -10.6494 -10.6494 -10.4546 -10.4546 -9.2080 -9.2080 -9.1609 -9.1609 -9.1296 -9.1296 -9.0567 -9.0567 -6.4684 -6.4684 -6.3298 -6.3298 -1.4651 -1.4651 -1.3196 -1.3196 -1.1576 -1.1576 -0.9996 -0.9996 -0.5381 -0.5381 -0.1520 -0.1520 0.4893 0.4893 0.7625 0.7625 0.9341 0.9341 1.1421 1.1421 1.3933 1.3933 1.5372 1.5372 1.8221 1.8221 1.9172 1.9172 2.1362 2.1362 2.2482 2.2482 2.4529 2.4529 2.5122 2.5122 4.8027 4.8027 5.0990 5.0990 5.5079 5.5079 5.7363 5.7364 5.8833 5.8834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5162 0.3449 ( 8242 PWs) bands (ev): -10.6293 -10.6293 -10.4707 -10.4707 -9.2402 -9.2402 -9.1715 -9.1715 -9.1297 -9.1297 -9.0239 -9.0239 -6.5026 -6.5026 -6.2851 -6.2851 -1.5042 -1.5042 -1.2490 -1.2490 -1.0867 -1.0867 -0.9460 -0.9460 -0.6193 -0.6193 -0.1645 -0.1645 0.5420 0.5420 0.7009 0.7009 0.9713 0.9713 1.1324 1.1324 1.3342 1.3342 1.4413 1.4413 1.7383 1.7383 1.9141 1.9141 2.0949 2.0949 2.2534 2.2534 2.4160 2.4160 2.5490 2.5490 5.0217 5.0217 5.0848 5.0848 5.3759 5.3759 5.7965 5.7965 6.0090 6.0090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5162-0.6898 ( 8242 PWs) bands (ev): -10.6130 -10.6130 -10.4812 -10.4812 -9.2374 -9.2374 -9.2278 -9.2278 -9.0699 -9.0699 -9.0459 -9.0459 -6.5103 -6.5103 -6.2597 -6.2597 -1.4325 -1.4325 -1.2544 -1.2544 -1.0576 -1.0576 -0.9592 -0.9592 -0.6823 -0.6823 -0.1592 -0.1592 0.4662 0.4662 0.7426 0.7426 0.9953 0.9953 1.0876 1.0876 1.2890 1.2890 1.5030 1.5030 1.6958 1.6958 1.9170 1.9170 2.1043 2.1043 2.2675 2.2675 2.3901 2.3901 2.5214 2.5214 4.9016 4.9016 5.0337 5.0337 5.6167 5.6167 5.7271 5.7271 5.9652 5.9653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5162-0.3449 ( 8242 PWs) bands (ev): -10.6293 -10.6293 -10.4707 -10.4707 -9.2402 -9.2402 -9.1715 -9.1715 -9.1296 -9.1296 -9.0239 -9.0239 -6.5026 -6.5026 -6.2851 -6.2851 -1.5042 -1.5042 -1.2490 -1.2490 -1.0867 -1.0867 -0.9460 -0.9460 -0.6193 -0.6193 -0.1645 -0.1645 0.5420 0.5420 0.7009 0.7009 0.9713 0.9713 1.1324 1.1324 1.3342 1.3342 1.4413 1.4413 1.7383 1.7383 1.9141 1.9141 2.0949 2.0949 2.2534 2.2534 2.4160 2.4160 2.5490 2.5490 5.0217 5.0217 5.0848 5.0848 5.3759 5.3759 5.7965 5.7965 6.0090 6.0090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3951 0.2640 ( 8264 PWs) bands (ev): -10.6199 -10.6199 -10.4934 -10.4934 -9.1890 -9.1890 -9.1617 -9.1617 -9.1225 -9.1225 -9.0663 -9.0663 -6.5364 -6.5364 -6.2688 -6.2688 -1.5884 -1.5884 -1.2571 -1.2571 -1.1085 -1.1085 -0.9588 -0.9588 -0.5147 -0.5147 -0.1319 -0.1319 0.4730 0.4730 0.7135 0.7135 0.9419 0.9419 1.2406 1.2406 1.3987 1.3987 1.4075 1.4075 1.8483 1.8483 1.9467 1.9467 2.0746 2.0746 2.2620 2.2620 2.3498 2.3498 2.5199 2.5199 5.0606 5.0606 5.0859 5.0859 5.4143 5.4143 5.6341 5.6341 6.0278 6.0400 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3951 0.6089 ( 8249 PWs) bands (ev): -10.6325 -10.6325 -10.4667 -10.4667 -9.2265 -9.2265 -9.1949 -9.1949 -9.1082 -9.1082 -9.0382 -9.0382 -6.4930 -6.4930 -6.2919 -6.2919 -1.4167 -1.4167 -1.2766 -1.2766 -1.1576 -1.1576 -0.9929 -0.9929 -0.5596 -0.5596 -0.1987 -0.1987 0.4722 0.4722 0.7344 0.7344 0.9607 0.9607 1.1258 1.1258 1.3662 1.3662 1.5360 1.5360 1.7781 1.7781 1.9351 1.9351 2.0814 2.0814 2.2456 2.2456 2.3924 2.3924 2.5496 2.5496 4.8737 4.8737 5.0625 5.0625 5.5401 5.5401 5.7064 5.7064 5.9597 5.9598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3951-0.4258 ( 8250 PWs) bands (ev): -10.6362 -10.6362 -10.4505 -10.4505 -9.2734 -9.2734 -9.1969 -9.1969 -9.1205 -9.1205 -9.0004 -9.0004 -6.4614 -6.4614 -6.3087 -6.3087 -1.3974 -1.3974 -1.2907 -1.2907 -0.9655 -0.9655 -0.9457 -0.9457 -0.7528 -0.7528 -0.2149 -0.2149 0.6035 0.6035 0.6352 0.6352 0.9725 0.9725 1.0848 1.0848 1.2991 1.2991 1.4213 1.4213 1.7231 1.7231 1.8978 1.8978 2.0510 2.0510 2.2285 2.2285 2.5115 2.5115 2.5993 2.5993 4.9422 4.9422 5.0225 5.0225 5.2838 5.2838 5.9581 5.9581 6.1012 6.1015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7138 0.1320 ( 8249 PWs) bands (ev): -10.6329 -10.6329 -10.4663 -10.4663 -9.2196 -9.2196 -9.2032 -9.2032 -9.0975 -9.0975 -9.0481 -9.0481 -6.4936 -6.4936 -6.2895 -6.2895 -1.4471 -1.4471 -1.3562 -1.3562 -1.0357 -1.0357 -0.9614 -0.9614 -0.6544 -0.6544 -0.1200 -0.1200 0.4490 0.4490 0.7698 0.7698 0.9586 0.9586 1.1842 1.1842 1.2637 1.2637 1.5266 1.5266 1.7920 1.7920 1.9169 1.9169 2.1505 2.1505 2.2210 2.2210 2.4044 2.4044 2.4980 2.4980 4.9026 4.9026 5.0313 5.0313 5.4869 5.4869 5.7907 5.7907 5.9572 5.9575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7138 0.4769 ( 8258 PWs) bands (ev): -10.7384 -10.7384 -10.4220 -10.4220 -9.1914 -9.1914 -9.1174 -9.1174 -9.0576 -9.0576 -9.0252 -9.0252 -6.7205 -6.7205 -6.2090 -6.2090 -1.5136 -1.5136 -1.3007 -1.3007 -1.1732 -1.1732 -0.9296 -0.9296 -0.8044 -0.8044 0.1525 0.1525 0.5816 0.5816 0.8104 0.8104 0.8760 0.8760 1.1340 1.1340 1.3147 1.3147 1.4935 1.4935 1.7343 1.7343 1.8071 1.8071 2.0753 2.0753 2.1655 2.1655 2.3780 2.3780 2.6806 2.6806 4.9911 4.9911 5.4256 5.4256 5.5325 5.5325 5.7116 5.7116 5.8557 5.8557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7138-0.5578 ( 8257 PWs) bands (ev): -10.7278 -10.7278 -10.4289 -10.4289 -9.1894 -9.1894 -9.1499 -9.1499 -9.0631 -9.0631 -9.0018 -9.0018 -6.7217 -6.7217 -6.1936 -6.1936 -1.4605 -1.4605 -1.2925 -1.2925 -1.1420 -1.1420 -0.9371 -0.9371 -0.8125 -0.8125 0.1307 0.1307 0.5805 0.5805 0.6782 0.6782 0.9508 0.9508 1.1365 1.1365 1.2832 1.2832 1.4233 1.4233 1.7005 1.7005 1.8828 1.8828 2.0615 2.0615 2.1373 2.1373 2.3402 2.3402 2.6995 2.6995 4.9824 4.9824 5.4135 5.4135 5.4531 5.4531 5.7878 5.7878 6.0435 6.0452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7138-0.2129 ( 8242 PWs) bands (ev): -10.6130 -10.6130 -10.4812 -10.4812 -9.2374 -9.2374 -9.2278 -9.2278 -9.0699 -9.0699 -9.0459 -9.0459 -6.5103 -6.5103 -6.2597 -6.2597 -1.4325 -1.4325 -1.2544 -1.2544 -1.0576 -1.0576 -0.9592 -0.9592 -0.6823 -0.6823 -0.1592 -0.1592 0.4662 0.4662 0.7426 0.7426 0.9953 0.9953 1.0876 1.0876 1.2890 1.2890 1.5030 1.5030 1.6958 1.6958 1.9170 1.9170 2.1043 2.1043 2.2676 2.2676 2.3901 2.3901 2.5214 2.5214 4.9016 4.9016 5.0337 5.0337 5.6167 5.6167 5.7271 5.7271 5.9652 5.9653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2422 0.5280 ( 8250 PWs) bands (ev): -10.6362 -10.6362 -10.4505 -10.4505 -9.2734 -9.2734 -9.1970 -9.1970 -9.1205 -9.1205 -9.0004 -9.0004 -6.4614 -6.4614 -6.3087 -6.3087 -1.3974 -1.3974 -1.2907 -1.2907 -0.9655 -0.9655 -0.9457 -0.9457 -0.7528 -0.7528 -0.2149 -0.2149 0.6035 0.6035 0.6352 0.6352 0.9725 0.9725 1.0848 1.0848 1.2991 1.2991 1.4213 1.4213 1.7231 1.7231 1.8978 1.8978 2.0510 2.0510 2.2285 2.2285 2.5115 2.5115 2.5993 2.5993 4.9422 4.9422 5.0225 5.0225 5.2838 5.2838 5.9581 5.9581 6.1012 6.1014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2422 0.8729 ( 8257 PWs) bands (ev): -10.7278 -10.7278 -10.4289 -10.4289 -9.1894 -9.1894 -9.1499 -9.1499 -9.0631 -9.0631 -9.0018 -9.0018 -6.7217 -6.7217 -6.1936 -6.1936 -1.4605 -1.4605 -1.2925 -1.2925 -1.1420 -1.1420 -0.9371 -0.9371 -0.8125 -0.8125 0.1307 0.1307 0.5805 0.5805 0.6782 0.6782 0.9508 0.9508 1.1365 1.1365 1.2832 1.2832 1.4233 1.4233 1.7005 1.7005 1.8828 1.8828 2.0615 2.0615 2.1373 2.1373 2.3402 2.3402 2.6995 2.6995 4.9824 4.9824 5.4135 5.4135 5.4531 5.4531 5.7878 5.7878 6.0436 6.0447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2422-0.1618 ( 8246 PWs) bands (ev): -10.7932 -10.7932 -10.4321 -10.4321 -9.0805 -9.0805 -9.0757 -9.0757 -9.0299 -9.0299 -9.0260 -9.0260 -6.9005 -6.9005 -6.1660 -6.1660 -1.5075 -1.5075 -1.3350 -1.3350 -1.0940 -1.0940 -1.0511 -1.0511 -0.8685 -0.8685 0.3089 0.3089 0.6293 0.6293 0.8472 0.8472 0.8912 0.8912 1.0198 1.0198 1.2805 1.2805 1.4613 1.4613 1.5046 1.5046 1.6622 1.6622 2.0865 2.0865 2.4193 2.4193 2.5064 2.5064 2.7370 2.7370 4.8702 4.8702 5.6078 5.6078 5.6758 5.6758 5.6833 5.6833 5.9320 5.9325 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.0000 ev ! total energy = -241.32809671 Ry Harris-Foulkes estimate = -241.32809671 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -4.05883784 Ry hartree contribution = 22.78013193 Ry xc contribution = -117.46925773 Ry ewald contribution = -142.58013307 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file AsI3.save init_run : 2.94s CPU 3.04s WALL ( 1 calls) electrons : 86.96s CPU 87.78s WALL ( 1 calls) Called by init_run: wfcinit : 2.65s CPU 2.70s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 73.49s CPU 74.17s WALL ( 9 calls) sum_band : 12.67s CPU 12.77s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.04s WALL ( 9 calls) newd : 0.75s CPU 0.77s WALL ( 9 calls) mix_rho : 0.03s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.34s WALL ( 684 calls) cegterg : 68.80s CPU 69.30s WALL ( 324 calls) Called by sum_band: sum_band:bec : 2.16s CPU 2.20s WALL ( 324 calls) addusdens : 0.34s CPU 0.33s WALL ( 9 calls) Called by *egterg: h_psi : 53.90s CPU 54.33s WALL ( 1227 calls) s_psi : 3.17s CPU 3.22s WALL ( 1227 calls) g_psi : 0.10s CPU 0.10s WALL ( 867 calls) cdiaghg : 7.83s CPU 7.93s WALL ( 1155 calls) cegterg:over : 2.10s CPU 2.05s WALL ( 867 calls) cegterg:upda : 1.49s CPU 1.59s WALL ( 867 calls) cegterg:last : 0.63s CPU 0.59s WALL ( 324 calls) cdiaghg:chol : 0.46s CPU 0.48s WALL ( 1155 calls) cdiaghg:inve : 0.28s CPU 0.30s WALL ( 1155 calls) cdiaghg:para : 0.46s CPU 0.49s WALL ( 2310 calls) Called by h_psi: h_psi:vloc : 47.14s CPU 47.49s WALL ( 1227 calls) h_psi:vnl : 6.62s CPU 6.69s WALL ( 1227 calls) add_vuspsi : 3.62s CPU 3.59s WALL ( 1227 calls) General routines calbec : 4.10s CPU 4.18s WALL ( 1551 calls) fft : 0.10s CPU 0.10s WALL ( 273 calls) ffts : 0.03s CPU 0.03s WALL ( 72 calls) fftw : 52.83s CPU 53.04s WALL ( 262068 calls) interpolate : 0.04s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 16.64s CPU 16.65s WALL ( 262413 calls) PWSCF : 1m34.01s CPU 1m36.62s WALL This run was terminated on: 11:14:27 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=