Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9: 7:18 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 34 29 8 1527 1194 183 Max 35 30 9 1532 1212 188 Sum 2475 2099 603 110101 86655 13301 bravais-lattice index = 14 lattice parameter (alat) = 12.5572 a.u. unit-cell volume = 2126.8608 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 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)= 12.557229 celldm(2)= 1.008126 celldm(3)= 1.261099 celldm(4)= -0.374607 celldm(5)= -0.005585 celldm(6)= -0.379779 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.382865 0.932595 0.000000 ) a(3) = ( -0.007043 -0.513569 1.151767 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.410538 0.189172 ) b(2) = ( 0.000000 1.072277 0.478124 ) b(3) = ( 0.000000 0.000000 0.868231 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) Si 4.00 28.08550 Si( 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= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2894104), wk = 0.0416667 k( 3) = ( 0.0000000 0.2680693 0.1195311), wk = 0.0416667 k( 4) = ( 0.0000000 0.2680693 0.4089415), wk = 0.0416667 k( 5) = ( 0.0000000 0.2680693 -0.1698793), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5361385 -0.2390622), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5361385 0.0503482), wk = 0.0416667 k( 8) = ( 0.2500000 0.1026344 0.0472931), wk = 0.0416667 k( 9) = ( 0.2500000 0.1026344 0.3367035), wk = 0.0416667 k( 10) = ( 0.2500000 0.1026344 -0.2421173), wk = 0.0416667 k( 11) = ( 0.2500000 0.3707037 0.1668242), wk = 0.0416667 k( 12) = ( 0.2500000 0.3707037 0.4562346), wk = 0.0416667 k( 13) = ( 0.2500000 0.3707037 -0.1225862), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4335041 -0.1917691), wk = 0.0416667 k( 15) = ( 0.2500000 -0.4335041 0.0976413), wk = 0.0416667 k( 16) = ( 0.2500000 -0.4335041 -0.4811795), wk = 0.0416667 k( 17) = ( 0.2500000 -0.1654348 -0.0722380), wk = 0.0416667 k( 18) = ( 0.2500000 -0.1654348 0.2171724), wk = 0.0416667 k( 19) = ( 0.2500000 -0.1654348 -0.3616484), wk = 0.0416667 k( 20) = ( -0.5000000 -0.2052689 -0.0945862), wk = 0.0208333 k( 21) = ( -0.5000000 -0.2052689 0.1948242), wk = 0.0416667 k( 22) = ( -0.5000000 0.0628004 0.0249449), wk = 0.0416667 k( 23) = ( -0.5000000 0.0628004 0.3143553), wk = 0.0416667 k( 24) = ( -0.5000000 0.0628004 -0.2644655), wk = 0.0416667 k( 25) = ( -0.5000000 -0.7414074 -0.3336485), wk = 0.0208333 k( 26) = ( -0.5000000 -0.7414074 -0.0442381), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 -0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 110101 G-vectors FFT dimensions: ( 60, 60, 75) Smooth grid: 86655 G-vectors FFT dimensions: ( 54, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 310, 116) NL pseudopotentials 0.96 Mb ( 155, 408) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1528) G-vector shells 0.01 Mb ( 1528) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.19 Mb ( 310, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.44 Mb ( 408, 2, 116) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 95.99077, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 9.8 secs per-process dynamical memory: 60.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 27.5 secs total energy = -612.21257189 Ry Harris-Foulkes estimate = -613.76350534 Ry estimated scf accuracy < 2.01399526 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 4.1 total cpu time spent up to now is 47.9 secs total energy = -611.54237990 Ry Harris-Foulkes estimate = -614.62308755 Ry estimated scf accuracy < 8.94807467 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 5.0 negative rho (up, down): 1.527E-04 0.000E+00 total cpu time spent up to now is 76.4 secs total energy = -596.06759808 Ry Harris-Foulkes estimate = -616.53051803 Ry estimated scf accuracy < 19805.55082562 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 6.9 total cpu time spent up to now is 97.7 secs total energy = -612.75166433 Ry Harris-Foulkes estimate = -613.29659307 Ry estimated scf accuracy < 10.05135160 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 5.0 negative rho (up, down): 4.659E-04 0.000E+00 total cpu time spent up to now is 123.9 secs total energy = -589.55944594 Ry Harris-Foulkes estimate = -617.64524732 Ry estimated scf accuracy < 29513.78629352 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 5.7 total cpu time spent up to now is 143.6 secs total energy = -613.12843286 Ry Harris-Foulkes estimate = -613.03258669 Ry estimated scf accuracy < 0.60477676 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-04, avg # of iterations = 2.1 total cpu time spent up to now is 157.4 secs total energy = -613.19497723 Ry Harris-Foulkes estimate = -613.15821217 Ry estimated scf accuracy < 1.59326041 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-04, avg # of iterations = 2.0 total cpu time spent up to now is 170.9 secs total energy = -613.20847035 Ry Harris-Foulkes estimate = -613.20994779 Ry estimated scf accuracy < 0.99665120 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 183.4 secs total energy = -613.20824295 Ry Harris-Foulkes estimate = -613.21182385 Ry estimated scf accuracy < 0.91918205 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-04, avg # of iterations = 2.0 total cpu time spent up to now is 197.7 secs total energy = -613.19839413 Ry Harris-Foulkes estimate = -613.22171478 Ry estimated scf accuracy < 1.95388096 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-04, avg # of iterations = 2.0 total cpu time spent up to now is 211.5 secs total energy = -613.20851799 Ry Harris-Foulkes estimate = -613.20956487 Ry estimated scf accuracy < 0.75882372 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 224.1 secs total energy = -613.16860379 Ry Harris-Foulkes estimate = -613.21242579 Ry estimated scf accuracy < 1.02985391 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-04, avg # of iterations = 4.0 negative rho (up, down): 5.126E-03 0.000E+00 total cpu time spent up to now is 248.1 secs total energy = -583.53794884 Ry Harris-Foulkes estimate = -633.22723900 Ry estimated scf accuracy < 48932.03028650 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-04, avg # of iterations = 9.2 total cpu time spent up to now is 273.0 secs total energy = -612.98323859 Ry Harris-Foulkes estimate = -613.09184104 Ry estimated scf accuracy < 0.67145680 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-04, avg # of iterations = 5.0 negative rho (up, down): 3.902E-03 0.000E+00 total cpu time spent up to now is 301.3 secs total energy = -583.60629268 Ry Harris-Foulkes estimate = -623.18016647 Ry estimated scf accuracy < 43108.16961113 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-04, avg # of iterations = 6.6 total cpu time spent up to now is 324.4 secs total energy = -613.08871758 Ry Harris-Foulkes estimate = -613.04402814 Ry estimated scf accuracy < 2.30280128 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-04, avg # of iterations = 2.0 total cpu time spent up to now is 338.2 secs total energy = -613.19720405 Ry Harris-Foulkes estimate = -613.12617140 Ry estimated scf accuracy < 0.60187929 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-04, avg # of iterations = 1.0 total cpu time spent up to now is 350.8 secs total energy = -613.20769434 Ry Harris-Foulkes estimate = -613.19865690 Ry estimated scf accuracy < 0.64879646 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-04, avg # of iterations = 1.0 total cpu time spent up to now is 363.5 secs total energy = -613.20840395 Ry Harris-Foulkes estimate = -613.20799226 Ry estimated scf accuracy < 0.64011029 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-04, avg # of iterations = 1.0 total cpu time spent up to now is 376.0 secs total energy = -613.20824495 Ry Harris-Foulkes estimate = -613.20851252 Ry estimated scf accuracy < 0.63133563 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-04, avg # of iterations = 1.0 total cpu time spent up to now is 388.3 secs total energy = -613.20786717 Ry Harris-Foulkes estimate = -613.20866989 Ry estimated scf accuracy < 0.63832939 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-04, avg # of iterations = 1.0 total cpu time spent up to now is 400.7 secs total energy = -613.18988373 Ry Harris-Foulkes estimate = -613.20820062 Ry estimated scf accuracy < 0.60260154 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-04, avg # of iterations = 4.0 total cpu time spent up to now is 418.8 secs total energy = -612.36172590 Ry Harris-Foulkes estimate = -613.54822093 Ry estimated scf accuracy < 164.16793105 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-04, avg # of iterations = 3.0 total cpu time spent up to now is 436.1 secs total energy = -613.17912921 Ry Harris-Foulkes estimate = -613.20142397 Ry estimated scf accuracy < 0.52025429 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-04, avg # of iterations = 2.0 total cpu time spent up to now is 450.2 secs total energy = -613.17150567 Ry Harris-Foulkes estimate = -613.23437431 Ry estimated scf accuracy < 2.91286551 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-04, avg # of iterations = 2.0 total cpu time spent up to now is 464.3 secs total energy = -613.19283258 Ry Harris-Foulkes estimate = -613.21250134 Ry estimated scf accuracy < 0.83274867 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-04, avg # of iterations = 1.8 total cpu time spent up to now is 477.5 secs total energy = -613.20139208 Ry Harris-Foulkes estimate = -613.20221064 Ry estimated scf accuracy < 0.03270388 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 1.2 total cpu time spent up to now is 490.1 secs total energy = -613.20125427 Ry Harris-Foulkes estimate = -613.20268815 Ry estimated scf accuracy < 0.04453840 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 1.0 total cpu time spent up to now is 502.8 secs total energy = -613.20180057 Ry Harris-Foulkes estimate = -613.20220770 Ry estimated scf accuracy < 0.02096300 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-05, avg # of iterations = 1.1 total cpu time spent up to now is 515.4 secs total energy = -613.20192661 Ry Harris-Foulkes estimate = -613.20203771 Ry estimated scf accuracy < 0.00876077 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-06, avg # of iterations = 3.0 total cpu time spent up to now is 529.9 secs total energy = -613.20149854 Ry Harris-Foulkes estimate = -613.20250617 Ry estimated scf accuracy < 0.05095193 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-06, avg # of iterations = 2.0 total cpu time spent up to now is 543.2 secs total energy = -613.20150767 Ry Harris-Foulkes estimate = -613.20200484 Ry estimated scf accuracy < 0.00658046 Ry iteration # 33 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 2.0 total cpu time spent up to now is 557.4 secs total energy = -613.20085572 Ry Harris-Foulkes estimate = -613.20304841 Ry estimated scf accuracy < 0.07420385 Ry iteration # 34 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 2.0 total cpu time spent up to now is 572.1 secs total energy = -613.20169949 Ry Harris-Foulkes estimate = -613.20212543 Ry estimated scf accuracy < 0.01129216 Ry iteration # 35 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 2.0 total cpu time spent up to now is 586.2 secs total energy = -613.20161430 Ry Harris-Foulkes estimate = -613.20222739 Ry estimated scf accuracy < 0.02402228 Ry iteration # 36 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 2.0 total cpu time spent up to now is 600.9 secs total energy = -613.20136730 Ry Harris-Foulkes estimate = -613.20252677 Ry estimated scf accuracy < 0.05096846 Ry iteration # 37 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 2.0 total cpu time spent up to now is 614.6 secs total energy = -613.20192920 Ry Harris-Foulkes estimate = -613.20194503 Ry estimated scf accuracy < 0.00033602 Ry iteration # 38 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-07, avg # of iterations = 1.4 total cpu time spent up to now is 627.6 secs total energy = -613.20193485 Ry Harris-Foulkes estimate = -613.20194093 Ry estimated scf accuracy < 0.00016172 Ry iteration # 39 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 1.0 total cpu time spent up to now is 640.6 secs total energy = -613.20193728 Ry Harris-Foulkes estimate = -613.20193904 Ry estimated scf accuracy < 0.00002095 Ry iteration # 40 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 655.4 secs total energy = -613.20193400 Ry Harris-Foulkes estimate = -613.20194226 Ry estimated scf accuracy < 0.00024448 Ry iteration # 41 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 2.5 total cpu time spent up to now is 671.1 secs total energy = -613.20192431 Ry Harris-Foulkes estimate = -613.20195101 Ry estimated scf accuracy < 0.00104095 Ry iteration # 42 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 3.0 total cpu time spent up to now is 688.0 secs total energy = -613.20191494 Ry Harris-Foulkes estimate = -613.20196355 Ry estimated scf accuracy < 0.00176198 Ry iteration # 43 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 3.0 total cpu time spent up to now is 704.3 secs total energy = -613.20193852 Ry Harris-Foulkes estimate = -613.20193855 Ry estimated scf accuracy < 0.00000063 Ry iteration # 44 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-10, avg # of iterations = 3.1 total cpu time spent up to now is 721.8 secs total energy = -613.20193852 Ry Harris-Foulkes estimate = -613.20193872 Ry estimated scf accuracy < 0.00000421 Ry iteration # 45 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 737.5 secs total energy = -613.20193862 Ry Harris-Foulkes estimate = -613.20193863 Ry estimated scf accuracy < 0.00000023 Ry iteration # 46 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 753.0 secs total energy = -613.20193859 Ry Harris-Foulkes estimate = -613.20193865 Ry estimated scf accuracy < 0.00000158 Ry iteration # 47 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 3.0 total cpu time spent up to now is 770.1 secs total energy = -613.20193843 Ry Harris-Foulkes estimate = -613.20193882 Ry estimated scf accuracy < 0.00001677 Ry iteration # 48 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 2.9 total cpu time spent up to now is 787.7 secs total energy = -613.20193861 Ry Harris-Foulkes estimate = -613.20193864 Ry estimated scf accuracy < 0.00000118 Ry iteration # 49 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 803.1 secs total energy = -613.20193862 Ry Harris-Foulkes estimate = -613.20193863 Ry estimated scf accuracy < 0.00000015 Ry iteration # 50 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 1.5 total cpu time spent up to now is 816.8 secs total energy = -613.20193863 Ry Harris-Foulkes estimate = -613.20193863 Ry estimated scf accuracy < 0.00000002 Ry iteration # 51 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-11, avg # of iterations = 2.0 total cpu time spent up to now is 832.3 secs total energy = -613.20193863 Ry Harris-Foulkes estimate = -613.20193863 Ry estimated scf accuracy < 0.00000005 Ry iteration # 52 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-11, avg # of iterations = 2.0 total cpu time spent up to now is 847.0 secs total energy = -613.20193863 Ry Harris-Foulkes estimate = -613.20193863 Ry estimated scf accuracy < 0.00000002 Ry iteration # 53 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-11, avg # of iterations = 2.0 total cpu time spent up to now is 861.9 secs total energy = -613.20193863 Ry Harris-Foulkes estimate = -613.20193863 Ry estimated scf accuracy < 0.00000001 Ry iteration # 54 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 2.0 total cpu time spent up to now is 876.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10837 PWs) bands (ev): -9.6203 -9.6203 -9.0188 -9.0188 -6.7461 -6.7461 -6.6782 -6.6782 -6.6675 -6.6675 -6.6220 -6.6220 -6.5221 -6.5221 -6.4930 -6.4930 -6.4469 -6.4469 -6.4159 -6.4159 -6.3080 -6.3080 -6.1673 -6.1673 -5.3316 -5.3316 -5.2646 -5.2646 -4.6395 -4.6395 -4.5622 -4.5622 -4.4343 -4.4343 -4.4234 -4.4234 -4.3655 -4.3655 -4.3601 -4.3601 -4.2969 -4.2969 -4.2714 -4.2714 -4.2242 -4.2242 -4.2088 -4.2088 -4.1644 -4.1644 -4.0873 -4.0873 -1.2366 -1.2366 -1.1730 -1.1730 -0.3300 -0.3300 0.3782 0.3782 0.4254 0.4254 0.6454 0.6454 1.3989 1.3989 1.7519 1.7519 1.9327 1.9327 2.1121 2.1121 2.2071 2.2071 2.7341 2.7341 3.1863 3.1863 3.6687 3.6687 3.6703 3.6703 3.9165 3.9165 3.9280 3.9280 4.4027 4.4027 4.8625 4.8625 5.5947 5.5947 5.6778 5.6778 5.9815 5.9815 6.4591 6.4591 6.9294 6.9294 7.2887 7.2887 7.7488 7.7488 8.1413 8.1413 8.7041 8.7041 9.5230 9.5230 9.6181 9.6181 10.0884 10.0884 10.2417 10.2417 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2686 0.2686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2894 ( 10850 PWs) bands (ev): -9.6121 -9.6121 -9.0274 -9.0274 -6.7437 -6.7437 -6.6843 -6.6843 -6.6502 -6.6502 -6.6263 -6.6263 -6.5064 -6.5064 -6.4966 -6.4966 -6.4517 -6.4517 -6.4260 -6.4260 -6.3207 -6.3207 -6.1961 -6.1961 -5.3152 -5.3152 -5.2474 -5.2474 -4.6352 -4.6352 -4.5601 -4.5601 -4.4362 -4.4362 -4.4250 -4.4250 -4.3687 -4.3687 -4.3378 -4.3378 -4.3173 -4.3173 -4.2711 -4.2711 -4.2252 -4.2252 -4.2085 -4.2085 -4.1654 -4.1654 -4.0846 -4.0846 -1.3021 -1.3021 -0.9447 -0.9447 -0.3417 -0.3417 0.1128 0.1128 0.4247 0.4247 0.8057 0.8057 1.3568 1.3568 1.5979 1.5979 1.7762 1.7762 2.0431 2.0431 2.3932 2.3932 2.6682 2.6682 3.4030 3.4030 3.6406 3.6406 3.8904 3.8904 4.0010 4.0010 4.1043 4.1043 4.2681 4.2681 4.8781 4.8781 5.3784 5.3784 5.6944 5.6944 5.9489 5.9489 6.4594 6.4594 6.7156 6.7156 7.3490 7.3490 7.5634 7.5634 8.0122 8.0122 8.8438 8.8438 9.3380 9.3380 9.6148 9.6148 9.8979 9.8979 10.2883 10.2883 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8006 0.8006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2681 0.1195 ( 10871 PWs) bands (ev): -9.5789 -9.5789 -9.0681 -9.0681 -6.7405 -6.7405 -6.6791 -6.6791 -6.6448 -6.6448 -6.6048 -6.6048 -6.5152 -6.5152 -6.4863 -6.4863 -6.4389 -6.4389 -6.4086 -6.4086 -6.3175 -6.3175 -6.2089 -6.2089 -5.2931 -5.2931 -5.2413 -5.2413 -4.6380 -4.6380 -4.5673 -4.5673 -4.4431 -4.4431 -4.4248 -4.4248 -4.3741 -4.3741 -4.3424 -4.3424 -4.3162 -4.3162 -4.2777 -4.2777 -4.2377 -4.2377 -4.2110 -4.2110 -4.1742 -4.1742 -4.1253 -4.1253 -1.7588 -1.7588 -1.0114 -1.0114 -0.2344 -0.2344 0.3158 0.3158 0.5114 0.5114 0.7481 0.7481 1.4826 1.4826 1.5233 1.5233 1.8939 1.8939 2.1015 2.1015 2.7130 2.7130 2.8421 2.8421 3.4808 3.4808 3.7380 3.7380 3.8557 3.8557 3.9473 3.9473 4.2755 4.2755 4.4514 4.4514 4.9508 4.9508 5.4816 5.4816 5.7331 5.7331 5.9687 5.9687 6.1222 6.1222 6.4735 6.4735 6.8959 6.8959 7.3336 7.3336 7.9666 7.9666 8.7368 8.7368 8.8837 8.8837 9.4093 9.4093 9.7035 9.7035 10.0776 10.0776 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4833 0.4833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2681 0.4089 ( 10859 PWs) bands (ev): -9.5705 -9.5705 -9.0773 -9.0773 -6.7412 -6.7412 -6.6789 -6.6789 -6.6343 -6.6343 -6.6054 -6.6054 -6.5037 -6.5037 -6.4877 -6.4877 -6.4388 -6.4388 -6.4182 -6.4182 -6.3425 -6.3425 -6.2138 -6.2138 -5.2901 -5.2901 -5.2296 -5.2296 -4.6347 -4.6347 -4.5641 -4.5641 -4.4414 -4.4414 -4.4316 -4.4316 -4.3701 -4.3701 -4.3447 -4.3447 -4.3157 -4.3157 -4.2834 -4.2834 -4.2333 -4.2333 -4.2127 -4.2127 -4.1756 -4.1756 -4.1248 -4.1248 -1.6685 -1.6685 -1.0100 -1.0100 -0.2869 -0.2869 0.2199 0.2199 0.5273 0.5273 1.0217 1.0217 1.2076 1.2076 1.4398 1.4398 1.8742 1.8742 2.0829 2.0829 2.6668 2.6668 2.8002 2.8002 3.5769 3.5769 3.9023 3.9023 4.0220 4.0220 4.0995 4.0995 4.2015 4.2015 4.4433 4.4433 4.9448 4.9448 5.3964 5.3964 5.7305 5.7305 5.8953 5.8953 6.1245 6.1245 6.3446 6.3446 6.8477 6.8477 7.3100 7.3100 8.0600 8.0600 8.4997 8.4997 8.9599 8.9599 9.3234 9.3234 9.7052 9.7052 10.0006 10.0006 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2681-0.1699 ( 10847 PWs) bands (ev): -9.5733 -9.5733 -9.0759 -9.0759 -6.7420 -6.7420 -6.6830 -6.6830 -6.6326 -6.6326 -6.6068 -6.6068 -6.5126 -6.5126 -6.4895 -6.4895 -6.4444 -6.4444 -6.4082 -6.4082 -6.3349 -6.3349 -6.1701 -6.1701 -5.3145 -5.3145 -5.2550 -5.2550 -4.6401 -4.6401 -4.5671 -4.5671 -4.4446 -4.4446 -4.4281 -4.4281 -4.3728 -4.3728 -4.3557 -4.3557 -4.3026 -4.3026 -4.2756 -4.2756 -4.2369 -4.2369 -4.2125 -4.2125 -4.1766 -4.1766 -4.1225 -4.1225 -1.4580 -1.4580 -1.2951 -1.2951 -0.2853 -0.2853 0.4369 0.4369 0.5495 0.5495 0.7594 0.7594 1.2895 1.2895 1.5361 1.5361 1.9649 1.9649 2.1081 2.1081 2.4886 2.4886 2.8211 2.8211 3.5375 3.5375 3.6881 3.6881 4.0199 4.0199 4.1041 4.1041 4.1841 4.1841 4.6388 4.6388 4.9072 4.9072 5.4320 5.4320 5.5255 5.5255 5.8267 5.8267 6.2695 6.2695 6.5241 6.5241 6.7749 6.7749 7.6366 7.6366 7.9567 7.9567 8.7686 8.7686 8.9709 8.9709 9.5225 9.5225 9.7553 9.7553 9.9399 9.9399 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5361-0.2391 ( 10848 PWs) bands (ev): -9.5279 -9.5279 -9.1270 -9.1270 -6.7404 -6.7404 -6.6732 -6.6732 -6.6169 -6.6169 -6.5928 -6.5928 -6.5032 -6.5032 -6.4816 -6.4816 -6.4201 -6.4201 -6.3993 -6.3993 -6.3385 -6.3385 -6.2539 -6.2539 -5.2515 -5.2515 -5.2185 -5.2185 -4.6354 -4.6354 -4.5706 -4.5706 -4.4475 -4.4475 -4.4366 -4.4366 -4.3664 -4.3664 -4.3494 -4.3494 -4.3192 -4.3192 -4.3011 -4.3011 -4.2409 -4.2409 -4.2252 -4.2252 -4.1757 -4.1757 -4.1637 -4.1637 -2.0256 -2.0256 -1.0662 -1.0662 -0.1768 -0.1768 0.3315 0.3315 0.4866 0.4866 1.1715 1.1715 1.2093 1.2093 1.4768 1.4768 1.8006 1.8006 2.1647 2.1647 2.8002 2.8002 3.0695 3.0695 3.7303 3.7303 3.7453 3.7453 4.2516 4.2516 4.4173 4.4173 4.5938 4.5938 4.6065 4.6065 5.2123 5.2123 5.3451 5.3451 5.5487 5.5487 5.6066 5.6066 5.9458 5.9458 6.1810 6.1810 6.5849 6.5849 6.8172 6.8172 7.9552 7.9552 8.0804 8.0804 8.5831 8.5831 9.0435 9.0435 9.4199 9.4199 9.7354 9.7354 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8351 0.8351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5361 0.0503 ( 10839 PWs) bands (ev): -9.5218 -9.5218 -9.1356 -9.1356 -6.7397 -6.7397 -6.6779 -6.6779 -6.6104 -6.6104 -6.5933 -6.5933 -6.5072 -6.5072 -6.4842 -6.4842 -6.4228 -6.4228 -6.4044 -6.4044 -6.3542 -6.3542 -6.1919 -6.1919 -5.2758 -5.2758 -5.2470 -5.2470 -4.6399 -4.6399 -4.5733 -4.5733 -4.4484 -4.4484 -4.4371 -4.4371 -4.3794 -4.3794 -4.3512 -4.3512 -4.3071 -4.3071 -4.2884 -4.2884 -4.2481 -4.2481 -4.2230 -4.2230 -4.1799 -4.1799 -4.1597 -4.1597 -1.7986 -1.7986 -1.2959 -1.2959 -0.3141 -0.3141 0.5943 0.5943 0.6565 0.6565 1.0001 1.0001 1.2082 1.2082 1.3926 1.3926 1.8023 1.8023 2.2117 2.2117 2.5931 2.5931 2.9116 2.9116 3.8078 3.8078 4.0087 4.0087 4.1106 4.1106 4.4862 4.4862 4.5885 4.5885 4.8464 4.8464 5.1565 5.1565 5.2762 5.2762 5.4088 5.4088 5.5927 5.5927 5.9641 5.9641 6.1707 6.1707 6.2905 6.2905 7.3306 7.3306 7.7688 7.7688 8.3177 8.3177 8.7369 8.7369 8.9105 8.9105 9.3414 9.3414 10.1598 10.1598 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5676 0.5676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1026 0.0473 ( 10853 PWs) bands (ev): -9.6086 -9.6086 -9.0244 -9.0244 -6.7435 -6.7435 -6.6799 -6.6799 -6.6485 -6.6485 -6.6199 -6.6199 -6.5163 -6.5163 -6.4946 -6.4946 -6.4410 -6.4410 -6.4171 -6.4171 -6.3123 -6.3123 -6.1870 -6.1870 -5.3562 -5.3562 -5.2939 -5.2939 -4.6390 -4.6390 -4.5606 -4.5606 -4.4452 -4.4452 -4.4256 -4.4256 -4.3638 -4.3638 -4.3519 -4.3519 -4.2947 -4.2947 -4.2763 -4.2763 -4.2279 -4.2279 -4.2111 -4.2111 -4.1452 -4.1452 -4.0913 -4.0913 -1.4261 -1.4261 -0.9148 -0.9148 -0.3122 -0.3122 0.0408 0.0408 0.6855 0.6855 0.8455 0.8455 1.3228 1.3228 1.4197 1.4197 1.7199 1.7199 2.3830 2.3830 2.4675 2.4675 2.8388 2.8388 3.2439 3.2439 3.7413 3.7413 3.8023 3.8023 3.8643 3.8643 4.1070 4.1070 4.2802 4.2802 4.8686 4.8686 5.2747 5.2747 5.5649 5.5649 5.9908 5.9908 6.2184 6.2184 6.8659 6.8659 7.3228 7.3228 7.8139 7.8139 8.1100 8.1100 8.8954 8.8954 9.2227 9.2227 9.6541 9.6541 9.9220 9.9220 10.3216 10.3216 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1559 0.1559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1026 0.3367 ( 10844 PWs) bands (ev): -9.6010 -9.6010 -9.0322 -9.0322 -6.7421 -6.7421 -6.6785 -6.6785 -6.6473 -6.6473 -6.6171 -6.6171 -6.5102 -6.5102 -6.4925 -6.4925 -6.4447 -6.4447 -6.4221 -6.4221 -6.2954 -6.2954 -6.2408 -6.2408 -5.3539 -5.3539 -5.2702 -5.2702 -4.6371 -4.6371 -4.5576 -4.5576 -4.4509 -4.4509 -4.4221 -4.4221 -4.3745 -4.3745 -4.3297 -4.3297 -4.3008 -4.3008 -4.2781 -4.2781 -4.2292 -4.2292 -4.2105 -4.2105 -4.1520 -4.1520 -4.0883 -4.0883 -1.3763 -1.3763 -0.7378 -0.7378 -0.4323 -0.4323 0.0840 0.0840 0.3941 0.3941 0.8078 0.8078 1.2339 1.2339 1.4841 1.4841 1.8808 1.8808 2.3594 2.3594 2.5260 2.5260 2.8489 2.8489 3.4426 3.4426 3.5330 3.5330 3.8898 3.8898 3.9308 3.9308 3.9650 3.9650 4.1986 4.1986 5.0221 5.0221 5.2266 5.2266 5.7384 5.7384 5.8865 5.8865 6.2352 6.2352 6.7518 6.7518 7.3076 7.3076 7.7015 7.7015 8.0275 8.0275 8.8702 8.8702 9.3813 9.3813 9.5238 9.5238 9.6800 9.6800 10.3029 10.3029 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1026-0.2421 ( 10860 PWs) bands (ev): -9.6014 -9.6014 -9.0325 -9.0325 -6.7423 -6.7423 -6.6801 -6.6801 -6.6391 -6.6391 -6.6229 -6.6229 -6.5101 -6.5101 -6.4961 -6.4961 -6.4461 -6.4461 -6.4179 -6.4179 -6.3309 -6.3309 -6.1870 -6.1870 -5.3716 -5.3716 -5.2729 -5.2729 -4.6352 -4.6352 -4.5605 -4.5605 -4.4469 -4.4469 -4.4319 -4.4319 -4.3693 -4.3693 -4.3374 -4.3374 -4.3089 -4.3089 -4.2711 -4.2711 -4.2212 -4.2212 -4.2091 -4.2091 -4.1492 -4.1492 -4.0911 -4.0911 -1.2506 -1.2506 -0.9548 -0.9548 -0.4639 -0.4639 0.0919 0.0919 0.5353 0.5353 1.1302 1.1302 1.1976 1.1976 1.3719 1.3719 1.6564 1.6564 2.2837 2.2837 2.5831 2.5831 2.7887 2.7887 3.2637 3.2637 3.6835 3.6835 3.8395 3.8395 3.9758 3.9758 4.0995 4.0995 4.1951 4.1951 4.9682 4.9682 5.2959 5.2959 5.7255 5.7255 5.8746 5.8746 6.5496 6.5496 6.7557 6.7557 7.1737 7.1737 7.4157 7.4157 8.3252 8.3252 8.8670 8.8670 9.1381 9.1381 9.5009 9.5009 10.0142 10.0142 10.2234 10.2234 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3707 0.1668 ( 10847 PWs) bands (ev): -9.5657 -9.5657 -9.0751 -9.0751 -6.7409 -6.7409 -6.6756 -6.6756 -6.6319 -6.6319 -6.5999 -6.5999 -6.5090 -6.5090 -6.4858 -6.4858 -6.4250 -6.4250 -6.4085 -6.4085 -6.3156 -6.3156 -6.2459 -6.2459 -5.3257 -5.3257 -5.2650 -5.2650 -4.6384 -4.6384 -4.5647 -4.5647 -4.4551 -4.4551 -4.4246 -4.4246 -4.3753 -4.3753 -4.3383 -4.3383 -4.3069 -4.3069 -4.2819 -4.2819 -4.2389 -4.2389 -4.2115 -4.2115 -4.1583 -4.1583 -4.1284 -4.1284 -1.8108 -1.8108 -0.9266 -0.9266 -0.1735 -0.1735 0.1237 0.1237 0.6173 0.6173 0.9428 0.9428 1.2194 1.2194 1.3584 1.3584 1.9616 1.9616 2.2540 2.2540 2.7825 2.7825 3.1302 3.1302 3.6540 3.6540 3.6875 3.6875 3.8752 3.8752 3.9949 3.9949 4.1399 4.1399 4.6064 4.6064 4.9078 4.9078 5.1395 5.1395 5.4543 5.4543 5.8189 5.8189 6.1233 6.1233 6.4334 6.4334 7.0453 7.0453 7.5288 7.5288 8.0257 8.0257 8.6147 8.6147 8.7995 8.7995 9.4290 9.4290 9.7558 9.7558 10.1725 10.1725 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3707 0.4562 ( 10862 PWs) bands (ev): -9.5584 -9.5584 -9.0836 -9.0836 -6.7406 -6.7406 -6.6740 -6.6740 -6.6277 -6.6277 -6.5995 -6.5995 -6.5084 -6.5084 -6.4868 -6.4868 -6.4343 -6.4343 -6.4045 -6.4045 -6.3314 -6.3314 -6.2289 -6.2289 -5.3498 -5.3498 -5.2558 -5.2558 -4.6359 -4.6359 -4.5642 -4.5642 -4.4545 -4.4545 -4.4314 -4.4314 -4.3732 -4.3732 -4.3406 -4.3406 -4.3097 -4.3097 -4.2833 -4.2833 -4.2325 -4.2325 -4.2121 -4.2121 -4.1582 -4.1582 -4.1285 -4.1285 -1.6232 -1.6232 -1.0242 -1.0242 -0.3785 -0.3785 0.2944 0.2944 0.5638 0.5638 0.9871 0.9871 1.1875 1.1875 1.4542 1.4542 1.7742 1.7742 2.2715 2.2715 2.6841 2.6841 3.0914 3.0914 3.6570 3.6570 3.7551 3.7551 3.9354 3.9354 3.9729 3.9729 4.2990 4.2990 4.4297 4.4297 4.9876 4.9876 5.1462 5.1462 5.7520 5.7520 5.9470 5.9470 6.1291 6.1291 6.5110 6.5110 6.7517 6.7517 7.1895 7.1895 8.2491 8.2491 8.5537 8.5537 8.8837 8.8837 9.1289 9.1289 9.7247 9.7247 9.9582 9.9582 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8219 0.8219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3707-0.1226 ( 10846 PWs) bands (ev): -9.5604 -9.5604 -9.0826 -9.0826 -6.7406 -6.7406 -6.6778 -6.6778 -6.6247 -6.6247 -6.6011 -6.6011 -6.5080 -6.5080 -6.4930 -6.4930 -6.4354 -6.4354 -6.4044 -6.4044 -6.3420 -6.3420 -6.1817 -6.1817 -5.3469 -5.3469 -5.2884 -5.2884 -4.6399 -4.6399 -4.5682 -4.5682 -4.4522 -4.4522 -4.4318 -4.4318 -4.3696 -4.3696 -4.3507 -4.3507 -4.3063 -4.3063 -4.2747 -4.2747 -4.2377 -4.2377 -4.2141 -4.2141 -4.1552 -4.1552 -4.1267 -4.1267 -1.5695 -1.5695 -1.2023 -1.2023 -0.1967 -0.1967 0.2385 0.2385 0.6536 0.6536 1.0005 1.0005 1.1188 1.1188 1.5540 1.5540 1.8815 1.8815 2.2673 2.2673 2.4653 2.4653 2.8947 2.8947 3.6321 3.6321 3.7477 3.7477 3.9865 3.9865 4.0969 4.0969 4.2464 4.2464 4.4334 4.4334 5.0132 5.0132 5.3300 5.3300 5.4961 5.4961 5.9125 5.9125 5.9854 5.9854 6.4392 6.4392 6.8550 6.8550 7.7121 7.7121 8.0748 8.0748 8.7329 8.7329 8.9526 8.9526 9.4720 9.4720 9.6613 9.6613 9.8732 9.8732 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9831 0.9831 0.2162 0.2162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4335-0.1918 ( 10829 PWs) bands (ev): -9.5296 -9.5296 -9.1176 -9.1176 -6.7406 -6.7406 -6.6695 -6.6695 -6.6095 -6.6095 -6.5931 -6.5931 -6.5063 -6.5063 -6.4860 -6.4860 -6.4261 -6.4261 -6.4012 -6.4012 -6.3175 -6.3175 -6.2616 -6.2616 -5.2967 -5.2967 -5.2408 -5.2408 -4.6365 -4.6365 -4.5703 -4.5703 -4.4557 -4.4557 -4.4347 -4.4347 -4.3721 -4.3721 -4.3491 -4.3491 -4.3165 -4.3165 -4.2955 -4.2955 -4.2402 -4.2402 -4.2231 -4.2231 -4.1686 -4.1686 -4.1605 -4.1605 -1.8443 -1.8443 -0.9878 -0.9878 -0.2480 -0.2480 0.0558 0.0558 0.5960 0.5960 0.8629 0.8629 1.4366 1.4366 1.4864 1.4864 1.6962 1.6962 2.0257 2.0257 2.7905 2.7905 3.1832 3.1832 3.7543 3.7543 4.0839 4.0839 4.3058 4.3058 4.3532 4.3532 4.5211 4.5211 4.7785 4.7785 5.0423 5.0423 5.0938 5.0938 5.3524 5.3524 5.8282 5.8282 5.9477 5.9477 6.2175 6.2175 6.8301 6.8301 7.2011 7.2011 8.1035 8.1035 8.2658 8.2658 8.5434 8.5434 8.9865 8.9865 9.5499 9.5499 9.7194 9.7194 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8146 0.8146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4335 0.0976 ( 10834 PWs) bands (ev): -9.5239 -9.5239 -9.1254 -9.1254 -6.7398 -6.7398 -6.6713 -6.6713 -6.6053 -6.6053 -6.5944 -6.5944 -6.5146 -6.5146 -6.4867 -6.4867 -6.4353 -6.4353 -6.4032 -6.4032 -6.3223 -6.3223 -6.2059 -6.2059 -5.3073 -5.3073 -5.2815 -5.2815 -4.6397 -4.6397 -4.5745 -4.5745 -4.4543 -4.4543 -4.4364 -4.4364 -4.3791 -4.3791 -4.3455 -4.3455 -4.3149 -4.3149 -4.2899 -4.2899 -4.2469 -4.2469 -4.2250 -4.2250 -4.1681 -4.1681 -4.1546 -4.1546 -1.5519 -1.5519 -1.2883 -1.2883 -0.2793 -0.2793 0.1271 0.1271 0.7500 0.7500 0.8904 0.8904 1.0810 1.0810 1.5233 1.5233 1.9458 1.9458 2.1147 2.1147 2.7277 2.7277 2.8041 2.8041 3.8796 3.8796 3.9196 3.9196 4.1446 4.1446 4.3522 4.3522 4.5670 4.5670 4.9626 4.9626 5.0733 5.0733 5.2345 5.2345 5.5342 5.5342 5.8560 5.8560 5.9339 5.9339 6.0113 6.0113 6.8270 6.8270 7.4030 7.4030 8.0253 8.0253 8.3711 8.3711 8.6777 8.6777 8.9669 8.9669 9.5225 9.5225 9.9631 9.9631 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9237 0.9237 0.0394 0.0394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4335-0.4812 ( 10834 PWs) bands (ev): -9.5231 -9.5231 -9.1257 -9.1257 -6.7412 -6.7412 -6.6709 -6.6709 -6.6058 -6.6058 -6.5932 -6.5932 -6.5046 -6.5046 -6.4891 -6.4891 -6.4231 -6.4231 -6.4136 -6.4136 -6.3335 -6.3335 -6.2193 -6.2193 -5.2960 -5.2960 -5.2701 -5.2701 -4.6400 -4.6400 -4.5728 -4.5728 -4.4547 -4.4547 -4.4378 -4.4378 -4.3778 -4.3778 -4.3471 -4.3471 -4.3077 -4.3077 -4.2908 -4.2908 -4.2483 -4.2483 -4.2243 -4.2243 -4.1726 -4.1726 -4.1550 -4.1550 -1.7143 -1.7143 -1.1232 -1.1232 -0.2337 -0.2337 0.0282 0.0282 0.7235 0.7235 1.1103 1.1103 1.2214 1.2214 1.4374 1.4374 1.7398 1.7398 2.0871 2.0871 2.5820 2.5820 2.9362 2.9362 3.8248 3.8248 4.0278 4.0278 4.0470 4.0470 4.4357 4.4357 4.5542 4.5542 4.9198 4.9198 5.1437 5.1437 5.2313 5.2313 5.6048 5.6048 5.6864 5.6864 5.9773 5.9773 6.1055 6.1055 6.7801 6.7801 7.3242 7.3242 7.7599 7.7599 8.3871 8.3871 8.7953 8.7953 9.2545 9.2545 9.5006 9.5006 10.1097 10.1097 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3327 0.3327 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1654-0.0722 ( 10830 PWs) bands (ev): -9.5795 -9.5795 -9.0598 -9.0598 -6.7414 -6.7414 -6.6733 -6.6733 -6.6335 -6.6335 -6.6107 -6.6107 -6.5146 -6.5146 -6.4939 -6.4939 -6.4412 -6.4412 -6.4134 -6.4134 -6.3115 -6.3115 -6.2003 -6.2003 -5.3304 -5.3304 -5.2705 -5.2705 -4.6367 -4.6367 -4.5670 -4.5670 -4.4463 -4.4463 -4.4336 -4.4336 -4.3741 -4.3741 -4.3421 -4.3421 -4.3120 -4.3120 -4.2811 -4.2811 -4.2311 -4.2311 -4.2170 -4.2170 -4.1635 -4.1635 -4.1230 -4.1230 -1.4547 -1.4547 -1.0138 -1.0138 -0.3226 -0.3226 -0.0072 -0.0072 0.5352 0.5352 0.8507 0.8507 1.1740 1.1740 1.5114 1.5114 1.9320 1.9320 2.1321 2.1321 2.6428 2.6428 2.9175 2.9175 3.5192 3.5192 3.7796 3.7796 3.9437 3.9437 4.1030 4.1030 4.3793 4.3793 4.4959 4.4959 4.8761 4.8761 5.2082 5.2082 5.7406 5.7406 6.0032 6.0032 6.2032 6.2032 6.5189 6.5189 7.2392 7.2392 7.5241 7.5241 8.3276 8.3276 8.6484 8.6484 8.9184 8.9184 9.2710 9.2710 9.7278 9.7278 10.0684 10.0684 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0693 0.0693 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1654 0.2172 ( 10833 PWs) bands (ev): -9.5736 -9.5736 -9.0669 -9.0669 -6.7433 -6.7433 -6.6721 -6.6721 -6.6313 -6.6313 -6.6100 -6.6100 -6.5099 -6.5099 -6.4942 -6.4942 -6.4484 -6.4484 -6.4138 -6.4138 -6.3016 -6.3016 -6.2084 -6.2084 -5.3313 -5.3313 -5.2803 -5.2803 -4.6401 -4.6401 -4.5656 -4.5656 -4.4489 -4.4489 -4.4299 -4.4299 -4.3713 -4.3713 -4.3481 -4.3481 -4.2996 -4.2996 -4.2866 -4.2866 -4.2394 -4.2394 -4.2159 -4.2159 -4.1668 -4.1668 -4.1193 -4.1193 -1.2825 -1.2825 -1.0820 -1.0820 -0.3942 -0.3942 -0.0436 -0.0436 0.6831 0.6831 0.8232 0.8232 1.1622 1.1622 1.5109 1.5109 1.7954 1.7954 2.1798 2.1798 2.6061 2.6061 2.7172 2.7172 3.6722 3.6722 3.7816 3.7816 3.9561 3.9561 4.0614 4.0614 4.3018 4.3018 4.6231 4.6231 5.0552 5.0552 5.2604 5.2604 5.4854 5.4854 6.0255 6.0255 6.0673 6.0673 6.6996 6.6996 7.2899 7.2899 7.6761 7.6761 7.8458 7.8458 8.8176 8.8176 9.0352 9.0352 9.4808 9.4808 9.8506 9.8506 10.0398 10.0398 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0142 0.0142 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1654-0.3616 ( 10842 PWs) bands (ev): -9.5714 -9.5714 -9.0683 -9.0683 -6.7419 -6.7419 -6.6721 -6.6721 -6.6266 -6.6266 -6.6115 -6.6115 -6.5054 -6.5054 -6.4921 -6.4921 -6.4361 -6.4361 -6.4280 -6.4280 -6.3204 -6.3204 -6.2252 -6.2252 -5.3256 -5.3256 -5.2522 -5.2522 -4.6364 -4.6364 -4.5639 -4.5639 -4.4509 -4.4509 -4.4315 -4.4315 -4.3735 -4.3735 -4.3391 -4.3391 -4.3127 -4.3127 -4.2797 -4.2797 -4.2306 -4.2306 -4.2164 -4.2164 -4.1690 -4.1690 -4.1241 -4.1241 -1.4525 -1.4525 -0.8720 -0.8720 -0.3689 -0.3689 -0.0846 -0.0846 0.5594 0.5594 0.8537 0.8537 1.1363 1.1363 1.5869 1.5869 1.6575 1.6575 2.1788 2.1788 2.7071 2.7071 2.9705 2.9705 3.6059 3.6059 3.8082 3.8082 3.9293 3.9293 3.9927 3.9927 4.3729 4.3729 4.5215 4.5215 5.0064 5.0064 5.2602 5.2602 5.6919 5.6919 5.8886 5.8886 6.0988 6.0988 6.3780 6.3780 7.3952 7.3952 7.5728 7.5728 8.1377 8.1377 8.7214 8.7214 9.0598 9.0598 9.4006 9.4006 9.6593 9.6593 9.9961 9.9961 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2053-0.0946 ( 10822 PWs) bands (ev): -9.5966 -9.5966 -9.0301 -9.0301 -6.7421 -6.7421 -6.6755 -6.6755 -6.6351 -6.6351 -6.6167 -6.6167 -6.5061 -6.5061 -6.5008 -6.5008 -6.4288 -6.4288 -6.4190 -6.4190 -6.3167 -6.3167 -6.2142 -6.2142 -5.3818 -5.3818 -5.3208 -5.3208 -4.6385 -4.6385 -4.5587 -4.5587 -4.4546 -4.4546 -4.4286 -4.4286 -4.3557 -4.3557 -4.3510 -4.3510 -4.2873 -4.2873 -4.2836 -4.2836 -4.2256 -4.2256 -4.2175 -4.2175 -4.1242 -4.1242 -4.0999 -4.0999 -1.5052 -1.5052 -0.6436 -0.6436 -0.4728 -0.4728 -0.1298 -0.1298 0.7563 0.7563 1.1317 1.1317 1.2688 1.2688 1.4518 1.4518 1.4603 1.4603 2.4555 2.4555 2.6809 2.6809 2.9541 2.9541 3.4296 3.4296 3.4316 3.4316 3.5987 3.5987 3.9592 3.9592 4.2987 4.2987 4.3134 4.3134 4.9902 4.9902 5.1616 5.1616 5.4884 5.4884 5.8573 5.8573 5.9662 5.9662 7.0151 7.0151 7.4282 7.4282 7.9695 7.9695 7.9875 7.9875 8.4779 8.4779 9.2770 9.2770 9.3179 9.3179 10.1520 10.1520 10.1994 10.1994 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.5294 0.5294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2053 0.1948 ( 10849 PWs) bands (ev): -9.5900 -9.5900 -9.0375 -9.0375 -6.7414 -6.7414 -6.6743 -6.6743 -6.6356 -6.6356 -6.6141 -6.6141 -6.5116 -6.5116 -6.4943 -6.4943 -6.4389 -6.4389 -6.4133 -6.4133 -6.3092 -6.3092 -6.2275 -6.2275 -5.4123 -5.4123 -5.2948 -5.2948 -4.6370 -4.6370 -4.5581 -4.5581 -4.4585 -4.4585 -4.4316 -4.4316 -4.3724 -4.3724 -4.3339 -4.3339 -4.2907 -4.2907 -4.2779 -4.2779 -4.2220 -4.2220 -4.2129 -4.2129 -4.1354 -4.1354 -4.0958 -4.0958 -1.3291 -1.3291 -0.7634 -0.7634 -0.5393 -0.5393 0.0153 0.0153 0.7019 0.7019 0.8487 0.8487 1.1738 1.1738 1.4187 1.4187 1.8277 1.8277 2.4587 2.4587 2.6036 2.6036 2.8741 2.8741 3.3686 3.3686 3.6887 3.6887 3.8238 3.8238 3.8814 3.8814 4.0826 4.0826 4.1387 4.1387 4.9428 4.9428 5.1601 5.1601 5.6563 5.6563 5.9407 5.9407 6.3047 6.3047 6.7914 6.7914 7.2730 7.2730 7.5194 7.5194 8.5092 8.5092 8.7547 8.7547 9.0567 9.0567 9.4625 9.4625 9.9466 9.9466 10.2294 10.2294 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8802 0.8802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0628 0.0249 ( 10823 PWs) bands (ev): -9.5664 -9.5664 -9.0667 -9.0667 -6.7418 -6.7418 -6.6691 -6.6691 -6.6227 -6.6227 -6.6030 -6.6030 -6.5081 -6.5081 -6.4934 -6.4934 -6.4279 -6.4279 -6.4154 -6.4154 -6.3125 -6.3125 -6.2337 -6.2337 -5.3648 -5.3648 -5.2917 -5.2917 -4.6371 -4.6371 -4.5642 -4.5642 -4.4583 -4.4583 -4.4334 -4.4334 -4.3727 -4.3727 -4.3422 -4.3422 -4.3005 -4.3005 -4.2829 -4.2829 -4.2318 -4.2318 -4.2190 -4.2190 -4.1484 -4.1484 -4.1269 -4.1269 -1.5523 -1.5523 -0.8047 -0.8047 -0.4779 -0.4779 -0.0428 -0.0428 0.6621 0.6621 0.9014 0.9014 1.2156 1.2156 1.4234 1.4234 1.8683 1.8683 2.1609 2.1609 2.7524 2.7524 3.0398 3.0398 3.6092 3.6092 3.7397 3.7397 3.8817 3.8817 4.1119 4.1119 4.3813 4.3813 4.5338 4.5338 5.0093 5.0093 5.1295 5.1295 5.6125 5.6125 5.8324 5.8324 6.1439 6.1439 6.4715 6.4715 7.2223 7.2223 7.7189 7.7189 8.2052 8.2052 8.5369 8.5369 8.8585 8.8585 9.2896 9.2896 9.8262 9.8262 10.0537 10.0537 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0628 0.3144 ( 10855 PWs) bands (ev): -9.5594 -9.5594 -9.0745 -9.0745 -6.7413 -6.7413 -6.6674 -6.6674 -6.6218 -6.6218 -6.6029 -6.6029 -6.5121 -6.5121 -6.4892 -6.4892 -6.4360 -6.4360 -6.4109 -6.4109 -6.3049 -6.3049 -6.2434 -6.2434 -5.3867 -5.3867 -5.2770 -5.2770 -4.6373 -4.6373 -4.5642 -4.5642 -4.4605 -4.4605 -4.4348 -4.4348 -4.3737 -4.3737 -4.3397 -4.3397 -4.3006 -4.3006 -4.2839 -4.2839 -4.2262 -4.2262 -4.2183 -4.2183 -4.1534 -4.1534 -4.1273 -4.1273 -1.3718 -1.3718 -0.9737 -0.9737 -0.4045 -0.4045 0.0085 0.0085 0.6012 0.6012 0.7279 0.7279 1.1770 1.1770 1.4865 1.4865 1.7451 1.7451 2.3541 2.3541 2.7668 2.7668 3.1484 3.1484 3.5338 3.5338 3.8352 3.8352 3.8988 3.8988 4.1123 4.1123 4.2497 4.2497 4.3858 4.3858 4.9673 4.9673 5.1718 5.1718 5.6923 5.6923 5.9128 5.9128 6.0744 6.0744 6.4812 6.4812 7.1068 7.1068 7.6956 7.6956 8.3936 8.3936 8.6199 8.6199 9.1442 9.1442 9.4374 9.4374 9.5562 9.5562 9.9619 9.9619 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9828 0.9828 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0628-0.2645 ( 10828 PWs) bands (ev): -9.5609 -9.5609 -9.0734 -9.0734 -6.7419 -6.7419 -6.6685 -6.6685 -6.6218 -6.6218 -6.6028 -6.6028 -6.5092 -6.5092 -6.4949 -6.4949 -6.4394 -6.4394 -6.4122 -6.4122 -6.2925 -6.2925 -6.2360 -6.2360 -5.3634 -5.3634 -5.3110 -5.3110 -4.6398 -4.6398 -4.5669 -4.5669 -4.4584 -4.4584 -4.4320 -4.4320 -4.3667 -4.3667 -4.3449 -4.3449 -4.3031 -4.3031 -4.2834 -4.2834 -4.2362 -4.2362 -4.2216 -4.2216 -4.1476 -4.1476 -4.1232 -4.1232 -1.4216 -1.4216 -0.9460 -0.9460 -0.4201 -0.4201 0.0168 0.0168 0.6171 0.6171 0.9594 0.9594 1.3260 1.3260 1.3422 1.3422 1.6669 1.6669 2.3551 2.3551 2.6026 2.6026 2.8316 2.8316 3.6024 3.6024 3.8440 3.8440 3.9614 3.9614 4.0944 4.0944 4.3006 4.3006 4.6580 4.6580 4.9350 4.9350 5.1864 5.1864 5.5419 5.5419 5.7215 5.7215 6.0995 6.0995 6.5927 6.5927 7.4711 7.4711 7.6880 7.6880 8.2774 8.2774 8.5768 8.5768 9.0601 9.0601 9.2547 9.2547 9.7131 9.7131 10.0169 10.0169 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7414-0.3336 ( 10786 PWs) bands (ev): -9.5310 -9.5310 -9.1085 -9.1085 -6.7409 -6.7409 -6.6654 -6.6654 -6.6005 -6.6005 -6.5945 -6.5945 -6.5002 -6.5002 -6.4992 -6.4992 -6.4269 -6.4269 -6.4122 -6.4122 -6.2862 -6.2862 -6.2756 -6.2756 -5.3418 -5.3418 -5.2630 -5.2630 -4.6376 -4.6376 -4.5699 -4.5699 -4.4588 -4.4588 -4.4388 -4.4388 -4.3730 -4.3730 -4.3513 -4.3513 -4.3075 -4.3075 -4.2992 -4.2992 -4.2314 -4.2314 -4.2295 -4.2295 -4.1614 -4.1614 -4.1560 -4.1560 -1.5728 -1.5728 -0.8667 -0.8667 -0.6142 -0.6142 -0.0343 -0.0343 0.5044 0.5044 0.8799 0.8799 1.3897 1.3897 1.6412 1.6412 1.6886 1.6886 1.9824 1.9824 2.7622 2.7622 3.1843 3.1843 3.7453 3.7453 3.9300 3.9300 4.3107 4.3107 4.5653 4.5653 4.6935 4.6935 4.7450 4.7450 4.8711 4.8711 5.0696 5.0696 5.4266 5.4266 5.7405 5.7405 6.0743 6.0743 6.1658 6.1658 7.1422 7.1422 7.7086 7.7086 7.9549 7.9549 8.4432 8.4432 8.7560 8.7560 8.9919 8.9919 9.6907 9.6907 10.0326 10.0326 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7414-0.0442 ( 10829 PWs) bands (ev): -9.5250 -9.5250 -9.1158 -9.1158 -6.7411 -6.7411 -6.6653 -6.6653 -6.5990 -6.5990 -6.5950 -6.5950 -6.5063 -6.5063 -6.4958 -6.4958 -6.4364 -6.4364 -6.4114 -6.4114 -6.2782 -6.2782 -6.2592 -6.2592 -5.3279 -5.3279 -5.3010 -5.3010 -4.6396 -4.6396 -4.5742 -4.5742 -4.4606 -4.4606 -4.4379 -4.4379 -4.3740 -4.3740 -4.3440 -4.3440 -4.3162 -4.3162 -4.2924 -4.2924 -4.2401 -4.2401 -4.2334 -4.2334 -4.1579 -4.1579 -4.1532 -4.1532 -1.4257 -1.4257 -1.0697 -1.0697 -0.5097 -0.5097 0.0012 0.0012 0.6364 0.6364 0.9756 0.9756 1.1545 1.1545 1.4591 1.4591 1.8240 1.8240 2.1547 2.1547 2.7196 2.7196 2.8042 2.8042 3.7050 3.7050 3.9848 3.9848 4.0243 4.0243 4.4857 4.4857 4.7419 4.7419 4.8521 4.8521 4.9486 4.9486 5.3009 5.3009 5.5622 5.5622 5.8527 5.8527 5.9618 5.9618 6.2106 6.2106 7.2343 7.2343 7.6229 7.6229 8.0447 8.0447 8.3922 8.3922 8.7963 8.7963 9.2801 9.2801 9.5007 9.5007 9.8788 9.8788 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6084 0.6084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9678 ev ! total energy = -613.20193863 Ry Harris-Foulkes estimate = -613.20193863 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -154.40534407 Ry hartree contribution = 133.05848454 Ry xc contribution = -171.91830639 Ry ewald contribution = -419.93616078 Ry smearing contrib. (-TS) = -0.00061193 Ry convergence has been achieved in 54 iterations Writing output data file Tl2SiS3.save init_run : 6.32s CPU 6.51s WALL ( 1 calls) electrons : 859.53s CPU 866.60s WALL ( 1 calls) Called by init_run: wfcinit : 5.34s CPU 5.47s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 727.82s CPU 733.73s WALL ( 54 calls) sum_band : 121.35s CPU 122.46s WALL ( 54 calls) v_of_rho : 0.45s CPU 0.43s WALL ( 55 calls) v_h : 0.05s CPU 0.04s WALL ( 55 calls) v_xc : 0.40s CPU 0.39s WALL ( 55 calls) newd : 9.40s CPU 9.40s WALL ( 55 calls) mix_rho : 0.39s CPU 0.39s WALL ( 54 calls) Called by c_bands: init_us_2 : 1.34s CPU 1.43s WALL ( 2834 calls) cegterg : 701.23s CPU 706.65s WALL ( 1404 calls) Called by sum_band: sum_band:bec : 19.86s CPU 19.95s WALL ( 1404 calls) addusdens : 4.27s CPU 4.27s WALL ( 54 calls) Called by *egterg: h_psi : 435.80s CPU 440.37s WALL ( 5075 calls) s_psi : 45.52s CPU 45.84s WALL ( 5075 calls) g_psi : 0.40s CPU 0.43s WALL ( 3645 calls) cdiaghg : 161.39s CPU 161.73s WALL ( 5049 calls) cegterg:over : 25.41s CPU 25.50s WALL ( 3645 calls) cegterg:upda : 13.55s CPU 13.55s WALL ( 3645 calls) cegterg:last : 7.01s CPU 7.12s WALL ( 1434 calls) cdiaghg:chol : 6.14s CPU 5.98s WALL ( 5049 calls) cdiaghg:inve : 4.28s CPU 4.37s WALL ( 5049 calls) cdiaghg:para : 10.78s CPU 10.88s WALL ( 10098 calls) Called by h_psi: h_psi:vloc : 358.80s CPU 363.52s WALL ( 5075 calls) h_psi:vnl : 76.20s CPU 76.09s WALL ( 5075 calls) add_vuspsi : 40.36s CPU 40.29s WALL ( 5075 calls) General routines calbec : 50.84s CPU 50.84s WALL ( 6479 calls) fft : 1.24s CPU 1.22s WALL ( 1689 calls) ffts : 0.17s CPU 0.20s WALL ( 436 calls) fftw : 424.16s CPU 429.89s WALL ( 1867076 calls) interpolate : 0.52s CPU 0.53s WALL ( 436 calls) Parallel routines fft_scatter : 314.09s CPU 318.95s WALL ( 1869201 calls) PWSCF : 14m38.83s CPU 14m48.73s WALL This run was terminated on: 9:22: 6 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=