Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:27 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 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 22 6 8617 1376 208 Max 76 23 7 8626 1417 217 Sum 5421 1617 459 620635 100613 15131 bravais-lattice index = 14 lattice parameter (alat) = 9.7510 a.u. unit-cell volume = 2238.6886 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 9.750986 celldm(2)= 1.110465 celldm(3)= 2.174419 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.110465 0.000000 ) a(3) = ( 0.000000 0.000000 2.174419 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.900524 -0.000000 ) b(3) = ( 0.000000 0.000000 0.459893 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) V 13.00 50.94150 V( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5552326 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0872093 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5552326 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0872093 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5552326 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0872093 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5552326 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0872093 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 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 0.1532977), wk = 0.0416667 k( 3) = ( 0.0000000 0.2251309 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2251309 0.1532977), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4502618 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4502618 0.1532977), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.1532977), wk = 0.0833333 k( 9) = ( 0.2500000 0.2251309 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2251309 0.1532977), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4502618 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4502618 0.1532977), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.1532977), wk = 0.0416667 k( 15) = ( -0.5000000 0.2251309 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2251309 0.1532977), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4502618 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4502618 0.1532977), 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 = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 620635 G-vectors FFT dimensions: ( 80, 90, 180) Smooth grid: 100613 G-vectors FFT dimensions: ( 45, 48, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.22 Mb ( 376, 212) NL pseudopotentials 1.26 Mb ( 188, 440) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.07 Mb ( 8619) G-vector shells 0.03 Mb ( 4294) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.87 Mb ( 376, 848) Each subspace H/S matrix 0.30 Mb ( 141, 141) Each matrix 2.85 Mb ( 440, 2, 212) Arrays for rho mixing 2.64 Mb ( 21600, 8) Initial potential from superposition of free atoms starting charge 175.98842, renormalised to 176.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 10.7 secs per-process dynamical memory: 86.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 27.8 secs total energy = -1432.76818680 Ry Harris-Foulkes estimate = -1439.51949151 Ry estimated scf accuracy < 8.47792277 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-03, avg # of iterations = 4.0 total cpu time spent up to now is 60.0 secs total energy = -1421.78757484 Ry Harris-Foulkes estimate = -1452.17070979 Ry estimated scf accuracy < 139.02574676 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-03, avg # of iterations = 5.0 total cpu time spent up to now is 95.5 secs total energy = -1378.41058248 Ry Harris-Foulkes estimate = -1463.16354221 Ry estimated scf accuracy < 90024.01570962 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-03, avg # of iterations = 9.4 total cpu time spent up to now is 123.7 secs total energy = -1437.18522885 Ry Harris-Foulkes estimate = -1438.65769203 Ry estimated scf accuracy < 6.23920712 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-03, avg # of iterations = 2.9 total cpu time spent up to now is 141.8 secs total energy = -1437.58374507 Ry Harris-Foulkes estimate = -1437.68478489 Ry estimated scf accuracy < 1.46806319 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 5.1 negative rho (up, down): 1.429E-04 0.000E+00 total cpu time spent up to now is 176.8 secs total energy = -1419.86744664 Ry Harris-Foulkes estimate = -1441.52393344 Ry estimated scf accuracy < 14382.48552020 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-04, avg # of iterations = 4.9 negative rho (up, down): 8.917E-04 0.000E+00 total cpu time spent up to now is 205.4 secs total energy = -1437.90347650 Ry Harris-Foulkes estimate = -1437.94544009 Ry estimated scf accuracy < 0.97008045 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-04, avg # of iterations = 1.0 negative rho (up, down): 2.426E-03 0.000E+00 total cpu time spent up to now is 220.4 secs total energy = -1437.82781615 Ry Harris-Foulkes estimate = -1437.93389010 Ry estimated scf accuracy < 0.83792581 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 4.9 negative rho (up, down): 1.831E-03 0.000E+00 total cpu time spent up to now is 245.3 secs total energy = -1437.87467001 Ry Harris-Foulkes estimate = -1438.16302052 Ry estimated scf accuracy < 1.84222201 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 1.0 negative rho (up, down): 1.619E-03 0.000E+00 total cpu time spent up to now is 260.3 secs total energy = -1437.83140970 Ry Harris-Foulkes estimate = -1437.92486638 Ry estimated scf accuracy < 0.84219978 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 3.3 negative rho (up, down): 2.201E-03 0.000E+00 total cpu time spent up to now is 280.4 secs total energy = -1437.95063042 Ry Harris-Foulkes estimate = -1437.95425562 Ry estimated scf accuracy < 0.41224393 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 1.0 negative rho (up, down): 1.533E-03 0.000E+00 total cpu time spent up to now is 295.4 secs total energy = -1438.01530485 Ry Harris-Foulkes estimate = -1437.95433731 Ry estimated scf accuracy < 0.37405065 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 4.4 negative rho (up, down): 2.995E-03 0.000E+00 total cpu time spent up to now is 320.7 secs total energy = -1437.71474710 Ry Harris-Foulkes estimate = -1438.26764800 Ry estimated scf accuracy < 6.74284313 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 4.1 negative rho (up, down): 2.741E-03 0.000E+00 total cpu time spent up to now is 346.0 secs total energy = -1437.94942116 Ry Harris-Foulkes estimate = -1437.94773362 Ry estimated scf accuracy < 0.00679135 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-06, avg # of iterations = 11.1 negative rho (up, down): 2.515E-03 0.000E+00 total cpu time spent up to now is 381.4 secs total energy = -1437.95129176 Ry Harris-Foulkes estimate = -1437.95061657 Ry estimated scf accuracy < 0.00168854 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-07, avg # of iterations = 5.7 negative rho (up, down): 2.375E-03 0.000E+00 total cpu time spent up to now is 411.0 secs total energy = -1437.95065528 Ry Harris-Foulkes estimate = -1437.95211324 Ry estimated scf accuracy < 0.00758104 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-07, avg # of iterations = 4.2 negative rho (up, down): 2.324E-03 0.000E+00 total cpu time spent up to now is 433.1 secs total energy = -1437.95100781 Ry Harris-Foulkes estimate = -1437.95110382 Ry estimated scf accuracy < 0.00072869 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-07, avg # of iterations = 1.3 negative rho (up, down): 2.333E-03 0.000E+00 total cpu time spent up to now is 448.4 secs total energy = -1437.95097793 Ry Harris-Foulkes estimate = -1437.95102629 Ry estimated scf accuracy < 0.00029971 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-07, avg # of iterations = 3.0 negative rho (up, down): 2.348E-03 0.000E+00 total cpu time spent up to now is 467.2 secs total energy = -1437.95099639 Ry Harris-Foulkes estimate = -1437.95100903 Ry estimated scf accuracy < 0.00003796 Ry iteration # 20 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-08, avg # of iterations = 4.9 negative rho (up, down): 2.363E-03 0.000E+00 total cpu time spent up to now is 494.4 secs total energy = -1437.95101024 Ry Harris-Foulkes estimate = -1437.95101158 Ry estimated scf accuracy < 0.00000521 Ry iteration # 21 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-09, avg # of iterations = 2.4 negative rho (up, down): 2.367E-03 0.000E+00 total cpu time spent up to now is 511.1 secs total energy = -1437.95101082 Ry Harris-Foulkes estimate = -1437.95101084 Ry estimated scf accuracy < 0.00000028 Ry iteration # 22 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 5.1 negative rho (up, down): 2.368E-03 0.000E+00 total cpu time spent up to now is 541.4 secs total energy = -1437.95101105 Ry Harris-Foulkes estimate = -1437.95101133 Ry estimated scf accuracy < 0.00000112 Ry iteration # 23 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 4.4 negative rho (up, down): 2.370E-03 0.000E+00 total cpu time spent up to now is 565.1 secs total energy = -1437.95101116 Ry Harris-Foulkes estimate = -1437.95101116 Ry estimated scf accuracy < 0.00000013 Ry iteration # 24 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-11, avg # of iterations = 2.1 negative rho (up, down): 2.372E-03 0.000E+00 total cpu time spent up to now is 581.7 secs total energy = -1437.95101117 Ry Harris-Foulkes estimate = -1437.95101117 Ry estimated scf accuracy < 0.00000005 Ry iteration # 25 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-11, avg # of iterations = 3.7 negative rho (up, down): 2.372E-03 0.000E+00 total cpu time spent up to now is 601.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12577 PWs) bands (ev): -58.2578 -58.2578 -58.2578 -58.2578 -58.2533 -58.2533 -58.2533 -58.2533 -32.8706 -32.8706 -32.8703 -32.8703 -32.8449 -32.8449 -32.8445 -32.8445 -32.1287 -32.1287 -32.1284 -32.1284 -32.1152 -32.1152 -32.1148 -32.1148 -31.9569 -31.9569 -31.9567 -31.9567 -31.8901 -31.8901 -31.8898 -31.8898 -11.9239 -11.9239 -11.8757 -11.8757 -11.4536 -11.4536 -11.4533 -11.4533 -10.9097 -10.9097 -10.7882 -10.7882 -10.7852 -10.7852 -10.7155 -10.7155 -10.5525 -10.5525 -10.5073 -10.5073 -10.4377 -10.4377 -10.4210 -10.4210 -5.0287 -5.0287 -5.0216 -5.0216 -5.0021 -5.0021 -4.9896 -4.9896 -4.9882 -4.9882 -4.9835 -4.9835 -4.9720 -4.9720 -4.9590 -4.9590 -2.8854 -2.8854 -2.8723 -2.8723 -2.8672 -2.8672 -2.8407 -2.8407 -2.8392 -2.8392 -2.8341 -2.8341 -2.8009 -2.8009 -2.7962 -2.7962 -2.7873 -2.7873 -2.7821 -2.7821 -2.7618 -2.7618 -2.7514 -2.7514 0.3077 0.3077 0.9034 0.9034 0.9721 0.9721 1.0371 1.0371 1.0796 1.0796 1.2316 1.2316 1.2556 1.2556 1.3178 1.3178 1.7869 1.7869 1.8461 1.8461 2.0024 2.0024 2.0507 2.0507 2.0842 2.0842 2.1317 2.1317 2.1688 2.1688 2.3856 2.3856 2.4417 2.4417 2.5154 2.5154 2.5416 2.5416 2.7565 2.7565 2.8312 2.8312 2.8314 2.8314 3.0840 3.0840 3.1027 3.1027 3.1851 3.1851 3.3739 3.3739 3.5081 3.5081 3.6210 3.6210 3.6462 3.6462 3.9070 3.9070 3.9544 3.9544 4.0586 4.0586 4.1798 4.1798 4.2207 4.2207 4.2732 4.2732 4.3968 4.3968 4.6139 4.6139 4.8119 4.8119 4.8723 4.8723 5.0225 5.0225 8.4876 8.4876 8.5108 8.5108 8.6760 8.6760 8.8676 8.8676 9.0004 9.0004 9.1045 9.1045 9.1756 9.1756 9.3017 9.3017 9.6592 9.6592 9.7252 9.7252 9.9223 9.9223 10.0116 10.0116 10.0812 10.0812 10.3931 10.3931 10.4894 10.4894 10.5912 10.5912 10.6126 10.6126 11.1081 11.1082 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 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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 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 0.1533 ( 12537 PWs) bands (ev): -58.2578 -58.2578 -58.2578 -58.2578 -58.2533 -58.2533 -58.2533 -58.2533 -32.8705 -32.8705 -32.8704 -32.8704 -32.8448 -32.8448 -32.8446 -32.8446 -32.1286 -32.1286 -32.1285 -32.1285 -32.1151 -32.1151 -32.1149 -32.1149 -31.9568 -31.9568 -31.9567 -31.9567 -31.8900 -31.8900 -31.8899 -31.8899 -11.9123 -11.9123 -11.8883 -11.8883 -11.4535 -11.4535 -11.4534 -11.4534 -10.8888 -10.8888 -10.8395 -10.8395 -10.7466 -10.7466 -10.7232 -10.7232 -10.5423 -10.5423 -10.5202 -10.5202 -10.4317 -10.4317 -10.4238 -10.4238 -5.0275 -5.0275 -5.0242 -5.0242 -4.9983 -4.9983 -4.9932 -4.9932 -4.9839 -4.9839 -4.9809 -4.9809 -4.9723 -4.9723 -4.9642 -4.9642 -2.8816 -2.8816 -2.8748 -2.8748 -2.8593 -2.8593 -2.8451 -2.8451 -2.8409 -2.8409 -2.8367 -2.8367 -2.8005 -2.8005 -2.7989 -2.7989 -2.7801 -2.7801 -2.7747 -2.7747 -2.7670 -2.7670 -2.7594 -2.7594 0.4194 0.4194 0.7137 0.7137 0.9875 0.9875 1.0082 1.0082 1.0207 1.0207 1.1134 1.1134 1.4451 1.4451 1.4509 1.4509 1.7764 1.7764 1.8718 1.8718 1.8874 1.8874 1.9413 1.9413 2.0938 2.0938 2.1466 2.1466 2.2213 2.2213 2.3602 2.3602 2.4943 2.4943 2.5074 2.5074 2.5959 2.5959 2.7237 2.7237 2.9235 2.9235 2.9385 2.9385 3.0490 3.0490 3.0905 3.0905 3.1974 3.1974 3.4479 3.4479 3.5243 3.5243 3.5613 3.5613 3.6066 3.6066 3.7213 3.7213 4.0127 4.0127 4.0712 4.0712 4.0908 4.0908 4.1565 4.1565 4.4353 4.4353 4.4885 4.4885 4.5791 4.5791 4.6583 4.6583 4.9108 4.9108 5.0560 5.0560 8.4755 8.4755 8.4916 8.4916 8.7253 8.7253 8.8224 8.8224 9.0421 9.0421 9.1380 9.1380 9.1641 9.1641 9.2555 9.2555 9.6510 9.6510 9.7030 9.7030 9.9471 9.9471 10.0001 10.0001 10.1662 10.1662 10.3034 10.3034 10.4696 10.4696 10.4876 10.4876 10.8543 10.8543 11.0462 11.0462 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2251-0.0000 ( 12584 PWs) bands (ev): -58.2571 -58.2571 -58.2571 -58.2571 -58.2539 -58.2539 -58.2539 -58.2539 -32.8686 -32.8686 -32.8650 -32.8650 -32.8505 -32.8505 -32.8467 -32.8467 -32.1302 -32.1302 -32.1239 -32.1239 -32.1220 -32.1220 -32.1131 -32.1131 -31.9530 -31.9530 -31.9395 -31.9395 -31.9045 -31.9045 -31.8937 -31.8937 -11.8601 -11.8601 -11.8211 -11.8211 -11.5296 -11.5296 -11.5274 -11.5274 -10.8611 -10.8611 -10.7822 -10.7822 -10.7776 -10.7776 -10.7269 -10.7269 -10.5350 -10.5350 -10.5054 -10.5054 -10.4581 -10.4581 -10.4421 -10.4421 -5.0241 -5.0241 -5.0207 -5.0207 -5.0075 -5.0075 -4.9945 -4.9945 -4.9864 -4.9864 -4.9806 -4.9806 -4.9680 -4.9680 -4.9600 -4.9600 -2.8792 -2.8792 -2.8737 -2.8737 -2.8638 -2.8638 -2.8509 -2.8509 -2.8288 -2.8288 -2.8216 -2.8216 -2.8082 -2.8082 -2.8008 -2.8008 -2.7846 -2.7846 -2.7758 -2.7758 -2.7676 -2.7676 -2.7588 -2.7588 0.3947 0.3947 0.8273 0.8273 0.8392 0.8392 0.8767 0.8767 1.1716 1.1716 1.1779 1.1779 1.2984 1.2984 1.3074 1.3074 1.7707 1.7707 1.8275 1.8275 1.9593 1.9593 2.0483 2.0483 2.1527 2.1527 2.1626 2.1626 2.1995 2.1995 2.2090 2.2090 2.4098 2.4098 2.4855 2.4855 2.7494 2.7494 2.8025 2.8025 2.8230 2.8230 3.0939 3.0939 3.1309 3.1309 3.2253 3.2253 3.3135 3.3135 3.3285 3.3285 3.3553 3.3553 3.4907 3.4907 3.6912 3.6912 3.8249 3.8249 4.1078 4.1078 4.1672 4.1672 4.1706 4.1706 4.2164 4.2164 4.2706 4.2706 4.3424 4.3424 4.3824 4.3824 4.7306 4.7306 4.9389 4.9389 4.9972 4.9972 8.4136 8.4136 8.5786 8.5786 8.8256 8.8256 8.8797 8.8797 8.9637 8.9637 9.0651 9.0651 9.1374 9.1374 9.3192 9.3192 9.4500 9.4500 9.6174 9.6174 9.8175 9.8175 10.0879 10.0879 10.1843 10.1843 10.2666 10.2666 10.4640 10.4640 10.6115 10.6115 10.7593 10.7593 10.9269 10.9269 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2251 0.1533 ( 12582 PWs) bands (ev): -58.2571 -58.2571 -58.2571 -58.2571 -58.2539 -58.2539 -58.2539 -58.2539 -32.8686 -32.8686 -32.8650 -32.8650 -32.8505 -32.8505 -32.8467 -32.8467 -32.1302 -32.1302 -32.1239 -32.1239 -32.1220 -32.1220 -32.1131 -32.1131 -31.9530 -31.9530 -31.9395 -31.9395 -31.9045 -31.9045 -31.8937 -31.8937 -11.8507 -11.8507 -11.8312 -11.8312 -11.5293 -11.5293 -11.5276 -11.5276 -10.8475 -10.8475 -10.8150 -10.8150 -10.7518 -10.7518 -10.7330 -10.7330 -10.5288 -10.5288 -10.5145 -10.5145 -10.4525 -10.4525 -10.4449 -10.4449 -5.0247 -5.0247 -5.0209 -5.0209 -5.0043 -5.0043 -4.9977 -4.9977 -4.9823 -4.9823 -4.9775 -4.9775 -4.9707 -4.9707 -4.9637 -4.9637 -2.8831 -2.8831 -2.8686 -2.8686 -2.8599 -2.8599 -2.8503 -2.8503 -2.8267 -2.8267 -2.8236 -2.8236 -2.8069 -2.8069 -2.8024 -2.8024 -2.7814 -2.7814 -2.7781 -2.7781 -2.7694 -2.7694 -2.7635 -2.7635 0.4917 0.4917 0.7141 0.7141 0.8539 0.8539 0.8750 0.8750 1.0946 1.0946 1.1253 1.1253 1.3182 1.3182 1.4191 1.4191 1.7548 1.7548 1.8365 1.8365 1.8828 1.8828 1.9647 1.9647 2.0744 2.0744 2.1115 2.1115 2.2405 2.2405 2.2586 2.2586 2.5850 2.5850 2.6841 2.6841 2.7344 2.7344 2.7786 2.7786 2.8632 2.8632 3.0900 3.0900 3.1223 3.1223 3.1540 3.1540 3.2619 3.2619 3.3259 3.3259 3.3956 3.3956 3.5496 3.5496 3.6883 3.6883 3.8525 3.8525 3.9380 3.9380 3.9974 3.9974 4.2460 4.2460 4.2563 4.2563 4.3063 4.3063 4.3251 4.3251 4.5087 4.5087 4.7320 4.7320 4.8303 4.8303 4.9967 4.9967 8.4541 8.4541 8.5328 8.5328 8.8348 8.8348 8.8785 8.8785 8.9777 8.9777 9.0302 9.0302 9.2447 9.2447 9.3435 9.3435 9.4011 9.4011 9.5669 9.5669 9.9511 9.9511 10.0928 10.0928 10.2281 10.2281 10.2903 10.2903 10.4116 10.4116 10.6130 10.6130 10.7027 10.7027 10.9030 10.9030 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0000-0.4503 0.0000 ( 12592 PWs) bands (ev): -58.2555 -58.2555 -58.2555 -58.2555 -58.2555 -58.2555 -58.2555 -58.2555 -32.8604 -32.8604 -32.8604 -32.8604 -32.8553 -32.8553 -32.8553 -32.8553 -32.1281 -32.1281 -32.1281 -32.1281 -32.1177 -32.1177 -32.1177 -32.1177 -31.9305 -31.9305 -31.9305 -31.9305 -31.9136 -31.9136 -31.9136 -31.9136 -11.7004 -11.7004 -11.7004 -11.7004 -11.6826 -11.6826 -11.6826 -11.6826 -10.7783 -10.7783 -10.7783 -10.7783 -10.7716 -10.7716 -10.7716 -10.7716 -10.4921 -10.4921 -10.4921 -10.4921 -10.4899 -10.4899 -10.4899 -10.4899 -5.0187 -5.0187 -5.0187 -5.0187 -5.0068 -5.0068 -5.0068 -5.0068 -4.9814 -4.9814 -4.9814 -4.9814 -4.9626 -4.9626 -4.9626 -4.9626 -2.8718 -2.8718 -2.8718 -2.8718 -2.8555 -2.8555 -2.8555 -2.8555 -2.8292 -2.8292 -2.8292 -2.8292 -2.7989 -2.7989 -2.7989 -2.7989 -2.7811 -2.7811 -2.7811 -2.7811 -2.7678 -2.7678 -2.7678 -2.7678 0.6208 0.6208 0.6208 0.6208 0.7590 0.7590 0.7590 0.7590 1.1056 1.1056 1.1056 1.1056 1.3808 1.3808 1.3808 1.3808 1.7610 1.7610 1.7610 1.7610 1.9964 1.9964 1.9964 1.9964 2.1921 2.1921 2.1921 2.1921 2.2288 2.2288 2.2288 2.2288 2.3325 2.3325 2.3325 2.3325 2.9159 2.9159 2.9159 2.9159 2.9626 2.9626 2.9626 2.9626 3.1714 3.1714 3.1714 3.1714 3.4182 3.4182 3.4182 3.4182 3.6068 3.6068 3.6068 3.6068 3.8442 3.8442 3.8442 3.8442 3.9182 3.9182 3.9182 3.9182 3.9983 3.9983 3.9983 3.9983 4.4087 4.4087 4.4087 4.4087 4.5204 4.5204 4.5204 4.5204 4.9765 4.9765 4.9765 4.9765 8.5115 8.5115 8.5115 8.5115 8.6862 8.6862 8.6862 8.6862 9.0552 9.0552 9.0552 9.0552 9.3618 9.3618 9.3618 9.3618 9.6134 9.6134 9.6134 9.6134 9.8148 9.8148 9.8148 9.8148 10.1774 10.1774 10.1774 10.1774 10.4519 10.4519 10.4519 10.4519 10.9536 10.9536 10.9536 10.9536 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.0000-0.4503 0.1533 ( 12574 PWs) bands (ev): -58.2555 -58.2555 -58.2555 -58.2555 -58.2555 -58.2555 -58.2555 -58.2555 -32.8604 -32.8604 -32.8604 -32.8604 -32.8553 -32.8553 -32.8553 -32.8553 -32.1281 -32.1281 -32.1281 -32.1281 -32.1177 -32.1177 -32.1177 -32.1177 -31.9305 -31.9305 -31.9305 -31.9305 -31.9136 -31.9136 -31.9136 -31.9136 -11.6961 -11.6961 -11.6961 -11.6961 -11.6869 -11.6869 -11.6869 -11.6869 -10.7780 -10.7780 -10.7780 -10.7780 -10.7717 -10.7717 -10.7717 -10.7717 -10.4917 -10.4917 -10.4917 -10.4917 -10.4904 -10.4904 -10.4904 -10.4904 -5.0162 -5.0162 -5.0162 -5.0162 -5.0101 -5.0101 -5.0101 -5.0101 -4.9766 -4.9766 -4.9766 -4.9766 -4.9664 -4.9664 -4.9664 -4.9664 -2.8684 -2.8684 -2.8684 -2.8684 -2.8604 -2.8604 -2.8604 -2.8604 -2.8217 -2.8217 -2.8217 -2.8217 -2.8005 -2.8005 -2.8005 -2.8005 -2.7810 -2.7810 -2.7810 -2.7810 -2.7723 -2.7723 -2.7723 -2.7723 0.6661 0.6661 0.6661 0.6661 0.7357 0.7357 0.7357 0.7357 1.1490 1.1490 1.1490 1.1490 1.2889 1.2889 1.2889 1.2889 1.7682 1.7682 1.7682 1.7682 1.8311 1.8311 1.8311 1.8311 2.2020 2.2020 2.2020 2.2020 2.2256 2.2256 2.2256 2.2256 2.6418 2.6418 2.6418 2.6418 2.8869 2.8869 2.8869 2.8869 2.9775 2.9775 2.9775 2.9775 3.0817 3.0817 3.0817 3.0817 3.4633 3.4633 3.4633 3.4633 3.5598 3.5598 3.5598 3.5598 3.8568 3.8568 3.8568 3.8568 3.8941 3.8941 3.8941 3.8941 4.0698 4.0698 4.0698 4.0698 4.2423 4.2423 4.2423 4.2423 4.6792 4.6792 4.6792 4.6792 4.8719 4.8719 4.8719 4.8719 8.5564 8.5564 8.5564 8.5564 8.6415 8.6415 8.6415 8.6415 9.1880 9.1880 9.1880 9.1880 9.3647 9.3647 9.3647 9.3647 9.6048 9.6048 9.6048 9.6048 9.8268 9.8268 9.8268 9.8268 10.1250 10.1250 10.1250 10.1250 10.3531 10.3531 10.3531 10.3531 10.9592 10.9592 10.9592 10.9592 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.2500-0.0000-0.0000 ( 12550 PWs) bands (ev): -58.2578 -58.2578 -58.2578 -58.2578 -58.2533 -58.2533 -58.2533 -58.2533 -32.8706 -32.8706 -32.8704 -32.8704 -32.8449 -32.8449 -32.8446 -32.8446 -32.1288 -32.1288 -32.1285 -32.1285 -32.1153 -32.1153 -32.1149 -32.1149 -31.9569 -31.9569 -31.9567 -31.9567 -31.8901 -31.8901 -31.8898 -31.8898 -11.9036 -11.9036 -11.8601 -11.8601 -11.4533 -11.4533 -11.4530 -11.4530 -10.8840 -10.8840 -10.7786 -10.7786 -10.7539 -10.7539 -10.7156 -10.7156 -10.5680 -10.5680 -10.5225 -10.5225 -10.4497 -10.4497 -10.4388 -10.4388 -5.0290 -5.0290 -5.0210 -5.0210 -5.0060 -5.0060 -4.9932 -4.9932 -4.9831 -4.9831 -4.9794 -4.9794 -4.9666 -4.9666 -4.9543 -4.9543 -2.8851 -2.8851 -2.8731 -2.8731 -2.8692 -2.8692 -2.8484 -2.8484 -2.8311 -2.8311 -2.8266 -2.8266 -2.7969 -2.7969 -2.7881 -2.7881 -2.7859 -2.7859 -2.7748 -2.7748 -2.7551 -2.7551 -2.7521 -2.7521 0.2206 0.2206 0.5643 0.5643 0.9673 0.9673 0.9709 0.9709 0.9890 0.9890 1.0230 1.0230 1.1648 1.1648 1.2856 1.2856 1.5901 1.5901 1.7168 1.7168 1.8090 1.8090 1.9519 1.9519 1.9871 1.9871 2.1455 2.1455 2.2507 2.2507 2.4673 2.4673 2.5899 2.5899 2.6091 2.6091 2.6185 2.6185 2.7534 2.7534 2.7946 2.7946 3.0418 3.0418 3.0562 3.0562 3.3005 3.3005 3.3215 3.3215 3.5057 3.5057 3.5597 3.5597 3.6142 3.6142 3.6852 3.6852 3.8108 3.8108 4.0917 4.0917 4.2630 4.2630 4.3266 4.3266 4.3346 4.3346 4.4527 4.4527 4.4571 4.4571 4.6176 4.6176 4.7690 4.7690 4.8025 4.8025 4.9890 4.9890 8.3793 8.3793 8.5660 8.5660 8.6008 8.6008 8.8482 8.8482 8.9842 8.9842 9.1207 9.1207 9.1961 9.1961 9.3362 9.3362 9.5736 9.5736 9.7440 9.7440 9.8576 9.8576 9.9233 9.9233 10.0618 10.0618 10.2928 10.2928 10.4226 10.4226 10.5436 10.5436 10.6936 10.6936 10.7860 10.7860 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.2500-0.0000 0.1533 ( 12534 PWs) bands (ev): -58.2578 -58.2578 -58.2578 -58.2578 -58.2533 -58.2533 -58.2533 -58.2533 -32.8706 -32.8706 -32.8704 -32.8704 -32.8449 -32.8449 -32.8447 -32.8447 -32.1287 -32.1287 -32.1286 -32.1286 -32.1152 -32.1152 -32.1150 -32.1150 -31.9569 -31.9569 -31.9568 -31.9568 -31.8900 -31.8900 -31.8899 -31.8899 -11.8931 -11.8931 -11.8714 -11.8714 -11.4532 -11.4532 -11.4531 -11.4531 -10.8637 -10.8637 -10.8165 -10.8165 -10.7333 -10.7333 -10.7195 -10.7195 -10.5565 -10.5565 -10.5341 -10.5341 -10.4460 -10.4460 -10.4408 -10.4408 -5.0277 -5.0277 -5.0241 -5.0241 -5.0015 -5.0015 -4.9957 -4.9957 -4.9803 -4.9803 -4.9775 -4.9775 -4.9664 -4.9664 -4.9591 -4.9591 -2.8814 -2.8814 -2.8749 -2.8749 -2.8632 -2.8632 -2.8525 -2.8525 -2.8323 -2.8323 -2.8282 -2.8282 -2.7940 -2.7940 -2.7915 -2.7915 -2.7802 -2.7802 -2.7692 -2.7692 -2.7614 -2.7614 -2.7578 -2.7578 0.2969 0.2969 0.4683 0.4683 0.9615 0.9615 0.9826 0.9826 0.9937 0.9937 1.0091 1.0091 1.1609 1.1609 1.2327 1.2327 1.7170 1.7170 1.7411 1.7411 1.7839 1.7839 1.9021 1.9021 2.0481 2.0481 2.1658 2.1658 2.2155 2.2155 2.3988 2.3988 2.4317 2.4317 2.5512 2.5512 2.6621 2.6621 2.7414 2.7414 2.9770 2.9770 3.1406 3.1406 3.1758 3.1758 3.2164 3.2164 3.3289 3.3289 3.4723 3.4723 3.6007 3.6007 3.6419 3.6419 3.6742 3.6742 3.7928 3.7928 4.1202 4.1202 4.1697 4.1697 4.1997 4.1997 4.2587 4.2587 4.5134 4.5134 4.5689 4.5689 4.5899 4.5899 4.6377 4.6377 4.9350 4.9350 4.9802 4.9802 8.4506 8.4506 8.5555 8.5555 8.6438 8.6438 8.7500 8.7500 9.0567 9.0567 9.1130 9.1130 9.1922 9.1922 9.2463 9.2463 9.5879 9.5879 9.6561 9.6561 9.9255 9.9255 9.9549 9.9549 10.0970 10.0970 10.2252 10.2252 10.3909 10.3909 10.4419 10.4419 10.7748 10.7748 10.8134 10.8134 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2251-0.0000 ( 12568 PWs) bands (ev): -58.2571 -58.2571 -58.2571 -58.2571 -58.2539 -58.2539 -58.2539 -58.2539 -32.8686 -32.8686 -32.8651 -32.8651 -32.8505 -32.8505 -32.8468 -32.8468 -32.1303 -32.1303 -32.1240 -32.1240 -32.1221 -32.1221 -32.1132 -32.1132 -31.9530 -31.9530 -31.9396 -31.9396 -31.9046 -31.9046 -31.8937 -31.8937 -11.8419 -11.8419 -11.8071 -11.8071 -11.5255 -11.5255 -11.5229 -11.5229 -10.8396 -10.8396 -10.7710 -10.7710 -10.7514 -10.7514 -10.7224 -10.7224 -10.5504 -10.5504 -10.5213 -10.5213 -10.4714 -10.4714 -10.4593 -10.4593 -5.0244 -5.0244 -5.0209 -5.0209 -5.0102 -5.0102 -4.9968 -4.9968 -4.9820 -4.9820 -4.9751 -4.9751 -4.9642 -4.9642 -4.9546 -4.9546 -2.8811 -2.8811 -2.8739 -2.8739 -2.8639 -2.8639 -2.8491 -2.8491 -2.8255 -2.8255 -2.8205 -2.8205 -2.8029 -2.8029 -2.7933 -2.7933 -2.7786 -2.7786 -2.7723 -2.7723 -2.7627 -2.7627 -2.7549 -2.7549 0.2955 0.2955 0.5999 0.5999 0.7854 0.7854 0.9282 0.9282 1.0267 1.0267 1.0949 1.0949 1.1364 1.1364 1.2691 1.2691 1.6067 1.6067 1.6290 1.6290 1.7870 1.7870 1.8489 1.8489 1.9427 1.9427 2.0264 2.0264 2.1833 2.1833 2.5032 2.5032 2.5131 2.5131 2.7087 2.7087 2.7152 2.7152 2.7998 2.7998 2.9973 2.9973 3.1198 3.1198 3.2661 3.2661 3.3446 3.3446 3.3597 3.3597 3.3762 3.3762 3.5218 3.5218 3.5488 3.5488 3.6885 3.6885 3.9784 3.9784 4.0075 4.0075 4.1589 4.1589 4.2729 4.2729 4.3575 4.3575 4.3850 4.3850 4.4808 4.4808 4.5345 4.5345 4.7900 4.7900 4.8103 4.8103 4.9421 4.9421 8.3897 8.3897 8.6395 8.6395 8.7648 8.7648 8.8666 8.8666 9.0182 9.0182 9.0829 9.0829 9.1864 9.1864 9.2377 9.2377 9.5824 9.5824 9.7273 9.7273 9.8487 9.8487 10.0147 10.0147 10.1419 10.1419 10.2688 10.2688 10.3228 10.3228 10.4736 10.4736 10.7963 10.7963 10.9317 10.9317 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2251 0.1533 ( 12563 PWs) bands (ev): -58.2571 -58.2571 -58.2571 -58.2571 -58.2539 -58.2539 -58.2539 -58.2539 -32.8686 -32.8686 -32.8651 -32.8651 -32.8505 -32.8505 -32.8468 -32.8468 -32.1303 -32.1303 -32.1240 -32.1240 -32.1221 -32.1221 -32.1132 -32.1132 -31.9530 -31.9530 -31.9396 -31.9396 -31.9046 -31.9046 -31.8937 -31.8937 -11.8336 -11.8336 -11.8160 -11.8160 -11.5253 -11.5253 -11.5230 -11.5230 -10.8261 -10.8261 -10.7949 -10.7949 -10.7376 -10.7376 -10.7257 -10.7257 -10.5437 -10.5437 -10.5295 -10.5295 -10.4674 -10.4674 -10.4614 -10.4614 -5.0251 -5.0251 -5.0212 -5.0212 -5.0067 -5.0067 -4.9996 -4.9996 -4.9781 -4.9781 -4.9731 -4.9731 -4.9664 -4.9664 -4.9580 -4.9580 -2.8844 -2.8844 -2.8709 -2.8709 -2.8581 -2.8581 -2.8492 -2.8492 -2.8261 -2.8261 -2.8199 -2.8199 -2.8012 -2.8012 -2.7944 -2.7944 -2.7765 -2.7765 -2.7728 -2.7728 -2.7637 -2.7637 -2.7618 -2.7618 0.3647 0.3647 0.5174 0.5174 0.8087 0.8087 0.8819 0.8819 1.0445 1.0445 1.0769 1.0769 1.1574 1.1574 1.2150 1.2150 1.6666 1.6666 1.7536 1.7536 1.7912 1.7912 1.8489 1.8489 1.9167 1.9167 2.0373 2.0373 2.0604 2.0604 2.2249 2.2249 2.6121 2.6121 2.7239 2.7239 2.8824 2.8824 2.9249 2.9249 3.0088 3.0088 3.1202 3.1202 3.2303 3.2303 3.2544 3.2544 3.3879 3.3879 3.4513 3.4513 3.4973 3.4973 3.5992 3.5992 3.7100 3.7100 3.9410 3.9410 4.0175 4.0175 4.0993 4.0993 4.2499 4.2499 4.3158 4.3158 4.3421 4.3421 4.4178 4.4178 4.6357 4.6357 4.6959 4.6959 4.9060 4.9060 4.9373 4.9373 8.4515 8.4515 8.5812 8.5812 8.7718 8.7718 8.8038 8.8038 9.0289 9.0289 9.1042 9.1042 9.2267 9.2267 9.2595 9.2595 9.5466 9.5466 9.6707 9.6707 9.8994 9.8994 9.9866 9.9866 10.1784 10.1784 10.2782 10.2782 10.3925 10.3925 10.5015 10.5015 10.8304 10.8304 10.9450 10.9450 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.2500-0.4503 0.0000 ( 12584 PWs) bands (ev): -58.2555 -58.2555 -58.2555 -58.2555 -58.2555 -58.2555 -58.2555 -58.2555 -32.8605 -32.8605 -32.8605 -32.8605 -32.8553 -32.8553 -32.8553 -32.8553 -32.1282 -32.1282 -32.1282 -32.1282 -32.1178 -32.1178 -32.1178 -32.1178 -31.9305 -31.9305 -31.9305 -31.9305 -31.9136 -31.9136 -31.9136 -31.9136 -11.6883 -11.6883 -11.6881 -11.6881 -11.6728 -11.6728 -11.6727 -11.6727 -10.7672 -10.7672 -10.7646 -10.7646 -10.7547 -10.7547 -10.7511 -10.7511 -10.5101 -10.5101 -10.5067 -10.5067 -10.5063 -10.5063 -10.5046 -10.5046 -5.0198 -5.0198 -5.0197 -5.0197 -5.0083 -5.0083 -5.0077 -5.0077 -4.9792 -4.9792 -4.9734 -4.9734 -4.9607 -4.9607 -4.9552 -4.9552 -2.8735 -2.8735 -2.8732 -2.8732 -2.8568 -2.8568 -2.8549 -2.8549 -2.8257 -2.8257 -2.8208 -2.8208 -2.7925 -2.7925 -2.7897 -2.7897 -2.7818 -2.7818 -2.7790 -2.7790 -2.7642 -2.7642 -2.7588 -2.7588 0.5050 0.5050 0.5066 0.5066 0.7472 0.7472 0.7480 0.7480 1.0780 1.0780 1.0788 1.0788 1.1919 1.1919 1.1952 1.1952 1.6030 1.6030 1.6156 1.6156 1.8281 1.8281 1.8410 1.8410 1.8457 1.8457 1.8519 1.8519 2.2922 2.2922 2.3105 2.3105 2.5668 2.5668 2.5671 2.5671 3.0119 3.0119 3.0161 3.0161 3.0287 3.0287 3.0307 3.0307 3.2412 3.2412 3.2426 3.2426 3.5653 3.5653 3.5746 3.5746 3.6421 3.6421 3.6439 3.6439 3.8149 3.8149 3.8292 3.8292 3.9271 3.9271 3.9330 3.9330 4.1279 4.1279 4.1330 4.1330 4.4951 4.4951 4.4982 4.4982 4.6713 4.6713 4.6722 4.6722 4.8712 4.8712 4.8725 4.8725 8.5308 8.5308 8.5586 8.5586 8.7356 8.7356 8.7535 8.7535 9.1992 9.1992 9.2085 9.2085 9.2881 9.2881 9.3884 9.3884 9.5387 9.5387 9.5770 9.5770 9.8784 9.8784 9.9733 9.9733 10.0825 10.0825 10.1555 10.1555 10.4401 10.4401 10.4818 10.4818 10.9701 10.9701 10.9761 10.9761 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 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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 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 = 0.2500-0.4503 0.1533 ( 12596 PWs) bands (ev): -58.2555 -58.2555 -58.2555 -58.2555 -58.2555 -58.2555 -58.2555 -58.2555 -32.8605 -32.8605 -32.8605 -32.8605 -32.8553 -32.8553 -32.8553 -32.8553 -32.1282 -32.1282 -32.1282 -32.1282 -32.1178 -32.1178 -32.1178 -32.1178 -31.9305 -31.9305 -31.9305 -31.9305 -31.9136 -31.9136 -31.9136 -31.9136 -11.6847 -11.6847 -11.6846 -11.6846 -11.6764 -11.6764 -11.6763 -11.6763 -10.7648 -10.7648 -10.7620 -10.7620 -10.7570 -10.7570 -10.7537 -10.7537 -10.5095 -10.5095 -10.5074 -10.5074 -10.5061 -10.5061 -10.5048 -10.5048 -5.0172 -5.0172 -5.0171 -5.0171 -5.0114 -5.0114 -5.0111 -5.0111 -4.9746 -4.9746 -4.9690 -4.9690 -4.9645 -4.9645 -4.9590 -4.9590 -2.8699 -2.8699 -2.8695 -2.8695 -2.8617 -2.8617 -2.8607 -2.8607 -2.8172 -2.8172 -2.8131 -2.8131 -2.7938 -2.7938 -2.7922 -2.7922 -2.7833 -2.7833 -2.7754 -2.7754 -2.7696 -2.7696 -2.7647 -2.7647 0.5564 0.5564 0.5581 0.5581 0.6746 0.6746 0.6761 0.6761 1.1108 1.1108 1.1114 1.1114 1.1641 1.1641 1.1659 1.1659 1.6894 1.6894 1.7023 1.7023 1.8050 1.8050 1.8064 1.8064 1.8694 1.8694 1.8870 1.8870 2.0440 2.0440 2.0581 2.0581 2.8482 2.8482 2.8517 2.8517 3.0094 3.0094 3.0133 3.0133 3.0301 3.0301 3.0317 3.0317 3.1615 3.1615 3.1624 3.1624 3.5929 3.5929 3.5994 3.5994 3.6392 3.6392 3.6408 3.6408 3.8312 3.8312 3.8386 3.8386 3.8926 3.8926 3.8958 3.8958 4.1896 4.1896 4.1896 4.1896 4.3504 4.3504 4.3541 4.3541 4.7558 4.7558 4.7595 4.7595 4.8385 4.8385 4.8410 4.8410 8.5750 8.5750 8.6029 8.6029 8.6819 8.6819 8.7014 8.7014 9.2083 9.2083 9.2229 9.2229 9.2688 9.2688 9.3091 9.3091 9.6295 9.6295 9.6939 9.6939 9.8924 9.8924 9.9241 9.9241 10.1375 10.1375 10.1860 10.1860 10.3789 10.3789 10.4156 10.4156 10.9991 10.9991 11.0010 11.0010 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 ( 12586 PWs) bands (ev): -58.2578 -58.2578 -58.2578 -58.2578 -58.2533 -58.2533 -58.2533 -58.2533 -32.8707 -32.8707 -32.8704 -32.8704 -32.8450 -32.8450 -32.8447 -32.8447 -32.1289 -32.1289 -32.1286 -32.1286 -32.1154 -32.1154 -32.1150 -32.1150 -31.9569 -31.9569 -31.9567 -31.9567 -31.8901 -31.8901 -31.8899 -31.8899 -11.8829 -11.8829 -11.8442 -11.8442 -11.4530 -11.4530 -11.4528 -11.4528 -10.8559 -10.8559 -10.7627 -10.7627 -10.7226 -10.7226 -10.7159 -10.7159 -10.5843 -10.5843 -10.5413 -10.5413 -10.4656 -10.4656 -10.4575 -10.4575 -5.0291 -5.0291 -5.0200 -5.0200 -5.0100 -5.0100 -4.9931 -4.9931 -4.9811 -4.9811 -4.9754 -4.9754 -4.9626 -4.9626 -4.9489 -4.9489 -2.8830 -2.8830 -2.8753 -2.8753 -2.8716 -2.8716 -2.8532 -2.8532 -2.8238 -2.8238 -2.8212 -2.8212 -2.7978 -2.7978 -2.7849 -2.7849 -2.7710 -2.7710 -2.7690 -2.7690 -2.7537 -2.7537 -2.7484 -2.7484 0.1413 0.1413 0.2333 0.2333 0.7365 0.7365 0.9701 0.9701 1.0041 1.0041 1.0073 1.0073 1.1702 1.1702 1.2668 1.2668 1.4886 1.4886 1.6435 1.6435 1.6439 1.6439 1.8071 1.8071 2.0397 2.0397 2.0896 2.0896 2.1622 2.1622 2.4622 2.4622 2.4892 2.4892 2.6719 2.6719 2.6880 2.6880 2.6909 2.6909 2.7673 2.7673 3.0508 3.0508 3.1008 3.1008 3.3580 3.3580 3.4293 3.4293 3.7116 3.7116 3.7407 3.7407 3.7441 3.7441 3.9362 3.9362 4.0449 4.0449 4.1683 4.1683 4.2336 4.2336 4.2550 4.2550 4.3552 4.3552 4.5169 4.5169 4.6194 4.6194 4.6845 4.6845 4.7194 4.7194 4.7579 4.7579 5.1083 5.1083 8.3085 8.3085 8.5253 8.5253 8.7021 8.7021 8.7585 8.7585 8.8124 8.8124 9.0280 9.0280 9.1754 9.1754 9.3932 9.3932 9.4690 9.4690 9.5851 9.5851 9.6134 9.6134 9.8700 9.8700 10.0582 10.0582 10.3262 10.3262 10.3410 10.3410 10.5312 10.5312 10.7326 10.7326 10.8914 10.8914 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.1533 ( 12576 PWs) bands (ev): -58.2578 -58.2578 -58.2578 -58.2578 -58.2533 -58.2533 -58.2533 -58.2533 -32.8706 -32.8706 -32.8705 -32.8705 -32.8449 -32.8449 -32.8448 -32.8448 -32.1288 -32.1288 -32.1286 -32.1286 -32.1153 -32.1153 -32.1151 -32.1151 -31.9569 -31.9569 -31.9568 -31.9568 -31.8900 -31.8900 -31.8899 -31.8899 -11.8735 -11.8735 -11.8542 -11.8542 -11.4529 -11.4529 -11.4528 -11.4528 -10.8359 -10.8359 -10.7911 -10.7911 -10.7190 -10.7190 -10.7154 -10.7154 -10.5705 -10.5705 -10.5495 -10.5495 -10.4639 -10.4639 -10.4598 -10.4598 -5.0278 -5.0278 -5.0239 -5.0239 -5.0043 -5.0043 -4.9968 -4.9968 -4.9779 -4.9779 -4.9742 -4.9742 -4.9615 -4.9615 -4.9537 -4.9537 -2.8807 -2.8807 -2.8749 -2.8749 -2.8670 -2.8670 -2.8558 -2.8558 -2.8267 -2.8267 -2.8236 -2.8236 -2.7879 -2.7879 -2.7845 -2.7845 -2.7772 -2.7772 -2.7632 -2.7632 -2.7595 -2.7595 -2.7521 -2.7521 0.1657 0.1657 0.2114 0.2114 0.8002 0.8002 0.9782 0.9782 0.9825 0.9825 0.9975 0.9975 1.0758 1.0758 1.1972 1.1972 1.6386 1.6386 1.6471 1.6471 1.6627 1.6627 1.8123 1.8123 2.0196 2.0196 2.0319 2.0319 2.2193 2.2193 2.4002 2.4002 2.4576 2.4576 2.4674 2.4674 2.6885 2.6885 2.6965 2.6965 3.0229 3.0229 3.1684 3.1684 3.2384 3.2384 3.3078 3.3078 3.4305 3.4305 3.6610 3.6610 3.7276 3.7276 3.7418 3.7418 3.9001 3.9001 3.9133 3.9133 4.1402 4.1402 4.2284 4.2284 4.2358 4.2358 4.2448 4.2448 4.5557 4.5557 4.6040 4.6040 4.7216 4.7216 4.7418 4.7418 4.9137 4.9137 5.0667 5.0667 8.3868 8.3868 8.5611 8.5611 8.5814 8.5814 8.6653 8.6653 8.9419 8.9419 9.0244 9.0244 9.2429 9.2429 9.3621 9.3621 9.5321 9.5321 9.5628 9.5628 9.6042 9.6042 9.7425 9.7425 10.0442 10.0442 10.1383 10.1383 10.3673 10.3673 10.4192 10.4192 10.8128 10.8128 10.8912 10.8912 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2251 0.0000 ( 12584 PWs) bands (ev): -58.2571 -58.2571 -58.2571 -58.2571 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2.5296 2.5296 2.6053 2.6053 2.7051 2.7051 2.7109 2.7109 2.8800 2.8800 2.9284 2.9284 3.0767 3.0767 3.2523 3.2523 3.3136 3.3136 3.4641 3.4641 3.5092 3.5092 3.7558 3.7558 3.7968 3.7968 3.8616 3.8616 4.0284 4.0284 4.2049 4.2049 4.2145 4.2145 4.2338 4.2338 4.3447 4.3447 4.3733 4.3733 4.3899 4.3899 4.7463 4.7463 4.7911 4.7911 4.8140 4.8140 5.0676 5.0676 8.3840 8.3840 8.6566 8.6566 8.7005 8.7005 8.8468 8.8468 9.0208 9.0208 9.0931 9.0931 9.1377 9.1377 9.3902 9.3902 9.5201 9.5201 9.7011 9.7011 9.8466 9.8466 9.9339 9.9339 10.0912 10.0912 10.1244 10.1244 10.3060 10.3060 10.4596 10.4596 10.7445 10.7445 10.9638 10.9638 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 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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 0.2251 0.1533 ( 12582 PWs) bands (ev): -58.2571 -58.2571 -58.2571 -58.2571 -58.2539 -58.2539 -58.2539 -58.2539 -32.8687 -32.8687 -32.8651 -32.8651 -32.8506 -32.8506 -32.8469 -32.8469 -32.1304 -32.1304 -32.1241 -32.1241 -32.1222 -32.1222 -32.1133 -32.1133 -31.9531 -31.9531 -31.9396 -31.9396 -31.9046 -31.9046 -31.8937 -31.8937 -11.8162 -11.8162 -11.8006 -11.8006 -11.5215 -11.5215 -11.5184 -11.5184 -10.8019 -10.8019 -10.7717 -10.7717 -10.7218 -10.7218 -10.7173 -10.7173 -10.5595 -10.5595 -10.5467 -10.5467 -10.4851 -10.4851 -10.4809 -10.4809 -5.0255 -5.0255 -5.0212 -5.0212 -5.0090 -5.0090 -5.0006 -5.0006 -4.9736 -4.9736 -4.9695 -4.9695 -4.9621 -4.9621 -4.9530 -4.9530 -2.8858 -2.8858 -2.8715 -2.8715 -2.8574 -2.8574 -2.8477 -2.8477 -2.8285 -2.8285 -2.8167 -2.8167 -2.7938 -2.7938 -2.7875 -2.7875 -2.7706 -2.7706 -2.7665 -2.7665 -2.7610 -2.7610 -2.7559 -2.7559 0.2465 0.2465 0.3019 0.3019 0.7209 0.7209 0.8772 0.8772 1.0053 1.0053 1.0141 1.0141 1.0996 1.0996 1.1804 1.1804 1.5095 1.5095 1.5811 1.5811 1.6739 1.6739 1.6978 1.6978 1.9166 1.9166 2.0081 2.0081 2.0256 2.0256 2.2937 2.2937 2.6180 2.6180 2.6735 2.6735 2.9094 2.9094 2.9185 2.9185 2.9813 2.9813 3.1549 3.1549 3.2727 3.2727 3.3133 3.3133 3.5100 3.5100 3.5592 3.5592 3.6985 3.6985 3.7646 3.7646 3.8693 3.8693 3.9260 3.9260 4.1304 4.1304 4.1664 4.1664 4.2187 4.2187 4.2516 4.2516 4.4233 4.4233 4.4285 4.4285 4.7765 4.7765 4.8139 4.8139 4.9075 4.9075 5.0323 5.0323 8.4524 8.4524 8.6093 8.6093 8.6913 8.6913 8.7798 8.7798 9.0733 9.0733 9.0988 9.0988 9.1897 9.1897 9.2976 9.2976 9.5415 9.5415 9.7372 9.7372 9.8143 9.8143 9.9089 9.9089 10.0940 10.0940 10.1618 10.1618 10.3166 10.3166 10.3869 10.3869 10.7872 10.7872 10.9217 10.9217 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 =-0.5000-0.4503 0.0000 ( 12612 PWs) bands (ev): -58.2555 -58.2555 -58.2555 -58.2555 -58.2555 -58.2555 -58.2555 -58.2555 -32.8605 -32.8605 -32.8605 -32.8605 -32.8554 -32.8554 -32.8554 -32.8554 -32.1283 -32.1283 -32.1283 -32.1283 -32.1179 -32.1179 -32.1179 -32.1179 -31.9305 -31.9305 -31.9305 -31.9305 -31.9137 -31.9137 -31.9137 -31.9137 -11.6760 -11.6760 -11.6760 -11.6760 -11.6629 -11.6629 -11.6629 -11.6629 -10.7492 -10.7492 -10.7492 -10.7492 -10.7331 -10.7331 -10.7331 -10.7331 -10.5275 -10.5275 -10.5275 -10.5275 -10.5236 -10.5236 -10.5236 -10.5236 -5.0207 -5.0207 -5.0207 -5.0207 -5.0090 -5.0090 -5.0090 -5.0090 -4.9716 -4.9716 -4.9716 -4.9716 -4.9535 -4.9535 -4.9535 -4.9535 -2.8743 -2.8743 -2.8743 -2.8743 -2.8563 -2.8563 -2.8563 -2.8563 -2.8182 -2.8182 -2.8182 -2.8182 -2.7867 -2.7867 -2.7867 -2.7867 -2.7766 -2.7766 -2.7766 -2.7766 -2.7541 -2.7541 -2.7541 -2.7541 0.4368 0.4368 0.4368 0.4368 0.6168 0.6168 0.6168 0.6168 1.0617 1.0617 1.0617 1.0617 1.1027 1.1027 1.1027 1.1027 1.5370 1.5370 1.5370 1.5370 1.6162 1.6162 1.6162 1.6162 1.7095 1.7095 1.7095 1.7095 2.4113 2.4113 2.4113 2.4113 2.7536 2.7536 2.7536 2.7536 2.9124 2.9124 2.9124 2.9124 3.0315 3.0315 3.0315 3.0315 3.3019 3.3019 3.3019 3.3019 3.5024 3.5024 3.5024 3.5024 3.7605 3.7605 3.7605 3.7605 3.9720 3.9720 3.9720 3.9720 4.0839 4.0839 4.0839 4.0839 4.2633 4.2633 4.2633 4.2633 4.2741 4.2741 4.2741 4.2741 4.8095 4.8095 4.8095 4.8095 4.9618 4.9618 4.9618 4.9618 8.5504 8.5504 8.5504 8.5504 8.7872 8.7872 8.7872 8.7872 9.1606 9.1606 9.1606 9.1606 9.4866 9.4866 9.4866 9.4866 9.5844 9.5844 9.5844 9.5844 9.9730 9.9730 9.9730 9.9730 10.2193 10.2193 10.2193 10.2193 10.3841 10.3841 10.3841 10.3841 10.8360 10.8360 10.8360 10.8360 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 =-0.5000-0.4503 0.1533 ( 12556 PWs) bands (ev): -58.2555 -58.2555 -58.2555 -58.2555 -58.2555 -58.2555 -58.2555 -58.2555 -32.8605 -32.8605 -32.8605 -32.8605 -32.8554 -32.8554 -32.8554 -32.8554 -32.1283 -32.1283 -32.1283 -32.1283 -32.1179 -32.1179 -32.1179 -32.1179 -31.9305 -31.9305 -31.9305 -31.9305 -31.9137 -31.9137 -31.9137 -31.9137 -11.6733 -11.6733 -11.6733 -11.6733 -11.6657 -11.6657 -11.6657 -11.6657 -10.7457 -10.7457 -10.7457 -10.7457 -10.7365 -10.7365 -10.7365 -10.7365 -10.5268 -10.5268 -10.5268 -10.5268 -10.5243 -10.5243 -10.5243 -10.5243 -5.0180 -5.0180 -5.0180 -5.0180 -5.0122 -5.0122 -5.0122 -5.0122 -4.9671 -4.9671 -4.9671 -4.9671 -4.9573 -4.9573 -4.9573 -4.9573 -2.8705 -2.8705 -2.8705 -2.8705 -2.8617 -2.8617 -2.8617 -2.8617 -2.8102 -2.8102 -2.8102 -2.8102 -2.7897 -2.7897 -2.7897 -2.7897 -2.7736 -2.7736 -2.7736 -2.7736 -2.7607 -2.7607 -2.7607 -2.7607 0.4756 0.4756 0.4756 0.4756 0.5649 0.5649 0.5649 0.5649 1.0643 1.0643 1.0643 1.0643 1.0875 1.0875 1.0875 1.0875 1.5671 1.5671 1.5671 1.5671 1.6233 1.6233 1.6233 1.6233 1.8116 1.8116 1.8116 1.8116 2.1324 2.1324 2.1324 2.1324 2.9381 2.9381 2.9381 2.9381 2.9551 2.9551 2.9551 2.9551 3.0622 3.0622 3.0622 3.0622 3.2605 3.2605 3.2605 3.2605 3.5336 3.5336 3.5336 3.5336 3.6759 3.6759 3.6759 3.6759 3.9929 3.9929 3.9929 3.9929 4.0539 4.0539 4.0539 4.0539 4.2649 4.2649 4.2649 4.2649 4.2682 4.2682 4.2682 4.2682 4.8551 4.8551 4.8551 4.8551 4.9308 4.9308 4.9308 4.9308 8.6084 8.6084 8.6084 8.6084 8.7285 8.7285 8.7285 8.7285 9.2090 9.2090 9.2090 9.2090 9.3440 9.3440 9.3440 9.3440 9.7007 9.7007 9.7007 9.7007 9.9061 9.9061 9.9061 9.9061 10.2799 10.2799 10.2799 10.2799 10.3741 10.3741 10.3741 10.3741 10.8557 10.8557 10.8557 10.8557 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 6.7966 ev ! total energy = -1437.95101117 Ry Harris-Foulkes estimate = -1437.95101117 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -728.86895819 Ry hartree contribution = 454.25044140 Ry xc contribution = -299.23050790 Ry ewald contribution = -864.10198648 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 25 iterations Writing output data file TlVO3.save init_run : 7.32s CPU 7.64s WALL ( 1 calls) electrons : 578.51s CPU 590.50s WALL ( 1 calls) Called by init_run: wfcinit : 6.28s CPU 6.35s WALL ( 1 calls) potinit : 0.15s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 505.59s CPU 509.40s WALL ( 25 calls) sum_band : 65.01s CPU 68.99s WALL ( 25 calls) v_of_rho : 0.60s CPU 0.67s WALL ( 26 calls) v_h : 0.04s CPU 0.06s WALL ( 26 calls) v_xc : 0.56s CPU 0.61s WALL ( 26 calls) newd : 6.72s CPU 10.90s WALL ( 26 calls) mix_rho : 0.43s CPU 0.47s WALL ( 25 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.59s WALL ( 918 calls) cegterg : 496.21s CPU 499.86s WALL ( 450 calls) Called by sum_band: sum_band:bec : 5.78s CPU 5.85s WALL ( 450 calls) addusdens : 5.83s CPU 9.16s WALL ( 25 calls) Called by *egterg: h_psi : 255.27s CPU 258.65s WALL ( 2285 calls) s_psi : 31.72s CPU 31.70s WALL ( 2285 calls) g_psi : 0.45s CPU 0.37s WALL ( 1817 calls) cdiaghg : 152.99s CPU 153.27s WALL ( 2267 calls) cegterg:over : 24.21s CPU 24.31s WALL ( 1817 calls) cegterg:upda : 16.96s CPU 17.00s WALL ( 1817 calls) cegterg:last : 7.19s CPU 7.17s WALL ( 465 calls) cdiaghg:chol : 8.28s CPU 8.24s WALL ( 2267 calls) cdiaghg:inve : 6.70s CPU 6.69s WALL ( 2267 calls) cdiaghg:para : 13.07s CPU 13.22s WALL ( 4534 calls) Called by h_psi: h_psi:vloc : 201.11s CPU 204.52s WALL ( 2285 calls) h_psi:vnl : 53.52s CPU 53.52s WALL ( 2285 calls) add_vuspsi : 26.66s CPU 26.63s WALL ( 2285 calls) General routines calbec : 36.99s CPU 36.97s WALL ( 2735 calls) fft : 1.80s CPU 1.92s WALL ( 790 calls) ffts : 0.07s CPU 0.09s WALL ( 204 calls) fftw : 221.10s CPU 225.11s WALL ( 1201928 calls) interpolate : 0.50s CPU 0.54s WALL ( 204 calls) Parallel routines fft_scatter : 136.03s CPU 139.32s WALL ( 1202922 calls) PWSCF : 9m57.37s CPU 10m14.54s WALL This run was terminated on: 8:43:42 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=