Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:31 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 78 64 17 3129 2309 325 Max 79 65 18 3135 2337 329 Sum 5671 4649 1249 225541 167343 23513 bravais-lattice index = 14 lattice parameter (alat) = 17.0869 a.u. unit-cell volume = 3501.9995 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 17.086883 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.507118 celldm(5)= -0.507118 celldm(6)= 0.014236 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.014236 0.999899 0.000000 ) a(3) = ( -0.507118 -0.499949 0.702056 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.014237 0.712194 ) b(2) = ( 0.000000 1.000101 0.712194 ) b(3) = ( 0.000000 0.000000 1.424388 ) PseudoPot. # 1 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. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Tl 13.00 204.38330 Tl( 1.00) Br 7.00 79.90400 Br( 1.00) Te 6.00 127.60000 Te( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5071178 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4999493 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.4928822 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4999493 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4747961), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333671 0.2373981), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333671 0.7121942), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0047457 0.2373981), wk = 0.1481481 k( 6) = ( 0.3333333 -0.0047457 0.7121942), wk = 0.0740741 k( 7) = ( 0.3333333 0.3286214 0.4747961), wk = 0.1481481 k( 8) = ( 0.3333333 0.3286214 -0.0000000), wk = 0.0740741 k( 9) = ( 0.3333333 -0.3381128 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3381128 0.4747961), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 225541 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 167343 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.82 Mb ( 592, 202) NL pseudopotentials 2.28 Mb ( 296, 504) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 3130) G-vector shells 0.01 Mb ( 1494) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.30 Mb ( 592, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 3.11 Mb ( 504, 2, 202) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 167.97925, renormalised to 168.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 11.1 secs per-process dynamical memory: 84.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.29E-04, avg # of iterations = 3.4 total cpu time spent up to now is 45.0 secs total energy = -1338.88805933 Ry Harris-Foulkes estimate = -1339.16424218 Ry estimated scf accuracy < 0.37284339 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 4.8 total cpu time spent up to now is 68.0 secs total energy = -1338.70142126 Ry Harris-Foulkes estimate = -1339.17800338 Ry estimated scf accuracy < 2.68668252 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 5.0 total cpu time spent up to now is 101.3 secs total energy = -1306.10435497 Ry Harris-Foulkes estimate = -1345.06186270 Ry estimated scf accuracy < 22715.23210886 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 5.5 total cpu time spent up to now is 130.0 secs total energy = -1338.99927445 Ry Harris-Foulkes estimate = -1338.88836817 Ry estimated scf accuracy < 1.47075149 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 2.0 total cpu time spent up to now is 146.3 secs total energy = -1339.03301902 Ry Harris-Foulkes estimate = -1339.05151881 Ry estimated scf accuracy < 1.92089266 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 2.0 total cpu time spent up to now is 162.3 secs total energy = -1339.05002524 Ry Harris-Foulkes estimate = -1339.05416350 Ry estimated scf accuracy < 0.37524121 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 2.0 total cpu time spent up to now is 178.3 secs total energy = -1339.04580437 Ry Harris-Foulkes estimate = -1339.06388708 Ry estimated scf accuracy < 1.12622503 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 2.0 total cpu time spent up to now is 194.3 secs total energy = -1339.05428776 Ry Harris-Foulkes estimate = -1339.05463889 Ry estimated scf accuracy < 0.25470149 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 1.0 total cpu time spent up to now is 208.9 secs total energy = -1339.05362627 Ry Harris-Foulkes estimate = -1339.05510787 Ry estimated scf accuracy < 0.30246976 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 1.0 total cpu time spent up to now is 224.2 secs total energy = -1339.05397549 Ry Harris-Foulkes estimate = -1339.05436095 Ry estimated scf accuracy < 0.23053870 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 1.0 total cpu time spent up to now is 239.1 secs total energy = -1339.05395694 Ry Harris-Foulkes estimate = -1339.05409152 Ry estimated scf accuracy < 0.20507460 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 254.0 secs total energy = -1339.04792723 Ry Harris-Foulkes estimate = -1339.05405655 Ry estimated scf accuracy < 0.20047292 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 2.0 total cpu time spent up to now is 270.7 secs total energy = -1339.03701285 Ry Harris-Foulkes estimate = -1339.06267711 Ry estimated scf accuracy < 1.07884802 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 2.0 total cpu time spent up to now is 287.7 secs total energy = -1339.03635248 Ry Harris-Foulkes estimate = -1339.06295784 Ry estimated scf accuracy < 0.80587212 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 3.1 total cpu time spent up to now is 306.5 secs total energy = -1338.85913815 Ry Harris-Foulkes estimate = -1339.18799650 Ry estimated scf accuracy < 23.31320535 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 3.0 total cpu time spent up to now is 325.2 secs total energy = -1339.05177583 Ry Harris-Foulkes estimate = -1339.05166715 Ry estimated scf accuracy < 0.00184453 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 2.9 total cpu time spent up to now is 342.9 secs total energy = -1339.05159848 Ry Harris-Foulkes estimate = -1339.05231056 Ry estimated scf accuracy < 0.03326133 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 2.0 total cpu time spent up to now is 360.0 secs total energy = -1339.05168158 Ry Harris-Foulkes estimate = -1339.05225692 Ry estimated scf accuracy < 0.02626625 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 2.0 total cpu time spent up to now is 376.9 secs total energy = -1339.05186629 Ry Harris-Foulkes estimate = -1339.05207272 Ry estimated scf accuracy < 0.00862411 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 2.0 total cpu time spent up to now is 392.9 secs total energy = -1339.05196559 Ry Harris-Foulkes estimate = -1339.05199849 Ry estimated scf accuracy < 0.00095838 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-07, avg # of iterations = 2.0 total cpu time spent up to now is 408.9 secs total energy = -1339.05192846 Ry Harris-Foulkes estimate = -1339.05202005 Ry estimated scf accuracy < 0.00381956 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-07, avg # of iterations = 2.0 total cpu time spent up to now is 424.9 secs total energy = -1339.05196653 Ry Harris-Foulkes estimate = -1339.05198685 Ry estimated scf accuracy < 0.00041744 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-07, avg # of iterations = 2.4 total cpu time spent up to now is 442.2 secs total energy = -1339.05180237 Ry Harris-Foulkes estimate = -1339.05215665 Ry estimated scf accuracy < 0.01703720 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-07, avg # of iterations = 2.5 total cpu time spent up to now is 459.6 secs total energy = -1339.05196335 Ry Harris-Foulkes estimate = -1339.05198443 Ry estimated scf accuracy < 0.00047811 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-07, avg # of iterations = 2.0 total cpu time spent up to now is 476.3 secs total energy = -1339.05192543 Ry Harris-Foulkes estimate = -1339.05203406 Ry estimated scf accuracy < 0.00456454 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-07, avg # of iterations = 2.0 total cpu time spent up to now is 493.2 secs total energy = -1339.05197675 Ry Harris-Foulkes estimate = -1339.05197943 Ry estimated scf accuracy < 0.00002363 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 3.0 total cpu time spent up to now is 511.8 secs total energy = -1339.05195666 Ry Harris-Foulkes estimate = -1339.05200106 Ry estimated scf accuracy < 0.00209710 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 3.0 total cpu time spent up to now is 530.5 secs total energy = -1339.05197660 Ry Harris-Foulkes estimate = -1339.05198054 Ry estimated scf accuracy < 0.00014341 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 2.0 total cpu time spent up to now is 547.5 secs total energy = -1339.05197605 Ry Harris-Foulkes estimate = -1339.05198152 Ry estimated scf accuracy < 0.00022282 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-08, avg # of iterations = 2.0 total cpu time spent up to now is 564.3 secs total energy = -1339.05197858 Ry Harris-Foulkes estimate = -1339.05197922 Ry estimated scf accuracy < 0.00001729 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 2.0 total cpu time spent up to now is 580.9 secs total energy = -1339.05197840 Ry Harris-Foulkes estimate = -1339.05197945 Ry estimated scf accuracy < 0.00003029 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 2.0 total cpu time spent up to now is 596.8 secs total energy = -1339.05197881 Ry Harris-Foulkes estimate = -1339.05197910 Ry estimated scf accuracy < 0.00000797 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-09, avg # of iterations = 2.0 total cpu time spent up to now is 613.0 secs total energy = -1339.05197840 Ry Harris-Foulkes estimate = -1339.05197937 Ry estimated scf accuracy < 0.00003975 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-09, avg # of iterations = 2.2 total cpu time spent up to now is 630.2 secs total energy = -1339.05197645 Ry Harris-Foulkes estimate = -1339.05198147 Ry estimated scf accuracy < 0.00023467 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-09, avg # of iterations = 2.0 total cpu time spent up to now is 647.2 secs total energy = -1339.05197878 Ry Harris-Foulkes estimate = -1339.05197904 Ry estimated scf accuracy < 0.00000761 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-09, avg # of iterations = 2.0 total cpu time spent up to now is 662.9 secs total energy = -1339.05197882 Ry Harris-Foulkes estimate = -1339.05197909 Ry estimated scf accuracy < 0.00000745 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-09, avg # of iterations = 2.0 total cpu time spent up to now is 679.3 secs total energy = -1339.05197839 Ry Harris-Foulkes estimate = -1339.05197949 Ry estimated scf accuracy < 0.00005137 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-09, avg # of iterations = 2.0 total cpu time spent up to now is 695.3 secs total energy = -1339.05197883 Ry Harris-Foulkes estimate = -1339.05197906 Ry estimated scf accuracy < 0.00000859 Ry iteration # 39 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-09, avg # of iterations = 2.0 total cpu time spent up to now is 711.3 secs total energy = -1339.05197884 Ry Harris-Foulkes estimate = -1339.05197904 Ry estimated scf accuracy < 0.00000731 Ry iteration # 40 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-09, avg # of iterations = 2.0 total cpu time spent up to now is 726.1 secs total energy = -1339.05197888 Ry Harris-Foulkes estimate = -1339.05197903 Ry estimated scf accuracy < 0.00000585 Ry iteration # 41 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-09, avg # of iterations = 1.9 total cpu time spent up to now is 741.2 secs total energy = -1339.05197892 Ry Harris-Foulkes estimate = -1339.05197897 Ry estimated scf accuracy < 0.00000087 Ry iteration # 42 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-10, avg # of iterations = 2.0 total cpu time spent up to now is 757.7 secs total energy = -1339.05197887 Ry Harris-Foulkes estimate = -1339.05197903 Ry estimated scf accuracy < 0.00000600 Ry iteration # 43 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-10, avg # of iterations = 2.0 total cpu time spent up to now is 774.3 secs total energy = -1339.05197879 Ry Harris-Foulkes estimate = -1339.05197911 Ry estimated scf accuracy < 0.00001373 Ry iteration # 44 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-10, avg # of iterations = 2.0 total cpu time spent up to now is 791.2 secs total energy = -1339.05197882 Ry Harris-Foulkes estimate = -1339.05197907 Ry estimated scf accuracy < 0.00001136 Ry iteration # 45 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-10, avg # of iterations = 2.0 total cpu time spent up to now is 807.9 secs total energy = -1339.05197891 Ry Harris-Foulkes estimate = -1339.05197899 Ry estimated scf accuracy < 0.00000243 Ry iteration # 46 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-10, avg # of iterations = 2.0 total cpu time spent up to now is 823.6 secs total energy = -1339.05197894 Ry Harris-Foulkes estimate = -1339.05197896 Ry estimated scf accuracy < 0.00000048 Ry iteration # 47 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-10, avg # of iterations = 2.0 total cpu time spent up to now is 840.2 secs total energy = -1339.05197886 Ry Harris-Foulkes estimate = -1339.05197904 Ry estimated scf accuracy < 0.00000857 Ry iteration # 48 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-10, avg # of iterations = 2.0 total cpu time spent up to now is 856.7 secs total energy = -1339.05197894 Ry Harris-Foulkes estimate = -1339.05197896 Ry estimated scf accuracy < 0.00000065 Ry iteration # 49 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-10, avg # of iterations = 2.0 total cpu time spent up to now is 873.3 secs total energy = -1339.05197893 Ry Harris-Foulkes estimate = -1339.05197897 Ry estimated scf accuracy < 0.00000152 Ry iteration # 50 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-10, avg # of iterations = 2.0 total cpu time spent up to now is 888.9 secs total energy = -1339.05197894 Ry Harris-Foulkes estimate = -1339.05197896 Ry estimated scf accuracy < 0.00000066 Ry iteration # 51 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-10, avg # of iterations = 2.0 total cpu time spent up to now is 904.4 secs total energy = -1339.05197895 Ry Harris-Foulkes estimate = -1339.05197896 Ry estimated scf accuracy < 0.00000023 Ry iteration # 52 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 2.0 total cpu time spent up to now is 920.2 secs total energy = -1339.05197894 Ry Harris-Foulkes estimate = -1339.05197896 Ry estimated scf accuracy < 0.00000075 Ry iteration # 53 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 2.0 total cpu time spent up to now is 935.9 secs total energy = -1339.05197895 Ry Harris-Foulkes estimate = -1339.05197896 Ry estimated scf accuracy < 0.00000042 Ry iteration # 54 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 2.0 total cpu time spent up to now is 952.2 secs total energy = -1339.05197893 Ry Harris-Foulkes estimate = -1339.05197898 Ry estimated scf accuracy < 0.00000227 Ry iteration # 55 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 2.0 total cpu time spent up to now is 968.2 secs total energy = -1339.05197895 Ry Harris-Foulkes estimate = -1339.05197896 Ry estimated scf accuracy < 0.00000017 Ry iteration # 56 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-11, avg # of iterations = 2.0 total cpu time spent up to now is 984.3 secs total energy = -1339.05197894 Ry Harris-Foulkes estimate = -1339.05197896 Ry estimated scf accuracy < 0.00000074 Ry iteration # 57 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1000.6 secs total energy = -1339.05197894 Ry Harris-Foulkes estimate = -1339.05197897 Ry estimated scf accuracy < 0.00000116 Ry iteration # 58 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1016.6 secs total energy = -1339.05197895 Ry Harris-Foulkes estimate = -1339.05197896 Ry estimated scf accuracy < 0.00000016 Ry iteration # 59 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1032.1 secs total energy = -1339.05197895 Ry Harris-Foulkes estimate = -1339.05197896 Ry estimated scf accuracy < 0.00000036 Ry iteration # 60 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1047.6 secs total energy = -1339.05197895 Ry Harris-Foulkes estimate = -1339.05197896 Ry estimated scf accuracy < 0.00000035 Ry iteration # 61 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1062.8 secs total energy = -1339.05197895 Ry Harris-Foulkes estimate = -1339.05197895 Ry estimated scf accuracy < 0.00000002 Ry iteration # 62 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-12, avg # of iterations = 2.5 total cpu time spent up to now is 1079.9 secs total energy = -1339.05197895 Ry Harris-Foulkes estimate = -1339.05197896 Ry estimated scf accuracy < 0.00000056 Ry iteration # 63 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-12, avg # of iterations = 2.8 total cpu time spent up to now is 1097.6 secs total energy = -1339.05197895 Ry Harris-Foulkes estimate = -1339.05197896 Ry estimated scf accuracy < 0.00000017 Ry iteration # 64 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-12, avg # of iterations = 2.6 total cpu time spent up to now is 1114.5 secs total energy = -1339.05197895 Ry Harris-Foulkes estimate = -1339.05197896 Ry estimated scf accuracy < 0.00000039 Ry iteration # 65 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-12, avg # of iterations = 2.0 total cpu time spent up to now is 1131.0 secs total energy = -1339.05197895 Ry Harris-Foulkes estimate = -1339.05197895 Ry estimated scf accuracy < 0.00000009 Ry iteration # 66 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-12, avg # of iterations = 2.0 total cpu time spent up to now is 1147.2 secs total energy = -1339.05197895 Ry Harris-Foulkes estimate = -1339.05197895 Ry estimated scf accuracy < 0.00000008 Ry iteration # 67 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-12, avg # of iterations = 2.0 total cpu time spent up to now is 1163.8 secs total energy = -1339.05197895 Ry Harris-Foulkes estimate = -1339.05197896 Ry estimated scf accuracy < 0.00000018 Ry iteration # 68 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-12, avg # of iterations = 2.0 total cpu time spent up to now is 1180.3 secs total energy = -1339.05197895 Ry Harris-Foulkes estimate = -1339.05197895 Ry estimated scf accuracy < 0.00000001 Ry iteration # 69 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-12, avg # of iterations = 2.0 total cpu time spent up to now is 1196.2 secs total energy = -1339.05197895 Ry Harris-Foulkes estimate = -1339.05197895 Ry estimated scf accuracy < 0.00000008 Ry iteration # 70 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-12, avg # of iterations = 2.0 total cpu time spent up to now is 1212.0 secs total energy = -1339.05197895 Ry Harris-Foulkes estimate = -1339.05197895 Ry estimated scf accuracy < 0.00000006 Ry iteration # 71 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-12, avg # of iterations = 2.0 total cpu time spent up to now is 1227.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20907 PWs) bands (ev): -7.3505 -7.3505 -7.3078 -7.3078 -5.0543 -5.0543 -5.0328 -5.0328 -5.0326 -5.0326 -5.0131 -5.0131 -5.0018 -5.0018 -5.0008 -5.0008 -4.9918 -4.9918 -4.9858 -4.9858 -4.9844 -4.9844 -4.9803 -4.9803 -4.9791 -4.9791 -4.9731 -4.9731 -4.9706 -4.9706 -4.9698 -4.9698 -4.9645 -4.9645 -4.9575 -4.9575 -4.7060 -4.7060 -4.6748 -4.6748 -4.6719 -4.6719 -4.6714 -4.6714 -3.8231 -3.8231 -3.4762 -3.4762 -3.3936 -3.3936 -3.3683 -3.3683 -2.9153 -2.9153 -2.8892 -2.8892 -2.8814 -2.8814 -2.8645 -2.8645 -2.8595 -2.8595 -2.8518 -2.8518 -2.8454 -2.8454 -2.8391 -2.8391 -2.8258 -2.8258 -2.8044 -2.8044 -2.8014 -2.8014 -2.7944 -2.7944 -2.7853 -2.7853 -2.7684 -2.7684 -2.7650 -2.7650 -2.7635 -2.7635 -2.7425 -2.7425 -2.7424 -2.7424 -2.7294 -2.7294 -2.7250 -2.7250 -2.7074 -2.7074 -2.5752 -2.5752 -2.5210 -2.5210 -2.5167 -2.5167 -2.4891 -2.4891 -2.4767 -2.4767 -2.4042 -2.4042 -2.3913 -2.3913 -2.3648 -2.3648 -2.1086 -2.1086 1.0089 1.0089 1.0301 1.0301 1.2715 1.2715 1.3476 1.3476 1.4269 1.4269 1.4279 1.4279 1.7081 1.7081 1.7451 1.7451 1.7615 1.7615 2.3963 2.3963 4.0804 4.0804 4.3875 4.3875 4.5059 4.5059 4.8463 4.8463 4.8985 4.8985 5.1682 5.1682 5.2009 5.2009 5.3828 5.3828 5.5090 5.5090 5.7737 5.7737 5.7987 5.7987 5.9440 5.9440 6.1494 6.1494 6.3303 6.3303 6.4446 6.4446 6.6556 6.6556 7.3587 7.3587 7.4172 7.4172 7.6553 7.6553 8.0861 8.0861 8.4641 8.4641 8.5522 8.5522 8.7741 8.7741 9.2391 9.2391 9.3208 9.3208 9.6043 9.6043 9.7561 9.7561 9.9462 9.9462 9.9684 9.9684 10.1256 10.1256 10.3887 10.3887 10.5012 10.5012 10.9255 10.9255 11.0166 11.0166 11.0476 11.0476 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 0.9998 0.9998 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4748 ( 20951 PWs) bands (ev): -7.3457 -7.3457 -7.3111 -7.3111 -5.0455 -5.0455 -5.0364 -5.0364 -5.0307 -5.0307 -5.0110 -5.0110 -5.0056 -5.0056 -4.9984 -4.9984 -4.9936 -4.9936 -4.9878 -4.9878 -4.9846 -4.9846 -4.9823 -4.9823 -4.9785 -4.9785 -4.9752 -4.9752 -4.9740 -4.9740 -4.9700 -4.9700 -4.9638 -4.9638 -4.9580 -4.9580 -4.6966 -4.6966 -4.6911 -4.6911 -4.6722 -4.6722 -4.6553 -4.6553 -3.6785 -3.6785 -3.5344 -3.5344 -3.4227 -3.4227 -3.3965 -3.3965 -2.8903 -2.8903 -2.8864 -2.8864 -2.8738 -2.8738 -2.8627 -2.8627 -2.8598 -2.8598 -2.8516 -2.8516 -2.8466 -2.8466 -2.8385 -2.8385 -2.8257 -2.8257 -2.8158 -2.8158 -2.8018 -2.8018 -2.7899 -2.7899 -2.7864 -2.7864 -2.7778 -2.7778 -2.7673 -2.7673 -2.7607 -2.7607 -2.7495 -2.7495 -2.7343 -2.7343 -2.7178 -2.7178 -2.7057 -2.7057 -2.6773 -2.6773 -2.6163 -2.6163 -2.5678 -2.5678 -2.5649 -2.5649 -2.5129 -2.5129 -2.4851 -2.4851 -2.4782 -2.4782 -2.4371 -2.4371 -2.2700 -2.2700 -2.1777 -2.1777 0.5674 0.5674 0.9231 0.9231 1.1189 1.1189 1.3489 1.3489 1.6168 1.6168 1.7471 1.7471 2.0689 2.0689 2.3088 2.3088 2.5034 2.5034 2.6487 2.6487 3.8417 3.8417 3.9924 3.9924 4.1801 4.1801 4.3569 4.3569 4.6443 4.6443 4.9093 4.9093 5.0655 5.0655 5.1956 5.1956 5.4142 5.4142 5.5026 5.5026 5.6005 5.6005 5.9847 5.9847 6.0917 6.0917 6.2037 6.2037 6.3263 6.3263 6.5524 6.5524 6.7529 6.7529 7.2328 7.2328 8.0862 8.0862 8.4036 8.4036 8.6010 8.6010 8.7074 8.7074 9.1475 9.1475 9.3187 9.3187 9.5248 9.5248 9.8438 9.8438 10.0812 10.0812 10.1940 10.1940 10.4676 10.4676 10.5276 10.5276 10.6943 10.6943 10.7320 10.7320 10.9307 10.9307 11.1027 11.1027 11.1955 11.1955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3334 0.2374 ( 20899 PWs) bands (ev): -7.3393 -7.3393 -7.3180 -7.3180 -5.0494 -5.0494 -5.0387 -5.0387 -5.0268 -5.0268 -5.0084 -5.0084 -5.0060 -5.0060 -5.0000 -5.0000 -4.9951 -4.9951 -4.9878 -4.9878 -4.9845 -4.9845 -4.9810 -4.9810 -4.9759 -4.9759 -4.9738 -4.9738 -4.9716 -4.9716 -4.9680 -4.9680 -4.9657 -4.9657 -4.9600 -4.9600 -4.6983 -4.6983 -4.6830 -4.6830 -4.6680 -4.6680 -4.6675 -4.6675 -3.7294 -3.7294 -3.5421 -3.5421 -3.3917 -3.3917 -3.3829 -3.3829 -2.9011 -2.9011 -2.8843 -2.8843 -2.8779 -2.8779 -2.8660 -2.8660 -2.8556 -2.8556 -2.8498 -2.8498 -2.8424 -2.8424 -2.8384 -2.8384 -2.8217 -2.8217 -2.8081 -2.8081 -2.8070 -2.8070 -2.8012 -2.8012 -2.7894 -2.7894 -2.7797 -2.7797 -2.7655 -2.7655 -2.7555 -2.7555 -2.7455 -2.7455 -2.7360 -2.7360 -2.7316 -2.7316 -2.7105 -2.7105 -2.6987 -2.6987 -2.6185 -2.6185 -2.5581 -2.5581 -2.5441 -2.5441 -2.4864 -2.4864 -2.4787 -2.4787 -2.4556 -2.4556 -2.4291 -2.4291 -2.2785 -2.2785 -2.1395 -2.1395 0.7236 0.7236 0.8438 0.8438 0.9859 0.9859 1.2631 1.2631 1.4004 1.4004 1.8258 1.8258 2.0934 2.0934 2.2145 2.2145 2.3548 2.3548 2.7222 2.7222 3.9937 3.9937 4.2009 4.2009 4.3766 4.3766 4.4312 4.4312 4.8078 4.8078 4.8936 4.8936 5.0733 5.0733 5.1145 5.1145 5.4933 5.4933 5.5755 5.5755 5.6300 5.6300 5.7831 5.7831 6.1365 6.1365 6.2032 6.2032 6.3300 6.3300 6.4192 6.4192 6.8351 6.8351 7.0355 7.0355 8.2826 8.2826 8.3894 8.3894 8.5746 8.5746 8.7384 8.7384 8.9098 8.9098 9.2181 9.2181 9.4841 9.4841 9.6953 9.6953 9.8875 9.8875 10.0620 10.0620 10.2646 10.2646 10.5531 10.5531 10.6937 10.6937 10.8192 10.8192 11.0630 11.0630 11.1796 11.1796 11.4303 11.4303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3334 0.7122 ( 20896 PWs) bands (ev): -7.3350 -7.3350 -7.3216 -7.3216 -5.0474 -5.0474 -5.0347 -5.0347 -5.0234 -5.0234 -5.0200 -5.0200 -5.0035 -5.0035 -5.0001 -5.0001 -4.9924 -4.9924 -4.9896 -4.9896 -4.9834 -4.9834 -4.9822 -4.9822 -4.9787 -4.9787 -4.9745 -4.9745 -4.9691 -4.9691 -4.9669 -4.9669 -4.9654 -4.9654 -4.9626 -4.9626 -4.6975 -4.6975 -4.6892 -4.6892 -4.6715 -4.6715 -4.6543 -4.6543 -3.6399 -3.6399 -3.5627 -3.5627 -3.4204 -3.4204 -3.4012 -3.4012 -2.8886 -2.8886 -2.8792 -2.8792 -2.8685 -2.8685 -2.8644 -2.8644 -2.8575 -2.8575 -2.8486 -2.8486 -2.8435 -2.8435 -2.8362 -2.8362 -2.8263 -2.8263 -2.8152 -2.8152 -2.8061 -2.8061 -2.8018 -2.8018 -2.7876 -2.7876 -2.7791 -2.7791 -2.7738 -2.7738 -2.7581 -2.7581 -2.7463 -2.7463 -2.7317 -2.7317 -2.7243 -2.7243 -2.7145 -2.7145 -2.6826 -2.6826 -2.6162 -2.6162 -2.5893 -2.5893 -2.5501 -2.5501 -2.4902 -2.4902 -2.4820 -2.4820 -2.4799 -2.4799 -2.4752 -2.4752 -2.2601 -2.2601 -2.1884 -2.1884 0.5283 0.5283 0.8367 0.8367 1.1100 1.1100 1.2570 1.2570 1.7695 1.7695 1.9179 1.9179 2.0579 2.0579 2.1890 2.1890 2.6317 2.6317 2.8907 2.8907 3.9465 3.9465 4.1519 4.1519 4.3912 4.3912 4.4523 4.4523 4.6446 4.6446 4.7990 4.7990 4.9237 4.9237 4.9953 4.9953 5.2694 5.2694 5.4053 5.4053 5.5390 5.5390 5.6213 5.6213 5.7703 5.7703 5.9955 5.9955 6.1455 6.1455 6.6640 6.6640 6.7258 6.7258 6.9252 6.9252 8.2650 8.2650 8.7625 8.7625 9.0402 9.0402 9.1419 9.1419 9.3799 9.3799 9.5060 9.5060 9.6433 9.6433 9.9038 9.9038 10.0012 10.0012 10.1436 10.1436 10.2332 10.2332 10.3070 10.3070 10.5223 10.5223 10.6355 10.6355 10.8698 10.8698 11.1274 11.1274 11.3142 11.3142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0047 0.2374 ( 20899 PWs) bands (ev): -7.3393 -7.3393 -7.3180 -7.3180 -5.0494 -5.0494 -5.0387 -5.0387 -5.0268 -5.0268 -5.0084 -5.0084 -5.0060 -5.0060 -5.0000 -5.0000 -4.9951 -4.9951 -4.9878 -4.9878 -4.9845 -4.9845 -4.9810 -4.9810 -4.9759 -4.9759 -4.9738 -4.9738 -4.9716 -4.9716 -4.9680 -4.9680 -4.9657 -4.9657 -4.9600 -4.9600 -4.6983 -4.6983 -4.6830 -4.6830 -4.6680 -4.6680 -4.6675 -4.6675 -3.7294 -3.7294 -3.5421 -3.5421 -3.3917 -3.3917 -3.3829 -3.3829 -2.9011 -2.9011 -2.8843 -2.8843 -2.8779 -2.8779 -2.8660 -2.8660 -2.8556 -2.8556 -2.8498 -2.8498 -2.8424 -2.8424 -2.8384 -2.8384 -2.8217 -2.8217 -2.8081 -2.8081 -2.8070 -2.8070 -2.8012 -2.8012 -2.7894 -2.7894 -2.7797 -2.7797 -2.7655 -2.7655 -2.7555 -2.7555 -2.7455 -2.7455 -2.7360 -2.7360 -2.7316 -2.7316 -2.7105 -2.7105 -2.6987 -2.6987 -2.6185 -2.6185 -2.5581 -2.5581 -2.5441 -2.5441 -2.4864 -2.4864 -2.4787 -2.4787 -2.4556 -2.4556 -2.4291 -2.4291 -2.2785 -2.2785 -2.1395 -2.1395 0.7236 0.7236 0.8438 0.8438 0.9859 0.9859 1.2631 1.2631 1.4004 1.4004 1.8257 1.8257 2.0934 2.0934 2.2144 2.2144 2.3548 2.3548 2.7222 2.7222 3.9937 3.9937 4.2009 4.2009 4.3766 4.3766 4.4312 4.4312 4.8078 4.8078 4.8936 4.8936 5.0733 5.0733 5.1145 5.1145 5.4933 5.4933 5.5755 5.5755 5.6300 5.6300 5.7831 5.7831 6.1365 6.1365 6.2032 6.2032 6.3300 6.3300 6.4192 6.4192 6.8351 6.8351 7.0355 7.0355 8.2826 8.2826 8.3894 8.3894 8.5746 8.5746 8.7384 8.7384 8.9098 8.9098 9.2181 9.2181 9.4841 9.4841 9.6953 9.6953 9.8875 9.8875 10.0620 10.0620 10.2646 10.2646 10.5531 10.5531 10.6937 10.6937 10.8192 10.8192 11.0630 11.0630 11.1796 11.1796 11.4303 11.4303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0047 0.7122 ( 20896 PWs) bands (ev): -7.3350 -7.3350 -7.3216 -7.3216 -5.0474 -5.0474 -5.0347 -5.0347 -5.0234 -5.0234 -5.0200 -5.0200 -5.0035 -5.0035 -5.0001 -5.0001 -4.9924 -4.9924 -4.9896 -4.9896 -4.9834 -4.9834 -4.9822 -4.9822 -4.9787 -4.9787 -4.9745 -4.9745 -4.9691 -4.9691 -4.9669 -4.9669 -4.9654 -4.9654 -4.9626 -4.9626 -4.6975 -4.6975 -4.6892 -4.6892 -4.6715 -4.6715 -4.6543 -4.6543 -3.6399 -3.6399 -3.5627 -3.5627 -3.4204 -3.4204 -3.4012 -3.4012 -2.8886 -2.8886 -2.8792 -2.8792 -2.8685 -2.8685 -2.8644 -2.8644 -2.8575 -2.8575 -2.8486 -2.8486 -2.8435 -2.8435 -2.8362 -2.8362 -2.8263 -2.8263 -2.8152 -2.8152 -2.8061 -2.8061 -2.8018 -2.8018 -2.7876 -2.7876 -2.7791 -2.7791 -2.7739 -2.7739 -2.7581 -2.7581 -2.7463 -2.7463 -2.7317 -2.7317 -2.7243 -2.7243 -2.7145 -2.7145 -2.6826 -2.6826 -2.6162 -2.6162 -2.5893 -2.5893 -2.5501 -2.5501 -2.4902 -2.4902 -2.4820 -2.4820 -2.4799 -2.4799 -2.4752 -2.4752 -2.2601 -2.2601 -2.1884 -2.1884 0.5283 0.5283 0.8367 0.8367 1.1101 1.1101 1.2570 1.2570 1.7695 1.7695 1.9179 1.9179 2.0579 2.0579 2.1890 2.1890 2.6317 2.6317 2.8907 2.8907 3.9465 3.9465 4.1519 4.1519 4.3912 4.3912 4.4523 4.4523 4.6446 4.6446 4.7990 4.7990 4.9237 4.9237 4.9953 4.9953 5.2694 5.2694 5.4053 5.4053 5.5389 5.5389 5.6213 5.6213 5.7703 5.7703 5.9955 5.9955 6.1455 6.1455 6.6640 6.6640 6.7258 6.7258 6.9252 6.9252 8.2650 8.2650 8.7625 8.7625 9.0402 9.0402 9.1419 9.1419 9.3799 9.3799 9.5060 9.5060 9.6433 9.6433 9.9038 9.9038 10.0012 10.0012 10.1436 10.1436 10.2332 10.2332 10.3070 10.3070 10.5223 10.5223 10.6355 10.6355 10.8698 10.8698 11.1274 11.1274 11.3142 11.3142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3286 0.4748 ( 20896 PWs) bands (ev): -7.3350 -7.3350 -7.3216 -7.3216 -5.0474 -5.0474 -5.0347 -5.0347 -5.0234 -5.0234 -5.0200 -5.0200 -5.0035 -5.0035 -5.0001 -5.0001 -4.9924 -4.9924 -4.9896 -4.9896 -4.9834 -4.9834 -4.9822 -4.9822 -4.9787 -4.9787 -4.9745 -4.9745 -4.9691 -4.9691 -4.9669 -4.9669 -4.9654 -4.9654 -4.9626 -4.9626 -4.6975 -4.6975 -4.6892 -4.6892 -4.6715 -4.6715 -4.6543 -4.6543 -3.6399 -3.6399 -3.5627 -3.5627 -3.4203 -3.4203 -3.4012 -3.4012 -2.8886 -2.8886 -2.8792 -2.8792 -2.8685 -2.8685 -2.8644 -2.8644 -2.8575 -2.8575 -2.8486 -2.8486 -2.8435 -2.8435 -2.8362 -2.8362 -2.8263 -2.8263 -2.8152 -2.8152 -2.8061 -2.8061 -2.8018 -2.8018 -2.7876 -2.7876 -2.7791 -2.7791 -2.7738 -2.7738 -2.7581 -2.7581 -2.7463 -2.7463 -2.7317 -2.7317 -2.7243 -2.7243 -2.7145 -2.7145 -2.6826 -2.6826 -2.6162 -2.6162 -2.5893 -2.5893 -2.5502 -2.5502 -2.4902 -2.4902 -2.4820 -2.4820 -2.4799 -2.4799 -2.4751 -2.4751 -2.2601 -2.2601 -2.1884 -2.1884 0.5283 0.5283 0.8367 0.8367 1.1100 1.1100 1.2570 1.2570 1.7695 1.7695 1.9179 1.9179 2.0579 2.0579 2.1890 2.1890 2.6317 2.6317 2.8907 2.8907 3.9465 3.9465 4.1519 4.1519 4.3912 4.3912 4.4523 4.4523 4.6446 4.6446 4.7990 4.7990 4.9237 4.9237 4.9953 4.9953 5.2694 5.2694 5.4053 5.4053 5.5389 5.5389 5.6213 5.6213 5.7703 5.7703 5.9955 5.9955 6.1455 6.1455 6.6640 6.6640 6.7257 6.7257 6.9253 6.9253 8.2650 8.2650 8.7624 8.7624 9.0402 9.0402 9.1419 9.1419 9.3799 9.3799 9.5060 9.5060 9.6433 9.6433 9.9038 9.9038 10.0012 10.0012 10.1436 10.1436 10.2332 10.2332 10.3070 10.3070 10.5223 10.5223 10.6355 10.6355 10.8698 10.8698 11.1274 11.1274 11.3142 11.3142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3286-0.0000 ( 20860 PWs) bands (ev): -7.3314 -7.3314 -7.3256 -7.3256 -5.0557 -5.0557 -5.0354 -5.0354 -5.0273 -5.0273 -5.0039 -5.0039 -5.0012 -5.0012 -4.9981 -4.9981 -4.9961 -4.9961 -4.9914 -4.9914 -4.9896 -4.9896 -4.9795 -4.9795 -4.9789 -4.9789 -4.9734 -4.9734 -4.9709 -4.9709 -4.9640 -4.9640 -4.9636 -4.9636 -4.9589 -4.9589 -4.7048 -4.7048 -4.6848 -4.6848 -4.6749 -4.6749 -4.6500 -4.6500 -3.7878 -3.7878 -3.4632 -3.4632 -3.4014 -3.4014 -3.3801 -3.3801 -2.8967 -2.8967 -2.8846 -2.8846 -2.8811 -2.8811 -2.8759 -2.8759 -2.8578 -2.8578 -2.8450 -2.8450 -2.8385 -2.8385 -2.8243 -2.8243 -2.8182 -2.8182 -2.8113 -2.8113 -2.8056 -2.8056 -2.8029 -2.8029 -2.7912 -2.7912 -2.7780 -2.7780 -2.7749 -2.7749 -2.7582 -2.7582 -2.7475 -2.7475 -2.7438 -2.7438 -2.7317 -2.7317 -2.7166 -2.7166 -2.7138 -2.7138 -2.6095 -2.6095 -2.5195 -2.5195 -2.4853 -2.4853 -2.4801 -2.4801 -2.4769 -2.4769 -2.4569 -2.4569 -2.4128 -2.4128 -2.3946 -2.3946 -2.1604 -2.1604 0.4074 0.4074 0.7072 0.7072 1.3053 1.3053 1.3307 1.3307 1.3313 1.3313 1.8905 1.8905 2.1407 2.1407 2.4225 2.4225 2.4254 2.4254 3.1691 3.1691 4.0477 4.0477 4.1280 4.1280 4.2429 4.2429 4.3857 4.3857 4.4703 4.4703 4.5707 4.5707 5.0360 5.0360 5.3942 5.3942 5.4111 5.4111 5.5083 5.5083 5.6817 5.6817 5.8163 5.8163 5.8207 5.8207 6.1051 6.1051 6.3372 6.3372 6.5017 6.5017 6.7642 6.7642 6.9876 6.9876 7.8480 7.8480 8.3932 8.3932 8.4525 8.4525 8.9225 8.9225 8.9550 8.9550 9.2950 9.2950 9.5918 9.5918 9.6489 9.6489 9.7758 9.7758 10.3905 10.3905 10.7230 10.7230 10.7471 10.7471 10.7862 10.7862 10.8950 10.8950 10.9908 10.9908 11.0741 11.0741 11.4773 11.4773 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3381 0.0000 ( 20951 PWs) bands (ev): -7.3457 -7.3457 -7.3111 -7.3111 -5.0455 -5.0455 -5.0364 -5.0364 -5.0307 -5.0307 -5.0110 -5.0110 -5.0056 -5.0056 -4.9984 -4.9984 -4.9936 -4.9936 -4.9878 -4.9878 -4.9846 -4.9846 -4.9823 -4.9823 -4.9785 -4.9785 -4.9752 -4.9752 -4.9740 -4.9740 -4.9700 -4.9700 -4.9638 -4.9638 -4.9580 -4.9580 -4.6966 -4.6966 -4.6911 -4.6911 -4.6722 -4.6722 -4.6553 -4.6553 -3.6785 -3.6785 -3.5344 -3.5344 -3.4227 -3.4227 -3.3965 -3.3965 -2.8903 -2.8903 -2.8864 -2.8864 -2.8738 -2.8738 -2.8627 -2.8627 -2.8598 -2.8598 -2.8516 -2.8516 -2.8466 -2.8466 -2.8385 -2.8385 -2.8257 -2.8257 -2.8158 -2.8158 -2.8018 -2.8018 -2.7899 -2.7899 -2.7864 -2.7864 -2.7778 -2.7778 -2.7673 -2.7673 -2.7607 -2.7607 -2.7495 -2.7495 -2.7343 -2.7343 -2.7178 -2.7178 -2.7057 -2.7057 -2.6773 -2.6773 -2.6163 -2.6163 -2.5678 -2.5678 -2.5649 -2.5649 -2.5129 -2.5129 -2.4851 -2.4851 -2.4782 -2.4782 -2.4371 -2.4371 -2.2701 -2.2701 -2.1777 -2.1777 0.5674 0.5674 0.9231 0.9231 1.1190 1.1190 1.3489 1.3489 1.6168 1.6168 1.7471 1.7471 2.0689 2.0689 2.3088 2.3088 2.5034 2.5034 2.6487 2.6487 3.8417 3.8417 3.9924 3.9924 4.1801 4.1801 4.3569 4.3569 4.6443 4.6443 4.9093 4.9093 5.0655 5.0655 5.1956 5.1956 5.4142 5.4142 5.5026 5.5026 5.6005 5.6005 5.9847 5.9847 6.0917 6.0917 6.2037 6.2037 6.3263 6.3263 6.5523 6.5523 6.7529 6.7529 7.2328 7.2328 8.0862 8.0862 8.4036 8.4036 8.6010 8.6010 8.7074 8.7074 9.1475 9.1475 9.3187 9.3187 9.5248 9.5248 9.8438 9.8438 10.0812 10.0812 10.1940 10.1940 10.4676 10.4676 10.5276 10.5276 10.6943 10.6943 10.7320 10.7320 10.9307 10.9307 11.1027 11.1027 11.1955 11.1955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3381 0.4748 ( 20919 PWs) bands (ev): -7.3417 -7.3417 -7.3147 -7.3147 -5.0521 -5.0521 -5.0357 -5.0357 -5.0215 -5.0215 -5.0151 -5.0151 -5.0025 -5.0025 -4.9970 -4.9970 -4.9963 -4.9963 -4.9897 -4.9897 -4.9883 -4.9883 -4.9806 -4.9806 -4.9756 -4.9756 -4.9748 -4.9748 -4.9702 -4.9702 -4.9673 -4.9673 -4.9638 -4.9638 -4.9601 -4.9601 -4.6979 -4.6979 -4.6840 -4.6840 -4.6826 -4.6826 -4.6485 -4.6485 -3.6925 -3.6925 -3.5594 -3.5594 -3.3933 -3.3933 -3.3848 -3.3848 -2.8857 -2.8857 -2.8808 -2.8808 -2.8685 -2.8685 -2.8663 -2.8663 -2.8630 -2.8630 -2.8499 -2.8499 -2.8447 -2.8447 -2.8316 -2.8316 -2.8284 -2.8284 -2.8162 -2.8162 -2.8093 -2.8093 -2.7993 -2.7993 -2.7932 -2.7932 -2.7762 -2.7762 -2.7673 -2.7673 -2.7563 -2.7563 -2.7498 -2.7498 -2.7409 -2.7409 -2.7296 -2.7296 -2.7155 -2.7155 -2.7001 -2.7001 -2.6288 -2.6288 -2.5689 -2.5689 -2.5464 -2.5464 -2.4829 -2.4829 -2.4801 -2.4801 -2.4772 -2.4772 -2.4202 -2.4202 -2.2932 -2.2932 -2.1545 -2.1545 0.3491 0.3491 0.7936 0.7936 1.0496 1.0496 1.3224 1.3224 1.7895 1.7895 1.8906 1.8906 2.0430 2.0430 2.3654 2.3654 2.6892 2.6892 3.1342 3.1342 3.7933 3.7933 4.2803 4.2803 4.3843 4.3843 4.4778 4.4778 4.5908 4.5908 4.7894 4.7894 4.9763 4.9763 5.0878 5.0878 5.1501 5.1501 5.3303 5.3303 5.3384 5.3384 5.7015 5.7015 5.8132 5.8132 5.9360 5.9360 6.1695 6.1695 6.4811 6.4811 6.7226 6.7226 6.9030 6.9030 8.1436 8.1436 8.5877 8.5877 8.9987 8.9987 9.2112 9.2112 9.3329 9.3329 9.6206 9.6206 9.7960 9.7960 9.9202 9.9202 10.0607 10.0607 10.1246 10.1246 10.2408 10.2408 10.2939 10.2939 10.5828 10.5828 10.7165 10.7165 11.1068 11.1068 11.2829 11.2829 11.3302 11.3302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.5364 ev ! total energy = -1339.05197895 Ry Harris-Foulkes estimate = -1339.05197895 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -318.47447571 Ry hartree contribution = 273.15276083 Ry xc contribution = -405.42078814 Ry ewald contribution = -888.30947569 Ry smearing contrib. (-TS) = -0.00000023 Ry convergence has been achieved in 71 iterations Writing output data file Tl5Te2Br.save init_run : 6.60s CPU 6.82s WALL ( 1 calls) electrons : 1208.83s CPU 1216.50s WALL ( 1 calls) Called by init_run: wfcinit : 5.98s CPU 6.10s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 1012.94s CPU 1019.20s WALL ( 72 calls) sum_band : 178.94s CPU 180.24s WALL ( 72 calls) v_of_rho : 1.14s CPU 1.13s WALL ( 72 calls) v_h : 0.13s CPU 0.10s WALL ( 72 calls) v_xc : 1.00s CPU 1.02s WALL ( 72 calls) newd : 14.12s CPU 14.21s WALL ( 72 calls) mix_rho : 1.02s CPU 1.02s WALL ( 72 calls) Called by c_bands: init_us_2 : 1.80s CPU 1.88s WALL ( 1450 calls) cegterg : 981.09s CPU 986.80s WALL ( 720 calls) Called by sum_band: sum_band:bec : 13.62s CPU 13.51s WALL ( 720 calls) addusdens : 6.72s CPU 6.71s WALL ( 72 calls) Called by *egterg: h_psi : 702.01s CPU 707.53s WALL ( 2326 calls) s_psi : 67.96s CPU 67.89s WALL ( 2326 calls) g_psi : 0.63s CPU 0.69s WALL ( 1596 calls) cdiaghg : 119.48s CPU 119.77s WALL ( 2306 calls) cegterg:over : 34.20s CPU 34.28s WALL ( 1596 calls) cegterg:upda : 23.24s CPU 23.10s WALL ( 1596 calls) cegterg:last : 13.32s CPU 13.36s WALL ( 730 calls) cdiaghg:chol : 5.56s CPU 5.55s WALL ( 2306 calls) cdiaghg:inve : 4.44s CPU 4.42s WALL ( 2306 calls) cdiaghg:para : 9.14s CPU 9.32s WALL ( 4612 calls) Called by h_psi: h_psi:vloc : 590.27s CPU 595.66s WALL ( 2326 calls) h_psi:vnl : 109.95s CPU 110.02s WALL ( 2326 calls) add_vuspsi : 57.44s CPU 57.39s WALL ( 2326 calls) General routines calbec : 75.65s CPU 75.79s WALL ( 3046 calls) fft : 2.76s CPU 2.74s WALL ( 2226 calls) ffts : 0.54s CPU 0.56s WALL ( 576 calls) fftw : 687.20s CPU 693.91s WALL ( 1602556 calls) interpolate : 1.27s CPU 1.32s WALL ( 576 calls) Parallel routines fft_scatter : 355.92s CPU 359.92s WALL ( 1605358 calls) PWSCF : 20m25.40s CPU 20m37.34s WALL This run was terminated on: 4:45: 9 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=