Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:29:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized 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 65 56 15 2428 1901 271 Max 66 57 16 2434 1933 275 Sum 4749 4049 1101 175087 137975 19595 bravais-lattice index = 14 lattice parameter (alat) = 16.8486 a.u. unit-cell volume = 3387.3546 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 166.00 number of Kohn-Sham states= 200 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.848598 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.498417 celldm(5)= -0.498417 celldm(6)= -0.003167 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.003167 0.999995 0.000000 ) a(3) = ( -0.498417 -0.499997 0.708225 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.003167 0.705990 ) b(2) = ( 0.000000 1.000005 0.705990 ) b(3) = ( 0.000000 0.000000 1.411980 ) 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 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) 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 =( 0.4984167 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4999975 ) ( 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 =( 0.4984167 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4999975 ) ( 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 0.4706599), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333350 0.2353300), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333350 0.7059899), wk = 0.0740741 k( 5) = ( 0.3333333 0.0010555 0.2353300), wk = 0.1481481 k( 6) = ( 0.3333333 0.0010555 0.7059899), wk = 0.0740741 k( 7) = ( 0.3333333 0.3343905 0.4706599), wk = 0.1481481 k( 8) = ( 0.3333333 0.3343905 -0.0000000), wk = 0.0740741 k( 9) = ( 0.3333333 -0.3322795 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3322795 0.4706599), 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: 175087 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 137975 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.50 Mb ( 492, 200) NL pseudopotentials 2.04 Mb ( 246, 544) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2431) G-vector shells 0.01 Mb ( 1182) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.01 Mb ( 492, 800) Each subspace H/S matrix 0.27 Mb ( 133, 133) Each matrix 3.32 Mb ( 544, 2, 200) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 165.97886, renormalised to 166.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 11.3 secs per-process dynamical memory: 67.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.75E-04, avg # of iterations = 5.9 total cpu time spent up to now is 60.7 secs total energy = -1336.18401482 Ry Harris-Foulkes estimate = -1336.38838349 Ry estimated scf accuracy < 0.28162616 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 3.8 total cpu time spent up to now is 92.9 secs total energy = -1336.08920804 Ry Harris-Foulkes estimate = -1336.39210701 Ry estimated scf accuracy < 1.33043837 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 5.0 total cpu time spent up to now is 131.9 secs total energy = -1322.04765380 Ry Harris-Foulkes estimate = -1339.63554083 Ry estimated scf accuracy < 5805.41495232 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 4.0 total cpu time spent up to now is 165.2 secs total energy = -1336.27936357 Ry Harris-Foulkes estimate = -1336.19159950 Ry estimated scf accuracy < 0.54965817 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 2.0 total cpu time spent up to now is 185.2 secs total energy = -1336.29003185 Ry Harris-Foulkes estimate = -1336.31429194 Ry estimated scf accuracy < 1.60393031 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 2.0 total cpu time spent up to now is 204.1 secs total energy = -1336.30568043 Ry Harris-Foulkes estimate = -1336.30821035 Ry estimated scf accuracy < 0.12494987 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-05, avg # of iterations = 2.0 total cpu time spent up to now is 224.7 secs total energy = -1336.29126463 Ry Harris-Foulkes estimate = -1336.32434386 Ry estimated scf accuracy < 1.67723024 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-05, avg # of iterations = 2.0 total cpu time spent up to now is 245.3 secs total energy = -1336.30761235 Ry Harris-Foulkes estimate = -1336.30797548 Ry estimated scf accuracy < 0.08383945 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-05, avg # of iterations = 1.0 total cpu time spent up to now is 262.9 secs total energy = -1336.30759452 Ry Harris-Foulkes estimate = -1336.30785330 Ry estimated scf accuracy < 0.08180863 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-05, avg # of iterations = 1.0 total cpu time spent up to now is 280.3 secs total energy = -1336.30750356 Ry Harris-Foulkes estimate = -1336.30777848 Ry estimated scf accuracy < 0.07414557 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-05, avg # of iterations = 1.0 total cpu time spent up to now is 297.9 secs total energy = -1336.30740419 Ry Harris-Foulkes estimate = -1336.30772353 Ry estimated scf accuracy < 0.06970601 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-05, avg # of iterations = 1.0 total cpu time spent up to now is 315.9 secs total energy = -1336.30563232 Ry Harris-Foulkes estimate = -1336.30759875 Ry estimated scf accuracy < 0.05781770 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-05, avg # of iterations = 2.0 total cpu time spent up to now is 335.4 secs total energy = -1336.30652543 Ry Harris-Foulkes estimate = -1336.30732697 Ry estimated scf accuracy < 0.02501057 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 2.0 total cpu time spent up to now is 356.3 secs total energy = -1336.30197644 Ry Harris-Foulkes estimate = -1336.31193076 Ry estimated scf accuracy < 0.47283728 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 2.0 total cpu time spent up to now is 376.5 secs total energy = -1336.30695002 Ry Harris-Foulkes estimate = -1336.30699645 Ry estimated scf accuracy < 0.00034684 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 3.0 total cpu time spent up to now is 398.8 secs total energy = -1336.30683772 Ry Harris-Foulkes estimate = -1336.30714479 Ry estimated scf accuracy < 0.01385733 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 3.0 total cpu time spent up to now is 421.6 secs total energy = -1336.30694823 Ry Harris-Foulkes estimate = -1336.30703601 Ry estimated scf accuracy < 0.00342492 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 2.0 total cpu time spent up to now is 442.2 secs total energy = -1336.30698313 Ry Harris-Foulkes estimate = -1336.30700237 Ry estimated scf accuracy < 0.00039448 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 2.0 total cpu time spent up to now is 462.1 secs total energy = -1336.30697614 Ry Harris-Foulkes estimate = -1336.30701314 Ry estimated scf accuracy < 0.00163308 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 2.0 total cpu time spent up to now is 481.6 secs total energy = -1336.30699177 Ry Harris-Foulkes estimate = -1336.30699582 Ry estimated scf accuracy < 0.00003786 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 3.0 total cpu time spent up to now is 504.3 secs total energy = -1336.30696306 Ry Harris-Foulkes estimate = -1336.30702650 Ry estimated scf accuracy < 0.00282220 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 3.0 total cpu time spent up to now is 526.7 secs total energy = -1336.30698280 Ry Harris-Foulkes estimate = -1336.30700744 Ry estimated scf accuracy < 0.00112205 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 2.0 total cpu time spent up to now is 546.9 secs total energy = -1336.30699368 Ry Harris-Foulkes estimate = -1336.30699530 Ry estimated scf accuracy < 0.00001252 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-09, avg # of iterations = 3.0 total cpu time spent up to now is 569.5 secs total energy = -1336.30696714 Ry Harris-Foulkes estimate = -1336.30702316 Ry estimated scf accuracy < 0.00264293 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-09, avg # of iterations = 3.0 total cpu time spent up to now is 593.4 secs total energy = -1336.30699247 Ry Harris-Foulkes estimate = -1336.30699782 Ry estimated scf accuracy < 0.00023182 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-09, avg # of iterations = 2.0 total cpu time spent up to now is 614.1 secs total energy = -1336.30699367 Ry Harris-Foulkes estimate = -1336.30699661 Ry estimated scf accuracy < 0.00012853 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-09, avg # of iterations = 2.0 total cpu time spent up to now is 634.3 secs total energy = -1336.30699485 Ry Harris-Foulkes estimate = -1336.30699536 Ry estimated scf accuracy < 0.00001240 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-09, avg # of iterations = 2.0 total cpu time spent up to now is 653.2 secs total energy = -1336.30699471 Ry Harris-Foulkes estimate = -1336.30699558 Ry estimated scf accuracy < 0.00002924 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-09, avg # of iterations = 2.0 total cpu time spent up to now is 672.5 secs total energy = -1336.30699387 Ry Harris-Foulkes estimate = -1336.30699647 Ry estimated scf accuracy < 0.00012094 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-09, avg # of iterations = 2.0 total cpu time spent up to now is 691.5 secs total energy = -1336.30699512 Ry Harris-Foulkes estimate = -1336.30699523 Ry estimated scf accuracy < 0.00000095 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-10, avg # of iterations = 2.0 total cpu time spent up to now is 713.5 secs total energy = -1336.30699502 Ry Harris-Foulkes estimate = -1336.30699532 Ry estimated scf accuracy < 0.00001275 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-10, avg # of iterations = 3.0 total cpu time spent up to now is 736.2 secs total energy = -1336.30699454 Ry Harris-Foulkes estimate = -1336.30699580 Ry estimated scf accuracy < 0.00005741 Ry iteration # 33 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-10, avg # of iterations = 3.0 total cpu time spent up to now is 758.8 secs total energy = -1336.30699515 Ry Harris-Foulkes estimate = -1336.30699522 Ry estimated scf accuracy < 0.00000085 Ry iteration # 34 ecut= 45.00 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 778.2 secs total energy = -1336.30699515 Ry Harris-Foulkes estimate = -1336.30699520 Ry estimated scf accuracy < 0.00000155 Ry iteration # 35 ecut= 45.00 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 799.0 secs total energy = -1336.30699500 Ry Harris-Foulkes estimate = -1336.30699537 Ry estimated scf accuracy < 0.00001699 Ry iteration # 36 ecut= 45.00 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 819.7 secs total energy = -1336.30699508 Ry Harris-Foulkes estimate = -1336.30699527 Ry estimated scf accuracy < 0.00000743 Ry iteration # 37 ecut= 45.00 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 839.3 secs total energy = -1336.30699511 Ry Harris-Foulkes estimate = -1336.30699525 Ry estimated scf accuracy < 0.00000399 Ry iteration # 38 ecut= 45.00 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 860.4 secs total energy = -1336.30699509 Ry Harris-Foulkes estimate = -1336.30699528 Ry estimated scf accuracy < 0.00000809 Ry iteration # 39 ecut= 45.00 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 882.4 secs total energy = -1336.30699504 Ry Harris-Foulkes estimate = -1336.30699533 Ry estimated scf accuracy < 0.00001343 Ry iteration # 40 ecut= 45.00 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 903.4 secs total energy = -1336.30699516 Ry Harris-Foulkes estimate = -1336.30699520 Ry estimated scf accuracy < 0.00000034 Ry iteration # 41 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-10, avg # of iterations = 2.7 total cpu time spent up to now is 925.8 secs total energy = -1336.30699504 Ry Harris-Foulkes estimate = -1336.30699533 Ry estimated scf accuracy < 0.00001302 Ry iteration # 42 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-10, avg # of iterations = 2.6 total cpu time spent up to now is 948.5 secs total energy = -1336.30699515 Ry Harris-Foulkes estimate = -1336.30699522 Ry estimated scf accuracy < 0.00000325 Ry iteration # 43 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 969.3 secs total energy = -1336.30699517 Ry Harris-Foulkes estimate = -1336.30699519 Ry estimated scf accuracy < 0.00000009 Ry iteration # 44 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-11, avg # of iterations = 3.0 total cpu time spent up to now is 994.4 secs total energy = -1336.30699507 Ry Harris-Foulkes estimate = -1336.30699530 Ry estimated scf accuracy < 0.00000980 Ry iteration # 45 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1018.9 secs total energy = -1336.30699506 Ry Harris-Foulkes estimate = -1336.30699531 Ry estimated scf accuracy < 0.00001180 Ry iteration # 46 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1042.6 secs total energy = -1336.30699517 Ry Harris-Foulkes estimate = -1336.30699520 Ry estimated scf accuracy < 0.00000118 Ry iteration # 47 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1063.9 secs total energy = -1336.30699518 Ry Harris-Foulkes estimate = -1336.30699519 Ry estimated scf accuracy < 0.00000036 Ry iteration # 48 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1085.1 secs total energy = -1336.30699515 Ry Harris-Foulkes estimate = -1336.30699521 Ry estimated scf accuracy < 0.00000258 Ry iteration # 49 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1108.5 secs total energy = -1336.30699513 Ry Harris-Foulkes estimate = -1336.30699523 Ry estimated scf accuracy < 0.00000471 Ry iteration # 50 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-11, avg # of iterations = 2.7 total cpu time spent up to now is 1132.2 secs total energy = -1336.30699518 Ry Harris-Foulkes estimate = -1336.30699519 Ry estimated scf accuracy < 0.00000006 Ry iteration # 51 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1153.2 secs total energy = -1336.30699517 Ry Harris-Foulkes estimate = -1336.30699520 Ry estimated scf accuracy < 0.00000127 Ry iteration # 52 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1175.8 secs total energy = -1336.30699513 Ry Harris-Foulkes estimate = -1336.30699524 Ry estimated scf accuracy < 0.00000508 Ry iteration # 53 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1198.6 secs total energy = -1336.30699518 Ry Harris-Foulkes estimate = -1336.30699519 Ry estimated scf accuracy < 0.00000009 Ry iteration # 54 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1219.3 secs total energy = -1336.30699518 Ry Harris-Foulkes estimate = -1336.30699519 Ry estimated scf accuracy < 0.00000021 Ry iteration # 55 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1240.4 secs total energy = -1336.30699517 Ry Harris-Foulkes estimate = -1336.30699520 Ry estimated scf accuracy < 0.00000159 Ry iteration # 56 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-11, avg # of iterations = 2.2 total cpu time spent up to now is 1262.2 secs total energy = -1336.30699517 Ry Harris-Foulkes estimate = -1336.30699519 Ry estimated scf accuracy < 0.00000084 Ry iteration # 57 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-11, avg # of iterations = 2.3 total cpu time spent up to now is 1284.2 secs total energy = -1336.30699517 Ry Harris-Foulkes estimate = -1336.30699520 Ry estimated scf accuracy < 0.00000094 Ry iteration # 58 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-11, avg # of iterations = 2.6 total cpu time spent up to now is 1306.7 secs total energy = -1336.30699516 Ry Harris-Foulkes estimate = -1336.30699520 Ry estimated scf accuracy < 0.00000177 Ry iteration # 59 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1329.3 secs total energy = -1336.30699516 Ry Harris-Foulkes estimate = -1336.30699521 Ry estimated scf accuracy < 0.00000256 Ry iteration # 60 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-11, avg # of iterations = 2.7 total cpu time spent up to now is 1351.8 secs total energy = -1336.30699518 Ry Harris-Foulkes estimate = -1336.30699519 Ry estimated scf accuracy < 0.00000011 Ry iteration # 61 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-11, avg # of iterations = 2.5 total cpu time spent up to now is 1373.6 secs total energy = -1336.30699517 Ry Harris-Foulkes estimate = -1336.30699520 Ry estimated scf accuracy < 0.00000155 Ry iteration # 62 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-11, avg # of iterations = 2.2 total cpu time spent up to now is 1395.0 secs total energy = -1336.30699518 Ry Harris-Foulkes estimate = -1336.30699519 Ry estimated scf accuracy < 0.00000057 Ry iteration # 63 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1416.5 secs total energy = -1336.30699518 Ry Harris-Foulkes estimate = -1336.30699518 Ry estimated scf accuracy < 0.00000002 Ry iteration # 64 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 2.4 total cpu time spent up to now is 1439.2 secs total energy = -1336.30699517 Ry Harris-Foulkes estimate = -1336.30699519 Ry estimated scf accuracy < 0.00000055 Ry iteration # 65 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1463.5 secs total energy = -1336.30699516 Ry Harris-Foulkes estimate = -1336.30699521 Ry estimated scf accuracy < 0.00000247 Ry iteration # 66 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1486.7 secs total energy = -1336.30699518 Ry Harris-Foulkes estimate = -1336.30699519 Ry estimated scf accuracy < 0.00000033 Ry iteration # 67 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1508.1 secs total energy = -1336.30699518 Ry Harris-Foulkes estimate = -1336.30699519 Ry estimated scf accuracy < 0.00000017 Ry iteration # 68 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1531.7 secs total energy = -1336.30699517 Ry Harris-Foulkes estimate = -1336.30699520 Ry estimated scf accuracy < 0.00000111 Ry iteration # 69 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1554.6 secs total energy = -1336.30699517 Ry Harris-Foulkes estimate = -1336.30699519 Ry estimated scf accuracy < 0.00000087 Ry iteration # 70 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1576.2 secs total energy = -1336.30699518 Ry Harris-Foulkes estimate = -1336.30699518 Ry estimated scf accuracy < 0.00000002 Ry iteration # 71 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 2.1 total cpu time spent up to now is 1597.9 secs total energy = -1336.30699518 Ry Harris-Foulkes estimate = -1336.30699519 Ry estimated scf accuracy < 0.00000042 Ry iteration # 72 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1621.9 secs total energy = -1336.30699516 Ry Harris-Foulkes estimate = -1336.30699520 Ry estimated scf accuracy < 0.00000186 Ry iteration # 73 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1645.2 secs total energy = -1336.30699518 Ry Harris-Foulkes estimate = -1336.30699519 Ry estimated scf accuracy < 0.00000004 Ry iteration # 74 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1666.1 secs total energy = -1336.30699518 Ry Harris-Foulkes estimate = -1336.30699518 Ry estimated scf accuracy < 0.00000005 Ry iteration # 75 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1687.6 secs total energy = -1336.30699518 Ry Harris-Foulkes estimate = -1336.30699519 Ry estimated scf accuracy < 0.00000035 Ry iteration # 76 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1708.8 secs total energy = -1336.30699518 Ry Harris-Foulkes estimate = -1336.30699519 Ry estimated scf accuracy < 0.00000017 Ry iteration # 77 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1730.0 secs total energy = -1336.30699518 Ry Harris-Foulkes estimate = -1336.30699519 Ry estimated scf accuracy < 0.00000027 Ry iteration # 78 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 2.1 total cpu time spent up to now is 1751.8 secs total energy = -1336.30699518 Ry Harris-Foulkes estimate = -1336.30699519 Ry estimated scf accuracy < 0.00000043 Ry iteration # 79 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 3.0 total cpu time spent up to now is 1776.1 secs total energy = -1336.30699518 Ry Harris-Foulkes estimate = -1336.30699519 Ry estimated scf accuracy < 0.00000076 Ry iteration # 80 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 2.7 total cpu time spent up to now is 1797.9 secs total energy = -1336.30699518 Ry Harris-Foulkes estimate = -1336.30699519 Ry estimated scf accuracy < 0.00000005 Ry iteration # 81 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1818.6 secs total energy = -1336.30699518 Ry Harris-Foulkes estimate = -1336.30699519 Ry estimated scf accuracy < 0.00000025 Ry iteration # 82 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1839.5 secs total energy = -1336.30699518 Ry Harris-Foulkes estimate = -1336.30699519 Ry estimated scf accuracy < 0.00000016 Ry iteration # 83 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1859.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17205 PWs) bands (ev): -4.3497 -4.3497 -4.3316 -4.3316 -4.3005 -4.3005 -4.2897 -4.2897 -4.2826 -4.2826 -4.2707 -4.2707 -4.2678 -4.2678 -4.2626 -4.2626 -4.2569 -4.2569 -4.2551 -4.2551 -4.2453 -4.2453 -4.2421 -4.2421 -4.2391 -4.2391 -4.2388 -4.2388 -4.2357 -4.2357 -4.2272 -4.2272 -4.2218 -4.2218 -4.2176 -4.2176 -4.2168 -4.2168 -4.2161 -4.2161 -3.4663 -3.4663 -2.8422 -2.8422 -2.7426 -2.7426 -2.7067 -2.7067 -2.6971 -2.6971 -2.5467 -2.5467 -2.1980 -2.1980 -2.1749 -2.1749 -2.1628 -2.1628 -2.1585 -2.1585 -2.1449 -2.1449 -2.1417 -2.1417 -2.1342 -2.1342 -2.1157 -2.1157 -2.1015 -2.1015 -2.1013 -2.1013 -2.0980 -2.0980 -2.0879 -2.0879 -2.0861 -2.0861 -2.0808 -2.0808 -2.0336 -2.0336 -2.0332 -2.0332 -2.0264 -2.0264 -2.0193 -2.0193 -2.0038 -2.0038 -1.9803 -1.9803 -1.9703 -1.9703 -1.9684 -1.9684 -1.9674 -1.9674 -1.9673 -1.9673 -1.9456 -1.9456 -1.8434 -1.8434 -1.6902 -1.6902 -1.6589 -1.6589 -1.4734 -1.4734 -1.4524 -1.4524 1.3745 1.3745 1.7311 1.7311 1.8277 1.8277 1.8974 1.8974 1.9003 1.9003 1.9616 1.9616 2.3909 2.3909 2.4260 2.4260 2.5189 2.5189 3.2394 3.2394 5.5098 5.5098 5.5438 5.5438 5.7549 5.7549 5.8481 5.8481 6.0108 6.0108 6.3049 6.3049 6.3514 6.3514 6.4628 6.4628 6.5856 6.5856 6.7932 6.7932 6.9568 6.9568 7.0235 7.0235 7.1523 7.1523 7.4200 7.4200 7.4630 7.4630 7.5393 7.5393 8.3857 8.3857 8.5728 8.5728 8.7232 8.7232 8.8879 8.8879 9.5506 9.5506 9.5573 9.5573 9.7222 9.7222 10.0783 10.0783 10.1504 10.1504 10.2595 10.2595 10.6358 10.6358 10.6665 10.6665 10.7619 10.7619 10.9000 10.9000 11.0580 11.0580 11.1297 11.1297 11.4652 11.4652 11.5981 11.5981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4707 ( 17262 PWs) bands (ev): -4.3469 -4.3469 -4.3209 -4.3209 -4.3129 -4.3129 -4.2977 -4.2977 -4.2763 -4.2763 -4.2704 -4.2704 -4.2671 -4.2671 -4.2655 -4.2655 -4.2585 -4.2585 -4.2542 -4.2542 -4.2450 -4.2450 -4.2424 -4.2424 -4.2403 -4.2403 -4.2356 -4.2356 -4.2331 -4.2331 -4.2277 -4.2277 -4.2252 -4.2252 -4.2230 -4.2230 -4.2184 -4.2184 -4.2143 -4.2143 -3.2077 -3.2077 -2.8880 -2.8880 -2.8044 -2.8044 -2.7887 -2.7887 -2.7044 -2.7044 -2.5732 -2.5732 -2.1829 -2.1829 -2.1730 -2.1730 -2.1563 -2.1563 -2.1466 -2.1466 -2.1417 -2.1417 -2.1339 -2.1339 -2.1230 -2.1230 -2.1151 -2.1151 -2.1058 -2.1058 -2.0934 -2.0934 -2.0860 -2.0860 -2.0783 -2.0783 -2.0684 -2.0684 -2.0597 -2.0597 -2.0554 -2.0554 -2.0390 -2.0390 -2.0362 -2.0362 -2.0223 -2.0223 -2.0146 -2.0146 -2.0058 -2.0058 -1.9876 -1.9876 -1.9815 -1.9815 -1.9642 -1.9642 -1.9459 -1.9459 -1.9371 -1.9371 -1.8891 -1.8891 -1.8688 -1.8688 -1.7320 -1.7320 -1.6406 -1.6406 -1.2915 -1.2915 1.0317 1.0317 1.4903 1.4903 1.5763 1.5763 2.1503 2.1503 2.2936 2.2936 2.5513 2.5513 2.8552 2.8552 2.9586 2.9586 3.1893 3.1893 3.1999 3.1999 4.7954 4.7954 4.9041 4.9041 5.0679 5.0679 5.5996 5.5996 5.6730 5.6730 5.8631 5.8631 5.9903 5.9903 6.4922 6.4922 6.6636 6.6636 6.7732 6.7732 6.8758 6.8758 6.9648 6.9648 7.1215 7.1215 7.2828 7.2828 7.4496 7.4496 7.6478 7.6478 7.6840 7.6840 8.4576 8.4576 8.6971 8.6971 9.1727 9.1727 9.5515 9.5515 9.6879 9.6879 9.8455 9.8455 10.0842 10.0842 10.3509 10.3509 10.5621 10.5621 10.8228 10.8228 11.0704 11.0704 11.2799 11.2799 11.4190 11.4190 11.5333 11.5333 11.6346 11.6346 11.7202 11.7202 12.0255 12.0255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.2353 ( 17233 PWs) bands (ev): -4.3385 -4.3385 -4.3250 -4.3250 -4.3092 -4.3092 -4.3002 -4.3002 -4.2791 -4.2791 -4.2719 -4.2719 -4.2690 -4.2690 -4.2646 -4.2646 -4.2581 -4.2581 -4.2555 -4.2555 -4.2466 -4.2466 -4.2452 -4.2452 -4.2398 -4.2398 -4.2351 -4.2351 -4.2294 -4.2294 -4.2273 -4.2273 -4.2220 -4.2220 -4.2200 -4.2200 -4.2194 -4.2194 -4.2163 -4.2163 -3.2766 -3.2766 -2.9215 -2.9215 -2.7599 -2.7599 -2.7435 -2.7435 -2.6892 -2.6892 -2.6304 -2.6304 -2.1789 -2.1789 -2.1666 -2.1666 -2.1609 -2.1609 -2.1470 -2.1470 -2.1401 -2.1401 -2.1324 -2.1324 -2.1239 -2.1239 -2.1161 -2.1161 -2.1096 -2.1096 -2.1016 -2.1016 -2.0966 -2.0966 -2.0788 -2.0788 -2.0730 -2.0730 -2.0642 -2.0642 -2.0555 -2.0555 -2.0442 -2.0442 -2.0342 -2.0342 -2.0234 -2.0234 -2.0047 -2.0047 -1.9956 -1.9956 -1.9840 -1.9840 -1.9691 -1.9691 -1.9630 -1.9630 -1.9506 -1.9506 -1.9379 -1.9379 -1.9127 -1.9127 -1.7295 -1.7295 -1.6654 -1.6654 -1.5117 -1.5117 -1.4951 -1.4951 1.2546 1.2546 1.4015 1.4015 1.6106 1.6106 1.9259 1.9259 1.9731 1.9731 2.5038 2.5038 2.7673 2.7673 2.8649 2.8649 3.0795 3.0795 3.4134 3.4134 4.9130 4.9130 4.9723 4.9723 5.5564 5.5564 5.7541 5.7541 6.0320 6.0320 6.1755 6.1755 6.2669 6.2669 6.3705 6.3705 6.5037 6.5037 6.6449 6.6449 6.8336 6.8336 6.8860 6.8860 7.0750 7.0750 7.2013 7.2013 7.2818 7.2818 7.3339 7.3339 7.7019 7.7019 7.8188 7.8188 9.0870 9.0870 9.3003 9.3003 9.5194 9.5194 9.6604 9.6604 9.9146 9.9146 10.0514 10.0514 10.2907 10.2907 10.4901 10.4901 10.8504 10.8504 10.9703 10.9703 11.1352 11.1352 11.3033 11.3033 11.4432 11.4432 11.6377 11.6377 11.9745 11.9745 12.0345 12.0345 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 0.9999 0.9999 0.6264 0.6264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.7060 ( 17281 PWs) bands (ev): -4.3357 -4.3357 -4.3321 -4.3321 -4.3025 -4.3025 -4.2937 -4.2937 -4.2882 -4.2882 -4.2750 -4.2750 -4.2683 -4.2683 -4.2650 -4.2650 -4.2579 -4.2579 -4.2553 -4.2553 -4.2463 -4.2463 -4.2440 -4.2440 -4.2380 -4.2380 -4.2359 -4.2359 -4.2303 -4.2303 -4.2286 -4.2286 -4.2242 -4.2242 -4.2212 -4.2212 -4.2176 -4.2176 -4.2162 -4.2162 -3.0557 -3.0557 -2.9291 -2.9291 -2.8920 -2.8920 -2.7715 -2.7715 -2.6958 -2.6958 -2.6458 -2.6458 -2.1750 -2.1750 -2.1587 -2.1587 -2.1534 -2.1534 -2.1458 -2.1458 -2.1384 -2.1384 -2.1303 -2.1303 -2.1223 -2.1223 -2.1080 -2.1080 -2.1002 -2.1002 -2.0918 -2.0918 -2.0877 -2.0877 -2.0808 -2.0808 -2.0726 -2.0726 -2.0638 -2.0638 -2.0606 -2.0606 -2.0481 -2.0481 -2.0399 -2.0399 -2.0263 -2.0263 -2.0146 -2.0146 -2.0036 -2.0036 -1.9846 -1.9846 -1.9710 -1.9710 -1.9559 -1.9559 -1.9479 -1.9479 -1.9374 -1.9374 -1.9290 -1.9290 -1.8571 -1.8571 -1.8141 -1.8141 -1.5126 -1.5126 -1.3855 -1.3855 1.0780 1.0780 1.3766 1.3766 1.7704 1.7704 2.0568 2.0568 2.3136 2.3136 2.4068 2.4068 2.7617 2.7617 2.9681 2.9681 3.4005 3.4005 3.6355 3.6355 4.9911 4.9911 5.2016 5.2016 5.3450 5.3450 5.5262 5.5262 5.6142 5.6142 5.6965 5.6965 5.9253 5.9253 6.0208 6.0208 6.3375 6.3375 6.3550 6.3550 6.6623 6.6623 6.7583 6.7583 6.9379 6.9379 7.1507 7.1507 7.3320 7.3320 7.5228 7.5228 7.7488 7.7488 8.0758 8.0758 9.1724 9.1724 9.5565 9.5565 9.8314 9.8314 9.9811 9.9811 10.1446 10.1446 10.3254 10.3254 10.5365 10.5365 10.7701 10.7701 10.9161 10.9161 11.0077 11.0077 11.1403 11.1403 11.3171 11.3171 11.4645 11.4645 11.7214 11.7214 11.8934 11.8934 12.0841 12.0841 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 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0011 0.2353 ( 17233 PWs) bands (ev): -4.3385 -4.3385 -4.3250 -4.3250 -4.3092 -4.3092 -4.3002 -4.3002 -4.2791 -4.2791 -4.2719 -4.2719 -4.2690 -4.2690 -4.2646 -4.2646 -4.2581 -4.2581 -4.2555 -4.2555 -4.2466 -4.2466 -4.2452 -4.2452 -4.2398 -4.2398 -4.2351 -4.2351 -4.2294 -4.2294 -4.2273 -4.2273 -4.2220 -4.2220 -4.2200 -4.2200 -4.2194 -4.2194 -4.2163 -4.2163 -3.2766 -3.2766 -2.9215 -2.9215 -2.7599 -2.7599 -2.7435 -2.7435 -2.6892 -2.6892 -2.6304 -2.6304 -2.1789 -2.1789 -2.1666 -2.1666 -2.1609 -2.1609 -2.1470 -2.1470 -2.1401 -2.1401 -2.1324 -2.1324 -2.1239 -2.1239 -2.1161 -2.1161 -2.1096 -2.1096 -2.1016 -2.1016 -2.0966 -2.0966 -2.0788 -2.0788 -2.0730 -2.0730 -2.0642 -2.0642 -2.0555 -2.0555 -2.0442 -2.0442 -2.0342 -2.0342 -2.0234 -2.0234 -2.0047 -2.0047 -1.9956 -1.9956 -1.9840 -1.9840 -1.9691 -1.9691 -1.9630 -1.9630 -1.9506 -1.9506 -1.9379 -1.9379 -1.9127 -1.9127 -1.7295 -1.7295 -1.6654 -1.6654 -1.5117 -1.5117 -1.4951 -1.4951 1.2546 1.2546 1.4015 1.4015 1.6106 1.6106 1.9259 1.9259 1.9731 1.9731 2.5038 2.5038 2.7673 2.7673 2.8649 2.8649 3.0795 3.0795 3.4134 3.4134 4.9130 4.9130 4.9723 4.9723 5.5564 5.5564 5.7541 5.7541 6.0320 6.0320 6.1755 6.1755 6.2669 6.2669 6.3705 6.3705 6.5037 6.5037 6.6449 6.6449 6.8336 6.8336 6.8860 6.8860 7.0750 7.0750 7.2013 7.2013 7.2818 7.2818 7.3339 7.3339 7.7019 7.7019 7.8188 7.8188 9.0870 9.0870 9.3003 9.3003 9.5194 9.5194 9.6604 9.6604 9.9146 9.9146 10.0514 10.0514 10.2907 10.2907 10.4901 10.4901 10.8504 10.8504 10.9703 10.9703 11.1352 11.1352 11.3033 11.3033 11.4432 11.4432 11.6377 11.6377 11.9745 11.9745 12.0345 12.0345 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 0.9999 0.9999 0.6264 0.6264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0011 0.7060 ( 17281 PWs) bands (ev): -4.3357 -4.3357 -4.3321 -4.3321 -4.3026 -4.3026 -4.2937 -4.2937 -4.2882 -4.2882 -4.2750 -4.2750 -4.2683 -4.2683 -4.2650 -4.2650 -4.2579 -4.2579 -4.2553 -4.2553 -4.2463 -4.2463 -4.2440 -4.2440 -4.2380 -4.2380 -4.2359 -4.2359 -4.2303 -4.2303 -4.2286 -4.2286 -4.2242 -4.2242 -4.2212 -4.2212 -4.2176 -4.2176 -4.2162 -4.2162 -3.0557 -3.0557 -2.9291 -2.9291 -2.8920 -2.8920 -2.7715 -2.7715 -2.6958 -2.6958 -2.6458 -2.6458 -2.1750 -2.1750 -2.1587 -2.1587 -2.1534 -2.1534 -2.1458 -2.1458 -2.1384 -2.1384 -2.1303 -2.1303 -2.1223 -2.1223 -2.1080 -2.1080 -2.1002 -2.1002 -2.0918 -2.0918 -2.0877 -2.0877 -2.0808 -2.0808 -2.0726 -2.0726 -2.0638 -2.0638 -2.0606 -2.0606 -2.0481 -2.0481 -2.0399 -2.0399 -2.0263 -2.0263 -2.0146 -2.0146 -2.0036 -2.0036 -1.9846 -1.9846 -1.9710 -1.9710 -1.9559 -1.9559 -1.9479 -1.9479 -1.9374 -1.9374 -1.9290 -1.9290 -1.8571 -1.8571 -1.8141 -1.8141 -1.5126 -1.5126 -1.3855 -1.3855 1.0780 1.0780 1.3766 1.3766 1.7704 1.7704 2.0568 2.0568 2.3136 2.3136 2.4068 2.4068 2.7617 2.7617 2.9681 2.9681 3.4005 3.4005 3.6355 3.6355 4.9911 4.9911 5.2016 5.2016 5.3450 5.3450 5.5262 5.5262 5.6142 5.6142 5.6965 5.6965 5.9253 5.9253 6.0208 6.0208 6.3375 6.3375 6.3550 6.3550 6.6623 6.6623 6.7583 6.7583 6.9379 6.9379 7.1507 7.1507 7.3320 7.3320 7.5228 7.5228 7.7488 7.7488 8.0758 8.0758 9.1724 9.1724 9.5565 9.5565 9.8314 9.8314 9.9811 9.9811 10.1446 10.1446 10.3254 10.3254 10.5365 10.5365 10.7701 10.7701 10.9161 10.9161 11.0077 11.0077 11.1403 11.1403 11.3171 11.3171 11.4645 11.4645 11.7214 11.7214 11.8934 11.8934 12.0841 12.0841 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 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3344 0.4707 ( 17281 PWs) bands (ev): -4.3357 -4.3357 -4.3321 -4.3321 -4.3026 -4.3026 -4.2937 -4.2937 -4.2882 -4.2882 -4.2750 -4.2750 -4.2683 -4.2683 -4.2650 -4.2650 -4.2579 -4.2579 -4.2553 -4.2553 -4.2463 -4.2463 -4.2440 -4.2440 -4.2380 -4.2380 -4.2359 -4.2359 -4.2303 -4.2303 -4.2286 -4.2286 -4.2242 -4.2242 -4.2211 -4.2211 -4.2176 -4.2176 -4.2162 -4.2162 -3.0557 -3.0557 -2.9290 -2.9290 -2.8920 -2.8920 -2.7715 -2.7715 -2.6958 -2.6958 -2.6458 -2.6458 -2.1750 -2.1750 -2.1587 -2.1587 -2.1534 -2.1534 -2.1458 -2.1458 -2.1384 -2.1384 -2.1303 -2.1303 -2.1223 -2.1223 -2.1080 -2.1080 -2.1002 -2.1002 -2.0918 -2.0918 -2.0877 -2.0877 -2.0808 -2.0808 -2.0726 -2.0726 -2.0638 -2.0638 -2.0606 -2.0606 -2.0481 -2.0481 -2.0399 -2.0399 -2.0263 -2.0263 -2.0146 -2.0146 -2.0036 -2.0036 -1.9846 -1.9846 -1.9710 -1.9710 -1.9559 -1.9559 -1.9479 -1.9479 -1.9374 -1.9374 -1.9290 -1.9290 -1.8571 -1.8571 -1.8141 -1.8141 -1.5126 -1.5126 -1.3855 -1.3855 1.0780 1.0780 1.3766 1.3766 1.7704 1.7704 2.0568 2.0568 2.3136 2.3136 2.4068 2.4068 2.7617 2.7617 2.9681 2.9681 3.4005 3.4005 3.6355 3.6355 4.9911 4.9911 5.2016 5.2016 5.3450 5.3450 5.5262 5.5262 5.6142 5.6142 5.6965 5.6965 5.9253 5.9253 6.0208 6.0208 6.3375 6.3375 6.3550 6.3550 6.6623 6.6623 6.7583 6.7583 6.9379 6.9379 7.1507 7.1507 7.3320 7.3320 7.5229 7.5229 7.7488 7.7488 8.0758 8.0758 9.1724 9.1724 9.5565 9.5565 9.8314 9.8314 9.9811 9.9811 10.1446 10.1446 10.3254 10.3254 10.5365 10.5365 10.7701 10.7701 10.9161 10.9161 11.0077 11.0077 11.1403 11.1403 11.3171 11.3171 11.4645 11.4645 11.7214 11.7214 11.8934 11.8934 12.0841 12.0841 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 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3344-0.0000 ( 17254 PWs) bands (ev): -4.3549 -4.3549 -4.3090 -4.3090 -4.3000 -4.3000 -4.2967 -4.2967 -4.2961 -4.2961 -4.2659 -4.2659 -4.2652 -4.2652 -4.2633 -4.2633 -4.2550 -4.2550 -4.2528 -4.2528 -4.2492 -4.2492 -4.2468 -4.2468 -4.2439 -4.2439 -4.2375 -4.2375 -4.2348 -4.2348 -4.2262 -4.2262 -4.2218 -4.2218 -4.2202 -4.2202 -4.2178 -4.2178 -4.2131 -4.2131 -3.2659 -3.2659 -2.8276 -2.8276 -2.7532 -2.7532 -2.7520 -2.7520 -2.7201 -2.7201 -2.6481 -2.6481 -2.1766 -2.1766 -2.1645 -2.1645 -2.1634 -2.1634 -2.1542 -2.1542 -2.1361 -2.1361 -2.1258 -2.1258 -2.1255 -2.1255 -2.1066 -2.1066 -2.1058 -2.1058 -2.0961 -2.0961 -2.0922 -2.0922 -2.0831 -2.0831 -2.0785 -2.0785 -2.0621 -2.0621 -2.0523 -2.0523 -2.0428 -2.0428 -2.0403 -2.0403 -2.0180 -2.0180 -2.0169 -2.0169 -2.0136 -2.0136 -1.9888 -1.9888 -1.9752 -1.9752 -1.9502 -1.9502 -1.9450 -1.9450 -1.9259 -1.9259 -1.8070 -1.8070 -1.7287 -1.7287 -1.7144 -1.7144 -1.6998 -1.6998 -1.5573 -1.5573 1.1818 1.1818 1.3363 1.3363 1.8812 1.8812 1.9018 1.9018 2.0066 2.0066 2.4252 2.4252 2.8331 2.8331 3.1156 3.1156 3.1201 3.1201 4.0003 4.0003 4.8942 4.8942 5.1848 5.1848 5.2041 5.2041 5.4232 5.4232 5.5402 5.5402 5.5495 5.5495 5.8876 5.8876 6.2741 6.2741 6.4797 6.4797 6.8556 6.8556 6.9240 6.9240 7.0656 7.0656 7.0681 7.0681 7.3748 7.3748 7.3769 7.3769 7.5854 7.5854 7.6711 7.6711 7.8976 7.8976 8.6691 8.6691 9.0706 9.0706 9.1132 9.1132 9.6336 9.6336 10.0004 10.0004 10.2636 10.2636 10.4760 10.4760 10.5330 10.5330 10.7427 10.7427 11.0722 11.0722 11.4011 11.4011 11.4756 11.4756 11.8838 11.8838 11.9638 11.9638 12.0121 12.0121 12.1531 12.1531 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 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3323-0.0000 ( 17262 PWs) bands (ev): -4.3469 -4.3469 -4.3209 -4.3209 -4.3129 -4.3129 -4.2977 -4.2977 -4.2763 -4.2763 -4.2704 -4.2704 -4.2671 -4.2671 -4.2655 -4.2655 -4.2585 -4.2585 -4.2542 -4.2542 -4.2450 -4.2450 -4.2424 -4.2424 -4.2403 -4.2403 -4.2356 -4.2356 -4.2331 -4.2331 -4.2277 -4.2277 -4.2252 -4.2252 -4.2230 -4.2230 -4.2184 -4.2184 -4.2143 -4.2143 -3.2077 -3.2077 -2.8880 -2.8880 -2.8044 -2.8044 -2.7886 -2.7886 -2.7044 -2.7044 -2.5732 -2.5732 -2.1829 -2.1829 -2.1730 -2.1730 -2.1563 -2.1563 -2.1466 -2.1466 -2.1417 -2.1417 -2.1339 -2.1339 -2.1230 -2.1230 -2.1151 -2.1151 -2.1058 -2.1058 -2.0934 -2.0934 -2.0860 -2.0860 -2.0783 -2.0783 -2.0684 -2.0684 -2.0597 -2.0597 -2.0554 -2.0554 -2.0390 -2.0390 -2.0362 -2.0362 -2.0223 -2.0223 -2.0146 -2.0146 -2.0058 -2.0058 -1.9876 -1.9876 -1.9815 -1.9815 -1.9642 -1.9642 -1.9459 -1.9459 -1.9371 -1.9371 -1.8891 -1.8891 -1.8688 -1.8688 -1.7320 -1.7320 -1.6405 -1.6405 -1.2916 -1.2916 1.0317 1.0317 1.4903 1.4903 1.5763 1.5763 2.1504 2.1504 2.2936 2.2936 2.5513 2.5513 2.8552 2.8552 2.9586 2.9586 3.1893 3.1893 3.1999 3.1999 4.7954 4.7954 4.9041 4.9041 5.0678 5.0678 5.5996 5.5996 5.6730 5.6730 5.8631 5.8631 5.9903 5.9903 6.4922 6.4922 6.6636 6.6636 6.7732 6.7732 6.8758 6.8758 6.9648 6.9648 7.1215 7.1215 7.2828 7.2828 7.4496 7.4496 7.6478 7.6478 7.6840 7.6840 8.4576 8.4576 8.6971 8.6971 9.1727 9.1727 9.5515 9.5515 9.6879 9.6879 9.8455 9.8455 10.0842 10.0842 10.3509 10.3509 10.5621 10.5621 10.8228 10.8228 11.0704 11.0704 11.2799 11.2799 11.4190 11.4190 11.5333 11.5333 11.6346 11.6346 11.7202 11.7202 12.0255 12.0255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3323 0.4707 ( 17278 PWs) bands (ev): -4.3450 -4.3450 -4.3287 -4.3287 -4.3095 -4.3095 -4.2921 -4.2921 -4.2820 -4.2820 -4.2697 -4.2697 -4.2650 -4.2650 -4.2590 -4.2590 -4.2575 -4.2575 -4.2539 -4.2539 -4.2477 -4.2477 -4.2458 -4.2458 -4.2430 -4.2430 -4.2366 -4.2366 -4.2328 -4.2328 -4.2278 -4.2278 -4.2241 -4.2241 -4.2205 -4.2205 -4.2188 -4.2188 -4.2150 -4.2150 -3.0783 -3.0783 -3.0088 -3.0088 -2.7899 -2.7899 -2.7480 -2.7480 -2.7106 -2.7106 -2.6058 -2.6058 -2.1783 -2.1783 -2.1618 -2.1618 -2.1529 -2.1529 -2.1441 -2.1441 -2.1380 -2.1380 -2.1334 -2.1334 -2.1190 -2.1190 -2.1179 -2.1179 -2.1006 -2.1006 -2.0926 -2.0926 -2.0895 -2.0895 -2.0813 -2.0813 -2.0730 -2.0730 -2.0671 -2.0671 -2.0580 -2.0580 -2.0524 -2.0524 -2.0443 -2.0443 -2.0277 -2.0277 -2.0186 -2.0186 -2.0021 -2.0021 -1.9872 -1.9872 -1.9786 -1.9786 -1.9661 -1.9661 -1.9464 -1.9464 -1.9376 -1.9376 -1.9287 -1.9287 -1.8891 -1.8891 -1.6466 -1.6466 -1.6270 -1.6270 -1.4326 -1.4326 1.0632 1.0632 1.4109 1.4109 1.6083 1.6083 2.0951 2.0951 2.2797 2.2797 2.5488 2.5488 2.6105 2.6105 3.1562 3.1562 3.4465 3.4465 3.9378 3.9378 4.9455 4.9455 5.2950 5.2950 5.4138 5.4138 5.4871 5.4871 5.5911 5.5911 5.7907 5.7907 5.8301 5.8301 5.8850 5.8850 5.9403 5.9403 6.2011 6.2011 6.4655 6.4655 6.6272 6.6272 6.9648 6.9648 7.1962 7.1962 7.2966 7.2966 7.5753 7.5753 7.9111 7.9111 8.5186 8.5186 8.9168 8.9168 9.4029 9.4029 9.7067 9.7067 10.2195 10.2195 10.2957 10.2957 10.4457 10.4457 10.6220 10.6220 10.7768 10.7768 10.9067 10.9067 11.0216 11.0216 11.0899 11.0899 11.3530 11.3530 11.5073 11.5073 11.6560 11.6560 11.9347 11.9347 12.1565 12.1565 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 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.8258 ev ! total energy = -1336.30699518 Ry Harris-Foulkes estimate = -1336.30699518 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -301.58154129 Ry hartree contribution = 267.64198540 Ry xc contribution = -421.31070490 Ry ewald contribution = -881.05631947 Ry smearing contrib. (-TS) = -0.00041492 Ry convergence has been achieved in 83 iterations Writing output data file Tl5Te3.save init_run : 8.85s CPU 9.07s WALL ( 1 calls) electrons : 1839.04s CPU 1848.45s WALL ( 1 calls) Called by init_run: wfcinit : 8.10s CPU 8.16s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 1559.60s CPU 1567.39s WALL ( 84 calls) sum_band : 256.54s CPU 258.10s WALL ( 84 calls) v_of_rho : 1.79s CPU 1.80s WALL ( 84 calls) v_h : 0.19s CPU 0.18s WALL ( 84 calls) v_xc : 1.60s CPU 1.62s WALL ( 84 calls) newd : 17.36s CPU 17.47s WALL ( 84 calls) mix_rho : 2.28s CPU 2.29s WALL ( 84 calls) Called by c_bands: init_us_2 : 3.46s CPU 3.45s WALL ( 1690 calls) cegterg : 1521.90s CPU 1529.24s WALL ( 840 calls) Called by sum_band: sum_band:bec : 18.42s CPU 18.41s WALL ( 840 calls) addusdens : 6.71s CPU 6.70s WALL ( 84 calls) Called by *egterg: h_psi : 1010.67s CPU 1017.44s WALL ( 2885 calls) s_psi : 91.19s CPU 91.12s WALL ( 2885 calls) g_psi : 0.74s CPU 0.72s WALL ( 2035 calls) cdiaghg : 293.02s CPU 293.77s WALL ( 2865 calls) cegterg:over : 50.15s CPU 50.14s WALL ( 2035 calls) cegterg:upda : 29.93s CPU 29.97s WALL ( 2035 calls) cegterg:last : 15.49s CPU 15.44s WALL ( 848 calls) cdiaghg:chol : 10.51s CPU 10.47s WALL ( 2865 calls) cdiaghg:inve : 8.55s CPU 8.58s WALL ( 2865 calls) cdiaghg:para : 23.33s CPU 23.66s WALL ( 5730 calls) Called by h_psi: h_psi:vloc : 855.89s CPU 862.51s WALL ( 2885 calls) h_psi:vnl : 153.04s CPU 153.17s WALL ( 2885 calls) add_vuspsi : 67.22s CPU 67.16s WALL ( 2885 calls) General routines calbec : 124.14s CPU 124.45s WALL ( 3725 calls) fft : 6.05s CPU 6.08s WALL ( 2598 calls) ffts : 1.04s CPU 1.02s WALL ( 672 calls) fftw : 1015.57s CPU 1023.30s WALL ( 1899556 calls) interpolate : 2.58s CPU 2.59s WALL ( 672 calls) Parallel routines fft_scatter : 854.54s CPU 860.24s WALL ( 1902826 calls) PWSCF : 31m 2.24s CPU 31m14.03s WALL This run was terminated on: 10: 0:32 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=