Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:24:35 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 156 149 40 8798 8149 1158 Max 157 150 41 8803 8162 1163 Sum 5621 5369 1457 316777 293627 41755 bravais-lattice index = 14 lattice parameter (alat) = 12.7655 a.u. unit-cell volume = 2080.2290 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 156.00 number of Kohn-Sham states= 188 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.765477 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Li 3.00 6.94100 Li( 1.00) B 3.00 10.81100 B( 1.00) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops. (no inversion) found ( 9 have fractional translation) (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 316777 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 293627 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.97 Mb ( 2080, 188) NL pseudopotentials 9.14 Mb ( 1040, 576) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.07 Mb ( 8800) G-vector shells 0.01 Mb ( 1283) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 23.87 Mb ( 2080, 752) Each subspace H/S matrix 0.54 Mb ( 188, 188) Each matrix 3.30 Mb ( 576, 2, 188) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 155.95992, renormalised to 156.00000 Starting wfc are 328 randomized atomic wfcs total cpu time spent up to now is 19.8 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 58.6 secs total energy = -925.64347054 Ry Harris-Foulkes estimate = -927.89569704 Ry estimated scf accuracy < 3.05895602 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 2.7 total cpu time spent up to now is 98.2 secs total energy = -926.42551738 Ry Harris-Foulkes estimate = -928.22532087 Ry estimated scf accuracy < 3.76852617 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 2.0 total cpu time spent up to now is 132.4 secs total energy = -927.10574271 Ry Harris-Foulkes estimate = -927.11675242 Ry estimated scf accuracy < 0.02351023 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.51E-05, avg # of iterations = 10.7 total cpu time spent up to now is 201.1 secs total energy = -927.13933010 Ry Harris-Foulkes estimate = -927.14544960 Ry estimated scf accuracy < 0.01653549 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 2.8 total cpu time spent up to now is 230.7 secs total energy = -927.14005651 Ry Harris-Foulkes estimate = -927.14117875 Ry estimated scf accuracy < 0.00223474 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-06, avg # of iterations = 5.5 total cpu time spent up to now is 283.3 secs total energy = -927.14096835 Ry Harris-Foulkes estimate = -927.14109961 Ry estimated scf accuracy < 0.00028063 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-07, avg # of iterations = 2.0 total cpu time spent up to now is 318.5 secs total energy = -927.14103191 Ry Harris-Foulkes estimate = -927.14103294 Ry estimated scf accuracy < 0.00000207 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 4.0 total cpu time spent up to now is 375.8 secs total energy = -927.14103539 Ry Harris-Foulkes estimate = -927.14103567 Ry estimated scf accuracy < 0.00000093 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-10, avg # of iterations = 2.0 total cpu time spent up to now is 405.9 secs total energy = -927.14103542 Ry Harris-Foulkes estimate = -927.14103550 Ry estimated scf accuracy < 0.00000027 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 1.0 total cpu time spent up to now is 433.9 secs total energy = -927.14103538 Ry Harris-Foulkes estimate = -927.14103543 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-11, avg # of iterations = 3.0 total cpu time spent up to now is 474.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 36785 PWs) bands (ev): -33.4445 -33.4445 -33.4284 -33.4284 -33.4284 -33.4284 -33.4283 -33.4283 -33.4131 -33.4131 -33.4131 -33.4131 -33.4130 -33.4130 -33.3975 -33.3975 0.5616 0.5616 2.7908 2.7908 2.7908 2.7908 2.8110 2.8110 4.3184 4.3184 4.4518 4.4518 4.4518 4.4518 5.7422 5.7422 5.7422 5.7422 5.8035 5.8035 6.0536 6.0536 6.0536 6.0536 6.1028 6.1028 6.6532 6.6532 6.6532 6.6532 6.7357 6.7357 6.7357 6.7357 6.8068 6.8068 7.1512 7.1512 7.1512 7.1512 7.2814 7.2814 7.2899 7.2899 7.2899 7.2899 7.4136 7.4136 7.6643 7.6643 7.6736 7.6736 7.7352 7.7352 7.7352 7.7352 7.9463 7.9463 7.9463 7.9463 7.9627 7.9627 8.1126 8.1126 8.1416 8.1416 8.1416 8.1416 8.1609 8.1609 8.4064 8.4064 8.4064 8.4064 8.6405 8.6405 8.7056 8.7056 8.9879 8.9879 8.9879 8.9879 9.0950 9.0950 9.1778 9.1778 9.1778 9.1778 9.3848 9.3848 9.3848 9.3848 9.4137 9.4137 9.5318 9.5318 9.6034 9.6034 9.6034 9.6034 9.8647 9.8647 9.8647 9.8647 10.0538 10.0538 10.0791 10.0791 10.0791 10.0791 10.1357 10.1357 10.2102 10.2102 10.3298 10.3298 10.3298 10.3298 10.6520 10.6520 10.6520 10.6520 10.6603 10.6603 10.8733 10.8733 10.8733 10.8733 11.3131 11.3131 11.4848 11.4848 11.6450 11.6450 11.6450 11.6450 11.7258 11.7258 11.7258 11.7258 12.2571 12.2571 12.4798 12.4798 12.4798 12.4798 12.5561 12.5561 13.5610 13.5610 13.5610 13.5610 13.6571 13.6571 14.6014 14.6014 14.6014 14.6014 14.6492 14.6492 15.7615 15.7615 16.0046 16.0046 16.0046 16.0046 17.1821 17.1821 17.3109 17.3109 17.3109 17.3109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 36729 PWs) bands (ev): -33.4432 -33.4432 -33.4343 -33.4343 -33.4272 -33.4272 -33.4225 -33.4225 -33.4190 -33.4189 -33.4142 -33.4142 -33.4071 -33.4071 -33.3987 -33.3987 0.7499 0.7501 2.0626 2.0631 2.8804 2.8974 3.1033 3.1364 4.0225 4.1461 4.1892 4.2993 5.0530 5.0846 5.4723 5.5319 5.6692 5.8660 5.8969 5.9361 5.9700 6.1181 6.1353 6.1598 6.1780 6.2603 6.5797 6.5940 6.6321 6.7091 6.7482 6.7691 6.8193 6.8583 6.8741 7.1184 7.1252 7.1448 7.1517 7.2180 7.2271 7.3004 7.3272 7.3300 7.3519 7.4220 7.4334 7.4548 7.5486 7.5868 7.6398 7.6994 7.7203 7.7366 7.7645 7.7898 7.8175 7.8331 7.8388 7.8789 7.8946 7.9148 8.0326 8.0436 8.0584 8.0740 8.1332 8.1420 8.1591 8.3405 8.3714 8.4475 8.5057 8.5807 8.6171 8.6282 8.6653 8.7570 8.7608 8.8426 8.8447 8.9297 9.0928 9.1068 9.1625 9.1669 9.1685 9.3032 9.3146 9.3159 9.3392 9.3729 9.4269 9.4449 9.4479 9.6468 9.6477 9.7444 9.7759 9.7760 9.7844 9.8587 9.8703 9.9142 9.9314 10.0053 10.0198 10.1044 10.1218 10.1225 10.1419 10.1569 10.1659 10.2643 10.2848 10.3089 10.3678 10.4579 10.5016 10.5039 10.6115 10.6249 10.6850 10.7388 10.7789 10.7923 10.7997 10.8931 10.9963 11.2092 11.2263 11.2808 11.3624 11.3784 11.5500 11.6352 11.6531 11.6653 11.8038 11.8151 11.9333 12.0021 12.1739 12.3024 12.8567 12.8881 12.8951 12.9707 13.2349 13.3319 13.8761 13.9118 14.0883 14.1162 14.1693 14.2790 14.6678 14.6914 15.0681 15.2047 15.9654 16.0497 16.0680 16.1933 16.4407 16.5343 16.6282 16.6952 17.3071 17.3484 17.5083 17.5091 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 0.9999 0.9999 0.5906 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 36634 PWs) bands (ev): -33.4396 -33.4396 -33.4395 -33.4395 -33.4239 -33.4239 -33.4239 -33.4239 -33.4176 -33.4176 -33.4175 -33.4175 -33.4021 -33.4021 -33.4021 -33.4021 1.2859 1.2859 1.2869 1.2869 3.0584 3.0584 3.0888 3.0888 4.0051 4.0051 4.1351 4.1351 5.2972 5.2972 5.3016 5.3016 5.9082 5.9082 6.0687 6.0687 6.1654 6.1654 6.1984 6.1984 6.3013 6.3013 6.5531 6.5531 6.6901 6.6901 6.7696 6.7696 6.8817 6.8817 6.8822 6.8822 7.1833 7.1833 7.2287 7.2287 7.3699 7.3699 7.4244 7.4244 7.4257 7.4257 7.5203 7.5203 7.5256 7.5256 7.5867 7.5867 7.6509 7.6509 7.6846 7.6846 7.6952 7.6952 7.8162 7.8162 7.9067 7.9067 8.1762 8.1762 8.1924 8.1924 8.2067 8.2067 8.3011 8.3011 8.3928 8.3928 8.4799 8.4799 8.6586 8.6586 8.7687 8.7687 8.7953 8.7953 8.8321 8.8321 9.0293 9.0293 9.0545 9.0545 9.1090 9.1090 9.1104 9.1104 9.2418 9.2418 9.4091 9.4091 9.4404 9.4404 9.6830 9.6830 9.7687 9.7687 9.8435 9.8435 9.8941 9.8941 10.0283 10.0283 10.0927 10.0927 10.1164 10.1164 10.2273 10.2273 10.2493 10.2493 10.3046 10.3046 10.4232 10.4232 10.4775 10.4775 10.6108 10.6108 10.6611 10.6611 10.6720 10.6720 10.9275 10.9275 11.1978 11.1978 11.2341 11.2341 11.2835 11.2835 11.3980 11.3980 11.6990 11.6990 11.8577 11.8577 11.9522 11.9522 11.9773 11.9773 12.6528 12.6528 12.7799 12.7799 13.6819 13.6819 13.8614 13.8614 14.5671 14.5671 14.5806 14.5806 14.8196 14.8196 14.8569 14.8569 16.3410 16.3410 16.4184 16.4184 16.4330 16.4330 16.4853 16.4853 17.4651 17.4651 17.4802 17.4802 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 0.9973 0.9973 0.2651 0.2651 0.0539 0.0539 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 36765 PWs) bands (ev): -33.4420 -33.4420 -33.4354 -33.4354 -33.4285 -33.4285 -33.4223 -33.4223 -33.4192 -33.4192 -33.4130 -33.4130 -33.4061 -33.4061 -33.3998 -33.3998 0.9256 0.9258 1.9776 1.9812 2.5336 2.5363 2.9626 2.9785 4.2032 4.2389 4.6698 4.6840 4.9997 5.1028 5.4604 5.5186 5.5778 5.6560 5.8188 5.9041 6.0612 6.0650 6.1673 6.2116 6.3909 6.4681 6.5254 6.5289 6.6247 6.6831 6.8061 6.8433 6.8841 6.9041 7.0172 7.0448 7.1048 7.1263 7.2088 7.2579 7.2691 7.2854 7.3224 7.3271 7.3834 7.3891 7.4512 7.4538 7.5181 7.5629 7.5837 7.5912 7.5987 7.6649 7.7038 7.7215 7.8261 7.8365 7.8464 7.8517 7.9041 7.9282 7.9895 7.9945 8.1314 8.1513 8.1535 8.1759 8.2083 8.2503 8.3037 8.3328 8.4925 8.4952 8.5539 8.5907 8.6116 8.7028 8.7558 8.7829 8.9156 8.9681 9.0671 9.0695 9.1520 9.1705 9.2450 9.2862 9.2868 9.3238 9.4065 9.4716 9.4824 9.5110 9.5344 9.5550 9.6127 9.6195 9.7095 9.7131 9.7551 9.8329 9.8623 9.8798 9.9036 9.9931 9.9931 10.0785 10.1083 10.1100 10.1317 10.2182 10.2487 10.2792 10.3234 10.3323 10.3719 10.4877 10.5265 10.5423 10.5865 10.6013 10.6848 10.7548 10.8228 10.8505 10.8604 10.9643 11.0738 11.1181 11.1202 11.1605 11.2671 11.2966 11.4277 11.5370 11.7681 11.7778 11.9400 11.9434 12.0255 12.0906 12.2456 12.3491 12.5032 12.5513 12.8609 12.9265 13.1341 13.1888 13.6992 13.7265 14.2017 14.3224 14.5871 14.6111 14.8766 14.9410 15.6845 15.6851 15.7466 15.9439 16.4022 16.4790 16.5108 16.5209 17.0841 17.0925 17.1538 17.1735 17.2890 17.3199 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 0.4692 0.4074 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 36730 PWs) bands (ev): -33.4389 -33.4389 -33.4389 -33.4389 -33.4265 -33.4265 -33.4265 -33.4265 -33.4150 -33.4150 -33.4150 -33.4150 -33.4027 -33.4027 -33.4027 -33.4027 1.4119 1.4119 1.4184 1.4184 2.6301 2.6301 2.6581 2.6581 4.4880 4.4880 4.6234 4.6234 5.3186 5.3186 5.3471 5.3471 5.7083 5.7083 5.8439 5.8439 6.0719 6.0719 6.1606 6.1606 6.4400 6.4400 6.4955 6.4955 6.7754 6.7754 6.8443 6.8443 6.9495 6.9495 7.0658 7.0658 7.1077 7.1077 7.1530 7.1530 7.3339 7.3339 7.3703 7.3703 7.4228 7.4228 7.4445 7.4445 7.5185 7.5185 7.5642 7.5642 7.6355 7.6355 7.6449 7.6449 7.6985 7.6985 7.8376 7.8376 7.8660 7.8660 7.9756 7.9756 8.0088 8.0088 8.1178 8.1178 8.2814 8.2814 8.3103 8.3103 8.5166 8.5166 8.6868 8.6868 8.6939 8.6939 8.8401 8.8401 8.9194 8.9194 9.0139 9.0139 9.0785 9.0785 9.1904 9.1904 9.2600 9.2600 9.3578 9.3578 9.4222 9.4222 9.4967 9.4967 9.6069 9.6069 9.6853 9.6853 9.7910 9.7910 9.8960 9.8960 10.0206 10.0206 10.0362 10.0362 10.1444 10.1444 10.2289 10.2289 10.3599 10.3599 10.3935 10.3935 10.4457 10.4457 10.4883 10.4883 10.5753 10.5753 10.7482 10.7482 10.8593 10.8593 10.9988 10.9988 11.1019 11.1019 11.2172 11.2172 11.2739 11.2739 11.3658 11.3658 11.6888 11.6888 11.7930 11.7930 12.0417 12.0417 12.1057 12.1057 12.6523 12.6523 12.7374 12.7374 13.4773 13.4773 13.5955 13.5955 14.5690 14.5690 14.6517 14.6517 15.3820 15.3820 15.4686 15.4686 16.0610 16.0610 16.2103 16.2103 16.8850 16.8850 16.9604 16.9604 17.2230 17.2230 17.2648 17.2648 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.5000 ( 36708 PWs) bands (ev): -33.4380 -33.4380 -33.4380 -33.4380 -33.4286 -33.4286 -33.4286 -33.4286 -33.4130 -33.4130 -33.4130 -33.4130 -33.4035 -33.4035 -33.4035 -33.4035 1.6260 1.6260 1.6260 1.6260 2.2453 2.2453 2.2453 2.2453 5.1575 5.1575 5.1575 5.1575 5.2844 5.2844 5.2844 5.2844 5.5114 5.5114 5.5114 5.5114 5.9309 5.9309 5.9309 5.9309 6.6226 6.6226 6.6226 6.6226 6.7709 6.7709 6.7709 6.7709 7.0812 7.0812 7.0812 7.0812 7.1200 7.1200 7.1200 7.1200 7.3551 7.3551 7.3551 7.3551 7.3817 7.3817 7.3817 7.3817 7.5537 7.5537 7.5537 7.5537 7.6225 7.6225 7.6225 7.6225 7.7220 7.7220 7.7220 7.7220 7.8761 7.8761 7.8761 7.8761 7.9835 7.9835 7.9835 7.9835 8.0755 8.0755 8.0755 8.0755 8.6663 8.6663 8.6663 8.6663 8.7700 8.7700 8.7700 8.7700 8.9883 8.9883 8.9883 8.9883 9.2100 9.2100 9.2100 9.2100 9.3870 9.3870 9.3870 9.3870 9.5125 9.5125 9.5125 9.5125 9.6524 9.6524 9.6524 9.6524 9.8489 9.8489 9.8489 9.8489 10.0223 10.0223 10.0223 10.0223 10.2543 10.2543 10.2543 10.2543 10.3445 10.3445 10.3445 10.3445 10.5801 10.5801 10.5801 10.5801 10.6747 10.6747 10.6747 10.6747 11.0017 11.0017 11.0017 11.0017 11.0664 11.0664 11.0664 11.0664 11.3448 11.3448 11.3448 11.3448 11.6040 11.6040 11.6040 11.6040 11.7306 11.7306 11.7306 11.7306 13.3853 13.3853 13.3853 13.3853 13.6656 13.6656 13.6656 13.6656 14.2484 14.2484 14.2484 14.2484 15.3180 15.3180 15.3180 15.3180 16.4462 16.4462 16.4462 16.4462 17.1927 17.1927 17.1927 17.1927 17.4963 17.4963 17.4963 17.4963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 36717 PWs) bands (ev): -33.4409 -33.4409 -33.4356 -33.4356 -33.4298 -33.4298 -33.4248 -33.4248 -33.4168 -33.4167 -33.4118 -33.4118 -33.4059 -33.4058 -33.4008 -33.4008 1.0869 1.0874 1.9514 1.9623 2.3744 2.3890 2.6739 2.6862 4.6165 4.6789 4.6975 4.8362 4.8693 5.0673 5.4440 5.4694 5.7504 5.7803 5.8502 5.9301 5.9401 5.9895 6.2060 6.2742 6.2806 6.3503 6.5456 6.5834 6.7091 6.7646 6.7712 6.8231 6.9243 6.9337 6.9589 7.0212 7.0756 7.1517 7.1712 7.1773 7.2231 7.2451 7.3031 7.3191 7.3527 7.4005 7.4077 7.4505 7.5004 7.5172 7.5310 7.5716 7.5947 7.6070 7.7020 7.7175 7.7516 7.7698 7.8012 7.8214 7.9228 7.9540 7.9618 8.0014 8.0148 8.0500 8.0712 8.0929 8.2445 8.2745 8.3489 8.3536 8.4198 8.5325 8.5829 8.6036 8.6906 8.6946 8.7503 8.8482 8.9130 8.9219 8.9976 9.0003 9.1626 9.1994 9.2026 9.2874 9.3171 9.3783 9.3973 9.4206 9.4396 9.4431 9.5499 9.5746 9.5988 9.6572 9.7001 9.7203 9.7224 9.8485 9.8743 9.8840 9.9444 9.9459 10.0136 10.0610 10.0834 10.1071 10.1368 10.1869 10.3163 10.3321 10.3583 10.3932 10.4249 10.4391 10.5523 10.5770 10.6474 10.6760 10.7381 10.7463 10.8445 10.8474 10.8861 11.0018 11.0618 11.0839 11.2932 11.2963 11.3106 11.4204 11.4459 11.4750 11.5314 11.5961 11.6525 11.6816 12.1193 12.1473 12.4311 12.5960 12.6167 12.8663 13.1051 13.1692 13.3474 13.4300 13.4654 13.5509 13.9991 14.0693 14.6503 14.7044 15.2973 15.3702 15.4657 15.5253 15.8461 15.8707 16.2748 16.4605 16.6660 16.6780 16.8986 16.9602 17.1462 17.1766 17.2980 17.3142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 36702 PWs) bands (ev): -33.4381 -33.4381 -33.4381 -33.4381 -33.4285 -33.4285 -33.4285 -33.4285 -33.4131 -33.4131 -33.4130 -33.4130 -33.4035 -33.4035 -33.4035 -33.4035 1.5227 1.5227 1.5311 1.5311 2.4120 2.4120 2.4358 2.4358 4.7198 4.7198 4.8473 4.8473 5.3786 5.3786 5.4617 5.4617 5.5771 5.5771 5.7253 5.7253 6.1677 6.1677 6.2755 6.2755 6.3961 6.3961 6.4863 6.4863 6.7292 6.7292 6.7497 6.7497 6.9266 6.9266 7.0316 7.0316 7.0778 7.0778 7.1188 7.1188 7.1796 7.1796 7.2901 7.2901 7.3849 7.3849 7.4280 7.4280 7.4721 7.4721 7.5172 7.5172 7.6105 7.6105 7.6509 7.6509 7.6985 7.6985 7.7598 7.7598 7.8500 7.8500 7.9266 7.9266 8.0304 8.0304 8.1747 8.1747 8.2048 8.2048 8.3122 8.3122 8.4423 8.4423 8.5964 8.5964 8.7372 8.7372 8.8558 8.8558 8.9328 8.9328 9.0215 9.0215 9.0729 9.0729 9.1966 9.1966 9.3074 9.3074 9.3940 9.3940 9.4457 9.4457 9.5996 9.5996 9.6336 9.6336 9.7516 9.7516 9.8271 9.8271 9.8328 9.8328 9.9320 9.9320 9.9693 9.9693 10.1414 10.1414 10.2552 10.2552 10.3468 10.3468 10.4471 10.4471 10.5349 10.5349 10.5940 10.5940 10.6328 10.6328 10.7535 10.7535 10.8391 10.8391 10.9392 10.9392 11.1668 11.1668 11.2351 11.2351 11.2889 11.2889 11.3748 11.3748 11.7107 11.7107 11.8325 11.8325 12.1569 12.1569 12.2281 12.2281 12.8417 12.8417 12.9182 12.9182 13.7366 13.7366 13.8697 13.8697 14.3384 14.3384 14.5424 14.5424 15.2956 15.2956 15.4606 15.4606 16.1125 16.1125 16.2824 16.2824 16.6375 16.6375 16.7054 16.7054 16.9768 16.9768 17.0861 17.0861 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 36688 PWs) bands (ev): -33.4370 -33.4370 -33.4370 -33.4370 -33.4305 -33.4305 -33.4305 -33.4305 -33.4111 -33.4111 -33.4111 -33.4111 -33.4046 -33.4046 -33.4046 -33.4046 1.7091 1.7091 1.7151 1.7151 2.1426 2.1426 2.1528 2.1528 5.0565 5.0565 5.1292 5.1292 5.2947 5.2947 5.3218 5.3218 5.7495 5.7495 5.7974 5.7974 6.0089 6.0089 6.0453 6.0453 6.5174 6.5174 6.5439 6.5439 6.7667 6.7667 6.7724 6.7724 6.8832 6.8832 6.9013 6.9013 7.0269 7.0269 7.1147 7.1147 7.1355 7.1355 7.1634 7.1634 7.3213 7.3213 7.3591 7.3591 7.4715 7.4715 7.5470 7.5470 7.5839 7.5839 7.6715 7.6715 7.7599 7.7599 7.7703 7.7703 7.7832 7.7832 7.7968 7.7968 7.9937 7.9937 8.1005 8.1005 8.1195 8.1195 8.1890 8.1890 8.4653 8.4653 8.5771 8.5771 8.6803 8.6803 8.8121 8.8121 8.9705 8.9705 9.0848 9.0848 9.2311 9.2311 9.2411 9.2411 9.3721 9.3721 9.4075 9.4075 9.5004 9.5004 9.5901 9.5901 9.6151 9.6151 9.6919 9.6919 9.8322 9.8322 9.8972 9.8972 9.9244 9.9244 10.0679 10.0679 10.2245 10.2245 10.2592 10.2592 10.3072 10.3072 10.3270 10.3270 10.4327 10.4327 10.6038 10.6038 10.6884 10.6884 10.8809 10.8809 10.9911 10.9911 11.0108 11.0108 11.0870 11.0870 11.1340 11.1340 11.3300 11.3300 11.3990 11.3990 11.7667 11.7667 11.8591 11.8591 12.1606 12.1606 12.2926 12.2926 13.0850 13.0850 13.4377 13.4377 13.9952 13.9952 14.1372 14.1372 14.2519 14.2519 14.3644 14.3644 15.2823 15.2823 15.3145 15.3145 16.0688 16.0688 16.0813 16.0813 16.3181 16.3181 16.4712 16.4712 16.8778 16.8778 16.9446 16.9446 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 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 36816 PWs) bands (ev): -33.4341 -33.4341 -33.4341 -33.4341 -33.4341 -33.4341 -33.4341 -33.4341 -33.4075 -33.4075 -33.4075 -33.4075 -33.4075 -33.4075 -33.4074 -33.4074 1.9190 1.9190 1.9190 1.9190 1.9190 1.9190 1.9417 1.9417 5.0893 5.0893 5.2183 5.2183 5.2183 5.2183 5.2183 5.2183 6.1057 6.1057 6.1494 6.1494 6.1494 6.1494 6.1494 6.1494 6.4810 6.4810 6.4810 6.4810 6.4810 6.4810 6.5497 6.5497 6.8327 6.8327 6.8434 6.8434 6.8434 6.8434 6.8434 6.8434 7.1817 7.1817 7.1817 7.1817 7.1817 7.1817 7.2741 7.2741 7.4305 7.4305 7.5979 7.5979 7.5979 7.5979 7.5979 7.5979 7.8358 7.8358 7.8528 7.8528 7.8528 7.8528 7.8528 7.8528 8.0943 8.0943 8.0943 8.0943 8.0943 8.0943 8.1753 8.1753 8.2976 8.2976 8.2976 8.2976 8.2976 8.2976 8.8512 8.8512 9.1406 9.1406 9.2349 9.2349 9.2349 9.2349 9.2349 9.2349 9.3400 9.3400 9.6210 9.6210 9.6210 9.6210 9.6210 9.6210 9.6235 9.6235 9.7747 9.7747 9.7747 9.7747 9.7747 9.7747 9.9505 9.9505 9.9505 9.9505 9.9505 9.9505 10.1281 10.1281 10.3323 10.3323 10.4300 10.4300 10.4300 10.4300 10.4300 10.4300 10.8837 10.8837 10.8837 10.8837 10.8837 10.8837 10.9844 10.9844 11.4909 11.4909 11.4909 11.4909 11.4909 11.4909 11.5441 11.5441 12.0945 12.0945 12.0945 12.0945 12.0945 12.0945 12.2150 12.2150 13.4073 13.4073 14.0073 14.0073 14.0073 14.0073 14.0073 14.0073 14.9782 14.9782 14.9782 14.9782 14.9782 14.9782 15.1276 15.1276 15.5635 15.5635 15.5635 15.5635 15.5635 15.5635 15.8416 15.8416 16.7491 16.7491 16.9454 16.9454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2500 ( 36730 PWs) bands (ev): -33.4389 -33.4389 -33.4389 -33.4389 -33.4265 -33.4265 -33.4265 -33.4265 -33.4150 -33.4150 -33.4150 -33.4150 -33.4027 -33.4027 -33.4027 -33.4027 1.4119 1.4119 1.4184 1.4184 2.6301 2.6301 2.6581 2.6581 4.4880 4.4880 4.6234 4.6234 5.3186 5.3186 5.3471 5.3471 5.7083 5.7083 5.8439 5.8439 6.0719 6.0719 6.1606 6.1606 6.4400 6.4400 6.4955 6.4955 6.7754 6.7754 6.8443 6.8443 6.9495 6.9495 7.0658 7.0658 7.1077 7.1077 7.1530 7.1530 7.3339 7.3339 7.3703 7.3703 7.4228 7.4228 7.4445 7.4445 7.5185 7.5185 7.5642 7.5642 7.6355 7.6355 7.6449 7.6449 7.6985 7.6985 7.8376 7.8376 7.8660 7.8660 7.9756 7.9756 8.0088 8.0088 8.1178 8.1178 8.2814 8.2814 8.3103 8.3103 8.5166 8.5166 8.6868 8.6868 8.6939 8.6939 8.8401 8.8401 8.9194 8.9194 9.0139 9.0139 9.0785 9.0785 9.1904 9.1904 9.2600 9.2600 9.3578 9.3578 9.4222 9.4222 9.4967 9.4967 9.6069 9.6069 9.6853 9.6853 9.7910 9.7910 9.8960 9.8960 10.0206 10.0206 10.0362 10.0362 10.1444 10.1444 10.2289 10.2289 10.3599 10.3599 10.3935 10.3935 10.4457 10.4457 10.4883 10.4883 10.5753 10.5753 10.7482 10.7482 10.8593 10.8593 10.9988 10.9988 11.1019 11.1019 11.2172 11.2172 11.2739 11.2739 11.3658 11.3658 11.6888 11.6888 11.7930 11.7930 12.0417 12.0417 12.1057 12.1057 12.6523 12.6523 12.7374 12.7374 13.4773 13.4773 13.5955 13.5955 14.5690 14.5690 14.6517 14.6517 15.3820 15.3820 15.4686 15.4686 16.0610 16.0610 16.2103 16.2103 16.8850 16.8850 16.9604 16.9604 17.2230 17.2230 17.2648 17.2648 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.9383 ev ! total energy = -927.14103541 Ry Harris-Foulkes estimate = -927.14103542 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 21.30134330 Ry hartree contribution = 121.38881555 Ry xc contribution = -326.17718110 Ry ewald contribution = -743.65360344 Ry smearing contrib. (-TS) = -0.00040971 Ry convergence has been achieved in 11 iterations Writing output data file Li2BPt3.save init_run : 24.64s CPU 18.12s WALL ( 1 calls) electrons : 614.72s CPU 454.89s WALL ( 1 calls) Called by init_run: wfcinit : 22.62s CPU 16.89s WALL ( 1 calls) potinit : 0.25s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 476.55s CPU 381.96s WALL ( 11 calls) sum_band : 127.92s CPU 66.79s WALL ( 11 calls) v_of_rho : 0.48s CPU 0.25s WALL ( 12 calls) v_h : 0.05s CPU 0.02s WALL ( 12 calls) v_xc : 0.44s CPU 0.23s WALL ( 12 calls) newd : 9.60s CPU 5.73s WALL ( 12 calls) mix_rho : 0.52s CPU 0.28s WALL ( 11 calls) Called by c_bands: init_us_2 : 3.24s CPU 1.72s WALL ( 253 calls) cegterg : 441.15s CPU 363.61s WALL ( 121 calls) Called by sum_band: sum_band:bec : 6.90s CPU 3.50s WALL ( 121 calls) addusdens : 4.60s CPU 3.16s WALL ( 11 calls) Called by *egterg: h_psi : 303.46s CPU 225.15s WALL ( 561 calls) s_psi : 37.09s CPU 37.00s WALL ( 561 calls) g_psi : 0.98s CPU 0.99s WALL ( 429 calls) cdiaghg : 36.85s CPU 37.42s WALL ( 550 calls) cegterg:over : 25.65s CPU 25.65s WALL ( 429 calls) cegterg:upda : 24.12s CPU 24.55s WALL ( 429 calls) cegterg:last : 12.20s CPU 12.22s WALL ( 143 calls) cdiaghg:chol : 2.48s CPU 2.50s WALL ( 550 calls) cdiaghg:inve : 1.75s CPU 1.82s WALL ( 550 calls) cdiaghg:para : 3.54s CPU 3.51s WALL ( 1100 calls) Called by h_psi: h_psi:vloc : 246.08s CPU 168.20s WALL ( 561 calls) h_psi:vnl : 54.78s CPU 54.87s WALL ( 561 calls) add_vuspsi : 27.30s CPU 27.46s WALL ( 561 calls) General routines calbec : 53.19s CPU 40.46s WALL ( 682 calls) fft : 1.18s CPU 0.61s WALL ( 356 calls) ffts : 0.39s CPU 0.20s WALL ( 92 calls) fftw : 316.91s CPU 200.57s WALL ( 329040 calls) interpolate : 0.65s CPU 0.33s WALL ( 92 calls) Parallel routines fft_scatter : 63.87s CPU 52.06s WALL ( 329488 calls) PWSCF : 10m51.17s CPU 8m 7.95s WALL This run was terminated on: 0:32:43 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=