Program PWSCF v.5.4.0 starts on 20Mar2017 at 20:32:54 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 30 8 4163 1068 160 Max 76 31 9 4168 1091 167 Sum 5417 2209 621 299939 77605 11753 bravais-lattice index = 14 lattice parameter (alat) = 12.5346 a.u. unit-cell volume = 1969.3663 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 44.0000 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)= 12.534552 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Pt 10.00 195.08400 Pt( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops. (no inversion) found ( 9 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 ) ( 0.0000000 ) ( 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: 299939 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 77605 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 276, 116) NL pseudopotentials 0.87 Mb ( 138, 412) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 4165) G-vector shells 0.01 Mb ( 987) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.95 Mb ( 276, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.46 Mb ( 412, 2, 116) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 95.92894, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 11.6 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.99E-04, avg # of iterations = 2.2 total cpu time spent up to now is 39.1 secs total energy = -557.87948030 Ry Harris-Foulkes estimate = -558.53155104 Ry estimated scf accuracy < 0.90609517 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 3.5 total cpu time spent up to now is 54.4 secs total energy = -557.91422186 Ry Harris-Foulkes estimate = -558.94552197 Ry estimated scf accuracy < 2.48324218 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-04, avg # of iterations = 2.2 total cpu time spent up to now is 66.2 secs total energy = -558.32963471 Ry Harris-Foulkes estimate = -558.33128291 Ry estimated scf accuracy < 0.00665362 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.93E-06, avg # of iterations = 9.6 total cpu time spent up to now is 89.8 secs total energy = -558.34479266 Ry Harris-Foulkes estimate = -558.34640184 Ry estimated scf accuracy < 0.00461707 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-06, avg # of iterations = 4.7 total cpu time spent up to now is 104.4 secs total energy = -558.34504790 Ry Harris-Foulkes estimate = -558.34527314 Ry estimated scf accuracy < 0.00054102 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-07, avg # of iterations = 5.1 total cpu time spent up to now is 122.0 secs total energy = -558.34524218 Ry Harris-Foulkes estimate = -558.34526902 Ry estimated scf accuracy < 0.00008935 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-08, avg # of iterations = 3.2 total cpu time spent up to now is 136.2 secs total energy = -558.34525329 Ry Harris-Foulkes estimate = -558.34525512 Ry estimated scf accuracy < 0.00000562 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-09, avg # of iterations = 3.1 total cpu time spent up to now is 152.0 secs total energy = -558.34525518 Ry Harris-Foulkes estimate = -558.34525532 Ry estimated scf accuracy < 0.00000059 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-10, avg # of iterations = 3.0 total cpu time spent up to now is 169.8 secs total energy = -558.34525529 Ry Harris-Foulkes estimate = -558.34525532 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 3.0 total cpu time spent up to now is 183.3 secs total energy = -558.34525531 Ry Harris-Foulkes estimate = -558.34525532 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-11, avg # of iterations = 3.7 total cpu time spent up to now is 199.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9771 PWs) bands (ev): -16.8617 -16.8617 -16.7643 -16.7643 -16.7643 -16.7643 -16.7643 -16.7643 -3.6567 -3.6567 -3.6508 -3.6508 -3.6508 -3.6508 -3.3781 -3.3781 -1.9027 -1.9027 -1.9027 -1.9027 -1.8249 -1.8249 -1.6253 -1.6253 -1.6253 -1.6253 -1.4534 -1.4534 -1.3541 -1.3541 -1.3541 -1.3541 1.4209 1.4209 2.8256 2.8256 2.8256 2.8256 2.8278 2.8278 5.5513 5.5513 5.5513 5.5513 5.8749 5.8749 5.9387 5.9387 5.9387 5.9387 6.5567 6.5567 6.6609 6.6609 6.6609 6.6609 6.7432 6.7432 6.8722 6.8722 6.9795 6.9795 6.9795 6.9795 7.4759 7.4759 7.4759 7.4759 7.7257 7.7257 7.7257 7.7257 7.7505 7.7505 7.9628 7.9628 7.9628 7.9628 8.1763 8.1763 8.6796 8.6796 8.6796 8.6796 8.7444 8.7444 9.5187 9.5187 9.8412 9.8412 9.8650 9.8650 9.8650 9.8650 10.3929 10.3929 10.3929 10.3929 11.6606 11.6606 11.6606 11.6606 11.7308 11.7308 12.1908 12.1908 12.3757 12.3757 12.3757 12.3757 13.2846 13.2846 13.6060 13.6060 13.7475 13.7475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9714 PWs) bands (ev): -16.8505 -16.8505 -16.7894 -16.7894 -16.7611 -16.7610 -16.7534 -16.7533 -3.6893 -3.6703 -3.6685 -3.6540 -3.5996 -3.5975 -3.4203 -3.4202 -1.9783 -1.9277 -1.8978 -1.8377 -1.8200 -1.7048 -1.6870 -1.6587 -1.5990 -1.5465 -1.4670 -1.4630 -1.4427 -1.4267 -1.3581 -1.3535 1.6831 1.6831 2.5552 2.5573 2.8479 2.8499 2.9726 2.9754 5.4012 5.5272 5.5751 5.6692 5.7761 5.8317 5.9116 5.9463 5.9662 6.1326 6.3185 6.5282 6.5306 6.5843 6.6301 6.6576 6.7520 6.7945 6.7992 6.9070 6.9404 6.9632 7.0125 7.1549 7.4080 7.4795 7.4910 7.6443 7.6733 7.6911 7.7266 7.7749 7.7818 7.8709 7.8866 8.0058 8.0074 8.0836 8.1336 8.1641 8.2917 8.3251 8.5897 8.7903 9.2021 9.2122 9.4478 9.5356 9.6803 9.7334 9.8359 9.8474 9.9062 10.0615 10.1101 10.2121 10.4316 10.4593 11.4804 11.5971 11.6194 11.6889 11.8423 11.9961 12.0703 12.1290 12.1800 12.2003 12.5206 12.5908 13.2524 13.2617 13.5810 13.6323 13.7547 13.7858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9658 PWs) bands (ev): -16.8223 -16.8223 -16.8223 -16.8223 -16.7548 -16.7548 -16.7546 -16.7546 -3.6905 -3.6905 -3.6665 -3.6665 -3.5137 -3.5137 -3.5128 -3.5128 -1.9702 -1.9702 -1.8708 -1.8708 -1.7217 -1.7217 -1.6499 -1.6499 -1.5573 -1.5573 -1.5530 -1.5530 -1.4063 -1.4063 -1.3904 -1.3904 2.1764 2.1764 2.1785 2.1785 2.9300 2.9300 2.9321 2.9321 5.4545 5.4545 5.6472 5.6472 5.7330 5.7330 5.9271 5.9271 6.0486 6.0486 6.3337 6.3337 6.5523 6.5523 6.6200 6.6200 6.7051 6.7051 6.8908 6.8908 6.9910 6.9910 7.0985 7.0985 7.5138 7.5138 7.6232 7.6232 7.6572 7.6572 7.7561 7.7561 7.7854 7.7854 7.9817 7.9817 8.0366 8.0366 8.1452 8.1452 8.3977 8.3977 8.5086 8.5086 9.3198 9.3198 9.3614 9.3614 9.6539 9.6539 9.8552 9.8552 9.9315 9.9315 10.0264 10.0264 11.1085 11.1085 11.3107 11.3107 11.7621 11.7621 11.7703 11.7703 11.9486 11.9486 11.9838 11.9838 13.1714 13.1714 13.1961 13.1961 13.7084 13.7084 13.8049 13.8049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 9685 PWs) bands (ev): -16.8409 -16.8409 -16.7953 -16.7952 -16.7648 -16.7647 -16.7533 -16.7532 -3.6903 -3.6758 -3.6530 -3.6411 -3.6002 -3.5910 -3.4586 -3.4571 -1.9667 -1.9499 -1.9019 -1.8025 -1.7931 -1.7507 -1.6926 -1.6290 -1.6115 -1.5714 -1.5276 -1.5103 -1.4703 -1.3750 -1.3440 -1.3171 1.8935 1.8957 2.5343 2.5513 2.7693 2.7910 2.9679 2.9786 5.4669 5.5401 5.6301 5.6964 5.7537 5.8435 5.8605 5.9529 6.0171 6.2027 6.2806 6.3774 6.5101 6.5332 6.5857 6.6780 6.6958 6.8029 6.8150 6.8926 6.9321 6.9749 7.0712 7.1543 7.3157 7.4537 7.4763 7.6022 7.6388 7.6805 7.7559 7.7962 7.8238 7.8738 7.9319 7.9654 7.9927 8.0710 8.1126 8.1361 8.3308 8.4725 8.5167 8.6201 9.1194 9.1555 9.3979 9.4479 9.5926 9.6090 9.7004 9.9059 9.9489 10.0578 10.1068 10.1540 10.6242 10.7528 11.5698 11.6299 11.8016 11.8693 11.9148 11.9467 12.0440 12.0913 12.2801 12.4220 12.5141 12.5621 13.3209 13.3418 13.5825 13.6310 13.7560 13.8786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9704 PWs) bands (ev): -16.8175 -16.8175 -16.8174 -16.8174 -16.7596 -16.7596 -16.7594 -16.7594 -3.6770 -3.6770 -3.6541 -3.6541 -3.5446 -3.5446 -3.5316 -3.5316 -1.9534 -1.9534 -1.8513 -1.8513 -1.7721 -1.7721 -1.6720 -1.6720 -1.6222 -1.6222 -1.5465 -1.5465 -1.3921 -1.3921 -1.3172 -1.3172 2.2927 2.2927 2.3034 2.3034 2.8554 2.8554 2.8656 2.8656 5.5559 5.5559 5.7082 5.7082 5.7498 5.7498 5.9949 5.9949 6.0445 6.0445 6.3294 6.3294 6.4534 6.4534 6.6062 6.6062 6.7085 6.7085 6.8897 6.8897 6.9814 6.9814 7.0749 7.0749 7.4095 7.4095 7.4913 7.4913 7.6514 7.6514 7.7368 7.7368 7.8134 7.8134 7.9504 7.9504 8.0175 8.0175 8.0996 8.0996 8.4604 8.4604 8.5869 8.5869 9.2137 9.2137 9.2587 9.2587 9.5369 9.5369 9.6154 9.6154 9.8919 9.8919 10.0155 10.0155 11.3743 11.3743 11.5327 11.5327 11.9013 11.9013 12.0370 12.0370 12.2014 12.2014 12.3545 12.3545 12.9876 12.9876 13.0341 13.0341 13.6883 13.6883 13.7510 13.7510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 9684 PWs) bands (ev): -16.8116 -16.8116 -16.8116 -16.8116 -16.7652 -16.7652 -16.7652 -16.7652 -3.6450 -3.6450 -3.6450 -3.6450 -3.5705 -3.5705 -3.5705 -3.5705 -1.8900 -1.8900 -1.8900 -1.8900 -1.7637 -1.7637 -1.7637 -1.7637 -1.5999 -1.5999 -1.5999 -1.5999 -1.3134 -1.3134 -1.3134 -1.3134 2.4640 2.4640 2.4640 2.4640 2.7506 2.7506 2.7506 2.7506 5.6437 5.6437 5.6437 5.6437 5.8962 5.8962 5.8962 5.8962 6.2450 6.2450 6.2450 6.2450 6.4642 6.4642 6.4642 6.4642 6.8086 6.8086 6.8086 6.8086 7.0784 7.0784 7.0784 7.0784 7.3542 7.3542 7.3542 7.3542 7.6571 7.6571 7.6571 7.6571 7.9020 7.9020 7.9020 7.9020 7.9904 7.9904 7.9904 7.9904 8.5258 8.5258 8.5258 8.5258 9.0745 9.0745 9.0745 9.0745 9.6837 9.6837 9.6837 9.6837 9.8045 9.8045 9.8045 9.8045 11.5288 11.5288 11.5288 11.5288 12.3878 12.3878 12.3878 12.3878 12.6521 12.6521 12.6521 12.6521 12.9300 12.9300 12.9300 12.9300 13.3820 13.3820 13.3820 13.3820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 9687 PWs) bands (ev): -16.8323 -16.8323 -16.7965 -16.7964 -16.7691 -16.7691 -16.7560 -16.7560 -3.6851 -3.6723 -3.6492 -3.6265 -3.6107 -3.5908 -3.4901 -3.4901 -1.9563 -1.9450 -1.9085 -1.8685 -1.7501 -1.6921 -1.6918 -1.6800 -1.6722 -1.5974 -1.5243 -1.5065 -1.4401 -1.3511 -1.3334 -1.3234 2.0670 2.0689 2.5406 2.5794 2.7255 2.7709 2.9364 2.9469 5.5429 5.6168 5.6727 5.7234 5.8052 5.8377 5.8577 5.9622 6.0212 6.2336 6.2552 6.3289 6.4070 6.5595 6.6069 6.6455 6.7130 6.7631 6.8257 6.8688 6.8896 7.0217 7.0839 7.1410 7.2125 7.3689 7.3725 7.5383 7.6180 7.6664 7.7709 7.7853 7.8155 7.9115 7.9151 7.9564 7.9746 8.0592 8.0634 8.1145 8.2868 8.4290 8.4423 8.5486 9.1302 9.1364 9.1507 9.2395 9.3917 9.4008 9.9736 9.9988 10.1328 10.3258 10.4909 10.6401 10.6650 10.7569 11.4263 11.4312 11.6979 11.7555 11.7599 11.8655 12.0554 12.1612 12.6012 12.6068 12.6531 12.7062 13.3104 13.3563 13.5655 13.5916 13.8963 14.0327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.0449 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9710 PWs) bands (ev): -16.8120 -16.8120 -16.8119 -16.8119 -16.7649 -16.7649 -16.7648 -16.7648 -3.6690 -3.6690 -3.6462 -3.6462 -3.5673 -3.5673 -3.5488 -3.5488 -1.9417 -1.9417 -1.8895 -1.8895 -1.7519 -1.7519 -1.7140 -1.7140 -1.6293 -1.6293 -1.5005 -1.5005 -1.3924 -1.3924 -1.3129 -1.3129 2.3877 2.3877 2.4027 2.4027 2.8206 2.8206 2.8343 2.8343 5.6328 5.6328 5.7376 5.7376 5.7973 5.7973 6.0175 6.0175 6.0805 6.0805 6.2909 6.2909 6.4236 6.4236 6.6342 6.6342 6.7304 6.7304 6.8297 6.8297 6.9752 6.9752 7.0598 7.0598 7.3239 7.3239 7.4072 7.4072 7.5609 7.5609 7.7473 7.7473 7.8205 7.8205 7.8916 7.8916 8.0088 8.0088 8.0829 8.0829 8.3470 8.3470 8.4728 8.4728 8.9333 8.9333 8.9618 8.9618 9.7731 9.7731 9.8684 9.8684 10.3099 10.3099 10.4437 10.4437 11.2426 11.2426 11.3792 11.3792 11.6996 11.6996 11.8575 11.8575 12.4111 12.4111 12.4995 12.4995 12.9794 12.9794 13.0619 13.0619 13.5833 13.5833 13.6317 13.6317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 9740 PWs) bands (ev): -16.8048 -16.8048 -16.8047 -16.8047 -16.7719 -16.7719 -16.7719 -16.7719 -3.6497 -3.6497 -3.6379 -3.6379 -3.5921 -3.5921 -3.5759 -3.5759 -1.9369 -1.9369 -1.8757 -1.8757 -1.8186 -1.8186 -1.7283 -1.7283 -1.5892 -1.5892 -1.5067 -1.5067 -1.3527 -1.3527 -1.3286 -1.3286 2.5245 2.5245 2.5383 2.5383 2.7442 2.7442 2.7622 2.7622 5.7015 5.7015 5.7439 5.7439 5.9212 5.9212 5.9496 5.9496 6.2432 6.2432 6.2646 6.2646 6.4421 6.4421 6.5156 6.5156 6.8109 6.8109 6.8318 6.8318 6.9566 6.9566 7.0021 7.0021 7.2530 7.2530 7.2897 7.2897 7.5928 7.5928 7.6033 7.6033 7.7844 7.7844 7.9082 7.9082 7.9162 7.9162 8.0379 8.0379 8.2809 8.2809 8.4447 8.4447 8.7000 8.7000 8.7867 8.7867 10.1601 10.1601 10.2377 10.2377 10.4074 10.4074 10.4399 10.4399 11.2415 11.2415 11.2581 11.2581 11.7417 11.7417 11.8961 11.8961 12.5876 12.5876 12.7083 12.7083 12.9119 12.9119 12.9228 12.9228 13.4125 13.4126 13.4405 13.4406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 9808 PWs) bands (ev): -16.7883 -16.7883 -16.7883 -16.7883 -16.7883 -16.7883 -16.7882 -16.7882 -3.6300 -3.6300 -3.6300 -3.6300 -3.6300 -3.6300 -3.5902 -3.5902 -1.9741 -1.9741 -1.8191 -1.8191 -1.8191 -1.8191 -1.8191 -1.8191 -1.4495 -1.4495 -1.4495 -1.4495 -1.4495 -1.4495 -1.3581 -1.3581 2.6642 2.6642 2.6642 2.6642 2.6642 2.6642 2.7099 2.7099 5.7624 5.7624 5.9021 5.9021 5.9021 5.9021 5.9021 5.9021 6.4138 6.4138 6.4221 6.4221 6.4221 6.4221 6.4221 6.4221 6.8414 6.8414 6.8414 6.8414 6.8414 6.8414 6.9547 6.9547 7.2846 7.2846 7.3429 7.3429 7.3429 7.3429 7.3429 7.3429 7.7362 7.7362 7.8964 7.8964 7.8964 7.8964 7.8964 7.8964 8.3773 8.3773 8.3773 8.3773 8.3773 8.3773 8.5559 8.5559 10.8025 10.8025 10.8025 10.8025 10.8025 10.8025 11.1695 11.1695 11.2321 11.2321 11.2321 11.2321 11.2321 11.2321 11.2342 11.2342 12.4248 12.4248 12.6115 12.6115 12.6115 12.6115 12.6115 12.6115 13.7106 13.7503 13.7556 13.7556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9704 PWs) bands (ev): -16.8175 -16.8175 -16.8174 -16.8174 -16.7596 -16.7596 -16.7594 -16.7594 -3.6771 -3.6771 -3.6535 -3.6535 -3.5459 -3.5459 -3.5308 -3.5308 -1.9568 -1.9568 -1.8484 -1.8484 -1.7650 -1.7650 -1.6777 -1.6777 -1.6263 -1.6263 -1.5447 -1.5447 -1.3908 -1.3908 -1.3173 -1.3173 2.2916 2.2916 2.3011 2.3011 2.8616 2.8616 2.8690 2.8690 5.5341 5.5341 5.6716 5.6716 5.7593 5.7593 5.9804 5.9804 6.0692 6.0692 6.3107 6.3107 6.4533 6.4533 6.6228 6.6228 6.7186 6.7186 6.8565 6.8565 7.0114 7.0114 7.1371 7.1371 7.4319 7.4319 7.5060 7.5060 7.5710 7.5710 7.8066 7.8066 7.8411 7.8411 7.9131 7.9131 8.0530 8.0530 8.0956 8.0956 8.4477 8.4477 8.5804 8.5804 9.0438 9.0438 9.1044 9.1044 9.5969 9.5969 9.7599 9.7599 9.9606 9.9606 10.1334 10.1334 11.3341 11.3341 11.4553 11.4553 11.9009 11.9009 11.9783 11.9783 12.1423 12.1423 12.2569 12.2569 13.1501 13.1501 13.2302 13.2302 13.5797 13.5797 13.5978 13.5978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5985 ev ! total energy = -558.34525531 Ry Harris-Foulkes estimate = -558.34525532 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 4.70141663 Ry hartree contribution = 64.01469724 Ry xc contribution = -201.01875468 Ry ewald contribution = -426.04251235 Ry smearing contrib. (-TS) = -0.00010217 Ry convergence has been achieved in 11 iterations Writing output data file BaSiPt.save init_run : 10.00s CPU 6.17s WALL ( 1 calls) electrons : 257.45s CPU 189.40s WALL ( 1 calls) Called by init_run: wfcinit : 7.59s CPU 4.75s WALL ( 1 calls) potinit : 0.43s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 193.32s CPU 154.77s WALL ( 12 calls) sum_band : 52.45s CPU 27.77s WALL ( 12 calls) v_of_rho : 0.87s CPU 0.45s WALL ( 12 calls) v_h : 0.07s CPU 0.03s WALL ( 12 calls) v_xc : 0.80s CPU 0.42s WALL ( 12 calls) newd : 10.52s CPU 6.20s WALL ( 12 calls) mix_rho : 0.71s CPU 0.38s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.16s WALL ( 275 calls) cegterg : 188.58s CPU 152.29s WALL ( 132 calls) Called by sum_band: sum_band:bec : 6.37s CPU 3.23s WALL ( 132 calls) addusdens : 4.31s CPU 2.82s WALL ( 12 calls) Called by *egterg: h_psi : 131.67s CPU 95.83s WALL ( 689 calls) s_psi : 5.51s CPU 4.45s WALL ( 689 calls) g_psi : 0.06s CPU 0.05s WALL ( 546 calls) cdiaghg : 46.34s CPU 45.33s WALL ( 667 calls) cegterg:over : 4.65s CPU 4.68s WALL ( 546 calls) cegterg:upda : 2.59s CPU 2.37s WALL ( 546 calls) cegterg:last : 1.03s CPU 1.03s WALL ( 143 calls) cdiaghg:chol : 1.42s CPU 1.42s WALL ( 667 calls) cdiaghg:inve : 1.14s CPU 1.09s WALL ( 667 calls) cdiaghg:para : 3.86s CPU 3.83s WALL ( 1334 calls) Called by h_psi: h_psi:vloc : 118.37s CPU 85.27s WALL ( 689 calls) h_psi:vnl : 13.18s CPU 10.48s WALL ( 689 calls) add_vuspsi : 6.76s CPU 5.31s WALL ( 689 calls) General routines calbec : 10.59s CPU 7.28s WALL ( 821 calls) fft : 2.95s CPU 1.50s WALL ( 366 calls) ffts : 0.30s CPU 0.17s WALL ( 96 calls) fftw : 149.72s CPU 101.02s WALL ( 209100 calls) interpolate : 0.94s CPU 0.48s WALL ( 96 calls) Parallel routines fft_scatter : 124.36s CPU 86.30s WALL ( 209562 calls) PWSCF : 4m37.21s CPU 3m26.90s WALL This run was terminated on: 20:36:21 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=