Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:43:37 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 36 processors 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 k-point group (pool) 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 23 9 3 2021 484 83 Max 25 10 4 2029 517 97 Sum 847 337 109 72857 18131 3227 bravais-lattice index = 14 lattice parameter (alat) = 5.2791 a.u. unit-cell volume = 478.2615 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 43.0000 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)= 5.279139 celldm(2)= 1.000000 celldm(3)= 3.753580 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.753580 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.266412 ) PseudoPot. # 1 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. # 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 atomic species valence mass pseudopotential B 3.00 10.81100 B( 1.00) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops., with inversion, found (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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0888041), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0888041), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0888041), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0888041), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0888041), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0888041), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0888041), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0888041), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0888041), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0888041), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0888041), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0888041), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.0888041), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.0888041), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.0888041), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.0888041), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.0888041), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.0888041), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.0888041), wk = 0.0493827 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914 k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914 k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827 k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 k( 25) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0246914 k( 26) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0246914 k( 27) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0246914 k( 28) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0246914 k( 29) = ( -0.1111111 0.3333333 -0.3333333), wk = 0.0493827 k( 30) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0493827 k( 31) = ( -0.2222222 0.5555556 -0.3333333), wk = 0.0493827 Dense grid: 72857 G-vectors FFT dimensions: ( 36, 36, 135) Smooth grid: 18131 G-vectors FFT dimensions: ( 24, 24, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 160, 56) NL pseudopotentials 0.20 Mb ( 80, 164) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2026) G-vector shells 0.01 Mb ( 937) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.55 Mb ( 160, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.28 Mb ( 164, 2, 56) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 45.99874, renormalised to 46.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 23.0 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 6.6 secs total energy = -272.56857413 Ry Harris-Foulkes estimate = -273.58914782 Ry estimated scf accuracy < 1.32073963 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-03, avg # of iterations = 4.7 total cpu time spent up to now is 11.0 secs total energy = -272.55312429 Ry Harris-Foulkes estimate = -274.23839261 Ry estimated scf accuracy < 4.21858131 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-03, avg # of iterations = 3.5 total cpu time spent up to now is 14.8 secs total energy = -273.28909893 Ry Harris-Foulkes estimate = -273.31506572 Ry estimated scf accuracy < 0.05199262 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 3.2 total cpu time spent up to now is 18.4 secs total energy = -273.30505462 Ry Harris-Foulkes estimate = -273.30872258 Ry estimated scf accuracy < 0.00677659 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-05, avg # of iterations = 5.5 total cpu time spent up to now is 23.3 secs total energy = -273.29351460 Ry Harris-Foulkes estimate = -273.32642838 Ry estimated scf accuracy < 0.36303596 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-05, avg # of iterations = 5.2 total cpu time spent up to now is 27.6 secs total energy = -273.30859096 Ry Harris-Foulkes estimate = -273.30866025 Ry estimated scf accuracy < 0.00021734 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-07, avg # of iterations = 3.5 total cpu time spent up to now is 31.4 secs total energy = -273.30866572 Ry Harris-Foulkes estimate = -273.30867749 Ry estimated scf accuracy < 0.00003563 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-08, avg # of iterations = 2.1 total cpu time spent up to now is 34.3 secs total energy = -273.30867299 Ry Harris-Foulkes estimate = -273.30867363 Ry estimated scf accuracy < 0.00000214 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-09, avg # of iterations = 3.7 total cpu time spent up to now is 38.2 secs total energy = -273.30867390 Ry Harris-Foulkes estimate = -273.30867398 Ry estimated scf accuracy < 0.00000036 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-10, avg # of iterations = 2.0 total cpu time spent up to now is 40.8 secs total energy = -273.30867393 Ry Harris-Foulkes estimate = -273.30867394 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-11, avg # of iterations = 3.4 total cpu time spent up to now is 44.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2333 PWs) bands (ev): 4.6725 4.6725 5.2589 5.2589 7.8859 7.8859 8.7122 8.7122 10.8432 10.8432 11.2346 11.2346 12.1389 12.1389 12.3328 12.3328 12.8767 12.8767 12.9331 12.9331 12.9851 12.9851 13.0343 13.0343 13.3647 13.3647 13.4356 13.4356 14.0724 14.0724 14.2768 14.2768 14.3254 14.3254 14.6532 14.6532 14.7453 14.7453 15.2591 15.2591 15.5258 15.5258 16.1286 16.1286 16.1315 16.1315 16.7724 16.7724 17.9142 17.9142 19.6877 19.6877 24.2597 24.2597 24.3012 24.3012 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 0.9960 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0888 ( 2310 PWs) bands (ev): 4.7947 4.7947 5.0821 5.0821 8.1270 8.1270 8.5345 8.5345 10.9380 10.9380 11.1363 11.1363 12.1807 12.1807 12.2762 12.2762 12.9060 12.9060 12.9591 12.9591 12.9652 12.9652 13.0148 13.0148 13.3311 13.3311 13.3562 13.3562 14.1258 14.1258 14.2221 14.2221 14.4254 14.4254 14.6362 14.6362 14.7696 14.7696 15.0552 15.0552 15.7102 15.7102 16.0058 16.0058 16.3422 16.3422 16.6467 16.6467 18.3425 18.3425 19.2136 19.2136 24.3801 24.3801 24.4047 24.4049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 2313 PWs) bands (ev): 4.9884 4.9884 5.5184 5.5184 8.3259 8.3259 9.1091 9.1091 11.0015 11.0015 11.4309 11.4309 11.8267 11.8267 12.1881 12.1881 12.5911 12.5911 12.7740 12.7740 12.9745 12.9745 13.0182 13.0182 13.1956 13.1956 13.4072 13.4072 14.0746 14.0746 14.2102 14.2102 14.3054 14.3054 14.4955 14.4955 14.8882 14.8882 15.1525 15.1525 15.7840 15.7840 15.9929 15.9929 16.0906 16.0906 16.6000 16.6000 18.2855 18.2855 20.6690 20.6690 23.9573 23.9573 24.2032 24.2033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0888 ( 2307 PWs) bands (ev): 5.1012 5.1012 5.3622 5.3622 8.5456 8.5456 8.9326 8.9326 11.1034 11.1034 11.3206 11.3206 11.9218 11.9218 12.1028 12.1028 12.6098 12.6098 12.7196 12.7196 12.9448 12.9448 12.9730 12.9730 13.2674 13.2674 13.3533 13.3533 14.1754 14.1754 14.2735 14.2735 14.3310 14.3310 14.5646 14.5646 14.7652 14.7652 15.0905 15.0905 15.7433 15.7433 15.9191 15.9191 16.1742 16.1742 16.4670 16.4670 18.9176 18.9176 20.0553 20.0553 24.0358 24.0358 24.1552 24.1552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 2291 PWs) bands (ev): 5.8302 5.8302 6.1853 6.1853 9.4288 9.4288 9.9788 9.9788 10.6402 10.6402 11.3377 11.3377 11.4667 11.4667 11.9750 11.9750 12.3620 12.3620 12.7122 12.7122 12.8341 12.8341 13.0136 13.0136 13.0543 13.0543 13.4056 13.4056 13.7870 13.7870 14.1248 14.1248 14.6453 14.6453 14.7921 14.7921 15.1073 15.1073 15.2983 15.2983 15.5444 15.5444 16.0625 16.0625 16.4726 16.4726 17.2197 17.2197 18.7346 18.7346 22.5909 22.5909 23.1438 23.1438 23.3796 23.3796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0888 ( 2284 PWs) bands (ev): 5.9112 5.9112 6.0879 6.0879 9.5476 9.5476 9.8071 9.8071 10.8370 10.8370 11.1665 11.1665 11.6004 11.6004 11.8638 11.8638 12.4225 12.4225 12.5958 12.5958 12.8351 12.8351 12.8878 12.8878 13.2297 13.2297 13.3447 13.3447 13.9845 13.9845 14.1519 14.1519 14.6617 14.6617 14.7510 14.7510 15.1081 15.1081 15.1936 15.1936 15.8346 15.8346 16.0573 16.0573 16.3406 16.3406 16.5501 16.5501 19.8362 19.8362 21.4954 21.4954 23.3525 23.3525 23.3906 23.3906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2278 PWs) bands (ev): 6.8824 6.8824 7.0084 7.0084 9.6362 9.6362 10.1419 10.1419 10.2558 10.2558 10.4330 10.4330 11.3864 11.3864 12.0372 12.0372 12.3817 12.3817 12.6527 12.6527 12.9099 12.9099 13.1748 13.1748 13.5653 13.5653 13.8189 13.8189 14.1492 14.1492 14.3558 14.3558 15.0169 15.0169 15.6606 15.6606 15.9620 15.9620 16.0836 16.0836 16.2328 16.2328 16.5255 16.5255 16.5921 16.5921 17.9217 17.9217 19.0346 19.0346 21.6087 21.6087 22.9242 22.9242 23.4529 23.4529 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 0.9930 0.9930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0888 ( 2272 PWs) bands (ev): 6.9150 6.9150 6.9782 6.9782 9.7161 9.7161 9.9485 9.9485 10.3251 10.3251 10.4169 10.4169 11.4939 11.4939 11.7632 11.7632 12.6979 12.6979 12.7279 12.7279 12.9656 12.9656 13.1378 13.1378 13.5305 13.5305 13.6755 13.6755 14.2088 14.2088 14.3182 14.3182 15.1860 15.1860 15.4901 15.4901 16.0627 16.0627 16.1549 16.1549 16.2332 16.2332 16.4286 16.4286 16.6505 16.6505 17.1349 17.1349 20.1462 20.1462 21.2961 21.2961 23.0524 23.0524 23.4970 23.4970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 2258 PWs) bands (ev): 7.6042 7.6042 7.8426 7.8426 8.9039 8.9039 9.5672 9.5672 9.9918 9.9918 10.2229 10.2229 11.2860 11.2860 11.9234 11.9234 12.1903 12.1903 12.4383 12.4383 12.6696 12.6696 13.0474 13.0474 14.4741 14.4741 14.8903 14.8903 15.3182 15.3182 15.6457 15.6457 15.7027 15.7027 15.9628 15.9628 16.8588 16.8588 16.9621 16.9621 17.0408 17.0408 17.1761 17.1761 17.4567 17.4567 18.2675 18.2675 19.1831 19.1831 19.7147 19.7147 22.4321 22.4321 22.9428 22.9428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0888 ( 2255 PWs) bands (ev): 7.6595 7.6595 7.7785 7.7785 9.0326 9.0326 9.3533 9.3533 10.0710 10.0710 10.1882 10.1882 11.3685 11.3685 11.6152 11.6152 12.4991 12.4991 12.5369 12.5369 12.8436 12.8436 12.9508 12.9508 14.3282 14.3282 14.7509 14.7509 15.1839 15.1839 15.6933 15.6933 15.7142 15.7142 16.0301 16.0301 16.9005 16.9005 16.9573 16.9573 17.0681 17.0681 17.1385 17.1385 17.6061 17.6061 17.9996 17.9996 19.4172 19.4172 19.6524 19.6524 22.7275 22.7275 23.0337 23.0337 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 0.3173 0.3173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 2311 PWs) bands (ev): 5.5701 5.5701 5.9840 5.9840 9.1297 9.1297 9.7888 9.7888 11.1628 11.1628 11.2183 11.2183 11.7465 11.7465 11.9681 11.9681 12.0350 12.0350 12.4516 12.4516 12.7574 12.7574 12.9289 12.9289 13.2126 13.2126 13.4936 13.4936 14.0176 14.0176 14.2233 14.2233 14.4990 14.4990 14.6342 14.6342 14.9198 14.9198 15.1682 15.1682 15.5365 15.5365 16.0538 16.0538 16.4522 16.4522 16.9842 16.9842 18.6480 18.6480 22.0737 22.0737 23.5087 23.5087 23.8247 23.8247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0888 ( 2290 PWs) bands (ev): 5.6623 5.6623 5.8677 5.8677 9.2932 9.2932 9.6152 9.6152 11.3280 11.3280 11.3424 11.3424 11.6146 11.6146 11.7573 11.7573 12.0907 12.0907 12.3902 12.3902 12.7250 12.7250 12.9370 12.9370 13.2061 13.2061 13.6639 13.6639 14.0674 14.0674 14.2279 14.2279 14.4825 14.4825 14.6521 14.6521 14.9296 14.9296 15.1189 15.1189 15.7373 15.7373 16.0261 16.0261 16.3269 16.3269 16.4468 16.4468 19.6385 19.6385 21.1773 21.1773 23.5209 23.5209 23.8279 23.8279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 2271 PWs) bands (ev): 6.5378 6.5378 6.7337 6.7337 10.2080 10.2080 10.3062 10.3062 10.5125 10.5125 10.9615 10.9615 11.3359 11.3359 11.9843 11.9843 12.1890 12.1890 12.3505 12.3505 12.6472 12.6472 12.9055 12.9055 13.1692 13.1692 13.3116 13.3116 13.6251 13.6251 13.9769 13.9769 14.9930 14.9930 15.4964 15.4964 15.6604 15.6604 15.8540 15.8540 16.1000 16.1000 16.3422 16.3422 16.5119 16.5119 17.9612 17.9612 19.0170 19.0170 22.4027 22.4027 23.0875 23.0875 23.4921 23.4921 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 0.8863 0.8863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0888 ( 2282 PWs) bands (ev): 6.5853 6.5853 6.6842 6.6842 10.1855 10.1855 10.2440 10.2440 10.6605 10.6605 10.8786 10.8786 11.4457 11.4457 11.7659 11.7659 12.2080 12.2080 12.3036 12.3036 12.7148 12.7148 12.9510 12.9510 13.1389 13.1389 13.4700 13.4700 13.6846 13.6846 13.9884 13.9884 15.0573 15.0573 15.2898 15.2898 15.8171 15.8171 15.9129 15.9129 16.0900 16.0900 16.2217 16.2217 16.5784 16.5784 17.0966 17.0966 20.3211 20.3211 21.9033 21.9033 23.0841 23.0841 23.2799 23.2799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 2270 PWs) bands (ev): 7.4503 7.4503 7.5884 7.5884 9.4313 9.4313 10.0519 10.0519 10.3945 10.3945 10.5588 10.5588 11.2565 11.2565 11.9250 11.9250 12.2415 12.2415 12.3953 12.3953 12.7268 12.7268 13.0021 13.0021 13.7040 13.7040 13.9217 13.9217 14.4137 14.4137 14.5877 14.5877 14.8626 14.8626 15.7949 15.7949 16.4131 16.4131 16.9198 16.9198 17.1810 17.1810 17.2688 17.2688 17.7225 17.7225 18.1554 18.1554 19.6716 19.6716 20.5713 20.5713 22.3976 22.3976 23.1263 23.1263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0888 ( 2270 PWs) bands (ev): 7.4790 7.4790 7.5593 7.5593 9.5493 9.5493 9.8471 9.8471 10.4594 10.4594 10.5421 10.5421 11.3464 11.3464 11.6154 11.6154 12.3028 12.3028 12.5271 12.5271 12.9464 12.9464 13.0855 13.0855 13.5969 13.5969 13.7942 13.7942 14.4582 14.4582 14.5838 14.5838 15.0990 15.0990 15.5337 15.5337 16.3950 16.3950 16.6813 16.6813 17.2135 17.2135 17.4067 17.4067 17.6933 17.6933 17.9865 17.9865 20.1030 20.1030 20.5004 20.5004 22.6570 22.6570 23.1607 23.1608 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 0.5490 0.5490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 2256 PWs) bands (ev): 7.8684 7.8684 8.1352 8.1352 8.9893 8.9893 9.5592 9.5592 10.2328 10.2328 10.4905 10.4905 11.2914 11.2914 11.8014 11.8014 12.1610 12.1610 12.2905 12.2905 12.6700 12.6700 12.8569 12.8569 14.2961 14.2961 14.4384 14.4384 15.0483 15.0483 15.1540 15.1540 15.4157 15.4157 15.8341 15.8341 16.8652 16.8652 17.2292 17.2292 17.4805 17.4805 17.7009 17.7009 18.6434 18.6434 18.9274 18.9274 19.1487 19.1487 19.9414 19.9414 21.8575 21.8575 22.9400 22.9400 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 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 = 0.1111 0.5774 0.0888 ( 2255 PWs) bands (ev): 7.9169 7.9169 8.0747 8.0747 9.1055 9.1055 9.3981 9.3981 10.3075 10.3075 10.4383 10.4383 11.3505 11.3505 11.5499 11.5499 12.2036 12.2036 12.4437 12.4437 12.8539 12.8539 12.9660 12.9660 14.0969 14.0969 14.3276 14.3276 14.9606 14.9606 15.2992 15.2992 15.4701 15.4701 15.6831 15.6831 16.8302 16.8302 16.9690 16.9690 17.7404 17.7404 18.0782 18.0782 18.4103 18.4103 18.7113 18.7113 19.4390 19.4390 19.8127 19.8127 22.1576 22.1576 22.7855 22.7855 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 0.0014 0.0014 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 = 0.2222 0.3849-0.0000 ( 2271 PWs) bands (ev): 7.4299 7.4299 7.4881 7.4881 10.2061 10.2061 10.4090 10.4090 10.6096 10.6096 11.0512 11.0512 11.1119 11.1119 11.9206 11.9206 12.0468 12.0468 12.4602 12.4602 12.6805 12.6805 12.8580 12.8580 13.0383 13.0383 13.3667 13.3667 13.4837 13.4837 13.8604 13.8604 14.6029 14.6029 15.5829 15.5829 16.3105 16.3105 17.0728 17.0728 17.2418 17.2418 17.4476 17.4476 17.9648 17.9648 18.2466 18.2466 19.9457 19.9457 20.9815 20.9815 22.2191 22.2191 22.9581 22.9581 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 0.8571 0.8571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.0888 ( 2276 PWs) bands (ev): 7.4310 7.4310 7.4886 7.4886 10.2797 10.2797 10.3909 10.3909 10.6806 10.6806 10.9721 10.9721 11.1533 11.1533 11.3635 11.3635 12.3778 12.3778 12.5361 12.5361 12.6665 12.6665 12.8436 12.8436 13.2192 13.2192 13.3560 13.3560 13.5204 13.5204 13.8843 13.8843 14.8659 14.8659 15.2805 15.2805 16.2623 16.2623 16.6500 16.6500 17.4141 17.4141 17.5121 17.5121 17.9173 17.9173 18.1192 18.1192 20.4848 20.4848 20.9469 20.9469 22.4001 22.4001 22.7862 22.7862 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 0.9949 0.9949 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 2272 PWs) bands (ev): 8.0692 8.0692 8.2627 8.2627 9.6738 9.6738 9.8978 9.8978 10.7025 10.7025 11.0033 11.0033 11.1752 11.1752 11.4751 11.4751 12.2347 12.2347 12.5728 12.5728 12.7469 12.7469 13.0270 13.0270 13.4373 13.4373 13.6374 13.6374 14.1199 14.1199 14.2620 14.2620 14.5520 14.5520 15.3666 15.3666 16.5843 16.5843 17.1833 17.1833 17.7743 17.7743 18.1212 18.1212 18.5801 18.5801 19.7677 19.7677 20.0674 20.0674 21.2661 21.2661 21.5600 21.5600 22.4574 22.4574 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 0.0001 0.0001 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 = 0.2222 0.5132 0.0888 ( 2272 PWs) bands (ev): 8.0825 8.0825 8.2483 8.2483 9.7124 9.7124 9.8858 9.8858 10.7310 10.7310 10.9536 10.9536 11.1729 11.1729 11.3308 11.3308 12.2688 12.2688 12.5619 12.5619 12.9335 12.9335 13.0754 13.0754 13.3906 13.3906 13.5750 13.5750 14.1912 14.1912 14.2868 14.2868 14.7306 14.7306 15.1415 15.1415 16.5453 16.5453 16.8086 16.8086 18.0062 18.0062 18.1307 18.1307 18.8590 18.8590 19.4046 19.4046 20.4932 20.4932 21.1435 21.1435 21.5177 21.5177 22.1165 22.1165 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 0.2217 0.2217 0.0000 0.0000 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 0.5774-0.0000 ( 2262 PWs) bands (ev): 8.3809 8.3809 8.6585 8.6585 9.5960 9.5960 10.0563 10.0563 10.6245 10.6245 10.7396 10.7396 11.4622 11.4622 11.5554 11.5554 12.4822 12.4822 12.5904 12.5904 12.9851 12.9851 13.2010 13.2010 13.3267 13.3267 13.5026 13.5026 13.7500 13.7500 14.2554 14.2554 14.2810 14.2810 15.1276 15.1276 16.7660 16.7660 16.7901 16.7901 17.5359 17.5359 17.5490 17.5490 19.4927 19.4927 20.5015 20.5015 20.7155 20.7155 21.4992 21.4992 21.9095 21.9095 21.9138 21.9138 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 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 0.5774 0.0888 ( 2274 PWs) bands (ev): 8.3819 8.3819 8.6599 8.6599 9.6355 9.6355 9.9976 9.9976 10.6259 10.6259 10.7431 10.7431 11.4782 11.4782 11.5616 11.5616 12.4995 12.4995 12.5676 12.5676 12.8445 12.8445 12.9167 12.9167 13.6779 13.6779 13.6787 13.6787 13.7907 13.7907 14.2001 14.2001 14.4401 14.4401 14.9457 14.9457 16.6167 16.6167 16.7248 16.7248 17.5507 17.5507 17.5536 17.5536 19.9437 19.9437 20.4087 20.4087 20.6127 20.6127 20.9358 20.9358 22.2368 22.2368 22.2959 22.2959 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 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 0.1283-0.0888 ( 2307 PWs) bands (ev): 5.1012 5.1012 5.3622 5.3622 8.5456 8.5456 8.9326 8.9326 11.1034 11.1034 11.3206 11.3206 11.9218 11.9218 12.1028 12.1028 12.6098 12.6098 12.7196 12.7196 12.9448 12.9448 12.9730 12.9730 13.2674 13.2674 13.3533 13.3533 14.1754 14.1754 14.2735 14.2735 14.3310 14.3310 14.5646 14.5646 14.7652 14.7652 15.0905 15.0905 15.7433 15.7433 15.9191 15.9191 16.1742 16.1742 16.4670 16.4670 18.9176 18.9176 20.0553 20.0553 24.0358 24.0358 24.1552 24.1552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0888 ( 2284 PWs) bands (ev): 5.9112 5.9112 6.0879 6.0879 9.5476 9.5476 9.8071 9.8071 10.8370 10.8370 11.1665 11.1665 11.6004 11.6004 11.8638 11.8638 12.4225 12.4225 12.5958 12.5958 12.8351 12.8351 12.8878 12.8878 13.2297 13.2297 13.3447 13.3447 13.9845 13.9845 14.1519 14.1519 14.6617 14.6617 14.7510 14.7510 15.1081 15.1081 15.1936 15.1936 15.8346 15.8346 16.0573 16.0573 16.3406 16.3406 16.5501 16.5501 19.8362 19.8362 21.4954 21.4954 23.3524 23.3524 23.3906 23.3906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0888 ( 2272 PWs) bands (ev): 6.9150 6.9150 6.9782 6.9782 9.7161 9.7161 9.9485 9.9485 10.3251 10.3251 10.4169 10.4169 11.4939 11.4939 11.7632 11.7632 12.6979 12.6979 12.7279 12.7279 12.9656 12.9656 13.1378 13.1378 13.5305 13.5305 13.6754 13.6754 14.2088 14.2088 14.3182 14.3182 15.1860 15.1860 15.4901 15.4901 16.0627 16.0627 16.1549 16.1549 16.2332 16.2332 16.4286 16.4286 16.6505 16.6505 17.1349 17.1349 20.1461 20.1461 21.2961 21.2961 23.0525 23.0525 23.4970 23.4970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0888 ( 2255 PWs) bands (ev): 7.6595 7.6595 7.7785 7.7785 9.0326 9.0326 9.3533 9.3533 10.0710 10.0710 10.1882 10.1882 11.3685 11.3685 11.6152 11.6152 12.4991 12.4991 12.5369 12.5369 12.8436 12.8436 12.9508 12.9508 14.3282 14.3282 14.7509 14.7509 15.1839 15.1839 15.6933 15.6933 15.7142 15.7142 16.0301 16.0301 16.9005 16.9005 16.9573 16.9573 17.0681 17.0681 17.1385 17.1385 17.6061 17.6061 17.9996 17.9996 19.4172 19.4172 19.6524 19.6524 22.7275 22.7275 23.0337 23.0337 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 0.3174 0.3174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.0888 ( 2282 PWs) bands (ev): 6.5853 6.5853 6.6842 6.6842 10.1855 10.1855 10.2440 10.2440 10.6605 10.6605 10.8786 10.8786 11.4457 11.4457 11.7659 11.7659 12.2080 12.2080 12.3036 12.3036 12.7148 12.7148 12.9510 12.9510 13.1389 13.1389 13.4700 13.4700 13.6846 13.6846 13.9884 13.9884 15.0573 15.0573 15.2898 15.2898 15.8171 15.8171 15.9129 15.9129 16.0900 16.0900 16.2217 16.2217 16.5784 16.5784 17.0966 17.0966 20.3211 20.3211 21.9033 21.9033 23.0841 23.0841 23.2799 23.2799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.0888 ( 2270 PWs) bands (ev): 7.4790 7.4790 7.5593 7.5593 9.5493 9.5493 9.8471 9.8471 10.4594 10.4594 10.5421 10.5421 11.3464 11.3464 11.6154 11.6154 12.3028 12.3028 12.5271 12.5271 12.9464 12.9464 13.0855 13.0855 13.5970 13.5970 13.7942 13.7942 14.4582 14.4582 14.5838 14.5838 15.0990 15.0990 15.5337 15.5337 16.3950 16.3950 16.6813 16.6813 17.2134 17.2134 17.4067 17.4067 17.6933 17.6933 17.9865 17.9865 20.1030 20.1030 20.5004 20.5004 22.6570 22.6570 23.1607 23.1607 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 0.5493 0.5493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.0888 ( 2272 PWs) bands (ev): 8.0825 8.0825 8.2483 8.2483 9.7124 9.7124 9.8858 9.8858 10.7310 10.7310 10.9536 10.9536 11.1729 11.1729 11.3308 11.3308 12.2688 12.2688 12.5619 12.5619 12.9335 12.9335 13.0754 13.0754 13.3906 13.3906 13.5750 13.5750 14.1912 14.1912 14.2868 14.2868 14.7306 14.7306 15.1415 15.1415 16.5453 16.5453 16.8086 16.8086 18.0062 18.0062 18.1307 18.1307 18.8590 18.8590 19.4046 19.4046 20.4932 20.4932 21.1435 21.1435 21.5177 21.5177 22.1165 22.1165 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 0.2217 0.2217 0.0000 0.0000 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 17.9892 ev ! total energy = -273.30867395 Ry Harris-Foulkes estimate = -273.30867395 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 66.48092729 Ry hartree contribution = 20.14576922 Ry xc contribution = -101.29613396 Ry ewald contribution = -258.63887236 Ry smearing contrib. (-TS) = -0.00036413 Ry convergence has been achieved in 11 iterations Writing output data file BPt2.save init_run : 1.36s CPU 1.96s WALL ( 1 calls) electrons : 37.74s CPU 41.64s WALL ( 1 calls) Called by init_run: wfcinit : 1.04s CPU 1.32s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 32.35s CPU 35.51s WALL ( 11 calls) sum_band : 4.61s CPU 4.66s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.04s WALL ( 12 calls) newd : 0.74s CPU 0.74s WALL ( 12 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 713 calls) cegterg : 31.26s CPU 31.80s WALL ( 341 calls) Called by sum_band: sum_band:bec : 1.48s CPU 1.50s WALL ( 341 calls) addusdens : 0.36s CPU 0.36s WALL ( 11 calls) Called by *egterg: h_psi : 16.81s CPU 17.26s WALL ( 1575 calls) s_psi : 1.54s CPU 1.53s WALL ( 1575 calls) g_psi : 0.02s CPU 0.04s WALL ( 1203 calls) cdiaghg : 11.28s CPU 11.31s WALL ( 1544 calls) cegterg:over : 1.08s CPU 1.04s WALL ( 1203 calls) cegterg:upda : 0.66s CPU 0.76s WALL ( 1203 calls) cegterg:last : 0.24s CPU 0.24s WALL ( 341 calls) cdiaghg:chol : 0.60s CPU 0.65s WALL ( 1544 calls) cdiaghg:inve : 0.37s CPU 0.43s WALL ( 1544 calls) cdiaghg:para : 0.68s CPU 0.72s WALL ( 3088 calls) Called by h_psi: h_psi:vloc : 13.32s CPU 13.71s WALL ( 1575 calls) h_psi:vnl : 3.45s CPU 3.51s WALL ( 1575 calls) add_vuspsi : 1.88s CPU 1.89s WALL ( 1575 calls) General routines calbec : 1.96s CPU 2.02s WALL ( 1916 calls) fft : 0.12s CPU 0.10s WALL ( 356 calls) ffts : 0.01s CPU 0.01s WALL ( 92 calls) fftw : 14.29s CPU 14.64s WALL ( 283264 calls) interpolate : 0.05s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 6.79s CPU 6.88s WALL ( 283712 calls) PWSCF : 41.42s CPU 51.00s WALL This run was terminated on: 15:44:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=