Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:30: 6 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 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 52 19 5 1474 335 55 Max 53 20 6 1475 356 59 Sum 1879 703 211 53089 12339 2085 bravais-lattice index = 14 lattice parameter (alat) = 7.8972 a.u. unit-cell volume = 348.2563 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 41.0000 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)= 7.897167 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e 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 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Al 3.00 26.98150 Al( 1.00) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops., with inversion, found 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 53089 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 12339 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 92, 24) NL pseudopotentials 0.07 Mb ( 46, 102) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1475) G-vector shells 0.00 Mb ( 388) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 92, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.07 Mb ( 102, 2, 24) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 15.99530, renormalised to 16.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 36.2 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.83E-04, avg # of iterations = 2.4 total cpu time spent up to now is 5.8 secs total energy = -75.38765272 Ry Harris-Foulkes estimate = -75.48148447 Ry estimated scf accuracy < 0.15286098 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-04, avg # of iterations = 2.6 total cpu time spent up to now is 7.3 secs total energy = -75.39827621 Ry Harris-Foulkes estimate = -75.50882775 Ry estimated scf accuracy < 0.23356569 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-04, avg # of iterations = 2.0 total cpu time spent up to now is 8.6 secs total energy = -75.44688850 Ry Harris-Foulkes estimate = -75.44718298 Ry estimated scf accuracy < 0.00229584 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 5.3 total cpu time spent up to now is 10.7 secs total energy = -75.44765764 Ry Harris-Foulkes estimate = -75.44779399 Ry estimated scf accuracy < 0.00037497 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.34E-06, avg # of iterations = 3.5 total cpu time spent up to now is 12.1 secs total energy = -75.44768218 Ry Harris-Foulkes estimate = -75.44770016 Ry estimated scf accuracy < 0.00003674 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-07, avg # of iterations = 3.1 total cpu time spent up to now is 13.7 secs total energy = -75.44769741 Ry Harris-Foulkes estimate = -75.44769946 Ry estimated scf accuracy < 0.00000540 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-08, avg # of iterations = 2.0 total cpu time spent up to now is 14.9 secs total energy = -75.44769826 Ry Harris-Foulkes estimate = -75.44769831 Ry estimated scf accuracy < 0.00000018 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 3.5 total cpu time spent up to now is 16.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1471 PWs) bands (ev): -0.4899 -0.4899 4.3173 4.3173 4.3173 4.3173 5.0209 5.0209 6.1603 6.1603 6.1603 6.1603 12.5617 12.5617 12.7659 12.7659 13.9471 13.9471 13.9471 13.9471 15.0321 15.0321 15.0321 15.0321 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 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 0.1750 ( 1528 PWs) bands (ev): -0.2114 -0.2114 4.2585 4.2585 4.3682 4.3682 5.0504 5.0504 6.0774 6.0774 6.1835 6.1835 10.8511 10.8511 12.5581 12.5581 13.1553 13.1553 13.1779 13.1779 15.5988 15.5988 15.6079 15.6085 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 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 0.3499 ( 1546 PWs) bands (ev): 0.5767 0.5767 4.0239 4.0239 4.4535 4.4535 5.2218 5.2218 5.9243 5.9243 6.3207 6.3207 8.1967 8.1967 11.4131 11.4131 12.0046 12.0046 13.6119 13.6119 14.9920 14.9920 15.1225 15.1225 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 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 0.5249 ( 1531 PWs) bands (ev): 1.5928 1.5928 3.6959 3.6959 4.4886 4.4886 5.3381 5.3381 5.6364 5.6364 6.5452 6.5452 6.6465 6.6465 10.5587 10.5587 11.1521 11.1521 13.5943 13.5943 14.7169 14.7169 15.0879 15.0879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1528 PWs) bands (ev): -0.2114 -0.2114 4.2585 4.2585 4.3682 4.3682 5.0504 5.0504 6.0774 6.0774 6.1835 6.1835 10.8511 10.8511 12.5581 12.5581 13.1553 13.1553 13.1779 13.1779 15.5988 15.5989 15.6078 15.6085 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 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 0.1650 0.1166 ( 1523 PWs) bands (ev): -0.1163 -0.1163 4.2082 4.2082 4.4238 4.4238 5.0683 5.0683 6.0009 6.0009 6.2298 6.2298 11.1245 11.1245 12.0857 12.0857 12.2103 12.2103 12.8077 12.8077 14.5077 14.5077 15.9149 15.9152 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 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 0.1650 0.2916 ( 1537 PWs) bands (ev): 0.5136 0.5136 4.0247 4.0247 4.5178 4.5178 5.2285 5.2285 5.8593 5.8593 6.3284 6.3284 8.9304 8.9304 10.7155 10.7155 11.4401 11.4401 13.3143 13.3143 14.5654 14.5654 16.0282 16.0283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1551 PWs) bands (ev): 1.5267 1.5267 3.7667 3.7667 4.5411 4.5411 5.3840 5.3840 5.7827 5.7827 6.4710 6.4710 6.8507 6.8507 9.9768 9.9768 10.5129 10.5129 13.2657 13.2657 15.6167 15.6167 15.9774 15.9781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1535 PWs) bands (ev): 2.0561 2.0561 3.6196 3.6196 4.5301 4.5301 5.3894 5.3894 5.4593 5.4593 6.4048 6.4048 6.6650 6.6650 9.4828 9.4828 10.5306 10.5306 13.3152 13.3152 15.2782 15.2782 15.6258 15.6258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1555 PWs) bands (ev): 1.1608 1.1608 3.8819 3.8819 4.5143 4.5143 5.3468 5.3468 5.7909 5.7909 6.4176 6.4176 7.4654 7.4654 9.6298 9.6298 11.5625 11.5625 13.6996 13.6996 15.0410 15.0410 15.2243 15.2243 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 0.8985 0.8985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1534 PWs) bands (ev): 0.2425 0.2425 4.1227 4.1227 4.4489 4.4489 5.1500 5.1500 5.9431 5.9431 6.2684 6.2684 9.5835 9.5835 10.5853 10.5853 12.8683 12.8683 14.0520 14.0520 14.5362 14.5362 15.2392 15.2392 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 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1546 PWs) bands (ev): 0.5767 0.5767 4.0239 4.0239 4.4535 4.4535 5.2218 5.2218 5.9243 5.9243 6.3207 6.3207 8.1967 8.1967 11.4131 11.4131 12.0046 12.0046 13.6119 13.6119 14.9920 14.9921 15.1226 15.1228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1537 PWs) bands (ev): 0.5136 0.5136 4.0247 4.0247 4.5178 4.5178 5.2285 5.2285 5.8593 5.8593 6.3284 6.3284 8.9304 8.9304 10.7155 10.7155 11.4401 11.4401 13.3143 13.3143 14.5654 14.5654 16.0281 16.0284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1551 PWs) bands (ev): 0.9791 0.9791 3.8708 3.8708 4.6588 4.6588 5.3991 5.3991 5.6903 5.6903 6.4302 6.4302 8.7746 8.7746 9.6926 9.6926 10.0493 10.0493 12.8744 12.8744 13.4597 13.4597 17.7096 17.8325 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 0.0803 0.0803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1543 PWs) bands (ev): 1.8991 1.8991 3.6997 3.6997 4.6161 4.6161 5.5597 5.5597 5.8088 5.8088 6.4907 6.4907 6.9952 6.9952 8.8917 8.8917 9.3511 9.3511 13.0631 13.0631 14.0358 14.0358 17.0033 17.0033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1553 PWs) bands (ev): 2.7932 2.7932 3.6188 3.6188 4.4614 4.4614 5.2091 5.2091 5.7111 5.7111 6.2021 6.2021 6.7120 6.7120 8.1987 8.1987 9.4723 9.4723 13.1122 13.1122 15.7365 15.7365 16.2571 16.2571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1546 PWs) bands (ev): 2.1485 2.1485 3.7619 3.7619 4.5397 4.5397 5.3946 5.3946 5.6249 5.6249 6.1133 6.1133 7.3439 7.3439 7.9241 7.9241 10.4575 10.4575 13.3130 13.3130 15.7452 15.7452 16.5274 16.5274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1555 PWs) bands (ev): 1.1608 1.1608 3.8819 3.8819 4.5143 4.5143 5.3468 5.3468 5.7909 5.7909 6.4176 6.4176 7.4654 7.4654 9.6298 9.6298 11.5625 11.5625 13.6996 13.6996 15.0410 15.0410 15.2243 15.2243 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 0.8985 0.8985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1531 PWs) bands (ev): 1.5928 1.5928 3.6959 3.6959 4.4886 4.4886 5.3381 5.3381 5.6364 5.6364 6.5452 6.5452 6.6465 6.6465 10.5587 10.5587 11.1521 11.1521 13.5943 13.5943 14.7169 14.7169 15.0879 15.0879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1551 PWs) bands (ev): 1.5267 1.5267 3.7667 3.7667 4.5411 4.5411 5.3840 5.3840 5.7827 5.7827 6.4710 6.4710 6.8507 6.8507 9.9768 9.9768 10.5129 10.5129 13.2657 13.2657 15.6166 15.6167 15.9771 15.9774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1543 PWs) bands (ev): 1.8991 1.8991 3.6997 3.6997 4.6161 4.6161 5.5597 5.5597 5.8088 5.8088 6.4907 6.4907 6.9952 6.9952 8.8917 8.8917 9.3511 9.3511 13.0631 13.0631 14.0358 14.0358 17.0033 17.0033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1552 PWs) bands (ev): 2.6723 2.6723 3.5912 3.5912 4.4042 4.4042 5.5345 5.5345 5.8959 5.8959 6.6861 6.6861 6.7409 6.7409 8.1597 8.1597 8.5857 8.5857 12.9303 12.9303 13.1767 13.1767 17.9865 17.9866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1564 PWs) bands (ev): 3.4539 3.4539 3.6664 3.6664 3.8335 3.8335 5.3967 5.3967 6.0395 6.0395 6.2150 6.2150 6.6369 6.6369 7.9774 7.9774 8.5425 8.5425 13.0340 13.0340 13.8898 13.8898 17.2677 17.2677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1553 PWs) bands (ev): 2.7932 2.7932 3.6188 3.6188 4.4614 4.4614 5.2091 5.2091 5.7111 5.7111 6.2021 6.2021 6.7120 6.7120 8.1987 8.1987 9.4723 9.4723 13.1122 13.1122 15.7365 15.7366 16.2571 16.2571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1535 PWs) bands (ev): 2.0561 2.0561 3.6196 3.6196 4.5301 4.5301 5.3894 5.3894 5.4593 5.4593 6.4048 6.4048 6.6650 6.6650 9.4828 9.4828 10.5306 10.5306 13.3152 13.3152 15.2782 15.2782 15.6258 15.6258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1537 PWs) bands (ev): 0.5136 0.5136 4.0247 4.0247 4.5178 4.5178 5.2285 5.2285 5.8593 5.8593 6.3284 6.3284 8.9304 8.9304 10.7155 10.7155 11.4401 11.4401 13.3143 13.3143 14.5654 14.5654 16.0282 16.0283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1534 PWs) bands (ev): 0.2425 0.2425 4.1227 4.1227 4.4489 4.4489 5.1500 5.1500 5.9431 5.9431 6.2684 6.2684 9.5835 9.5835 10.5853 10.5853 12.8683 12.8683 14.0520 14.0520 14.5362 14.5362 15.2391 15.2392 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 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1543 PWs) bands (ev): 1.2886 1.2886 3.8423 3.8423 4.5818 4.5818 5.4376 5.4376 5.7512 5.7512 6.4200 6.4200 7.7308 7.7308 9.0394 9.0394 10.6614 10.6614 13.9462 13.9462 14.2697 14.2697 15.6886 15.6887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1535 PWs) bands (ev): 2.3291 2.3291 3.6717 3.6717 4.5522 4.5522 5.4369 5.4369 5.5744 5.5744 6.2215 6.2215 6.8607 6.8607 8.4079 8.4079 9.8383 9.8383 13.8337 13.8337 14.9520 14.9520 16.1681 16.1682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1551 PWs) bands (ev): 1.5267 1.5267 3.7667 3.7667 4.5411 4.5411 5.3840 5.3840 5.7827 5.7827 6.4710 6.4710 6.8507 6.8507 9.9768 9.9768 10.5129 10.5129 13.2657 13.2657 15.6166 15.6167 15.9770 15.9778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1555 PWs) bands (ev): 1.1608 1.1608 3.8819 3.8819 4.5143 4.5143 5.3468 5.3468 5.7909 5.7909 6.4176 6.4176 7.4654 7.4654 9.6298 9.6298 11.5625 11.5625 13.6996 13.6996 15.0410 15.0410 15.2243 15.2243 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 0.8985 0.8985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1543 PWs) bands (ev): 1.2886 1.2886 3.8423 3.8423 4.5818 4.5818 5.4376 5.4376 5.7512 5.7512 6.4200 6.4200 7.7308 7.7308 9.0394 9.0394 10.6614 10.6614 13.9462 13.9462 14.2697 14.2697 15.6886 15.6886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1543 PWs) bands (ev): 1.8991 1.8991 3.6997 3.6997 4.6161 4.6161 5.5597 5.5597 5.8088 5.8088 6.4907 6.4907 6.9952 6.9952 8.8917 8.8917 9.3511 9.3511 13.0631 13.0631 14.0358 14.0358 17.0033 17.0033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1563 PWs) bands (ev): 2.8904 2.8904 3.6096 3.6096 4.3846 4.3846 5.4563 5.4563 5.8752 5.8752 6.1017 6.1017 6.8387 6.8387 7.8728 7.8728 8.9303 8.9303 13.7208 13.7208 14.1577 14.1577 16.3620 16.3620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1553 PWs) bands (ev): 3.2720 3.2720 3.6846 3.6846 4.3641 4.3641 4.8037 4.8037 5.8487 5.8487 6.1988 6.1988 6.9684 6.9684 7.4712 7.4712 9.0907 9.0907 14.0058 14.0058 15.5393 15.5393 15.8717 15.8717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1535 PWs) bands (ev): 2.3291 2.3291 3.6717 3.6717 4.5522 4.5522 5.4369 5.4369 5.5744 5.5744 6.2215 6.2215 6.8607 6.8607 8.4079 8.4079 9.8383 9.8383 13.8337 13.8337 14.9520 14.9520 16.1681 16.1682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1535 PWs) bands (ev): 2.0561 2.0561 3.6196 3.6196 4.5301 4.5301 5.3894 5.3894 5.4593 5.4593 6.4048 6.4048 6.6650 6.6650 9.4828 9.4828 10.5306 10.5306 13.3152 13.3152 15.2782 15.2782 15.6258 15.6258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1535 PWs) bands (ev): 2.3291 2.3291 3.6717 3.6717 4.5522 4.5522 5.4369 5.4369 5.5744 5.5744 6.2215 6.2215 6.8607 6.8607 8.4079 8.4079 9.8383 9.8383 13.8337 13.8337 14.9520 14.9520 16.1681 16.1681 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1563 PWs) bands (ev): 2.8904 2.8904 3.6096 3.6096 4.3846 4.3846 5.4562 5.4562 5.8752 5.8752 6.1017 6.1017 6.8387 6.8387 7.8728 7.8728 8.9303 8.9303 13.7208 13.7208 14.1577 14.1577 16.3620 16.3621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1564 PWs) bands (ev): 3.4539 3.4539 3.6664 3.6664 3.8335 3.8335 5.3967 5.3967 6.0395 6.0395 6.2150 6.2150 6.6369 6.6369 7.9774 7.9774 8.5425 8.5425 13.0340 13.0340 13.8898 13.8898 17.2677 17.2677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1553 PWs) bands (ev): 2.7932 2.7932 3.6188 3.6188 4.4614 4.4614 5.2091 5.2091 5.7111 5.7111 6.2021 6.2021 6.7120 6.7120 8.1987 8.1987 9.4723 9.4723 13.1122 13.1122 15.7365 15.7365 16.2571 16.2571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1535 PWs) bands (ev): 2.3291 2.3291 3.6717 3.6717 4.5522 4.5522 5.4369 5.4369 5.5744 5.5744 6.2215 6.2215 6.8607 6.8607 8.4079 8.4079 9.8383 9.8383 13.8337 13.8337 14.9520 14.9520 16.1681 16.1682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1546 PWs) bands (ev): 2.1485 2.1485 3.7619 3.7619 4.5397 4.5397 5.3946 5.3946 5.6249 5.6249 6.1133 6.1133 7.3439 7.3439 7.9241 7.9241 10.4575 10.4575 13.3130 13.3130 15.7452 15.7452 16.5273 16.5274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1553 PWs) bands (ev): 3.2720 3.2720 3.6846 3.6846 4.3641 4.3641 4.8037 4.8037 5.8487 5.8487 6.1988 6.1988 6.9684 6.9684 7.4712 7.4712 9.0907 9.0907 14.0058 14.0058 15.5393 15.5393 15.8717 15.8717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.6594 ev ! total energy = -75.44769836 Ry Harris-Foulkes estimate = -75.44769836 Ry estimated scf accuracy < 8.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -0.32013490 Ry hartree contribution = 12.65326619 Ry xc contribution = -28.96587873 Ry ewald contribution = -58.81489344 Ry smearing contrib. (-TS) = -0.00005748 Ry convergence has been achieved in 8 iterations Writing output data file Al2Pt.save init_run : 0.62s CPU 0.70s WALL ( 1 calls) electrons : 13.46s CPU 13.94s WALL ( 1 calls) Called by init_run: wfcinit : 0.42s CPU 0.45s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 10.37s CPU 10.75s WALL ( 9 calls) sum_band : 2.57s CPU 2.63s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.03s WALL ( 9 calls) newd : 0.50s CPU 0.51s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 836 calls) cegterg : 9.88s CPU 10.11s WALL ( 396 calls) Called by sum_band: sum_band:bec : 1.16s CPU 1.18s WALL ( 396 calls) addusdens : 0.31s CPU 0.31s WALL ( 9 calls) Called by *egterg: h_psi : 5.60s CPU 5.76s WALL ( 1716 calls) s_psi : 0.38s CPU 0.37s WALL ( 1716 calls) g_psi : 0.00s CPU 0.01s WALL ( 1276 calls) cdiaghg : 3.56s CPU 3.64s WALL ( 1628 calls) cegterg:over : 0.21s CPU 0.22s WALL ( 1276 calls) cegterg:upda : 0.16s CPU 0.17s WALL ( 1276 calls) cegterg:last : 0.06s CPU 0.07s WALL ( 401 calls) cdiaghg:chol : 0.24s CPU 0.20s WALL ( 1628 calls) cdiaghg:inve : 0.03s CPU 0.04s WALL ( 1628 calls) cdiaghg:para : 0.22s CPU 0.26s WALL ( 3256 calls) Called by h_psi: h_psi:vloc : 4.72s CPU 4.89s WALL ( 1716 calls) h_psi:vnl : 0.88s CPU 0.86s WALL ( 1716 calls) add_vuspsi : 0.49s CPU 0.48s WALL ( 1716 calls) General routines calbec : 0.52s CPU 0.49s WALL ( 2112 calls) fft : 0.08s CPU 0.08s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 5.04s CPU 5.21s WALL ( 129176 calls) interpolate : 0.02s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 2.34s CPU 2.59s WALL ( 129521 calls) PWSCF : 16.45s CPU 18.23s WALL This run was terminated on: 18:30:24 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=