Program PWSCF v.5.1.1 starts on 28Aug2015 at 7: 5:19 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 26 7 2432 604 94 Max 68 27 8 2433 628 99 Sum 3145 1261 367 116749 29603 4645 bravais-lattice index = 14 lattice parameter (alat) = 8.0228 a.u. unit-cell volume = 365.1393 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 71.0000 Ry charge density cutoff = 711.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.022773 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 Be read from file: /home/autes/Pseudo/Be.rel-pbe-sl-rrkjus_psl.1.0.0.UPF MD5 check sum: 3d54b317f5f631cde3ecbcbec2334fee Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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: /home/autes/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 Be 4.00 9.01220 Be( 1.00) Pt 10.00 195.08400 Pt( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 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: 116749 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 29603 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 164, 38) NL pseudopotentials 0.13 Mb ( 82, 104) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2433) G-vector shells 0.01 Mb ( 679) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 164, 152) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 0.12 Mb ( 104, 2, 38) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 29.99905, renormalised to 30.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 42.9 secs per-process dynamical memory: 41.2 Mb Self-consistent Calculation iteration # 1 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 52.6 secs total energy = -212.00170575 Ry Harris-Foulkes estimate = -212.61999243 Ry estimated scf accuracy < 1.35143463 Ry iteration # 2 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.50E-03, avg # of iterations = 2.1 total cpu time spent up to now is 59.2 secs total energy = -212.33605074 Ry Harris-Foulkes estimate = -212.36935486 Ry estimated scf accuracy < 0.09109697 Ry iteration # 3 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 5.7 total cpu time spent up to now is 70.5 secs total energy = -212.37135191 Ry Harris-Foulkes estimate = -212.37607656 Ry estimated scf accuracy < 0.01098527 Ry iteration # 4 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-05, avg # of iterations = 4.9 total cpu time spent up to now is 79.3 secs total energy = -212.37316101 Ry Harris-Foulkes estimate = -212.37492715 Ry estimated scf accuracy < 0.00405558 Ry iteration # 5 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.35E-05, avg # of iterations = 3.8 total cpu time spent up to now is 86.8 secs total energy = -212.37424092 Ry Harris-Foulkes estimate = -212.37445276 Ry estimated scf accuracy < 0.00071403 Ry iteration # 6 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.38E-06, avg # of iterations = 7.2 total cpu time spent up to now is 98.4 secs total energy = -212.37452337 Ry Harris-Foulkes estimate = -212.37451724 Ry estimated scf accuracy < 0.00008099 Ry iteration # 7 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.70E-07, avg # of iterations = 3.5 total cpu time spent up to now is 106.7 secs total energy = -212.37455653 Ry Harris-Foulkes estimate = -212.37454796 Ry estimated scf accuracy < 0.00005588 Ry iteration # 8 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 1.0 total cpu time spent up to now is 111.7 secs total energy = -212.37453698 Ry Harris-Foulkes estimate = -212.37455778 Ry estimated scf accuracy < 0.00006950 Ry iteration # 9 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 2.1 total cpu time spent up to now is 117.5 secs total energy = -212.37454306 Ry Harris-Foulkes estimate = -212.37454637 Ry estimated scf accuracy < 0.00000671 Ry iteration # 10 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 4.6 total cpu time spent up to now is 127.4 secs total energy = -212.37454718 Ry Harris-Foulkes estimate = -212.37454723 Ry estimated scf accuracy < 0.00000282 Ry iteration # 11 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.41E-09, avg # of iterations = 1.7 total cpu time spent up to now is 132.8 secs total energy = -212.37454739 Ry Harris-Foulkes estimate = -212.37454736 Ry estimated scf accuracy < 0.00000094 Ry iteration # 12 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.15E-09, avg # of iterations = 2.1 total cpu time spent up to now is 138.3 secs total energy = -212.37454751 Ry Harris-Foulkes estimate = -212.37454747 Ry estimated scf accuracy < 0.00000036 Ry iteration # 13 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 4.6 total cpu time spent up to now is 147.3 secs total energy = -212.37454774 Ry Harris-Foulkes estimate = -212.37454766 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.05E-11, avg # of iterations = 5.1 total cpu time spent up to now is 157.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3695 PWs) bands (ev): -89.8673 -89.8673 -88.3876 -88.3876 -88.3580 -88.3580 -88.3580 -88.3580 -88.3579 -88.3579 0.1924 0.1924 5.1079 5.1079 5.1079 5.1079 5.7302 5.7302 6.3816 6.3816 6.3816 6.3816 7.4831 7.4831 10.8620 10.8620 11.2297 11.2297 11.2297 11.2297 13.9035 13.9035 14.3924 14.3924 14.6628 14.6628 14.6628 14.6628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 3707 PWs) bands (ev): -89.8673 -89.8673 -88.3865 -88.3865 -88.3590 -88.3590 -88.3580 -88.3580 -88.3580 -88.3580 0.4150 0.4150 4.9965 4.9965 5.0696 5.2224 5.7181 5.7181 6.3175 6.3234 6.3234 6.5649 7.5069 7.5069 9.9507 9.9507 10.8986 10.8986 11.0719 11.1589 14.0503 14.0503 14.0581 14.1841 14.1841 14.3602 15.3401 15.3401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 3693 PWs) bands (ev): -89.8673 -89.8673 -88.3837 -88.3837 -88.3618 -88.3618 -88.3579 -88.3579 -88.3579 -88.3579 1.0594 1.0594 4.4687 4.4687 5.0947 5.2728 5.7901 5.7901 6.3080 6.3080 6.5349 6.8605 7.2665 7.2665 8.7885 8.7885 10.2551 10.2551 10.5133 10.6666 13.6369 13.8377 13.8826 13.8826 14.3003 14.3003 16.3033 16.3033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 3717 PWs) bands (ev): -89.8673 -89.8673 -88.3808 -88.3808 -88.3648 -88.3648 -88.3580 -88.3580 -88.3580 -88.3580 1.9922 1.9922 3.5463 3.5463 5.1407 5.2103 5.7681 5.7681 6.3129 6.3129 6.9909 7.0024 7.0024 7.1534 8.5283 8.5283 9.5155 9.5155 9.8622 9.9604 13.6224 13.6867 13.9902 13.9902 14.5823 14.5823 16.5923 16.5923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 3707 PWs) bands (ev): -89.8673 -89.8673 -88.3865 -88.3865 -88.3590 -88.3590 -88.3580 -88.3580 -88.3579 -88.3579 0.4150 0.4150 4.9965 4.9965 5.0696 5.2224 5.7181 5.7181 6.3175 6.3234 6.3234 6.5649 7.5069 7.5069 9.9507 9.9507 10.8986 10.8986 11.0719 11.1589 14.0503 14.0503 14.0581 14.1841 14.1841 14.3602 15.3401 15.3401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 3683 PWs) bands (ev): -89.8673 -89.8673 -88.3861 -88.3861 -88.3594 -88.3594 -88.3579 -88.3579 -88.3579 -88.3579 0.4895 0.4895 4.9445 4.9445 5.2050 5.2050 5.7537 5.7537 6.1561 6.1561 6.4608 6.4608 7.6966 7.6966 10.0062 10.0062 10.5249 10.5249 10.7141 10.7141 12.9294 12.9294 14.9077 14.9077 15.3231 15.3231 15.5265 15.5265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 3688 PWs) bands (ev): -89.8673 -89.8673 -88.3838 -88.3838 -88.3617 -88.3617 -88.3579 -88.3579 -88.3579 -88.3579 0.9958 0.9961 4.6643 4.7048 5.0613 5.2152 5.7856 5.7999 6.0893 6.1344 6.5472 6.7417 7.6509 7.7596 8.8439 8.9618 9.6700 9.7309 10.4581 10.5710 12.4749 12.6257 14.9184 15.1134 15.2200 15.2359 16.4187 16.5094 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 3703 PWs) bands (ev): -89.8673 -89.8673 -88.3806 -88.3806 -88.3649 -88.3649 -88.3579 -88.3579 -88.3579 -88.3579 1.8657 1.8671 3.9540 3.9599 5.0110 5.0874 5.7400 5.7500 6.2582 6.2827 6.8275 6.8915 7.0765 7.2151 8.6498 8.7742 9.1674 9.1774 9.7627 9.8266 13.0132 13.1292 14.5583 14.5887 15.1115 15.2147 16.2725 16.3132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 3677 PWs) bands (ev): -89.8673 -89.8673 -88.3793 -88.3793 -88.3662 -88.3662 -88.3579 -88.3579 -88.3579 -88.3579 2.4580 2.4621 3.3731 3.3775 5.0133 5.0239 5.6713 5.6855 6.1323 6.3030 6.8033 7.0137 7.1545 7.2372 8.7111 8.7507 8.9380 9.0719 9.5390 9.5523 13.7253 13.7265 14.0071 14.0614 15.1921 15.2459 16.1136 16.1570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 3693 PWs) bands (ev): -89.8673 -89.8673 -88.3817 -88.3817 -88.3638 -88.3638 -88.3580 -88.3580 -88.3579 -88.3579 1.5454 1.5467 4.2645 4.2811 4.9667 5.0543 5.6224 5.7447 6.1894 6.4016 6.8028 7.0450 7.1638 7.2268 8.5972 8.6273 9.1017 9.2098 10.5413 10.5516 13.1458 13.3743 14.0547 14.1121 15.0524 15.0910 16.3393 16.3399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 3683 PWs) bands (ev): -89.8673 -89.8673 -88.3848 -88.3848 -88.3607 -88.3607 -88.3580 -88.3580 -88.3579 -88.3579 0.7801 0.7805 4.7869 4.8527 5.0497 5.2036 5.6989 5.7502 6.1734 6.2391 6.4536 6.6874 7.6160 7.6553 9.1383 9.1436 9.7623 9.9056 11.4265 11.4754 12.7805 13.0689 14.1091 14.1763 14.7908 14.8020 16.3593 16.4166 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 0.9999 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 3693 PWs) bands (ev): -89.8673 -89.8673 -88.3837 -88.3837 -88.3619 -88.3619 -88.3579 -88.3579 -88.3579 -88.3579 1.0594 1.0594 4.4687 4.4687 5.0947 5.2728 5.7901 5.7901 6.3080 6.3080 6.5349 6.8605 7.2665 7.2665 8.7885 8.7885 10.2551 10.2551 10.5133 10.6666 13.6369 13.8377 13.8826 13.8826 14.3003 14.3003 16.3033 16.3033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 3688 PWs) bands (ev): -89.8673 -89.8673 -88.3838 -88.3838 -88.3617 -88.3617 -88.3579 -88.3579 -88.3579 -88.3579 0.9958 0.9961 4.6643 4.7048 5.0612 5.2152 5.7856 5.7999 6.0893 6.1344 6.5472 6.7417 7.6509 7.7596 8.8439 8.9618 9.6700 9.7309 10.4581 10.5709 12.4749 12.6257 14.9184 15.1134 15.2200 15.2359 16.4187 16.5094 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 3663 PWs) bands (ev): -89.8673 -89.8673 -88.3820 -88.3820 -88.3635 -88.3635 -88.3579 -88.3579 -88.3579 -88.3579 1.3512 1.3512 4.6211 4.6211 5.0010 5.0010 5.9399 5.9399 6.0987 6.0987 6.7182 6.7182 8.1032 8.1032 8.4834 8.4834 9.1275 9.1275 9.2670 9.2670 11.9989 11.9989 16.5186 16.5186 16.5690 16.5690 16.7018 16.7018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 3701 PWs) bands (ev): -89.8673 -89.8673 -88.3790 -88.3790 -88.3666 -88.3666 -88.3579 -88.3579 -88.3579 -88.3579 2.0852 2.0868 4.3354 4.3369 4.7002 4.7189 5.9953 6.0006 6.2877 6.2961 6.6730 6.7112 7.1066 7.2209 8.2577 8.2890 8.7990 8.8367 9.2773 9.3856 11.9898 11.9909 15.7054 15.7422 16.2932 16.3157 17.4316 17.5506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 3687 PWs) bands (ev): -89.8673 -89.8673 -88.3767 -88.3767 -88.3689 -88.3689 -88.3579 -88.3579 -88.3579 -88.3579 3.0340 3.0438 3.6165 3.6166 4.5137 4.5257 5.5681 5.5716 6.0580 6.1286 6.6989 6.7851 7.2964 7.3731 8.1257 8.2805 8.7246 8.7537 9.5920 9.6138 12.5499 12.5563 14.8050 14.9189 15.6895 15.7039 17.2789 17.4391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 3693 PWs) bands (ev): -89.8673 -89.8673 -88.3786 -88.3786 -88.3670 -88.3670 -88.3580 -88.3580 -88.3579 -88.3579 2.4098 2.4150 4.1766 4.1989 4.3059 4.3637 5.6042 5.7226 6.2285 6.3842 6.6073 6.6110 7.2345 7.4831 8.0461 8.3559 9.1679 9.2229 9.6595 9.6636 13.5693 13.5805 13.8404 14.0458 15.2745 15.3121 17.0276 17.0368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 3693 PWs) bands (ev): -89.8673 -89.8673 -88.3817 -88.3817 -88.3638 -88.3638 -88.3580 -88.3580 -88.3579 -88.3579 1.5454 1.5467 4.2645 4.2811 4.9667 5.0543 5.6224 5.7447 6.1895 6.4016 6.8028 7.0450 7.1638 7.2268 8.5972 8.6273 9.1017 9.2098 10.5413 10.5517 13.1458 13.3743 14.0547 14.1121 15.0524 15.0910 16.3393 16.3399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 3717 PWs) bands (ev): -89.8673 -89.8673 -88.3807 -88.3807 -88.3648 -88.3648 -88.3580 -88.3580 -88.3579 -88.3579 1.9922 1.9922 3.5463 3.5463 5.1407 5.2103 5.7681 5.7681 6.3129 6.3129 6.9909 7.0024 7.0024 7.1534 8.5283 8.5283 9.5155 9.5155 9.8622 9.9604 13.6224 13.6867 13.9902 13.9902 14.5823 14.5823 16.5923 16.5923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3703 PWs) bands (ev): -89.8673 -89.8673 -88.3806 -88.3806 -88.3649 -88.3649 -88.3579 -88.3579 -88.3579 -88.3579 1.8657 1.8671 3.9540 3.9599 5.0110 5.0874 5.7400 5.7500 6.2582 6.2827 6.8275 6.8915 7.0766 7.2151 8.6498 8.7742 9.1674 9.1774 9.7627 9.8266 13.0132 13.1292 14.5583 14.5887 15.1115 15.2147 16.2725 16.3132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 3701 PWs) bands (ev): -89.8673 -89.8673 -88.3790 -88.3790 -88.3666 -88.3666 -88.3579 -88.3579 -88.3579 -88.3579 2.0852 2.0868 4.3354 4.3369 4.7002 4.7189 5.9953 6.0006 6.2877 6.2961 6.6730 6.7112 7.1066 7.2209 8.2577 8.2890 8.7990 8.8367 9.2773 9.3856 11.9898 11.9909 15.7054 15.7422 16.2932 16.3157 17.4317 17.5507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 3664 PWs) bands (ev): -89.8673 -89.8673 -88.3762 -88.3762 -88.3694 -88.3694 -88.3579 -88.3579 -88.3579 -88.3579 2.5882 2.5882 4.1797 4.1797 4.5511 4.5511 6.2782 6.2782 6.5925 6.5925 6.6508 6.6508 7.0917 7.0917 7.5297 7.5297 7.9883 7.9883 9.4504 9.4504 11.6457 11.6457 16.4938 16.4938 17.3178 17.3178 17.3721 17.3722 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 3688 PWs) bands (ev): -89.8673 -89.8673 -88.3738 -88.3738 -88.3717 -88.3717 -88.3579 -88.3579 -88.3579 -88.3579 3.1188 3.1221 3.9088 3.9362 4.4424 4.4838 5.5008 5.5134 6.4166 6.4271 6.7608 6.7740 7.3461 7.3792 7.7053 7.7175 7.9348 7.9548 9.7475 9.8205 11.6318 11.6886 15.8394 15.8766 16.5312 16.5933 17.8100 17.8114 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 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 3687 PWs) bands (ev): -89.8673 -89.8673 -88.3767 -88.3767 -88.3689 -88.3689 -88.3579 -88.3579 -88.3579 -88.3579 3.0340 3.0437 3.6165 3.6166 4.5137 4.5257 5.5681 5.5716 6.0580 6.1286 6.6989 6.7851 7.2964 7.3731 8.1257 8.2805 8.7246 8.7537 9.5920 9.6138 12.5499 12.5563 14.8050 14.9189 15.6895 15.7039 17.2789 17.4391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 3677 PWs) bands (ev): -89.8673 -89.8673 -88.3793 -88.3793 -88.3662 -88.3662 -88.3579 -88.3579 -88.3579 -88.3579 2.4580 2.4621 3.3731 3.3775 5.0133 5.0239 5.6713 5.6855 6.1323 6.3030 6.8033 7.0137 7.1545 7.2372 8.7111 8.7507 8.9380 9.0719 9.5390 9.5523 13.7253 13.7265 14.0071 14.0614 15.1921 15.2459 16.1136 16.1570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 3688 PWs) bands (ev): -89.8673 -89.8673 -88.3838 -88.3838 -88.3617 -88.3617 -88.3579 -88.3579 -88.3579 -88.3579 0.9958 0.9961 4.6643 4.7048 5.0612 5.2152 5.7856 5.7999 6.0893 6.1344 6.5472 6.7417 7.6509 7.7596 8.8439 8.9618 9.6700 9.7309 10.4581 10.5710 12.4749 12.6257 14.9184 15.1134 15.2200 15.2359 16.4187 16.5094 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3683 PWs) bands (ev): -89.8673 -89.8673 -88.3848 -88.3848 -88.3607 -88.3607 -88.3579 -88.3579 -88.3579 -88.3579 0.7801 0.7805 4.7869 4.8527 5.0497 5.2036 5.6989 5.7502 6.1734 6.2391 6.4536 6.6874 7.6160 7.6553 9.1383 9.1436 9.7623 9.9056 11.4265 11.4754 12.7805 13.0689 14.1091 14.1763 14.7908 14.8020 16.3593 16.4166 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 0.9999 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 3697 PWs) bands (ev): -89.8673 -89.8673 -88.3811 -88.3811 -88.3644 -88.3644 -88.3579 -88.3579 -88.3579 -88.3579 1.6247 1.6262 4.4958 4.5217 4.7828 4.8426 5.6961 5.8391 6.1289 6.3533 6.7925 6.9745 7.2526 7.2972 8.3495 8.7797 8.8344 9.1004 10.0638 10.1122 12.3702 12.5205 14.7812 14.8552 15.8097 16.0412 16.7288 16.9110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 3682 PWs) bands (ev): -89.8673 -89.8673 -88.3781 -88.3781 -88.3675 -88.3675 -88.3579 -88.3579 -88.3579 -88.3579 2.5731 2.5784 3.8244 3.8295 4.6601 4.6946 5.5317 5.5971 6.1813 6.2423 6.6704 6.8441 7.1718 7.3429 8.1747 8.3929 8.8775 8.9315 9.7162 9.7879 12.7980 12.9306 14.4328 14.5900 15.3479 15.6472 16.9286 16.9942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 3703 PWs) bands (ev): -89.8673 -89.8673 -88.3806 -88.3806 -88.3649 -88.3649 -88.3580 -88.3580 -88.3579 -88.3579 1.8657 1.8671 3.9540 3.9599 5.0110 5.0874 5.7400 5.7500 6.2582 6.2827 6.8275 6.8915 7.0766 7.2151 8.6498 8.7742 9.1674 9.1774 9.7627 9.8266 13.0132 13.1292 14.5583 14.5887 15.1115 15.2147 16.2725 16.3132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 3693 PWs) bands (ev): -89.8673 -89.8673 -88.3817 -88.3817 -88.3638 -88.3638 -88.3579 -88.3579 -88.3579 -88.3579 1.5454 1.5467 4.2645 4.2811 4.9667 5.0543 5.6224 5.7447 6.1894 6.4015 6.8028 7.0450 7.1638 7.2268 8.5972 8.6273 9.1017 9.2098 10.5413 10.5516 13.1458 13.3743 14.0547 14.1121 15.0524 15.0910 16.3393 16.3398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 3697 PWs) bands (ev): -89.8673 -89.8673 -88.3811 -88.3811 -88.3644 -88.3644 -88.3579 -88.3579 -88.3579 -88.3579 1.6247 1.6262 4.4958 4.5217 4.7828 4.8426 5.6961 5.8391 6.1289 6.3533 6.7925 6.9745 7.2526 7.2972 8.3495 8.7797 8.8344 9.1004 10.0638 10.1122 12.3702 12.5205 14.7812 14.8552 15.8097 16.0412 16.7289 16.9110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 3701 PWs) bands (ev): -89.8673 -89.8673 -88.3790 -88.3790 -88.3666 -88.3666 -88.3579 -88.3579 -88.3579 -88.3579 2.0852 2.0868 4.3354 4.3369 4.7002 4.7189 5.9953 6.0006 6.2877 6.2961 6.6730 6.7112 7.1066 7.2209 8.2577 8.2890 8.7990 8.8367 9.2773 9.3856 11.9898 11.9909 15.7054 15.7422 16.2932 16.3157 17.4316 17.5507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 3698 PWs) bands (ev): -89.8673 -89.8673 -88.3758 -88.3758 -88.3697 -88.3697 -88.3579 -88.3579 -88.3579 -88.3579 2.8638 2.8685 4.1245 4.1534 4.4768 4.5171 5.2561 5.3041 6.4186 6.4499 6.6773 6.7774 7.2327 7.3652 7.6341 7.7894 8.4237 8.5148 9.9633 10.0321 11.7268 11.8533 15.4455 15.5641 15.8867 15.9092 17.5312 17.5851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 3706 PWs) bands (ev): -89.8673 -89.8673 -88.3750 -88.3750 -88.3706 -88.3706 -88.3580 -88.3580 -88.3579 -88.3579 3.5399 3.5662 3.7080 3.7157 4.1868 4.2422 4.9699 5.0120 6.3267 6.3969 6.7411 6.8061 7.3167 7.4662 7.7013 7.8013 8.5106 8.5557 10.3296 10.3570 12.0670 12.1717 14.7113 14.8820 15.3008 15.5076 17.5457 17.6048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 3682 PWs) bands (ev): -89.8673 -89.8673 -88.3781 -88.3781 -88.3675 -88.3675 -88.3579 -88.3579 -88.3579 -88.3579 2.5731 2.5784 3.8244 3.8295 4.6601 4.6946 5.5317 5.5971 6.1813 6.2423 6.6705 6.8441 7.1718 7.3429 8.1747 8.3929 8.8775 8.9315 9.7162 9.7879 12.7980 12.9306 14.4328 14.5900 15.3479 15.6472 16.9286 16.9942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 3677 PWs) bands (ev): -89.8673 -89.8673 -88.3793 -88.3793 -88.3662 -88.3662 -88.3579 -88.3579 -88.3579 -88.3579 2.4580 2.4621 3.3731 3.3775 5.0133 5.0239 5.6713 5.6855 6.1323 6.3030 6.8033 7.0137 7.1545 7.2372 8.7111 8.7507 8.9381 9.0719 9.5390 9.5523 13.7253 13.7265 14.0071 14.0614 15.1921 15.2459 16.1136 16.1570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 3682 PWs) bands (ev): -89.8673 -89.8673 -88.3781 -88.3781 -88.3675 -88.3675 -88.3579 -88.3579 -88.3579 -88.3579 2.5731 2.5784 3.8244 3.8295 4.6601 4.6946 5.5317 5.5971 6.1813 6.2423 6.6705 6.8441 7.1718 7.3429 8.1747 8.3929 8.8775 8.9315 9.7162 9.7879 12.7980 12.9306 14.4328 14.5900 15.3479 15.6472 16.9286 16.9942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 3698 PWs) bands (ev): -89.8673 -89.8673 -88.3758 -88.3758 -88.3697 -88.3697 -88.3579 -88.3579 -88.3579 -88.3579 2.8638 2.8685 4.1245 4.1534 4.4768 4.5171 5.2561 5.3041 6.4186 6.4499 6.6773 6.7774 7.2327 7.3652 7.6341 7.7894 8.4237 8.5148 9.9633 10.0321 11.7268 11.8533 15.4455 15.5641 15.8867 15.9092 17.5311 17.5850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 3688 PWs) bands (ev): -89.8673 -89.8673 -88.3738 -88.3738 -88.3717 -88.3717 -88.3579 -88.3579 -88.3579 -88.3579 3.1188 3.1221 3.9088 3.9362 4.4424 4.4838 5.5008 5.5134 6.4166 6.4271 6.7608 6.7740 7.3461 7.3792 7.7053 7.7175 7.9348 7.9548 9.7475 9.8205 11.6318 11.6886 15.8394 15.8766 16.5311 16.5933 17.8098 17.8114 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 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 3687 PWs) bands (ev): -89.8673 -89.8673 -88.3767 -88.3767 -88.3689 -88.3689 -88.3579 -88.3579 -88.3579 -88.3579 3.0340 3.0437 3.6165 3.6166 4.5137 4.5257 5.5681 5.5716 6.0580 6.1286 6.6989 6.7851 7.2964 7.3731 8.1257 8.2805 8.7246 8.7537 9.5920 9.6138 12.5499 12.5563 14.8050 14.9189 15.6895 15.7039 17.2789 17.4392 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 3682 PWs) bands (ev): -89.8673 -89.8673 -88.3781 -88.3781 -88.3675 -88.3675 -88.3579 -88.3579 -88.3579 -88.3579 2.5731 2.5784 3.8244 3.8295 4.6601 4.6946 5.5317 5.5971 6.1813 6.2423 6.6705 6.8441 7.1718 7.3429 8.1747 8.3929 8.8775 8.9315 9.7162 9.7879 12.7980 12.9306 14.4328 14.5900 15.3479 15.6472 16.9286 16.9942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 3693 PWs) bands (ev): -89.8673 -89.8673 -88.3786 -88.3786 -88.3670 -88.3670 -88.3580 -88.3580 -88.3579 -88.3579 2.4098 2.4150 4.1766 4.1989 4.3059 4.3637 5.6042 5.7226 6.2285 6.3842 6.6073 6.6110 7.2345 7.4831 8.0461 8.3559 9.1679 9.2229 9.6595 9.6636 13.5693 13.5805 13.8404 14.0458 15.2745 15.3121 17.0276 17.0368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 3706 PWs) bands (ev): -89.8673 -89.8673 -88.3750 -88.3750 -88.3706 -88.3706 -88.3580 -88.3580 -88.3579 -88.3579 3.5399 3.5662 3.7080 3.7157 4.1868 4.2422 4.9699 5.0120 6.3267 6.3969 6.7411 6.8061 7.3167 7.4662 7.7013 7.8013 8.5106 8.5557 10.3296 10.3570 12.0670 12.1717 14.7113 14.8820 15.3008 15.5076 17.5457 17.6048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.5516 ev ! total energy = -212.37454784 Ry Harris-Foulkes estimate = -212.37454776 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -72.94259877 Ry hartree contribution = 34.08835138 Ry xc contribution = -52.36490726 Ry ewald contribution = -121.15539135 Ry smearing contrib. (-TS) = -0.00000184 Ry convergence has been achieved in 14 iterations Writing output data file Be5Pt.save init_run : 7.75s CPU 17.94s WALL ( 1 calls) electrons : 112.71s CPU 115.10s WALL ( 1 calls) Called by init_run: wfcinit : 3.16s CPU 4.19s WALL ( 1 calls) potinit : 0.53s CPU 1.73s WALL ( 1 calls) Called by electrons: c_bands : 94.79s CPU 95.66s WALL ( 14 calls) sum_band : 14.18s CPU 14.58s WALL ( 14 calls) v_of_rho : 0.36s CPU 1.08s WALL ( 15 calls) v_h : 0.02s CPU 0.06s WALL ( 15 calls) v_xc : 0.34s CPU 0.84s WALL ( 15 calls) newd : 2.73s CPU 2.80s WALL ( 15 calls) mix_rho : 0.71s CPU 1.19s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.28s WALL ( 1276 calls) cegterg : 91.81s CPU 92.46s WALL ( 616 calls) Called by sum_band: sum_band:bec : 0.61s CPU 0.90s WALL ( 616 calls) addusdens : 1.18s CPU 1.19s WALL ( 14 calls) Called by *egterg: h_psi : 53.03s CPU 55.07s WALL ( 2924 calls) s_psi : 3.72s CPU 3.77s WALL ( 2924 calls) g_psi : 0.08s CPU 0.16s WALL ( 2264 calls) cdiaghg : 22.85s CPU 22.54s WALL ( 2880 calls) cegterg:over : 6.29s CPU 5.68s WALL ( 2264 calls) cegterg:upda : 0.74s CPU 1.41s WALL ( 2264 calls) cegterg:last : 0.39s CPU 0.63s WALL ( 664 calls) Called by h_psi: h_psi:vloc : 44.39s CPU 45.60s WALL ( 2924 calls) h_psi:vnl : 8.57s CPU 9.31s WALL ( 2924 calls) add_vuspsi : 2.09s CPU 3.11s WALL ( 2924 calls) General routines calbec : 8.51s CPU 7.88s WALL ( 3540 calls) fft : 1.13s CPU 2.12s WALL ( 449 calls) ffts : 0.04s CPU 0.20s WALL ( 116 calls) fftw : 47.73s CPU 48.74s WALL ( 323304 calls) interpolate : 0.31s CPU 0.47s WALL ( 116 calls) Parallel routines fft_scatter : 30.24s CPU 31.14s WALL ( 323869 calls) PWSCF : 2m 8.26s CPU 2m43.23s WALL This run was terminated on: 7: 8: 1 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=