Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:41: 3 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 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 42 42 12 1157 1157 189 Max 43 43 13 1159 1159 193 Sum 1519 1519 455 41695 41695 6865 bravais-lattice index = 14 lattice parameter (alat) = 10.5307 a.u. unit-cell volume = 871.9596 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 10.530693 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.243617 celldm(5)= -0.243617 celldm(6)= -0.512767 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.512767 0.858528 0.000000 ) a(3) = ( -0.243617 -0.429264 0.869703 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.597263 0.574909 ) b(2) = ( 0.000000 1.164784 0.574909 ) b(3) = ( 0.000000 0.000000 1.149818 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.7563833 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4292640 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.2436167 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4292640 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 88 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2299636), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4599271), wk = 0.0111111 k( 4) = ( 0.0000000 0.1941307 0.0958182), wk = 0.0111111 k( 5) = ( 0.0000000 0.1941307 0.3257817), wk = 0.0111111 k( 6) = ( 0.0000000 0.1941307 0.5557453), wk = 0.0111111 k( 7) = ( 0.0000000 0.1941307 -0.3641090), wk = 0.0111111 k( 8) = ( 0.0000000 0.1941307 -0.1341454), wk = 0.0111111 k( 9) = ( 0.0000000 0.3882614 0.1916363), wk = 0.0111111 k( 10) = ( 0.0000000 0.3882614 0.4215999), wk = 0.0111111 k( 11) = ( 0.0000000 0.3882614 0.6515634), wk = 0.0111111 k( 12) = ( 0.0000000 0.3882614 -0.2682908), wk = 0.0111111 k( 13) = ( 0.0000000 0.3882614 -0.0383273), wk = 0.0111111 k( 14) = ( 0.0000000 -0.5823922 -0.2874545), wk = 0.0055556 k( 15) = ( 0.0000000 -0.5823922 -0.0574909), wk = 0.0111111 k( 16) = ( 0.0000000 -0.5823922 0.1724727), wk = 0.0111111 k( 17) = ( 0.1666667 0.0995438 0.0958182), wk = 0.0111111 k( 18) = ( 0.1666667 0.0995438 0.3257817), wk = 0.0111111 k( 19) = ( 0.1666667 0.0995438 0.5557453), wk = 0.0111111 k( 20) = ( 0.1666667 0.0995438 -0.3641090), wk = 0.0111111 k( 21) = ( 0.1666667 0.0995438 -0.1341454), wk = 0.0111111 k( 22) = ( 0.1666667 0.2936745 0.1916363), wk = 0.0111111 k( 23) = ( 0.1666667 0.2936745 0.4215999), wk = 0.0111111 k( 24) = ( 0.1666667 0.2936745 0.6515634), wk = 0.0111111 k( 25) = ( 0.1666667 0.2936745 -0.2682908), wk = 0.0111111 k( 26) = ( 0.1666667 0.2936745 -0.0383273), wk = 0.0111111 k( 27) = ( 0.1666667 0.4878052 0.2874545), wk = 0.0111111 k( 28) = ( 0.1666667 0.4878052 0.5174180), wk = 0.0111111 k( 29) = ( 0.1666667 0.4878052 0.7473816), wk = 0.0111111 k( 30) = ( 0.1666667 0.4878052 -0.1724727), wk = 0.0111111 k( 31) = ( 0.1666667 0.4878052 0.0574909), wk = 0.0111111 k( 32) = ( 0.1666667 -0.4828484 -0.1916363), wk = 0.0111111 k( 33) = ( 0.1666667 -0.4828484 0.0383273), wk = 0.0111111 k( 34) = ( 0.1666667 -0.4828484 0.2682908), wk = 0.0111111 k( 35) = ( 0.1666667 -0.4828484 -0.6515634), wk = 0.0111111 k( 36) = ( 0.1666667 -0.4828484 -0.4215999), wk = 0.0111111 k( 37) = ( 0.1666667 -0.2887177 -0.0958182), wk = 0.0111111 k( 38) = ( 0.1666667 -0.2887177 0.1341454), wk = 0.0111111 k( 39) = ( 0.1666667 -0.2887177 0.3641090), wk = 0.0111111 k( 40) = ( 0.1666667 -0.2887177 -0.5557453), wk = 0.0111111 k( 41) = ( 0.1666667 -0.2887177 -0.3257817), wk = 0.0111111 k( 42) = ( 0.1666667 -0.0945870 -0.0000000), wk = 0.0111111 k( 43) = ( 0.1666667 -0.0945870 0.2299636), wk = 0.0222222 k( 44) = ( 0.1666667 -0.0945870 0.4599271), wk = 0.0222222 k( 45) = ( 0.3333333 0.1990875 0.1916363), wk = 0.0111111 k( 46) = ( 0.3333333 0.1990875 0.4215999), wk = 0.0111111 k( 47) = ( 0.3333333 0.1990875 0.6515634), wk = 0.0111111 k( 48) = ( 0.3333333 0.1990875 -0.2682908), wk = 0.0111111 k( 49) = ( 0.3333333 0.1990875 -0.0383273), wk = 0.0111111 k( 50) = ( 0.3333333 0.3932182 0.2874545), wk = 0.0111111 k( 51) = ( 0.3333333 0.3932182 0.5174180), wk = 0.0111111 k( 52) = ( 0.3333333 0.3932182 0.7473816), wk = 0.0111111 k( 53) = ( 0.3333333 0.3932182 -0.1724727), wk = 0.0111111 k( 54) = ( 0.3333333 0.3932182 0.0574909), wk = 0.0111111 k( 55) = ( 0.3333333 0.5873490 0.3832726), wk = 0.0111111 k( 56) = ( 0.3333333 0.5873490 0.6132362), wk = 0.0111111 k( 57) = ( 0.3333333 0.5873490 0.8431997), wk = 0.0111111 k( 58) = ( 0.3333333 0.5873490 -0.0766545), wk = 0.0111111 k( 59) = ( 0.3333333 0.5873490 0.1533090), wk = 0.0111111 k( 60) = ( 0.3333333 -0.3833047 -0.0958182), wk = 0.0111111 k( 61) = ( 0.3333333 -0.3833047 0.1341454), wk = 0.0111111 k( 62) = ( 0.3333333 -0.3833047 0.3641090), wk = 0.0111111 k( 63) = ( 0.3333333 -0.3833047 -0.5557453), wk = 0.0111111 k( 64) = ( 0.3333333 -0.3833047 -0.3257817), wk = 0.0111111 k( 65) = ( 0.3333333 -0.1891739 -0.0000000), wk = 0.0111111 k( 66) = ( 0.3333333 -0.1891739 0.2299636), wk = 0.0222222 k( 67) = ( 0.3333333 -0.1891739 0.4599271), wk = 0.0222222 k( 68) = ( 0.3333333 0.0049568 0.0958182), wk = 0.0111111 k( 69) = ( 0.3333333 0.0049568 0.3257817), wk = 0.0111111 k( 70) = ( 0.3333333 0.0049568 0.5557453), wk = 0.0111111 k( 71) = ( 0.3333333 0.0049568 -0.3641090), wk = 0.0111111 k( 72) = ( 0.3333333 0.0049568 -0.1341454), wk = 0.0111111 k( 73) = ( -0.5000000 -0.2986313 -0.2874545), wk = 0.0055556 k( 74) = ( -0.5000000 -0.2986313 -0.0574909), wk = 0.0111111 k( 75) = ( -0.5000000 -0.2986313 0.1724727), wk = 0.0111111 k( 76) = ( -0.5000000 -0.1045005 -0.1916363), wk = 0.0111111 k( 77) = ( -0.5000000 -0.1045005 0.0383273), wk = 0.0111111 k( 78) = ( -0.5000000 -0.1045005 0.2682908), wk = 0.0111111 k( 79) = ( -0.5000000 -0.1045005 -0.6515634), wk = 0.0111111 k( 80) = ( -0.5000000 -0.1045005 -0.4215999), wk = 0.0111111 k( 81) = ( -0.5000000 0.0896302 -0.0958182), wk = 0.0111111 k( 82) = ( -0.5000000 0.0896302 0.1341454), wk = 0.0111111 k( 83) = ( -0.5000000 0.0896302 0.3641090), wk = 0.0111111 k( 84) = ( -0.5000000 0.0896302 -0.5557453), wk = 0.0111111 k( 85) = ( -0.5000000 0.0896302 -0.3257817), wk = 0.0111111 k( 86) = ( -0.5000000 -0.8810234 -0.5749089), wk = 0.0055556 k( 87) = ( -0.5000000 -0.8810234 -0.3449453), wk = 0.0111111 k( 88) = ( -0.5000000 -0.8810234 -0.1149818), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0111111 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0111111 k( 7) = ( 0.0000000 0.1666667 -0.4000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.1666667 -0.2000000), wk = 0.0111111 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0111111 k( 10) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0111111 k( 11) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0111111 k( 12) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0111111 k( 13) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0111111 k( 14) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 15) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0111111 k( 16) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0111111 k( 18) = ( 0.1666667 0.0000000 0.2000000), wk = 0.0111111 k( 19) = ( 0.1666667 0.0000000 0.4000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.0000000 -0.4000000), wk = 0.0111111 k( 21) = ( 0.1666667 0.0000000 -0.2000000), wk = 0.0111111 k( 22) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0111111 k( 24) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0111111 k( 25) = ( 0.1666667 0.1666667 -0.4000000), wk = 0.0111111 k( 26) = ( 0.1666667 0.1666667 -0.2000000), wk = 0.0111111 k( 27) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0111111 k( 28) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0111111 k( 29) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0111111 k( 30) = ( 0.1666667 0.3333333 -0.4000000), wk = 0.0111111 k( 31) = ( 0.1666667 0.3333333 -0.2000000), wk = 0.0111111 k( 32) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0111111 k( 33) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0111111 k( 34) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0111111 k( 35) = ( 0.1666667 -0.5000000 -0.4000000), wk = 0.0111111 k( 36) = ( 0.1666667 -0.5000000 -0.2000000), wk = 0.0111111 k( 37) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0111111 k( 38) = ( 0.1666667 -0.3333333 0.2000000), wk = 0.0111111 k( 39) = ( 0.1666667 -0.3333333 0.4000000), wk = 0.0111111 k( 40) = ( 0.1666667 -0.3333333 -0.4000000), wk = 0.0111111 k( 41) = ( 0.1666667 -0.3333333 -0.2000000), wk = 0.0111111 k( 42) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0111111 k( 43) = ( 0.1666667 -0.1666667 0.2000000), wk = 0.0222222 k( 44) = ( 0.1666667 -0.1666667 0.4000000), wk = 0.0222222 k( 45) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0111111 k( 46) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0111111 k( 47) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0111111 k( 48) = ( 0.3333333 0.0000000 -0.4000000), wk = 0.0111111 k( 49) = ( 0.3333333 0.0000000 -0.2000000), wk = 0.0111111 k( 50) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0111111 k( 51) = ( 0.3333333 0.1666667 0.2000000), wk = 0.0111111 k( 52) = ( 0.3333333 0.1666667 0.4000000), wk = 0.0111111 k( 53) = ( 0.3333333 0.1666667 -0.4000000), wk = 0.0111111 k( 54) = ( 0.3333333 0.1666667 -0.2000000), wk = 0.0111111 k( 55) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 56) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0111111 k( 57) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0111111 k( 58) = ( 0.3333333 0.3333333 -0.4000000), wk = 0.0111111 k( 59) = ( 0.3333333 0.3333333 -0.2000000), wk = 0.0111111 k( 60) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0111111 k( 61) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0111111 k( 62) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0111111 k( 63) = ( 0.3333333 -0.5000000 -0.4000000), wk = 0.0111111 k( 64) = ( 0.3333333 -0.5000000 -0.2000000), wk = 0.0111111 k( 65) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0111111 k( 66) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0222222 k( 67) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0222222 k( 68) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0111111 k( 69) = ( 0.3333333 -0.1666667 0.2000000), wk = 0.0111111 k( 70) = ( 0.3333333 -0.1666667 0.4000000), wk = 0.0111111 k( 71) = ( 0.3333333 -0.1666667 -0.4000000), wk = 0.0111111 k( 72) = ( 0.3333333 -0.1666667 -0.2000000), wk = 0.0111111 k( 73) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0055556 k( 74) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0111111 k( 75) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0111111 k( 76) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0111111 k( 77) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0111111 k( 78) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0111111 k( 79) = ( -0.5000000 0.1666667 -0.4000000), wk = 0.0111111 k( 80) = ( -0.5000000 0.1666667 -0.2000000), wk = 0.0111111 k( 81) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0111111 k( 82) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0111111 k( 83) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0111111 k( 84) = ( -0.5000000 0.3333333 -0.4000000), wk = 0.0111111 k( 85) = ( -0.5000000 0.3333333 -0.2000000), wk = 0.0111111 k( 86) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 87) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 88) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 41695 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 298, 30) NL pseudopotentials 0.30 Mb ( 149, 132) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1159) G-vector shells 0.00 Mb ( 517) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.55 Mb ( 298, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.12 Mb ( 132, 2, 30) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 21.98682, renormalised to 22.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 32.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.65E-04, avg # of iterations = 2.4 total cpu time spent up to now is 18.1 secs total energy = -49.41671971 Ry Harris-Foulkes estimate = -49.48619781 Ry estimated scf accuracy < 0.11709505 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-04, avg # of iterations = 2.9 total cpu time spent up to now is 24.8 secs total energy = -49.42188507 Ry Harris-Foulkes estimate = -49.46926686 Ry estimated scf accuracy < 0.08990727 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 2.0 total cpu time spent up to now is 30.9 secs total energy = -49.44767516 Ry Harris-Foulkes estimate = -49.45045771 Ry estimated scf accuracy < 0.00662251 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-05, avg # of iterations = 2.8 total cpu time spent up to now is 37.3 secs total energy = -49.44951939 Ry Harris-Foulkes estimate = -49.44974235 Ry estimated scf accuracy < 0.00055844 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.54E-06, avg # of iterations = 8.1 total cpu time spent up to now is 48.0 secs total energy = -49.44961842 Ry Harris-Foulkes estimate = -49.44976429 Ry estimated scf accuracy < 0.00050921 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-06, avg # of iterations = 1.8 total cpu time spent up to now is 53.1 secs total energy = -49.44966646 Ry Harris-Foulkes estimate = -49.44970743 Ry estimated scf accuracy < 0.00010920 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-07, avg # of iterations = 3.8 total cpu time spent up to now is 60.9 secs total energy = -49.44969835 Ry Harris-Foulkes estimate = -49.44970558 Ry estimated scf accuracy < 0.00002754 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.25E-07, avg # of iterations = 2.4 total cpu time spent up to now is 66.4 secs total energy = -49.44970149 Ry Harris-Foulkes estimate = -49.44970263 Ry estimated scf accuracy < 0.00000390 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 4.5 total cpu time spent up to now is 75.2 secs total energy = -49.44970355 Ry Harris-Foulkes estimate = -49.44970359 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-10, avg # of iterations = 5.4 total cpu time spent up to now is 85.0 secs total energy = -49.44970367 Ry Harris-Foulkes estimate = -49.44970367 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-11, avg # of iterations = 4.4 total cpu time spent up to now is 92.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5199 PWs) bands (ev): -0.1276 -0.1276 3.8290 3.8290 5.0685 5.0685 5.6556 5.6556 5.7392 5.7392 5.7699 5.7699 6.4033 6.4033 6.4782 6.4782 6.4850 6.4850 6.8687 6.8687 6.8987 6.8987 6.9228 6.9228 8.8127 8.8128 8.8632 8.8632 9.0771 9.0771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2300 ( 5199 PWs) bands (ev): 0.1169 0.1169 3.9683 3.9683 4.3631 4.3631 5.1908 5.1908 5.8306 5.8306 6.2106 6.2106 6.4468 6.4468 6.5133 6.5133 6.5638 6.5638 6.7227 6.7227 6.7699 6.7699 7.0127 7.0127 8.7836 8.7836 8.8670 8.8671 8.9354 8.9357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4599 ( 5214 PWs) bands (ev): 0.6495 0.6495 3.4037 3.4037 4.2495 4.2495 4.8911 4.8911 5.6817 5.6817 6.1434 6.1434 6.3198 6.3198 6.3769 6.3769 6.5126 6.5126 6.6622 6.6622 7.2073 7.2073 7.2409 7.2409 8.5460 8.5460 8.6155 8.6155 8.6941 8.6941 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 0.7168 0.7168 0.1765 0.1765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1941 0.0958 ( 5204 PWs) bands (ev): 0.1102 0.1102 3.4709 3.4709 4.8557 4.8557 5.4776 5.4776 5.9521 5.9521 5.9939 5.9939 6.2227 6.2227 6.5104 6.5104 6.5646 6.5646 6.8453 6.8453 6.9375 6.9375 7.2138 7.2138 8.5509 8.5509 8.6275 8.6275 8.7889 8.7889 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 0.6106 0.6106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1941 0.3258 ( 5204 PWs) bands (ev): 0.5083 0.5083 3.4517 3.4517 4.0621 4.0621 5.5218 5.5218 5.5485 5.5485 6.2992 6.2992 6.4461 6.4461 6.5211 6.5211 6.6180 6.6180 6.7879 6.7879 6.9406 6.9406 7.0445 7.0445 8.4117 8.4117 8.4954 8.4954 8.7521 8.7521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1941 0.5557 ( 5193 PWs) bands (ev): 0.9155 0.9155 3.3455 3.3455 3.5054 3.5054 5.5061 5.5061 5.7407 5.7407 5.9975 5.9975 6.3042 6.3042 6.4209 6.4209 6.6553 6.6553 6.7480 6.7480 7.0010 7.0010 7.5004 7.5004 8.2062 8.2062 8.3344 8.3344 8.6966 8.6966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1941-0.3641 ( 5204 PWs) bands (ev): 0.5979 0.5979 3.4452 3.4452 3.9132 3.9132 5.5094 5.5094 5.5620 5.5620 6.2976 6.2976 6.3872 6.3872 6.5077 6.5077 6.6256 6.6256 6.7563 6.7563 7.0218 7.0218 7.0718 7.0718 8.3993 8.3993 8.4459 8.4459 8.7568 8.7568 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1941-0.1341 ( 5209 PWs) bands (ev): 0.1503 0.1503 3.4693 3.4693 4.7591 4.7591 5.4548 5.4548 5.8839 5.8839 6.1020 6.1020 6.2682 6.2682 6.5098 6.5098 6.5726 6.5726 6.8092 6.8092 6.9348 6.9348 7.1902 7.1902 8.5043 8.5043 8.6226 8.6226 8.7792 8.7792 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 0.8990 0.8990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3883 0.1916 ( 5189 PWs) bands (ev): 0.7673 0.7673 2.6512 2.6512 4.6570 4.6570 5.2733 5.2733 5.5917 5.5917 6.2448 6.2448 6.6043 6.6043 6.6445 6.6445 6.7972 6.7972 6.8497 6.8497 7.0259 7.0259 7.6504 7.6504 7.9418 7.9418 8.0325 8.0325 8.5607 8.5607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3883 0.4216 ( 5210 PWs) bands (ev): 1.1863 1.1863 2.4558 2.4558 4.1562 4.1562 5.1127 5.1127 5.7757 5.7757 6.1491 6.1491 6.6644 6.6644 6.7365 6.7365 6.8506 6.8506 6.9187 6.9187 7.0626 7.0626 7.3710 7.3710 7.7725 7.7725 8.0377 8.0377 8.9887 8.9887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3883 0.6516 ( 5209 PWs) bands (ev): 1.2967 1.2967 2.4188 2.4188 3.9977 3.9977 5.1536 5.1536 5.6560 5.6560 6.3064 6.3064 6.6706 6.6706 6.7148 6.7148 6.8660 6.8660 6.9329 6.9329 6.9799 6.9799 7.4663 7.4663 7.7106 7.7106 8.0231 8.0231 9.0496 9.0496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3883-0.2683 ( 5201 PWs) bands (ev): 0.8941 0.8941 2.5807 2.5807 4.5436 4.5436 5.1694 5.1694 5.7082 5.7082 6.1396 6.1396 6.6332 6.6332 6.6986 6.6986 6.7719 6.7719 6.9507 6.9507 6.9968 6.9968 7.5229 7.5229 7.8975 7.8975 8.0315 8.0315 8.6628 8.6629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3883-0.0383 ( 5194 PWs) bands (ev): 0.6279 0.6279 2.7453 2.7453 4.6929 4.6929 5.4272 5.4272 5.5843 5.5843 6.1629 6.1629 6.5935 6.5935 6.6523 6.6523 6.8203 6.8203 6.8877 6.8877 7.0659 7.0659 7.5163 7.5163 8.0294 8.0294 8.2439 8.2439 8.5048 8.5048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5824-0.2875 ( 5212 PWs) bands (ev): 1.6835 1.6835 1.6835 1.6835 4.8210 4.8210 4.8223 4.8223 5.7939 5.7939 5.7965 5.7965 6.9056 6.9056 6.9063 6.9063 6.9811 6.9811 6.9822 6.9822 7.3285 7.3285 7.3295 7.3295 7.6866 7.6866 7.6873 7.6873 9.2217 9.2222 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 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5824-0.0575 ( 5209 PWs) bands (ev): 1.4544 1.4544 1.9657 1.9657 4.5275 4.5275 5.0032 5.0032 5.4629 5.4629 6.4536 6.4536 6.6464 6.6464 6.9136 6.9136 6.9287 6.9287 7.0780 7.0780 7.2812 7.2812 7.3432 7.3432 7.4258 7.4258 8.1672 8.1672 8.7936 8.7936 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 0.0110 0.0110 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5824 0.1725 ( 5206 PWs) bands (ev): 1.5374 1.5374 1.8492 1.8492 4.6726 4.6726 4.9196 4.9196 5.5691 5.5691 6.1379 6.1379 6.7883 6.7883 6.9296 6.9296 6.9506 6.9506 7.0442 7.0442 7.2839 7.2839 7.3569 7.3569 7.5066 7.5066 7.9477 7.9477 8.9556 8.9556 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 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0995 0.0958 ( 5204 PWs) bands (ev): 0.1102 0.1102 3.4709 3.4709 4.8557 4.8557 5.4776 5.4776 5.9521 5.9521 5.9939 5.9939 6.2227 6.2227 6.5104 6.5104 6.5646 6.5646 6.8453 6.8453 6.9375 6.9375 7.2138 7.2138 8.5509 8.5509 8.6275 8.6275 8.7889 8.7889 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 0.6106 0.6106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0995 0.3258 ( 5204 PWs) bands (ev): 0.5083 0.5083 3.4517 3.4517 4.0621 4.0621 5.5218 5.5218 5.5485 5.5485 6.2992 6.2992 6.4461 6.4461 6.5211 6.5211 6.6180 6.6180 6.7879 6.7879 6.9406 6.9406 7.0445 7.0445 8.4117 8.4117 8.4954 8.4954 8.7521 8.7521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0995 0.5557 ( 5193 PWs) bands (ev): 0.9155 0.9155 3.3455 3.3455 3.5054 3.5054 5.5061 5.5061 5.7407 5.7407 5.9975 5.9975 6.3042 6.3042 6.4209 6.4209 6.6553 6.6553 6.7480 6.7480 7.0010 7.0010 7.5004 7.5004 8.2062 8.2062 8.3344 8.3344 8.6966 8.6966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0995-0.3641 ( 5204 PWs) bands (ev): 0.5979 0.5979 3.4452 3.4452 3.9132 3.9132 5.5094 5.5094 5.5620 5.5620 6.2976 6.2976 6.3872 6.3872 6.5077 6.5077 6.6256 6.6256 6.7563 6.7563 7.0218 7.0218 7.0718 7.0718 8.3993 8.3993 8.4459 8.4459 8.7567 8.7568 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0995-0.1341 ( 5209 PWs) bands (ev): 0.1503 0.1503 3.4693 3.4693 4.7591 4.7591 5.4548 5.4548 5.8839 5.8839 6.1020 6.1020 6.2682 6.2682 6.5098 6.5098 6.5726 6.5726 6.8092 6.8092 6.9348 6.9348 7.1902 7.1902 8.5043 8.5043 8.6226 8.6226 8.7792 8.7792 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 0.8990 0.8990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2937 0.1916 ( 5196 PWs) bands (ev): 0.6219 0.6219 2.7498 2.7498 4.6908 4.6908 5.4370 5.4370 5.5873 5.5873 6.1529 6.1529 6.5948 6.5948 6.6473 6.6473 6.8295 6.8295 6.8943 6.8943 7.0683 7.0683 7.5014 7.5014 8.0291 8.0291 8.2703 8.2703 8.4975 8.4975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2937 0.4216 ( 5209 PWs) bands (ev): 1.0591 1.0591 2.5698 2.5698 3.9963 3.9963 5.2678 5.2678 6.0971 6.0971 6.3376 6.3376 6.4940 6.4940 6.5707 6.5707 6.7615 6.7615 6.7853 6.7853 7.0570 7.0570 7.2426 7.2426 7.8087 7.8087 8.1846 8.1846 8.7468 8.7468 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 0.1591 0.1591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2937 0.6516 ( 5196 PWs) bands (ev): 1.1752 1.1752 2.5373 2.5373 3.8333 3.8333 5.2261 5.2261 6.2490 6.2490 6.2992 6.2992 6.4766 6.4766 6.5107 6.5107 6.7201 6.7201 6.8129 6.8129 7.0286 7.0286 7.4020 7.4020 7.6985 7.6985 8.1232 8.1232 8.8417 8.8417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2937-0.2683 ( 5193 PWs) bands (ev): 0.7539 0.7539 2.6835 2.6835 4.4538 4.4538 5.4653 5.4653 5.6509 5.6509 6.3585 6.3585 6.5683 6.5683 6.6398 6.6398 6.7447 6.7447 6.8413 6.8413 6.9537 6.9537 7.3909 7.3909 7.9790 7.9790 8.3627 8.3627 8.4275 8.4275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2937-0.0383 ( 5187 PWs) bands (ev): 0.4771 0.4771 2.8404 2.8404 5.1291 5.1291 5.1833 5.1833 5.6371 5.6371 5.7226 5.7226 6.6615 6.6615 6.7352 6.7352 6.9982 6.9982 7.0648 7.0648 7.1026 7.1026 7.6259 7.6259 8.0688 8.0688 8.2760 8.2760 8.6290 8.6290 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4878 0.2875 ( 5212 PWs) bands (ev): 1.4734 1.4734 1.9371 1.9371 4.5658 4.5658 4.9793 4.9793 5.4870 5.4870 6.3625 6.3625 6.6954 6.6954 6.9146 6.9146 6.9355 6.9355 7.0736 7.0736 7.2735 7.2735 7.3520 7.3520 7.4463 7.4463 8.1080 8.1080 8.8335 8.8335 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 0.0192 0.0192 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4878 0.5174 ( 5205 PWs) bands (ev): 1.7304 1.7304 1.7781 1.7781 4.4619 4.4619 4.5121 4.5121 6.1974 6.1974 6.3231 6.3231 6.7178 6.7178 6.7773 6.7773 6.9547 6.9547 7.0044 7.0044 7.0669 7.0669 7.0881 7.0881 7.6578 7.6578 7.7530 7.7530 9.4148 9.4149 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4878 0.7474 ( 5196 PWs) bands (ev): 1.6528 1.6528 1.8045 1.8045 4.5203 4.5203 4.6705 4.6705 5.9363 5.9363 6.2634 6.2634 6.7487 6.7487 6.8453 6.8453 6.9707 6.9707 7.0388 7.0388 7.1401 7.1401 7.1784 7.1784 7.5603 7.5603 7.8398 7.8398 9.2258 9.2258 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 0.9972 0.9972 0.9550 0.9550 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4878-0.1725 ( 5205 PWs) bands (ev): 1.3144 1.3144 2.0912 2.0912 4.6575 4.6575 5.0173 5.0173 5.3397 5.3397 6.3366 6.3366 6.6390 6.6390 6.7801 6.7801 7.0804 7.0804 7.2105 7.2105 7.4005 7.4005 7.4453 7.4453 7.6832 7.6832 8.2801 8.2801 8.5175 8.5175 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 0.6672 0.6672 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4878 0.0575 ( 5205 PWs) bands (ev): 1.2236 1.2236 2.2023 2.2023 4.7054 4.7054 4.8410 4.8410 5.4783 5.4783 6.1788 6.1788 6.6541 6.6541 6.7373 6.7373 7.2852 7.2852 7.3419 7.3419 7.4244 7.4244 7.5754 7.5754 7.8821 7.8821 8.1724 8.1724 8.5534 8.5535 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 0.0082 0.0082 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4828-0.1916 ( 5208 PWs) bands (ev): 1.1158 1.1158 2.4820 2.4820 4.2580 4.2580 5.1036 5.1036 5.8300 5.8300 6.0713 6.0713 6.6560 6.6560 6.7452 6.7452 6.8222 6.8222 6.9317 6.9317 7.0891 7.0891 7.3459 7.3459 7.8080 7.8080 8.0399 8.0399 8.9186 8.9186 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 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4828 0.0383 ( 5204 PWs) bands (ev): 0.9907 0.9907 2.5881 2.5881 4.1107 4.1107 5.2929 5.2929 5.9927 5.9927 6.3227 6.3227 6.5159 6.5159 6.6366 6.6366 6.7627 6.7627 6.8024 6.8024 7.0133 7.0133 7.2412 7.2412 7.8610 7.8610 8.2015 8.2015 8.6930 8.6930 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 0.1734 0.1734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4828 0.2683 ( 5205 PWs) bands (ev): 1.2295 1.2295 2.4012 2.4012 4.3697 4.3697 4.9249 4.9249 5.6877 5.6877 6.0506 6.0506 6.7579 6.7579 6.7821 6.7821 6.9061 6.9061 6.9865 6.9865 7.1356 7.1356 7.2811 7.2811 7.7580 7.7580 8.1199 8.1199 9.0107 9.0108 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 0.9980 0.9980 0.0110 0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4828-0.6516 ( 5215 PWs) bands (ev): 1.5895 1.5895 2.2094 2.2094 4.2895 4.2895 4.7317 4.7317 5.4326 5.4326 6.2537 6.2537 6.6291 6.6291 6.8485 6.8485 6.9889 6.9889 7.1177 7.1177 7.2749 7.2749 7.4377 7.4378 7.8389 7.8389 8.3192 8.3192 8.7352 8.7352 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 0.9995 0.9995 0.0173 0.0173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4828-0.4216 ( 5212 PWs) bands (ev): 1.4910 1.4910 2.2539 2.2539 4.4515 4.4515 4.6279 4.6279 5.5223 5.5223 6.1281 6.1281 6.7952 6.7952 6.8709 6.8709 6.9557 6.9557 7.0750 7.0750 7.1475 7.1475 7.3521 7.3521 7.8071 7.8071 8.3054 8.3054 8.8418 8.8418 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 0.9952 0.9952 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2887-0.0958 ( 5197 PWs) bands (ev): 0.4212 0.4212 3.4569 3.4569 4.2157 4.2157 5.4932 5.4932 5.5951 5.5951 6.2861 6.2861 6.4888 6.4888 6.5190 6.5190 6.6277 6.6277 6.8145 6.8145 6.8340 6.8340 7.0630 7.0630 8.4188 8.4188 8.5396 8.5396 8.7465 8.7466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2887 0.1341 ( 5196 PWs) bands (ev): 0.4585 0.4585 3.4469 3.4469 4.2375 4.2375 5.3963 5.3963 5.5212 5.5212 6.3122 6.3122 6.5018 6.5018 6.5313 6.5313 6.6126 6.6126 6.8584 6.8584 6.8867 6.8867 7.0774 7.0774 8.3326 8.3327 8.5411 8.5411 8.7655 8.7655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2887 0.3641 ( 5201 PWs) bands (ev): 0.8711 0.8711 3.3472 3.3472 4.1390 4.1390 4.8257 4.8257 5.3347 5.3347 6.0814 6.0814 6.5692 6.5692 6.7349 6.7349 6.8450 6.8450 6.9919 6.9919 7.0094 7.0094 7.1655 7.1655 8.0019 8.0019 8.4751 8.4751 8.8519 8.8520 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 0.9820 0.9820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2887-0.5557 ( 5211 PWs) bands (ev): 1.1573 1.1573 3.2684 3.2684 3.7651 3.7651 4.9543 4.9543 5.2814 5.2814 6.0953 6.0953 6.3712 6.3712 6.6606 6.6606 6.8457 6.8457 6.9720 6.9720 7.1689 7.1689 7.4344 7.4344 7.9945 7.9945 8.2834 8.2834 8.6943 8.6943 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 0.9771 0.9771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2887-0.3258 ( 5209 PWs) bands (ev): 0.7892 0.7892 3.3673 3.3673 4.2194 4.2194 4.8548 4.8548 5.3311 5.3311 6.1302 6.1302 6.5626 6.5626 6.7209 6.7209 6.8140 6.8140 6.9865 6.9865 7.0309 7.0309 7.1084 7.1084 8.0253 8.0253 8.4957 8.4957 8.8475 8.8475 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0946-0.0000 ( 5195 PWs) bands (ev): 0.0450 0.0450 3.9278 3.9278 4.5271 4.5271 5.2643 5.2643 5.8960 5.8960 6.1456 6.1456 6.4383 6.4383 6.4539 6.4539 6.4987 6.4987 6.7740 6.7740 6.8343 6.8343 6.9783 6.9783 8.8019 8.8019 8.8726 8.8727 8.9602 8.9603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0946 0.2300 ( 5200 PWs) bands (ev): 0.2808 0.2808 4.0738 4.0738 4.3336 4.3336 4.8190 4.8190 5.4159 5.4159 6.3248 6.3248 6.5717 6.5717 6.5752 6.5752 6.6964 6.6964 6.7805 6.7805 6.8676 6.8676 6.9852 6.9852 8.5279 8.5279 8.6228 8.6228 8.8790 8.8790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0946 0.4599 ( 5198 PWs) bands (ev): 0.7893 0.7893 3.5483 3.5483 4.3743 4.3743 4.5580 4.5580 5.2209 5.2209 6.2110 6.2110 6.3915 6.3915 6.4281 6.4281 6.7408 6.7408 6.8475 6.8475 7.0848 7.0848 7.3110 7.3110 8.2850 8.2850 8.5997 8.5997 8.6791 8.6792 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1991 0.1916 ( 5189 PWs) bands (ev): 0.7673 0.7673 2.6512 2.6512 4.6570 4.6570 5.2733 5.2733 5.5917 5.5917 6.2448 6.2448 6.6043 6.6043 6.6445 6.6445 6.7972 6.7972 6.8497 6.8497 7.0259 7.0259 7.6504 7.6504 7.9418 7.9418 8.0325 8.0325 8.5607 8.5607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1991 0.4216 ( 5210 PWs) bands (ev): 1.1863 1.1863 2.4558 2.4558 4.1562 4.1562 5.1127 5.1127 5.7757 5.7757 6.1491 6.1491 6.6644 6.6644 6.7365 6.7365 6.8506 6.8506 6.9187 6.9187 7.0626 7.0626 7.3710 7.3710 7.7725 7.7725 8.0377 8.0377 8.9887 8.9887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1991 0.6516 ( 5209 PWs) bands (ev): 1.2967 1.2967 2.4188 2.4188 3.9977 3.9977 5.1536 5.1536 5.6560 5.6560 6.3064 6.3064 6.6706 6.6706 6.7148 6.7148 6.8660 6.8660 6.9329 6.9329 6.9799 6.9799 7.4663 7.4663 7.7106 7.7106 8.0231 8.0231 9.0496 9.0496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1991-0.2683 ( 5201 PWs) bands (ev): 0.8941 0.8941 2.5807 2.5807 4.5436 4.5436 5.1694 5.1694 5.7082 5.7082 6.1396 6.1396 6.6332 6.6332 6.6986 6.6986 6.7719 6.7719 6.9507 6.9507 6.9968 6.9968 7.5229 7.5229 7.8975 7.8975 8.0315 8.0315 8.6628 8.6629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1991-0.0383 ( 5194 PWs) bands (ev): 0.6279 0.6279 2.7453 2.7453 4.6929 4.6929 5.4272 5.4272 5.5843 5.5843 6.1629 6.1629 6.5935 6.5935 6.6523 6.6523 6.8203 6.8203 6.8878 6.8878 7.0659 7.0659 7.5163 7.5163 8.0294 8.0294 8.2439 8.2439 8.5048 8.5048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3932 0.2875 ( 5212 PWs) bands (ev): 1.4734 1.4734 1.9371 1.9371 4.5658 4.5658 4.9793 4.9793 5.4870 5.4870 6.3625 6.3625 6.6954 6.6954 6.9146 6.9146 6.9355 6.9355 7.0736 7.0736 7.2735 7.2735 7.3520 7.3520 7.4463 7.4463 8.1080 8.1080 8.8335 8.8335 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 0.0192 0.0192 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3932 0.5174 ( 5205 PWs) bands (ev): 1.7304 1.7304 1.7781 1.7781 4.4619 4.4619 4.5121 4.5121 6.1974 6.1974 6.3231 6.3231 6.7178 6.7178 6.7773 6.7773 6.9547 6.9547 7.0044 7.0044 7.0669 7.0669 7.0881 7.0881 7.6578 7.6578 7.7530 7.7530 9.4148 9.4149 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3932 0.7474 ( 5196 PWs) bands (ev): 1.6528 1.6528 1.8045 1.8045 4.5203 4.5203 4.6705 4.6705 5.9363 5.9363 6.2634 6.2634 6.7487 6.7487 6.8453 6.8453 6.9707 6.9707 7.0388 7.0388 7.1401 7.1401 7.1784 7.1784 7.5603 7.5603 7.8398 7.8398 9.2258 9.2258 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 0.9972 0.9972 0.9550 0.9550 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3932-0.1725 ( 5205 PWs) bands (ev): 1.3144 1.3144 2.0912 2.0912 4.6575 4.6575 5.0173 5.0173 5.3397 5.3397 6.3366 6.3366 6.6390 6.6390 6.7801 6.7801 7.0804 7.0804 7.2105 7.2105 7.4005 7.4005 7.4453 7.4453 7.6832 7.6832 8.2801 8.2801 8.5175 8.5175 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 0.6671 0.6671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3932 0.0575 ( 5205 PWs) bands (ev): 1.2236 1.2236 2.2023 2.2023 4.7054 4.7054 4.8410 4.8410 5.4783 5.4783 6.1788 6.1788 6.6541 6.6541 6.7373 6.7373 7.2852 7.2852 7.3419 7.3419 7.4244 7.4244 7.5754 7.5754 7.8821 7.8821 8.1724 8.1724 8.5534 8.5534 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 0.0082 0.0082 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5873 0.3833 ( 5219 PWs) bands (ev): 1.3385 1.3385 2.4061 2.4061 3.9394 3.9394 5.1804 5.1804 5.5994 5.5994 6.3801 6.3801 6.6523 6.6523 6.7125 6.7125 6.8755 6.8755 6.9166 6.9166 6.9667 6.9667 7.5166 7.5166 7.6801 7.6801 8.0120 8.0120 9.0536 9.0536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5873 0.6132 ( 5201 PWs) bands (ev): 1.2241 1.2241 2.5206 2.5206 3.7816 3.7816 5.2093 5.2093 6.2125 6.2125 6.3094 6.3094 6.4933 6.4933 6.5351 6.5351 6.7064 6.7064 6.8265 6.8265 7.0015 7.0015 7.5694 7.5694 7.5742 7.5742 8.0841 8.0841 8.8857 8.8857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5873 0.8432 ( 5218 PWs) bands (ev): 1.4430 1.4430 2.3191 2.3191 4.0564 4.0564 5.2200 5.2200 5.2561 5.2561 6.4340 6.4340 6.5874 6.5874 6.8209 6.8209 6.8731 6.8731 7.0778 7.0778 7.1153 7.1153 7.3313 7.3313 7.7526 7.7526 8.1254 8.1254 8.9961 8.9961 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 0.9995 0.9995 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5873-0.0767 ( 5218 PWs) bands (ev): 1.7770 1.7770 2.1117 2.1117 4.3609 4.3609 4.4613 4.4613 5.5671 5.5671 6.2057 6.2057 6.5504 6.5504 6.6396 6.6396 7.0086 7.0086 7.2679 7.2679 7.6958 7.6958 7.8449 7.8449 7.9313 7.9313 8.2414 8.2414 8.5111 8.5111 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 0.0287 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5873 0.1533 ( 5218 PWs) bands (ev): 1.6852 1.6852 2.1599 2.1599 4.2810 4.2810 4.6501 4.6501 5.4540 5.4540 6.2936 6.2936 6.5291 6.5291 6.7711 6.7711 7.0171 7.0171 7.1644 7.1644 7.4525 7.4525 7.5950 7.5950 7.8839 7.8839 8.3340 8.3340 8.6004 8.6004 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 0.9834 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3833-0.0958 ( 5196 PWs) bands (ev): 0.8368 0.8368 3.4005 3.4005 3.5715 3.5715 5.4900 5.4900 5.6808 5.6808 6.1005 6.1005 6.3307 6.3307 6.4397 6.4397 6.6467 6.6467 6.7400 6.7400 7.0019 7.0019 7.3892 7.3892 8.2761 8.2761 8.3551 8.3551 8.7192 8.7192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3833 0.1341 ( 5203 PWs) bands (ev): 0.8694 0.8694 3.3785 3.3785 3.6203 3.6203 5.3990 5.3990 5.5845 5.5845 6.1186 6.1186 6.3655 6.3655 6.4477 6.4477 6.7169 6.7169 6.7767 6.7767 6.9872 6.9872 7.4156 7.4156 8.2627 8.2627 8.3007 8.3007 8.7563 8.7563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3833 0.3641 ( 5213 PWs) bands (ev): 1.2267 1.2267 3.2356 3.2356 3.9987 3.9987 4.5830 4.5830 5.3677 5.3677 5.9255 5.9255 6.5261 6.5261 6.7370 6.7370 6.8973 6.8973 7.0264 7.0264 7.2274 7.2274 7.3553 7.3553 7.9126 7.9126 8.3667 8.3667 8.6050 8.6051 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 0.3673 0.3673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3833-0.5557 ( 5220 PWs) bands (ev): 1.4693 1.4693 3.1420 3.1420 4.1017 4.1017 4.2799 4.2799 5.5317 5.5317 5.8052 5.8052 6.4257 6.4257 6.5578 6.5578 6.9443 6.9443 7.1851 7.1851 7.2924 7.2924 7.8187 7.8187 7.9620 7.9620 8.2397 8.2397 8.3156 8.3157 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 0.9286 0.9286 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3833-0.3258 ( 5211 PWs) bands (ev): 1.1563 1.1563 3.2631 3.2631 3.9290 3.9290 4.7330 4.7330 5.3350 5.3350 5.9842 5.9842 6.5095 6.5095 6.7261 6.7261 6.8714 6.8714 6.9818 6.9818 7.2314 7.2314 7.3007 7.3007 7.9394 7.9394 8.3664 8.3664 8.6746 8.6746 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 0.3011 0.3011 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1892-0.0000 ( 5214 PWs) bands (ev): 0.4759 0.4759 3.6869 3.6869 4.1622 4.1622 4.9611 4.9611 5.6585 5.6585 6.3202 6.3202 6.3600 6.3600 6.4764 6.4764 6.4947 6.4947 6.6126 6.6126 7.0669 7.0669 7.1495 7.1495 8.6287 8.6288 8.7199 8.7199 8.7697 8.7697 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 0.9944 0.9944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1892 0.2300 ( 5203 PWs) bands (ev): 0.6862 0.6862 3.8550 3.8550 4.3292 4.3292 4.5249 4.5249 5.0364 5.0364 6.3021 6.3021 6.5004 6.5004 6.6069 6.6069 6.7182 6.7182 6.8650 6.8650 7.0109 7.0109 7.1628 7.1628 8.2651 8.2651 8.5596 8.5596 8.7910 8.7912 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 0.9853 0.9853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1892 0.4599 ( 5226 PWs) bands (ev): 1.1290 1.1290 3.9015 3.9015 4.0858 4.0858 4.4418 4.4418 4.6961 4.6961 6.1248 6.1248 6.4184 6.4184 6.7047 6.7047 6.8664 6.8664 6.9522 6.9522 7.1200 7.1200 7.4008 7.4008 7.8752 7.8752 8.4190 8.4190 8.6764 8.6766 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0050 0.0958 ( 5197 PWs) bands (ev): 0.4212 0.4212 3.4569 3.4569 4.2157 4.2157 5.4932 5.4932 5.5951 5.5951 6.2861 6.2861 6.4888 6.4888 6.5190 6.5190 6.6277 6.6277 6.8145 6.8145 6.8340 6.8340 7.0630 7.0630 8.4188 8.4188 8.5396 8.5396 8.7465 8.7466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0050 0.3258 ( 5209 PWs) bands (ev): 0.7892 0.7892 3.3673 3.3673 4.2194 4.2194 4.8548 4.8548 5.3311 5.3311 6.1302 6.1302 6.5626 6.5626 6.7209 6.7209 6.8140 6.8140 6.9865 6.9865 7.0309 7.0309 7.1084 7.1084 8.0253 8.0253 8.4957 8.4957 8.8474 8.8474 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0050 0.5557 ( 5211 PWs) bands (ev): 1.1573 1.1573 3.2684 3.2684 3.7651 3.7651 4.9543 4.9543 5.2814 5.2814 6.0953 6.0953 6.3712 6.3712 6.6606 6.6606 6.8457 6.8457 6.9720 6.9720 7.1689 7.1689 7.4344 7.4344 7.9945 7.9945 8.2834 8.2834 8.6943 8.6943 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 0.9771 0.9771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0050-0.3641 ( 5201 PWs) bands (ev): 0.8711 0.8711 3.3472 3.3472 4.1390 4.1390 4.8257 4.8257 5.3347 5.3347 6.0814 6.0814 6.5692 6.5692 6.7349 6.7349 6.8450 6.8450 6.9919 6.9919 7.0094 7.0094 7.1655 7.1655 8.0019 8.0019 8.4751 8.4751 8.8516 8.8518 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 0.9820 0.9820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0050-0.1341 ( 5196 PWs) bands (ev): 0.4585 0.4585 3.4469 3.4469 4.2375 4.2375 5.3963 5.3963 5.5212 5.5212 6.3122 6.3122 6.5018 6.5018 6.5313 6.5313 6.6126 6.6126 6.8584 6.8584 6.8867 6.8867 7.0774 7.0774 8.3326 8.3326 8.5411 8.5411 8.7654 8.7655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2986-0.2875 ( 5212 PWs) bands (ev): 1.6835 1.6835 1.6835 1.6835 4.8210 4.8210 4.8223 4.8223 5.7939 5.7939 5.7965 5.7965 6.9056 6.9056 6.9063 6.9063 6.9811 6.9811 6.9822 6.9822 7.3285 7.3285 7.3295 7.3295 7.6866 7.6866 7.6873 7.6873 9.2217 9.2222 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 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2986-0.0575 ( 5209 PWs) bands (ev): 1.4544 1.4544 1.9657 1.9657 4.5275 4.5275 5.0032 5.0032 5.4629 5.4629 6.4536 6.4536 6.6464 6.6464 6.9136 6.9136 6.9287 6.9287 7.0780 7.0780 7.2812 7.2812 7.3432 7.3432 7.4258 7.4258 8.1672 8.1672 8.7936 8.7936 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 0.0110 0.0110 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2986 0.1725 ( 5206 PWs) bands (ev): 1.5374 1.5374 1.8492 1.8492 4.6726 4.6726 4.9196 4.9196 5.5691 5.5691 6.1379 6.1379 6.7883 6.7883 6.9296 6.9296 6.9506 6.9506 7.0442 7.0442 7.2839 7.2839 7.3569 7.3569 7.5066 7.5066 7.9477 7.9477 8.9556 8.9556 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 0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1045-0.1916 ( 5208 PWs) bands (ev): 1.1158 1.1158 2.4820 2.4820 4.2580 4.2580 5.1036 5.1036 5.8300 5.8300 6.0713 6.0713 6.6560 6.6560 6.7452 6.7452 6.8222 6.8222 6.9317 6.9317 7.0891 7.0891 7.3459 7.3459 7.8080 7.8080 8.0399 8.0399 8.9186 8.9187 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 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1045 0.0383 ( 5204 PWs) bands (ev): 0.9907 0.9907 2.5881 2.5881 4.1107 4.1107 5.2929 5.2929 5.9927 5.9927 6.3227 6.3227 6.5159 6.5159 6.6366 6.6366 6.7627 6.7627 6.8024 6.8024 7.0133 7.0133 7.2412 7.2412 7.8610 7.8610 8.2015 8.2015 8.6930 8.6930 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 0.1735 0.1735 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1045 0.2683 ( 5205 PWs) bands (ev): 1.2295 1.2295 2.4012 2.4012 4.3697 4.3697 4.9249 4.9249 5.6877 5.6877 6.0506 6.0506 6.7579 6.7579 6.7821 6.7821 6.9061 6.9061 6.9865 6.9865 7.1356 7.1356 7.2811 7.2811 7.7580 7.7580 8.1199 8.1199 9.0107 9.0107 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 0.9980 0.9980 0.0110 0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1045-0.6516 ( 5215 PWs) bands (ev): 1.5895 1.5895 2.2094 2.2094 4.2895 4.2895 4.7317 4.7317 5.4326 5.4326 6.2537 6.2537 6.6291 6.6291 6.8485 6.8485 6.9889 6.9889 7.1177 7.1177 7.2749 7.2749 7.4377 7.4378 7.8389 7.8389 8.3192 8.3192 8.7352 8.7352 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 0.9995 0.9995 0.0173 0.0173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1045-0.4216 ( 5212 PWs) bands (ev): 1.4910 1.4910 2.2539 2.2539 4.4515 4.4515 4.6279 4.6279 5.5223 5.5223 6.1281 6.1281 6.7952 6.7952 6.8709 6.8709 6.9557 6.9557 7.0750 7.0750 7.1475 7.1475 7.3521 7.3521 7.8071 7.8071 8.3054 8.3054 8.8418 8.8418 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 0.9952 0.9952 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0896-0.0958 ( 5196 PWs) bands (ev): 0.8368 0.8368 3.4005 3.4005 3.5715 3.5715 5.4900 5.4900 5.6808 5.6808 6.1005 6.1005 6.3307 6.3307 6.4397 6.4397 6.6467 6.6467 6.7400 6.7400 7.0019 7.0019 7.3892 7.3892 8.2761 8.2761 8.3551 8.3551 8.7192 8.7192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0896 0.1341 ( 5203 PWs) bands (ev): 0.8694 0.8694 3.3785 3.3785 3.6203 3.6203 5.3990 5.3990 5.5845 5.5845 6.1186 6.1186 6.3655 6.3655 6.4477 6.4477 6.7169 6.7169 6.7767 6.7767 6.9872 6.9872 7.4156 7.4156 8.2627 8.2627 8.3007 8.3007 8.7563 8.7563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0896 0.3641 ( 5213 PWs) bands (ev): 1.2267 1.2267 3.2356 3.2356 3.9987 3.9987 4.5830 4.5830 5.3677 5.3677 5.9255 5.9255 6.5261 6.5261 6.7370 6.7370 6.8973 6.8973 7.0264 7.0264 7.2274 7.2274 7.3553 7.3553 7.9126 7.9126 8.3667 8.3667 8.6050 8.6051 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 0.3673 0.3673 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0896-0.5557 ( 5220 PWs) bands (ev): 1.4693 1.4693 3.1420 3.1420 4.1017 4.1017 4.2799 4.2799 5.5317 5.5317 5.8052 5.8052 6.4257 6.4257 6.5578 6.5578 6.9443 6.9443 7.1851 7.1851 7.2924 7.2924 7.8187 7.8187 7.9620 7.9620 8.2397 8.2397 8.3156 8.3157 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 0.9286 0.9286 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0896-0.3258 ( 5211 PWs) bands (ev): 1.1563 1.1563 3.2631 3.2631 3.9290 3.9290 4.7330 4.7330 5.3350 5.3350 5.9842 5.9842 6.5095 6.5095 6.7261 6.7261 6.8714 6.8714 6.9818 6.9818 7.2314 7.2314 7.3007 7.3007 7.9394 7.9394 8.3664 8.3665 8.6746 8.6746 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 0.3011 0.3011 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8810-0.5749 ( 5200 PWs) bands (ev): 0.7735 0.7735 3.2164 3.2164 4.3083 4.3083 4.8512 4.8512 5.7919 5.7919 5.9202 5.9202 6.3044 6.3044 6.3133 6.3133 6.5269 6.5269 6.6958 6.6958 7.2399 7.2399 7.3445 7.3445 8.4970 8.4970 8.5388 8.5388 8.6605 8.6605 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 0.1881 0.1881 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8810-0.3449 ( 5194 PWs) bands (ev): 0.9606 0.9606 3.4425 3.4425 4.4011 4.4011 4.4944 4.4944 5.1209 5.1209 6.0947 6.0947 6.3270 6.3270 6.4696 6.4696 6.8022 6.8022 6.9993 6.9993 7.0471 7.0471 7.3818 7.3818 8.1696 8.1696 8.5561 8.5561 8.6194 8.6195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8810-0.1150 ( 5230 PWs) bands (ev): 1.3502 1.3502 3.8507 3.8507 4.0000 4.0000 4.2503 4.2503 4.9306 4.9306 5.9359 5.9359 6.3668 6.3668 6.5064 6.5064 6.9439 6.9439 7.0361 7.0361 7.2881 7.2881 7.7241 7.7241 7.7633 7.7633 8.1987 8.1987 8.6477 8.6478 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 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2200 ev ! total energy = -49.44970367 Ry Harris-Foulkes estimate = -49.44970368 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 25.67834689 Ry hartree contribution = 0.24568577 Ry xc contribution = -30.87743343 Ry ewald contribution = -44.49605173 Ry smearing contrib. (-TS) = -0.00025117 Ry convergence has been achieved in 11 iterations Writing output data file Zr2Al.save init_run : 4.76s CPU 4.93s WALL ( 1 calls) electrons : 85.12s CPU 86.68s WALL ( 1 calls) Called by init_run: wfcinit : 4.66s CPU 4.76s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 73.93s CPU 75.36s WALL ( 12 calls) sum_band : 10.74s CPU 10.85s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.04s WALL ( 12 calls) newd : 0.40s CPU 0.41s WALL ( 12 calls) mix_rho : 0.01s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.21s WALL ( 2200 calls) cegterg : 69.50s CPU 70.49s WALL ( 1057 calls) Called by sum_band: sum_band:bec : 2.34s CPU 2.15s WALL ( 1056 calls) addusdens : 0.20s CPU 0.20s WALL ( 12 calls) Called by *egterg: h_psi : 51.48s CPU 52.68s WALL ( 4875 calls) s_psi : 1.91s CPU 1.91s WALL ( 4875 calls) g_psi : 0.14s CPU 0.12s WALL ( 3730 calls) cdiaghg : 14.42s CPU 14.38s WALL ( 4699 calls) cegterg:over : 1.78s CPU 1.82s WALL ( 3730 calls) cegterg:upda : 1.68s CPU 1.63s WALL ( 3730 calls) cegterg:last : 0.60s CPU 0.64s WALL ( 1164 calls) cdiaghg:chol : 0.91s CPU 0.88s WALL ( 4699 calls) cdiaghg:inve : 0.20s CPU 0.28s WALL ( 4699 calls) cdiaghg:para : 0.90s CPU 0.93s WALL ( 9398 calls) Called by h_psi: h_psi:vloc : 45.90s CPU 46.95s WALL ( 4875 calls) h_psi:vnl : 5.51s CPU 5.61s WALL ( 4875 calls) add_vuspsi : 2.71s CPU 2.79s WALL ( 4875 calls) General routines calbec : 3.41s CPU 3.51s WALL ( 5931 calls) fft : 0.05s CPU 0.05s WALL ( 230 calls) fftw : 50.18s CPU 51.37s WALL ( 472012 calls) Parallel routines fft_scatter : 17.08s CPU 17.71s WALL ( 472242 calls) PWSCF : 1m33.44s CPU 1m37.39s WALL This run was terminated on: 19:42:40 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=