Program PWSCF v.5.1.1 starts on 26Oct2016 at 11:48: 8 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 5* 5 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 29 14 4 1627 570 88 Max 30 15 5 1638 597 95 Sum 1915 955 283 104501 37709 5821 bravais-lattice index = 14 lattice parameter (alat) = 8.2921 a.u. unit-cell volume = 768.5658 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 8.292118 celldm(2)= 1.000000 celldm(3)= 1.556518 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.556518 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.642460 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Sn 14.00 118.71000 Sn( 1.00) Sc 11.00 44.95590 Sc( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7782589 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7782589 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7782589 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7782589 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7782589 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7782589 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1606149), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3212299), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1606149), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3212299), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1606149), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3212299), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1606149), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3212299), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1606149), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3212299), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1606149), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3212299), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1606149), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3212299), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1606149), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3212299), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 104501 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 37709 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 160, 86) NL pseudopotentials 0.25 Mb ( 80, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1638) G-vector shells 0.01 Mb ( 834) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.84 Mb ( 160, 344) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 71.99222, renormalised to 72.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 39.7 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 4.0 total cpu time spent up to now is 24.7 secs total energy = -767.18470358 Ry Harris-Foulkes estimate = -767.36999369 Ry estimated scf accuracy < 0.25403795 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-04, avg # of iterations = 3.4 total cpu time spent up to now is 33.1 secs total energy = -767.13830918 Ry Harris-Foulkes estimate = -767.58513614 Ry estimated scf accuracy < 1.27385327 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-04, avg # of iterations = 3.7 total cpu time spent up to now is 41.6 secs total energy = -767.31774571 Ry Harris-Foulkes estimate = -767.32244438 Ry estimated scf accuracy < 0.00832614 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 5.0 total cpu time spent up to now is 53.1 secs total energy = -767.32090907 Ry Harris-Foulkes estimate = -767.32261449 Ry estimated scf accuracy < 0.00427509 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-06, avg # of iterations = 4.9 total cpu time spent up to now is 61.4 secs total energy = -767.32181575 Ry Harris-Foulkes estimate = -767.32195571 Ry estimated scf accuracy < 0.00038203 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-07, avg # of iterations = 5.1 total cpu time spent up to now is 70.6 secs total energy = -767.32188757 Ry Harris-Foulkes estimate = -767.32189838 Ry estimated scf accuracy < 0.00003417 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-08, avg # of iterations = 4.3 total cpu time spent up to now is 79.2 secs total energy = -767.32189627 Ry Harris-Foulkes estimate = -767.32189834 Ry estimated scf accuracy < 0.00000664 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-09, avg # of iterations = 3.6 total cpu time spent up to now is 86.7 secs total energy = -767.32189737 Ry Harris-Foulkes estimate = -767.32189742 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-10, avg # of iterations = 5.7 total cpu time spent up to now is 99.5 secs total energy = -767.32189751 Ry Harris-Foulkes estimate = -767.32189753 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-11, avg # of iterations = 5.1 total cpu time spent up to now is 107.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4721 PWs) bands (ev): -37.6301 -37.6301 -37.6185 -37.6185 -16.6213 -16.6213 -16.5893 -16.5893 -16.1313 -16.1313 -16.1164 -16.1164 -16.1001 -16.1001 -16.0333 -16.0333 -9.3940 -9.3940 -9.3831 -9.3831 -9.3806 -9.3806 -9.3735 -9.3735 -8.3679 -8.3679 -8.3631 -8.3631 -8.3618 -8.3618 -8.3425 -8.3425 -8.3420 -8.3420 -8.3401 -8.3401 2.2740 2.2740 4.3305 4.3305 7.1275 7.1275 8.2062 8.2062 8.3266 8.3266 8.3732 8.3732 8.4526 8.4526 8.6216 8.6216 8.8499 8.8499 8.8617 8.8617 8.8957 8.8957 9.0691 9.0691 9.3157 9.3157 10.9568 10.9568 11.0555 11.0555 12.0539 12.0539 12.6889 12.6889 12.7004 12.7004 13.2801 13.2801 13.2901 13.2901 13.7756 13.7756 14.0572 14.0572 14.2642 14.2642 14.5652 14.5652 14.8124 14.8124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1606 ( 4739 PWs) bands (ev): -37.6284 -37.6284 -37.6202 -37.6202 -16.6154 -16.6154 -16.5929 -16.5929 -16.1185 -16.1185 -16.1140 -16.1140 -16.1026 -16.1026 -16.0492 -16.0492 -9.3920 -9.3920 -9.3826 -9.3826 -9.3817 -9.3817 -9.3750 -9.3750 -8.3666 -8.3666 -8.3624 -8.3624 -8.3601 -8.3601 -8.3457 -8.3457 -8.3421 -8.3421 -8.3407 -8.3407 2.4702 2.4702 3.8253 3.8253 7.6628 7.6628 8.2291 8.2291 8.3456 8.3456 8.3462 8.3462 8.4339 8.4339 8.5502 8.5502 8.8606 8.8606 8.8771 8.8771 8.8974 8.8974 9.0281 9.0281 9.6159 9.6159 11.1627 11.1627 11.2691 11.2691 11.8654 11.8654 12.5513 12.5513 12.6647 12.6647 12.8293 12.8293 12.8356 12.8356 13.7153 13.7153 13.7988 13.7988 13.8835 13.8835 14.2216 14.2216 15.1629 15.1629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3212 ( 4746 PWs) bands (ev): -37.6243 -37.6243 -37.6243 -37.6243 -16.6029 -16.6029 -16.6029 -16.6029 -16.1083 -16.1083 -16.1083 -16.1083 -16.0853 -16.0853 -16.0853 -16.0853 -9.3873 -9.3873 -9.3873 -9.3873 -9.3784 -9.3784 -9.3784 -9.3784 -8.3642 -8.3642 -8.3642 -8.3642 -8.3530 -8.3530 -8.3530 -8.3530 -8.3417 -8.3417 -8.3417 -8.3417 3.0307 3.0307 3.0307 3.0307 8.2805 8.2805 8.2805 8.2805 8.2859 8.2859 8.2859 8.2859 8.3914 8.3914 8.3914 8.3914 8.8753 8.8753 8.8753 8.8753 8.9461 8.9461 8.9461 8.9461 10.7155 10.7155 10.7155 10.7155 11.7311 11.7311 11.7311 11.7311 11.8484 11.8484 11.8484 11.8484 13.2246 13.2246 13.2246 13.2246 13.2316 13.2316 13.2316 13.2316 13.8029 13.8029 13.8029 13.8029 15.5954 15.5954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 4761 PWs) bands (ev): -37.6300 -37.6300 -37.6184 -37.6184 -16.6222 -16.6220 -16.5909 -16.5906 -16.1317 -16.1314 -16.1184 -16.1184 -16.1020 -16.1020 -16.0341 -16.0337 -9.3931 -9.3921 -9.3832 -9.3825 -9.3804 -9.3803 -9.3740 -9.3740 -8.3671 -8.3662 -8.3641 -8.3614 -8.3613 -8.3589 -8.3446 -8.3445 -8.3430 -8.3405 -8.3389 -8.3385 2.4841 2.4842 4.4131 4.4139 7.2911 7.3162 8.1861 8.2008 8.2980 8.3255 8.3504 8.3710 8.4563 8.4760 8.6298 8.6382 8.8266 8.8423 8.8675 8.8752 8.8992 8.9299 9.0773 9.0814 9.2783 9.3409 10.3263 10.3637 10.9413 10.9434 11.8271 11.8342 11.9387 11.9587 12.0838 12.0850 12.7805 12.8117 13.4089 13.4124 13.8169 13.8339 14.2005 14.2360 14.2824 14.3524 14.7355 14.7530 14.9555 14.9641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1606 ( 4753 PWs) bands (ev): -37.6283 -37.6283 -37.6201 -37.6201 -16.6164 -16.6161 -16.5943 -16.5940 -16.1189 -16.1186 -16.1160 -16.1160 -16.1043 -16.1043 -16.0498 -16.0495 -9.3916 -9.3906 -9.3840 -9.3832 -9.3801 -9.3800 -9.3749 -9.3749 -8.3660 -8.3659 -8.3642 -8.3605 -8.3584 -8.3584 -8.3474 -8.3471 -8.3421 -8.3403 -8.3393 -8.3391 2.6740 2.6741 3.9596 3.9597 7.6629 7.6797 8.2312 8.2500 8.2876 8.3056 8.3705 8.3909 8.4298 8.4519 8.5736 8.5783 8.8392 8.8650 8.8924 8.8928 8.9170 8.9233 9.0439 9.0443 9.6159 9.6348 10.5275 10.5637 11.1197 11.1208 11.3689 11.3748 11.9044 11.9480 11.9860 11.9959 12.8105 12.8268 13.2135 13.2166 13.4668 13.4725 13.8074 13.8099 14.5244 14.6335 14.7661 14.7702 14.8172 14.8904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3212 ( 4732 PWs) bands (ev): -37.6242 -37.6242 -37.6242 -37.6242 -16.6041 -16.6041 -16.6038 -16.6038 -16.1102 -16.1102 -16.1102 -16.1102 -16.0857 -16.0857 -16.0854 -16.0854 -9.3878 -9.3878 -9.3869 -9.3869 -9.3774 -9.3774 -9.3774 -9.3774 -8.3649 -8.3649 -8.3631 -8.3631 -8.3529 -8.3529 -8.3526 -8.3526 -8.3405 -8.3405 -8.3400 -8.3400 3.2125 3.2125 3.2126 3.2126 8.0792 8.0792 8.0822 8.0822 8.3572 8.3572 8.3726 8.3726 8.4704 8.4704 8.4718 8.4718 8.8712 8.8712 8.8959 8.8959 8.9665 8.9665 8.9706 8.9706 10.5411 10.5411 10.5539 10.5539 11.1911 11.1911 11.2424 11.2424 11.5666 11.5666 11.5699 11.5699 13.0384 13.0384 13.0474 13.0474 13.3214 13.3214 13.3239 13.3239 14.2866 14.2866 14.2879 14.2879 15.3703 15.3713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 4740 PWs) bands (ev): -37.6296 -37.6296 -37.6181 -37.6181 -16.6239 -16.6236 -16.5939 -16.5936 -16.1323 -16.1319 -16.1227 -16.1227 -16.1058 -16.1058 -16.0352 -16.0348 -9.3897 -9.3889 -9.3844 -9.3828 -9.3781 -9.3777 -9.3749 -9.3747 -8.3654 -8.3647 -8.3626 -8.3587 -8.3574 -8.3556 -8.3491 -8.3487 -8.3411 -8.3394 -8.3354 -8.3348 3.0778 3.0779 4.5947 4.5966 7.5320 7.6209 8.0341 8.0695 8.1572 8.1740 8.4005 8.4677 8.5284 8.5837 8.6644 8.6762 8.7650 8.8352 8.8833 8.9106 8.9331 8.9589 9.0453 9.0723 9.2958 9.4036 9.4422 9.5400 10.4422 10.4978 10.7868 10.7929 11.2438 11.2525 11.4500 11.4670 12.3214 12.3271 13.6813 13.6831 13.7233 13.7622 13.9201 13.9728 14.2797 14.2912 14.3360 14.3475 14.6457 14.6477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1606 ( 4728 PWs) bands (ev): -37.6279 -37.6279 -37.6198 -37.6198 -16.6183 -16.6180 -16.5972 -16.5968 -16.1203 -16.1203 -16.1197 -16.1193 -16.1081 -16.1080 -16.0507 -16.0503 -9.3891 -9.3882 -9.3853 -9.3841 -9.3772 -9.3771 -9.3750 -9.3748 -8.3650 -8.3647 -8.3636 -8.3594 -8.3551 -8.3550 -8.3502 -8.3496 -8.3397 -8.3388 -8.3358 -8.3354 3.2457 3.2458 4.2926 4.2932 7.4924 7.5248 7.9442 7.9479 8.3864 8.3960 8.4614 8.4802 8.5030 8.5683 8.6108 8.6202 8.8245 8.8708 8.9149 8.9210 8.9362 8.9782 9.0686 9.0772 9.3289 9.3428 9.9379 9.9581 10.1422 10.1720 10.8876 10.8887 11.2182 11.2252 11.6727 11.6732 12.4816 12.4865 13.2164 13.2307 13.5792 13.5831 13.8624 13.8634 14.2936 14.3135 14.7463 14.7483 14.8914 14.8930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3212 ( 4720 PWs) bands (ev): -37.6239 -37.6239 -37.6239 -37.6239 -16.6065 -16.6065 -16.6062 -16.6062 -16.1145 -16.1145 -16.1144 -16.1144 -16.0863 -16.0863 -16.0859 -16.0859 -9.3874 -9.3874 -9.3864 -9.3864 -9.3758 -9.3758 -9.3757 -9.3757 -8.3647 -8.3647 -8.3623 -8.3623 -8.3527 -8.3527 -8.3517 -8.3517 -8.3374 -8.3374 -8.3371 -8.3371 3.7075 3.7075 3.7077 3.7077 7.6818 7.6818 7.6888 7.6888 8.4510 8.4510 8.4751 8.4751 8.5591 8.5591 8.5704 8.5704 8.8798 8.8798 8.9175 8.9175 9.0002 9.0002 9.0209 9.0209 9.6113 9.6113 9.6297 9.6297 11.0493 11.0493 11.0743 11.0743 11.1960 11.1960 11.2044 11.2044 12.7484 12.7484 12.7624 12.7624 13.5778 13.5778 13.5804 13.5804 14.5145 14.5145 14.5189 14.5189 15.2189 15.2209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4724 PWs) bands (ev): -37.6294 -37.6294 -37.6179 -37.6179 -16.6252 -16.6251 -16.5962 -16.5961 -16.1327 -16.1325 -16.1262 -16.1261 -16.1089 -16.1088 -16.0358 -16.0356 -9.3871 -9.3870 -9.3847 -9.3838 -9.3774 -9.3773 -9.3737 -9.3735 -8.3645 -8.3645 -8.3601 -8.3594 -8.3553 -8.3532 -8.3511 -8.3502 -8.3385 -8.3381 -8.3326 -8.3321 3.8839 3.8842 4.5974 4.5993 6.9781 6.9969 7.9877 7.9971 8.4980 8.5071 8.5155 8.5517 8.5932 8.6382 8.7130 8.7172 8.7764 8.8085 8.8796 8.9206 8.9435 8.9887 9.0154 9.0530 9.1720 9.2104 9.3332 9.3921 9.7513 9.7566 10.6485 10.6521 10.7232 10.7376 10.8913 10.8938 12.0629 12.0652 13.6143 13.6399 13.7550 13.7791 13.8137 13.8164 14.0704 14.0755 14.3857 14.3891 14.5056 14.5094 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1606 ( 4717 PWs) bands (ev): -37.6277 -37.6277 -37.6196 -37.6196 -16.6198 -16.6196 -16.5994 -16.5992 -16.1237 -16.1237 -16.1206 -16.1203 -16.1108 -16.1107 -16.0513 -16.0511 -9.3870 -9.3868 -9.3854 -9.3847 -9.3765 -9.3764 -9.3739 -9.3738 -8.3645 -8.3641 -8.3614 -8.3601 -8.3538 -8.3532 -8.3514 -8.3505 -8.3373 -8.3371 -8.3330 -8.3328 3.9981 3.9984 4.5203 4.5215 6.9339 6.9468 7.6132 7.6153 8.4775 8.5108 8.5407 8.5428 8.6396 8.6487 8.6873 8.6985 8.8052 8.8222 8.8735 8.9087 8.9526 8.9994 9.0360 9.0539 9.1014 9.1498 9.2330 9.2528 10.3068 10.3213 10.6873 10.6889 10.7432 10.7439 11.2943 11.3008 12.2614 12.2623 13.3240 13.3335 13.8082 13.8112 13.9233 13.9303 14.0257 14.0273 14.4100 14.4125 14.5632 14.5640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3212 ( 4718 PWs) bands (ev): -37.6236 -37.6236 -37.6236 -37.6236 -16.6084 -16.6084 -16.6083 -16.6083 -16.1179 -16.1179 -16.1179 -16.1179 -16.0866 -16.0866 -16.0865 -16.0865 -9.3864 -9.3864 -9.3859 -9.3859 -9.3750 -9.3750 -9.3749 -9.3749 -8.3635 -8.3635 -8.3623 -8.3623 -8.3524 -8.3524 -8.3518 -8.3518 -8.3348 -8.3348 -8.3348 -8.3348 4.2744 4.2744 4.2745 4.2745 7.1097 7.1097 7.1131 7.1131 8.5057 8.5057 8.5177 8.5177 8.6537 8.6537 8.6645 8.6645 8.8465 8.8465 8.8629 8.8629 9.0045 9.0045 9.0290 9.0290 9.1334 9.1334 9.1491 9.1491 10.7201 10.7201 10.7266 10.7266 11.2344 11.2344 11.2421 11.2421 12.7719 12.7719 12.7774 12.7774 13.8917 13.8917 13.8930 13.8930 14.1615 14.1615 14.1631 14.1631 15.0798 15.0801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4733 PWs) bands (ev): -37.6297 -37.6297 -37.6182 -37.6182 -16.6234 -16.6231 -16.5931 -16.5927 -16.1321 -16.1317 -16.1215 -16.1215 -16.1048 -16.1048 -16.0349 -16.0344 -9.3907 -9.3896 -9.3840 -9.3827 -9.3786 -9.3784 -9.3749 -9.3746 -8.3661 -8.3641 -8.3637 -8.3586 -8.3583 -8.3571 -8.3477 -8.3476 -8.3418 -8.3397 -8.3367 -8.3357 2.8868 2.8869 4.5498 4.5513 7.5506 7.6183 8.1209 8.1221 8.1514 8.1705 8.3945 8.4379 8.5090 8.5247 8.6655 8.6666 8.8028 8.8435 8.8688 8.8919 8.9223 8.9621 9.0822 9.0826 9.2711 9.3843 9.7277 9.7951 10.4222 10.4291 10.7730 10.8130 11.4876 11.4962 11.7908 11.8016 12.4615 12.4786 13.5886 13.5920 13.8439 13.8730 14.0365 14.0926 14.2797 14.2883 14.4434 14.4436 14.5598 14.5692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1606 ( 4747 PWs) bands (ev): -37.6280 -37.6280 -37.6199 -37.6199 -16.6178 -16.6175 -16.5964 -16.5960 -16.1195 -16.1191 -16.1191 -16.1190 -16.1072 -16.1071 -16.0505 -16.0500 -9.3899 -9.3889 -9.3850 -9.3839 -9.3779 -9.3779 -9.3751 -9.3748 -8.3653 -8.3645 -8.3644 -8.3592 -8.3564 -8.3558 -8.3492 -8.3489 -8.3405 -8.3393 -8.3372 -8.3364 3.0626 3.0628 4.1964 4.1967 7.6055 7.6328 8.0733 8.0807 8.3060 8.3433 8.4222 8.4609 8.4984 8.5110 8.6145 8.6195 8.8275 8.8758 8.9015 8.9099 8.9448 8.9595 9.0695 9.0699 9.5055 9.5237 10.0704 10.1112 10.3792 10.3834 10.6521 10.6604 11.3624 11.3730 11.8363 11.8494 12.6775 12.6914 13.3935 13.3998 13.4160 13.4253 13.7527 13.7603 14.4125 14.4388 14.8765 14.8826 14.9133 14.9206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3212 ( 4726 PWs) bands (ev): -37.6240 -37.6240 -37.6240 -37.6240 -16.6059 -16.6059 -16.6055 -16.6055 -16.1135 -16.1135 -16.1130 -16.1130 -16.0862 -16.0862 -16.0858 -16.0858 -9.3876 -9.3876 -9.3866 -9.3866 -9.3763 -9.3763 -9.3760 -9.3760 -8.3650 -8.3650 -8.3622 -8.3622 -8.3530 -8.3530 -8.3516 -8.3516 -8.3386 -8.3386 -8.3379 -8.3379 3.5524 3.5524 3.5529 3.5529 7.8342 7.8342 7.8495 7.8495 8.3821 8.3821 8.4795 8.4795 8.4959 8.4959 8.5817 8.5817 8.8716 8.8716 8.9183 8.9183 8.9886 8.9886 9.0121 9.0121 9.9113 9.9113 9.9326 9.9326 10.9461 10.9461 10.9841 10.9841 11.1980 11.1980 11.2243 11.2243 13.0610 13.0610 13.0846 13.0846 13.2992 13.2992 13.3087 13.3087 14.6352 14.6352 14.6697 14.6697 15.0164 15.0164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 4725 PWs) bands (ev): -37.6294 -37.6294 -37.6179 -37.6179 -16.6249 -16.6247 -16.5957 -16.5954 -16.1325 -16.1322 -16.1254 -16.1253 -16.1083 -16.1083 -16.0358 -16.0354 -9.3876 -9.3870 -9.3852 -9.3837 -9.3769 -9.3764 -9.3749 -9.3743 -8.3658 -8.3631 -8.3617 -8.3574 -8.3550 -8.3536 -8.3512 -8.3501 -8.3398 -8.3380 -8.3340 -8.3327 3.6002 3.6003 4.6779 4.6801 7.4319 7.4808 7.9592 7.9934 8.1864 8.2231 8.4571 8.4810 8.5832 8.6297 8.6937 8.7317 8.8135 8.8344 8.8741 8.9184 8.9344 8.9666 9.0157 9.0670 9.2734 9.2911 9.5338 9.6118 9.6347 9.6647 9.9648 10.0207 10.9046 10.9267 11.2339 11.2765 12.5047 12.5225 13.6994 13.7358 13.7753 13.8114 13.8394 13.8465 14.1317 14.1440 14.2907 14.3080 14.7306 14.7362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1606 ( 4717 PWs) bands (ev): -37.6277 -37.6277 -37.6196 -37.6196 -16.6195 -16.6192 -16.5989 -16.5986 -16.1229 -16.1229 -16.1201 -16.1197 -16.1105 -16.1104 -16.0512 -16.0509 -9.3873 -9.3868 -9.3856 -9.3845 -9.3763 -9.3759 -9.3749 -9.3744 -8.3651 -8.3632 -8.3626 -8.3586 -8.3541 -8.3533 -8.3512 -8.3502 -8.3386 -8.3373 -8.3344 -8.3336 3.7404 3.7406 4.5086 4.5096 7.3186 7.3454 7.7233 7.7326 8.3838 8.4356 8.4505 8.5122 8.5709 8.6159 8.6723 8.7082 8.8159 8.8509 8.8905 8.9251 8.9541 8.9936 9.0475 9.0782 9.1594 9.1908 9.4432 9.4610 9.9481 10.0039 10.2772 10.3331 10.7964 10.8054 11.4819 11.5001 12.6404 12.6570 13.3261 13.3418 13.6745 13.6824 13.9643 13.9714 14.0204 14.0290 14.5575 14.5594 14.6861 14.6914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3212 ( 4716 PWs) bands (ev): -37.6237 -37.6237 -37.6237 -37.6237 -16.6083 -16.6083 -16.6075 -16.6075 -16.1176 -16.1176 -16.1164 -16.1164 -16.0868 -16.0868 -16.0863 -16.0863 -9.3866 -9.3866 -9.3859 -9.3859 -9.3756 -9.3756 -9.3747 -9.3747 -8.3642 -8.3642 -8.3613 -8.3613 -8.3532 -8.3532 -8.3508 -8.3508 -8.3362 -8.3362 -8.3355 -8.3355 4.1061 4.1061 4.1074 4.1074 7.4076 7.4076 7.4282 7.4282 8.4355 8.4355 8.5149 8.5149 8.5830 8.5830 8.6677 8.6677 8.8444 8.8444 8.9242 8.9242 8.9967 8.9967 9.0580 9.0580 9.2173 9.2173 9.2594 9.2594 10.3448 10.3448 10.3999 10.3999 11.2742 11.2742 11.3208 11.3208 12.8985 12.8985 12.9173 12.9173 13.7160 13.7160 13.7228 13.7228 14.2347 14.2347 14.2488 14.2488 14.9945 14.9945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 4708 PWs) bands (ev): -37.6293 -37.6293 -37.6178 -37.6178 -16.6256 -16.6255 -16.5968 -16.5967 -16.1326 -16.1326 -16.1270 -16.1270 -16.1099 -16.1099 -16.0360 -16.0359 -9.3868 -9.3860 -9.3849 -9.3842 -9.3772 -9.3765 -9.3740 -9.3731 -8.3656 -8.3627 -8.3617 -8.3570 -8.3543 -8.3531 -8.3516 -8.3496 -8.3389 -8.3369 -8.3326 -8.3318 4.2148 4.2152 4.5390 4.5399 7.0265 7.0324 7.9765 7.9798 8.4291 8.4698 8.5293 8.5763 8.6201 8.6815 8.6891 8.7037 8.7645 8.7741 8.8966 8.9173 8.9277 8.9414 8.9643 9.0158 9.0797 9.1666 9.2138 9.2429 9.5305 9.6310 10.2289 10.3337 10.4931 10.5964 10.7922 10.8691 12.5761 12.6034 13.6192 13.6508 13.7342 13.7523 13.7775 13.7815 14.1448 14.1454 14.2727 14.2746 14.3855 14.3936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1606 ( 4716 PWs) bands (ev): -37.6276 -37.6276 -37.6195 -37.6195 -16.6202 -16.6201 -16.5999 -16.5999 -16.1246 -16.1246 -16.1203 -16.1203 -16.1119 -16.1119 -16.0515 -16.0514 -9.3865 -9.3860 -9.3852 -9.3847 -9.3766 -9.3759 -9.3742 -9.3734 -8.3646 -8.3631 -8.3619 -8.3583 -8.3537 -8.3532 -8.3516 -8.3499 -8.3378 -8.3362 -8.3330 -8.3326 4.2906 4.2910 4.5342 4.5348 6.9731 6.9781 7.5951 7.5954 8.4404 8.4418 8.5197 8.5383 8.5919 8.6478 8.6707 8.7099 8.7506 8.7576 8.8858 8.9092 8.9432 8.9565 9.0071 9.0453 9.1119 9.1320 9.1704 9.1777 9.7716 9.8185 10.4522 10.4705 10.6451 10.7255 11.1670 11.1766 12.6617 12.6887 13.3688 13.3781 13.7310 13.7323 13.8833 13.8849 14.1816 14.1847 14.1992 14.2013 14.4836 14.4943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3212 ( 4716 PWs) bands (ev): -37.6236 -37.6236 -37.6236 -37.6236 -16.6093 -16.6093 -16.6084 -16.6084 -16.1194 -16.1194 -16.1180 -16.1180 -16.0871 -16.0871 -16.0866 -16.0866 -9.3859 -9.3859 -9.3855 -9.3855 -9.3756 -9.3756 -9.3742 -9.3742 -8.3631 -8.3631 -8.3613 -8.3613 -8.3533 -8.3533 -8.3507 -8.3507 -8.3351 -8.3351 -8.3344 -8.3344 4.4476 4.4476 4.4491 4.4491 7.0875 7.0875 7.1125 7.1125 8.4551 8.4551 8.5240 8.5240 8.5918 8.5918 8.6683 8.6683 8.7506 8.7506 8.9021 8.9021 8.9601 8.9601 9.0460 9.0460 9.1029 9.1029 9.1478 9.1478 10.1129 10.1129 10.1669 10.1669 11.2980 11.2980 11.3521 11.3521 12.9171 12.9171 12.9317 12.9317 13.9217 13.9217 13.9365 13.9365 14.0512 14.0512 14.0621 14.0621 14.8746 14.8746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4713 PWs) bands (ev): -37.6292 -37.6292 -37.6178 -37.6178 -16.6258 -16.6257 -16.5971 -16.5969 -16.1326 -16.1325 -16.1274 -16.1274 -16.1104 -16.1104 -16.0362 -16.0361 -9.3860 -9.3858 -9.3856 -9.3840 -9.3765 -9.3759 -9.3742 -9.3737 -8.3657 -8.3624 -8.3624 -8.3557 -8.3528 -8.3528 -8.3518 -8.3501 -8.3396 -8.3357 -8.3336 -8.3318 4.2419 4.2426 4.6471 4.6489 7.5832 7.6136 7.6497 7.6705 8.2238 8.2494 8.3611 8.4017 8.5514 8.6119 8.6720 8.6918 8.7161 8.7459 8.8507 8.9009 8.9329 8.9647 8.9875 9.0214 9.0365 9.0905 9.2735 9.2886 9.3483 9.3902 10.1570 10.1726 10.6492 10.6801 10.7844 10.7985 12.9461 12.9518 13.6353 13.6734 13.6921 13.6998 13.8614 13.8784 13.9952 13.9961 14.1748 14.1785 14.5636 14.5721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1606 ( 4720 PWs) bands (ev): -37.6276 -37.6276 -37.6195 -37.6195 -16.6204 -16.6203 -16.6002 -16.6001 -16.1250 -16.1250 -16.1200 -16.1199 -16.1128 -16.1128 -16.0516 -16.0515 -9.3859 -9.3857 -9.3856 -9.3843 -9.3764 -9.3760 -9.3741 -9.3738 -8.3644 -8.3625 -8.3623 -8.3570 -8.3533 -8.3532 -8.3511 -8.3500 -8.3385 -8.3354 -8.3340 -8.3329 4.3245 4.3251 4.6222 4.6234 7.3932 7.4195 7.5249 7.5282 8.2104 8.2163 8.3887 8.4261 8.5638 8.5875 8.6312 8.6471 8.7296 8.7414 8.8891 8.9048 8.9432 8.9917 8.9964 9.0523 9.1174 9.1222 9.2049 9.2431 9.3947 9.3980 10.2328 10.2530 10.7186 10.7552 11.1198 11.1233 13.0383 13.0429 13.3381 13.3496 13.5595 13.5722 13.9668 13.9690 14.0918 14.0943 14.2845 14.2929 14.5221 14.5311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3212 ( 4742 PWs) bands (ev): -37.6235 -37.6235 -37.6235 -37.6235 -16.6098 -16.6098 -16.6085 -16.6085 -16.1201 -16.1201 -16.1180 -16.1180 -16.0874 -16.0874 -16.0867 -16.0867 -9.3858 -9.3858 -9.3851 -9.3851 -9.3761 -9.3761 -9.3739 -9.3739 -8.3627 -8.3627 -8.3604 -8.3604 -8.3539 -8.3539 -8.3500 -8.3500 -8.3358 -8.3358 -8.3347 -8.3347 4.5016 4.5016 4.5037 4.5037 7.2786 7.2786 7.3379 7.3379 8.3152 8.3152 8.3709 8.3709 8.5712 8.5712 8.6079 8.6079 8.7363 8.7363 8.8904 8.8904 9.0115 9.0115 9.0272 9.0272 9.1321 9.1321 9.1932 9.1932 9.6648 9.6648 9.7396 9.7396 11.3240 11.3240 11.3699 11.3699 13.0289 13.0289 13.0382 13.0382 13.7653 13.7653 13.7798 13.7798 14.1677 14.1677 14.1833 14.1833 14.7544 14.7544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1699 ev ! total energy = -767.32189751 Ry Harris-Foulkes estimate = -767.32189752 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -234.67071946 Ry hartree contribution = 178.84481456 Ry xc contribution = -220.61773904 Ry ewald contribution = -490.87825138 Ry smearing contrib. (-TS) = -0.00000219 Ry convergence has been achieved in 10 iterations Writing output data file ScCuSn.save init_run : 3.02s CPU 3.17s WALL ( 1 calls) electrons : 98.01s CPU 99.51s WALL ( 1 calls) Called by init_run: wfcinit : 2.38s CPU 2.43s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 82.78s CPU 83.97s WALL ( 11 calls) sum_band : 12.96s CPU 13.13s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.07s WALL ( 11 calls) newd : 2.21s CPU 2.21s WALL ( 11 calls) mix_rho : 0.04s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.19s WALL ( 552 calls) cegterg : 80.39s CPU 81.54s WALL ( 264 calls) Called by sum_band: sum_band:bec : 3.58s CPU 3.59s WALL ( 264 calls) addusdens : 1.10s CPU 1.10s WALL ( 11 calls) Called by *egterg: h_psi : 37.24s CPU 37.92s WALL ( 1423 calls) s_psi : 7.90s CPU 7.95s WALL ( 1423 calls) g_psi : 0.07s CPU 0.06s WALL ( 1135 calls) cdiaghg : 27.42s CPU 27.84s WALL ( 1375 calls) cegterg:over : 3.56s CPU 3.61s WALL ( 1135 calls) cegterg:upda : 3.00s CPU 3.01s WALL ( 1135 calls) cegterg:last : 1.18s CPU 1.16s WALL ( 264 calls) cdiaghg:chol : 1.39s CPU 1.37s WALL ( 1375 calls) cdiaghg:inve : 1.14s CPU 1.14s WALL ( 1375 calls) cdiaghg:para : 2.52s CPU 2.46s WALL ( 2750 calls) Called by h_psi: h_psi:vloc : 27.22s CPU 27.78s WALL ( 1423 calls) h_psi:vnl : 9.91s CPU 10.03s WALL ( 1423 calls) add_vuspsi : 4.57s CPU 4.60s WALL ( 1423 calls) General routines calbec : 7.18s CPU 7.29s WALL ( 1687 calls) fft : 0.18s CPU 0.19s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 29.53s CPU 30.33s WALL ( 300776 calls) interpolate : 0.07s CPU 0.06s WALL ( 88 calls) Parallel routines fft_scatter : 14.61s CPU 15.08s WALL ( 301199 calls) PWSCF : 1m48.10s CPU 1m56.60s WALL This run was terminated on: 11:50: 5 26Oct2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=