Program PWSCF v.5.1.1 starts on 18Nov2015 at 0: 4:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 145 41 11 5831 877 135 Max 146 42 13 5836 887 138 Sum 6961 1969 571 279973 42309 6527 bravais-lattice index = 14 lattice parameter (alat) = 11.2174 a.u. unit-cell volume = 728.1606 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 803.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.217413 celldm(2)= 1.000000 celldm(3)= 0.595687 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 0.595687 ) 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 1.678733 ) PseudoPot. # 1 for Mn read from file: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1187 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 Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Mn 15.00 54.93800 Mn( 1.00) Ni 10.00 58.69340 Ni( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2398190), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4796380), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.7194570), wk = 0.0114286 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2309401 0.2398190), wk = 0.0685714 k( 7) = ( 0.0000000 0.2309401 0.4796380), wk = 0.0685714 k( 8) = ( 0.0000000 0.2309401 0.7194570), wk = 0.0685714 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4618802 0.2398190), wk = 0.0685714 k( 11) = ( 0.0000000 0.4618802 0.4796380), wk = 0.0685714 k( 12) = ( 0.0000000 0.4618802 0.7194570), wk = 0.0685714 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.3464102 0.2398190), wk = 0.0685714 k( 15) = ( 0.2000000 0.3464102 0.4796380), wk = 0.0685714 k( 16) = ( 0.2000000 0.3464102 0.7194570), wk = 0.0685714 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.5773503 0.2398190), wk = 0.0685714 k( 19) = ( 0.2000000 0.5773503 0.4796380), wk = 0.0685714 k( 20) = ( 0.2000000 0.5773503 0.7194570), wk = 0.0685714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0685714 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0685714 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0685714 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0685714 k( 11) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0685714 k( 12) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0685714 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0685714 k( 15) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0685714 k( 16) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0685714 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0685714 k( 19) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0685714 k( 20) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0685714 Dense grid: 279973 G-vectors FFT dimensions: ( 108, 108, 64) Smooth grid: 42309 G-vectors FFT dimensions: ( 54, 54, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 238, 108) NL pseudopotentials 0.56 Mb ( 119, 306) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 5833) G-vector shells 0.02 Mb ( 2632) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.57 Mb ( 238, 432) Each subspace H/S matrix 2.85 Mb ( 432, 432) Each matrix 1.01 Mb ( 306, 2, 108) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 89.99728, renormalised to 90.00000 Starting wfc are 138 randomized atomic wfcs total cpu time spent up to now is 46.7 secs per-process dynamical memory: 77.0 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 70.8 secs total energy = -974.32789316 Ry Harris-Foulkes estimate = -974.80361872 Ry estimated scf accuracy < 0.99574276 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 3.4 total cpu time spent up to now is 99.3 secs total energy = -973.12334668 Ry Harris-Foulkes estimate = -976.01379286 Ry estimated scf accuracy < 38.28433526 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 3.0 total cpu time spent up to now is 123.9 secs total energy = -974.75131617 Ry Harris-Foulkes estimate = -974.78388172 Ry estimated scf accuracy < 0.44098922 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.90E-04, avg # of iterations = 1.1 total cpu time spent up to now is 140.8 secs total energy = -974.73214847 Ry Harris-Foulkes estimate = -974.76312090 Ry estimated scf accuracy < 0.16194771 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 2.4 total cpu time spent up to now is 162.9 secs total energy = -974.74847359 Ry Harris-Foulkes estimate = -974.76003920 Ry estimated scf accuracy < 0.10734541 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 180.4 secs total energy = -974.75344014 Ry Harris-Foulkes estimate = -974.75371715 Ry estimated scf accuracy < 0.00525325 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.84E-06, avg # of iterations = 4.1 total cpu time spent up to now is 207.9 secs total energy = -974.75422302 Ry Harris-Foulkes estimate = -974.75439040 Ry estimated scf accuracy < 0.00109690 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 2.5 total cpu time spent up to now is 227.8 secs total energy = -974.75436134 Ry Harris-Foulkes estimate = -974.75438125 Ry estimated scf accuracy < 0.00017898 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-07, avg # of iterations = 2.9 total cpu time spent up to now is 248.5 secs total energy = -974.75438856 Ry Harris-Foulkes estimate = -974.75438397 Ry estimated scf accuracy < 0.00000208 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-09, avg # of iterations = 4.0 total cpu time spent up to now is 287.3 secs total energy = -974.75439610 Ry Harris-Foulkes estimate = -974.75439299 Ry estimated scf accuracy < 0.00001084 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-09, avg # of iterations = 3.0 total cpu time spent up to now is 310.7 secs total energy = -974.75439265 Ry Harris-Foulkes estimate = -974.75439689 Ry estimated scf accuracy < 0.00000073 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.14E-10, avg # of iterations = 3.6 total cpu time spent up to now is 338.2 secs total energy = -974.75439998 Ry Harris-Foulkes estimate = -974.75439296 Ry estimated scf accuracy < 0.00000026 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.91E-10, avg # of iterations = 2.0 total cpu time spent up to now is 359.8 secs total energy = -974.75439925 Ry Harris-Foulkes estimate = -974.75440003 Ry estimated scf accuracy < 0.00000014 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 3.1 total cpu time spent up to now is 386.5 secs total energy = -974.75440009 Ry Harris-Foulkes estimate = -974.75439933 Ry estimated scf accuracy < 0.00000012 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 3.0 total cpu time spent up to now is 412.1 secs total energy = -974.75440105 Ry Harris-Foulkes estimate = -974.75440011 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.01E-11, avg # of iterations = 3.1 total cpu time spent up to now is 440.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5291 PWs) bands (ev): -64.2299 -64.2299 -64.2261 -64.2261 -64.2261 -64.2261 -33.8665 -33.8665 -33.8628 -33.8628 -33.8483 -33.8483 -32.6634 -32.6634 -32.6503 -32.6503 -32.6352 -32.6352 -32.5288 -32.5288 -32.5218 -32.5218 -32.5186 -32.5186 1.0821 1.0821 3.1240 3.1240 3.6457 3.6457 8.2879 8.2879 8.2971 8.2971 8.6050 8.6050 8.6073 8.6073 9.8468 9.8468 10.6054 10.6054 10.6870 10.6870 10.7050 10.7050 10.9485 10.9485 11.7481 11.7481 11.7928 11.7928 12.1179 12.1179 12.1198 12.1198 12.2117 12.2117 12.2125 12.2125 12.4593 12.4593 12.4659 12.4659 12.5628 12.5628 12.5983 12.5983 13.5430 13.5430 13.6116 13.6116 13.6780 13.6780 13.7258 13.7258 13.8278 13.8278 13.8398 13.8398 13.8413 13.8413 14.2258 14.2258 14.2486 14.2486 14.6680 14.6680 14.7327 14.7327 14.7840 14.7840 14.9686 14.9686 15.0157 15.0157 15.2944 15.2944 15.3466 15.3466 17.2920 17.2920 17.8263 17.8263 17.8475 17.8475 18.0079 18.0079 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9647 0.9647 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 0.2398 ( 5302 PWs) bands (ev): -64.2299 -64.2299 -64.2260 -64.2260 -64.2260 -64.2260 -33.8669 -33.8669 -33.8632 -33.8631 -33.8488 -33.8488 -32.6638 -32.6638 -32.6507 -32.6507 -32.6358 -32.6357 -32.5295 -32.5295 -32.5224 -32.5222 -32.5192 -32.5192 1.2793 1.2793 3.2097 3.2097 3.7023 3.7023 8.4506 8.4545 8.4610 8.4610 8.7727 8.7727 8.7743 8.7756 9.5075 9.5075 10.2496 10.2496 10.4545 10.4545 10.6241 10.6352 10.6478 10.6478 11.6990 11.6990 11.7384 11.7424 11.8562 11.9060 11.9060 11.9345 12.0162 12.0162 12.3633 12.3633 12.4492 12.4492 12.4526 12.4789 12.7887 12.8246 12.8246 12.8270 13.5475 13.5475 13.6158 13.6472 13.6827 13.6827 13.7509 13.7509 13.7742 13.7742 13.8415 13.8555 13.8591 13.8591 14.2554 14.2588 14.2588 14.2914 14.5620 14.5620 14.6837 14.6837 14.7135 14.7149 14.9084 14.9084 15.2347 15.2347 15.3519 15.3519 15.3812 15.4103 16.4163 16.4163 17.6476 17.6476 17.6887 17.7002 17.7145 17.7145 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0029 0.0029 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 0.4796 ( 5314 PWs) bands (ev): -64.2296 -64.2296 -64.2259 -64.2259 -64.2259 -64.2259 -33.8677 -33.8677 -33.8641 -33.8639 -33.8499 -33.8499 -32.6646 -32.6646 -32.6516 -32.6516 -32.6370 -32.6370 -32.5312 -32.5312 -32.5235 -32.5233 -32.5205 -32.5205 1.8298 1.8298 3.3652 3.3652 3.8375 3.8375 8.6176 8.6176 8.8552 8.8605 8.8624 8.8624 9.0691 9.0691 9.2220 9.2230 9.2230 9.2236 10.1004 10.1004 10.4557 10.4758 10.4830 10.4830 11.5907 11.6157 11.6157 11.6474 11.7317 11.7317 11.7367 11.7791 12.0188 12.0188 12.3574 12.3574 12.4132 12.4715 12.5554 12.5554 12.8949 12.9088 12.9088 12.9187 13.2616 13.2616 13.4727 13.4968 13.4968 13.5408 13.6283 13.6283 13.7349 13.7349 13.9880 13.9918 13.9918 14.0106 14.2979 14.2979 14.3295 14.3645 14.3750 14.3750 14.5725 14.5752 14.5803 14.5803 15.2870 15.2870 15.4643 15.4643 15.4746 15.5143 15.5143 15.5209 16.0731 16.0731 16.6344 16.6344 17.2369 17.2421 17.2619 17.2619 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.0000 0.7195 ( 5296 PWs) bands (ev): -64.2294 -64.2294 -64.2257 -64.2257 -64.2257 -64.2257 -33.8683 -33.8683 -33.8647 -33.8646 -33.8508 -33.8508 -32.6654 -32.6654 -32.6523 -32.6523 -32.6380 -32.6380 -32.5325 -32.5325 -32.5243 -32.5243 -32.5216 -32.5216 2.5595 2.5595 3.2769 3.2769 3.9552 3.9552 7.9453 7.9453 8.1959 8.1959 9.2159 9.2159 9.2168 9.2194 9.7627 9.7647 9.7700 9.7700 9.8034 9.8034 10.2240 10.2379 10.2476 10.2476 11.5766 11.5766 11.5826 11.6167 11.7652 11.7701 11.7701 11.7816 12.0363 12.0363 12.2895 12.2895 12.3431 12.3610 12.7361 12.7361 12.8243 12.8243 12.8636 12.8703 13.0510 13.0510 13.1484 13.1484 13.2262 13.2502 13.2502 13.2561 13.7116 13.7116 14.1422 14.1422 14.1468 14.1496 14.4070 14.4094 14.4094 14.4267 14.4631 14.4631 14.4665 14.4744 14.5129 14.5129 15.4145 15.4145 15.4176 15.4414 15.6308 15.6308 15.7127 15.7127 16.0287 16.0287 16.0734 16.0734 16.9332 16.9335 16.9634 16.9634 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2309-0.0000 ( 5289 PWs) bands (ev): -64.2295 -64.2295 -64.2264 -64.2264 -64.2261 -64.2261 -33.8657 -33.8657 -33.8622 -33.8622 -33.8497 -33.8497 -32.6618 -32.6618 -32.6502 -32.6501 -32.6370 -32.6370 -32.5282 -32.5282 -32.5222 -32.5221 -32.5190 -32.5189 1.2637 1.2637 2.9885 2.9887 3.4381 3.4384 7.7423 7.7438 8.0132 8.0142 9.1425 9.1506 9.3141 9.3213 9.8872 9.8873 10.4388 10.4419 10.6584 10.6595 10.7531 10.7543 11.1330 11.1336 11.6798 11.6938 11.7378 11.7465 11.7688 11.7924 12.0163 12.0411 12.2119 12.2155 12.3452 12.3595 12.4946 12.5336 12.6102 12.6214 12.6929 12.7118 12.7731 12.8041 13.3285 13.3290 13.4833 13.4933 13.6074 13.6270 13.6471 13.6485 13.7537 13.7621 13.8152 13.8378 14.1192 14.1254 14.1791 14.1839 14.3608 14.3628 14.7546 14.7697 14.7964 14.7981 14.8172 14.8237 15.0462 15.0476 15.2494 15.2536 15.3045 15.3062 15.3389 15.3406 17.1320 17.1389 17.3061 17.3085 17.5070 17.5142 18.3653 18.3660 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9874 0.9167 0.9065 0.7054 0.5978 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 0.2309 0.2398 ( 5287 PWs) bands (ev): -64.2295 -64.2295 -64.2263 -64.2263 -64.2260 -64.2260 -33.8660 -33.8660 -33.8626 -33.8626 -33.8502 -33.8502 -32.6622 -32.6621 -32.6506 -32.6505 -32.6375 -32.6375 -32.5289 -32.5289 -32.5227 -32.5226 -32.5196 -32.5195 1.4553 1.4554 3.0873 3.0877 3.5118 3.5123 7.9227 7.9260 8.1542 8.1567 9.2757 9.2854 9.4012 9.4086 9.4929 9.4960 10.3353 10.3383 10.4269 10.4334 10.5250 10.5356 10.7442 10.7488 11.6312 11.6733 11.6951 11.7279 11.7965 11.8128 11.9265 11.9572 12.0508 12.0891 12.3844 12.4068 12.4676 12.4747 12.6440 12.6620 12.7316 12.7846 12.8405 12.8800 13.2841 13.3019 13.5150 13.5312 13.6430 13.6611 13.7251 13.7424 13.7879 13.7933 13.8950 13.9080 14.0035 14.0143 14.2131 14.2268 14.3279 14.3371 14.6031 14.6147 14.7067 14.7177 14.9650 14.9733 15.0320 15.0355 15.3090 15.3260 15.3529 15.3736 15.4044 15.4200 16.4569 16.4593 17.3211 17.3426 17.3491 17.3554 17.5072 17.5110 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 1.0000 1.0000 1.0000 1.0000 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 0.9997 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 0.2309 0.4796 ( 5310 PWs) bands (ev): -64.2293 -64.2293 -64.2262 -64.2262 -64.2259 -64.2259 -33.8668 -33.8668 -33.8635 -33.8634 -33.8512 -33.8512 -32.6631 -32.6630 -32.6515 -32.6514 -32.6387 -32.6387 -32.5305 -32.5305 -32.5239 -32.5237 -32.5209 -32.5209 1.9870 1.9871 3.2904 3.2908 3.6886 3.6891 8.1846 8.1874 8.4521 8.4541 8.8883 8.8929 9.0366 9.0406 9.5783 9.5852 9.8203 9.8308 10.0608 10.0657 10.4326 10.4385 10.5232 10.5255 11.5850 11.6299 11.6451 11.6762 11.8156 11.8407 11.8831 11.9036 11.9846 12.0073 12.3245 12.3477 12.4115 12.4271 12.6611 12.6907 12.7561 12.8002 12.8436 12.8696 13.0809 13.1099 13.4375 13.4534 13.4821 13.5092 13.5792 13.5965 13.7709 13.7876 14.0365 14.0484 14.0813 14.0898 14.2967 14.3268 14.3702 14.3768 14.4750 14.4930 14.6309 14.6460 14.7746 14.7850 15.1541 15.1647 15.3793 15.3976 15.6089 15.6248 15.7515 15.7675 16.1943 16.2010 16.4282 16.4305 17.0983 17.1315 17.2483 17.2741 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9821 0.9623 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 0.2309 0.7195 ( 5300 PWs) bands (ev): -64.2291 -64.2291 -64.2260 -64.2260 -64.2257 -64.2257 -33.8675 -33.8675 -33.8641 -33.8641 -33.8521 -33.8521 -32.6638 -32.6638 -32.6522 -32.6522 -32.6397 -32.6396 -32.5318 -32.5318 -32.5248 -32.5247 -32.5220 -32.5220 2.6801 2.6801 3.2872 3.2873 3.8443 3.8445 7.7096 7.7105 8.0675 8.0678 9.0550 9.0583 9.2156 9.2176 9.4881 9.4924 9.9730 9.9733 10.0810 10.0846 10.2625 10.2704 10.3435 10.3495 11.6512 11.6716 11.6906 11.7212 11.8251 11.8493 11.8691 11.8900 12.0911 12.0986 12.2329 12.2370 12.2879 12.3014 12.7034 12.7240 12.7770 12.8032 12.8278 12.8718 12.9628 13.0073 13.0656 13.0990 13.1453 13.1629 13.1841 13.1990 13.7526 13.7588 14.1056 14.1241 14.1968 14.2142 14.4201 14.4370 14.4994 14.5265 14.5451 14.5662 14.5857 14.6153 14.6789 14.6979 15.1692 15.1729 15.2794 15.2931 15.8080 15.8284 15.8633 15.8777 16.0580 16.0655 16.3840 16.3903 16.9762 16.9977 17.0465 17.0636 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 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 0.4619-0.0000 ( 5252 PWs) bands (ev): -64.2288 -64.2288 -64.2271 -64.2271 -64.2260 -64.2260 -33.8647 -33.8647 -33.8600 -33.8599 -33.8529 -33.8529 -32.6586 -32.6586 -32.6498 -32.6497 -32.6405 -32.6404 -32.5270 -32.5269 -32.5230 -32.5229 -32.5196 -32.5195 1.7667 1.7668 2.4916 2.4919 3.1631 3.1634 7.3603 7.3607 8.3271 8.3284 9.0078 9.0132 9.8860 9.8932 9.9630 9.9640 10.3233 10.3242 10.7829 10.7895 10.7981 10.7998 11.2756 11.2840 11.4044 11.4116 11.6825 11.6955 11.8995 11.9162 12.0442 12.0756 12.4167 12.4395 12.5140 12.5144 12.5274 12.5454 12.6093 12.6105 12.7431 12.7694 12.8922 12.8942 13.0726 13.0741 13.3625 13.3747 13.5432 13.5558 13.6170 13.6182 13.6714 13.6756 13.9714 14.0025 14.0670 14.0670 14.3701 14.3801 14.3943 14.3971 14.8373 14.8384 14.9034 14.9087 15.0212 15.0266 15.1116 15.1309 15.2808 15.2999 15.3785 15.3877 16.0735 16.0804 16.5453 16.5495 16.9021 16.9057 16.9807 16.9863 17.8485 17.8514 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3528 0.3346 0.0042 0.0029 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 0.4619 0.2398 ( 5279 PWs) bands (ev): -64.2287 -64.2287 -64.2270 -64.2270 -64.2260 -64.2260 -33.8651 -33.8650 -33.8604 -33.8603 -33.8534 -33.8534 -32.6591 -32.6589 -32.6502 -32.6501 -32.6410 -32.6409 -32.5277 -32.5276 -32.5237 -32.5235 -32.5202 -32.5201 1.9406 1.9407 2.6289 2.6296 3.2531 3.2542 7.5470 7.5493 8.3821 8.3828 8.9904 8.9938 9.5912 9.6029 10.0132 10.0212 10.3468 10.3543 10.3868 10.3891 10.5098 10.5179 10.9740 10.9970 11.5765 11.5819 11.6989 11.7193 11.8180 11.8486 12.0641 12.0846 12.2895 12.3142 12.4187 12.4431 12.5376 12.5594 12.5884 12.6198 12.6641 12.7042 12.8568 12.9078 13.0991 13.1231 13.3863 13.4221 13.5601 13.5664 13.6260 13.6570 13.8627 13.8927 13.9510 13.9551 14.0271 14.0782 14.3292 14.3356 14.4030 14.4170 14.6532 14.6720 14.7743 14.8119 15.1164 15.1277 15.2598 15.2803 15.3940 15.4033 15.6784 15.6832 15.7572 15.7666 16.2528 16.2661 16.6613 16.6766 17.0437 17.0656 17.1334 17.1444 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9824 0.7788 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 0.4619 0.4796 ( 5286 PWs) bands (ev): -64.2285 -64.2285 -64.2269 -64.2269 -64.2259 -64.2259 -33.8659 -33.8658 -33.8613 -33.8612 -33.8544 -33.8544 -32.6600 -32.6598 -32.6512 -32.6511 -32.6421 -32.6420 -32.5291 -32.5291 -32.5250 -32.5248 -32.5215 -32.5214 2.4129 2.4133 2.9724 2.9735 3.4610 3.4626 7.8526 7.8569 8.2562 8.2599 8.6854 8.6871 9.3017 9.3056 9.7462 9.7470 9.9229 9.9292 10.1782 10.1831 10.4064 10.4205 10.7317 10.7508 11.6945 11.7148 11.7614 11.7820 11.8529 11.8630 12.0672 12.0936 12.1051 12.1359 12.3043 12.3461 12.4309 12.4399 12.5301 12.6208 12.6363 12.6831 12.7756 12.8165 12.9785 13.0240 13.2034 13.2146 13.5111 13.5231 13.5758 13.6046 13.7920 13.8022 14.0924 14.1062 14.1923 14.2395 14.3906 14.4140 14.4329 14.4457 14.5935 14.6031 14.6668 14.7080 15.0409 15.0630 15.1144 15.1254 15.2553 15.2720 15.8757 15.9066 16.0990 16.1159 16.2153 16.2335 16.4553 16.4662 16.6650 16.7010 17.3290 17.3499 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 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 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 0.4619 0.7195 ( 5317 PWs) bands (ev): -64.2284 -64.2284 -64.2268 -64.2268 -64.2258 -64.2258 -33.8665 -33.8665 -33.8619 -33.8619 -33.8552 -33.8551 -32.6607 -32.6606 -32.6520 -32.6519 -32.6430 -32.6430 -32.5303 -32.5302 -32.5260 -32.5259 -32.5225 -32.5225 2.9854 2.9858 3.2531 3.2537 3.6077 3.6085 7.3103 7.3110 8.0251 8.0259 8.7609 8.7638 9.0521 9.0553 9.7483 9.7487 9.9953 10.0008 10.1451 10.1525 10.3103 10.3198 10.5577 10.5652 11.8320 11.8600 11.8831 11.8986 11.9391 11.9576 12.0192 12.0360 12.0749 12.0958 12.1964 12.2138 12.2600 12.2897 12.5785 12.5946 12.6535 12.6911 12.7293 12.7838 12.8489 12.9484 13.0107 13.0309 13.1242 13.1387 13.1605 13.1937 13.7708 13.7773 14.1210 14.1318 14.3758 14.3924 14.5161 14.5373 14.5627 14.5770 14.6153 14.6573 14.7110 14.7366 14.8768 14.8894 15.0014 15.0108 15.0523 15.0634 15.9485 15.9637 16.0930 16.1080 16.2887 16.3043 16.8694 16.8967 17.0294 17.0382 17.2902 17.3141 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 1.0000 1.0000 1.0000 1.0000 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 0.9989 0.0290 0.0117 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 = 0.2000 0.3464-0.0000 ( 5291 PWs) bands (ev): -64.2290 -64.2290 -64.2269 -64.2269 -64.2261 -64.2261 -33.8648 -33.8648 -33.8606 -33.8606 -33.8521 -33.8521 -32.6593 -32.6593 -32.6499 -32.6499 -32.6397 -32.6397 -32.5273 -32.5273 -32.5227 -32.5227 -32.5195 -32.5195 1.6074 1.6074 2.7636 2.7636 3.0842 3.0842 7.7005 7.7005 7.9016 7.9016 9.1182 9.1182 9.8562 9.8562 9.9487 9.9487 10.2934 10.2934 10.7567 10.7567 10.8342 10.8342 11.3223 11.3223 11.3659 11.3659 11.7672 11.7672 11.8410 11.8410 12.0979 12.0979 12.1243 12.1243 12.4743 12.4743 12.5849 12.5849 12.6839 12.6839 12.7890 12.7890 12.9599 12.9599 13.1429 13.1429 13.2256 13.2256 13.6048 13.6048 13.6591 13.6591 13.7274 13.7274 13.8745 13.8745 14.0595 14.0595 14.3645 14.3645 14.3904 14.3904 14.8571 14.8571 14.8759 14.8759 14.9736 14.9736 15.1045 15.1045 15.2917 15.2917 15.3816 15.3816 15.8337 15.8337 16.6842 16.6842 17.1258 17.1258 17.2460 17.2460 17.7870 17.7870 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1127 0.1127 0.0310 0.0310 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 = 0.2000 0.3464 0.2398 ( 5291 PWs) bands (ev): -64.2289 -64.2289 -64.2269 -64.2269 -64.2260 -64.2260 -33.8652 -33.8652 -33.8611 -33.8610 -33.8526 -33.8526 -32.6597 -32.6596 -32.6503 -32.6503 -32.6402 -32.6402 -32.5280 -32.5279 -32.5234 -32.5232 -32.5201 -32.5201 1.7872 1.7873 2.8814 2.8816 3.1849 3.1855 7.8217 7.8222 8.0535 8.0544 9.1328 9.1343 9.5542 9.5611 9.9305 9.9346 10.2305 10.2337 10.4610 10.4614 10.7134 10.7202 10.7985 10.8057 11.5918 11.5980 11.7365 11.7633 11.8352 11.8446 12.0204 12.0232 12.0585 12.0651 12.4768 12.4863 12.5044 12.5139 12.6749 12.6833 12.7492 12.7666 12.8985 12.9320 13.0651 13.1160 13.3677 13.3744 13.6375 13.6553 13.7228 13.7238 13.8269 13.8456 13.8777 13.9063 14.0337 14.0456 14.3058 14.3211 14.3297 14.3370 14.7160 14.7297 14.7572 14.7848 15.1127 15.1182 15.2002 15.2232 15.3093 15.3176 15.6223 15.6257 15.6549 15.6670 16.4050 16.4103 16.8715 16.8787 17.0019 17.0188 17.2603 17.2630 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 1.0000 1.0000 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 0.9993 0.9949 0.9628 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 = 0.2000 0.3464 0.4796 ( 5286 PWs) bands (ev): -64.2287 -64.2287 -64.2267 -64.2267 -64.2259 -64.2259 -33.8660 -33.8660 -33.8619 -33.8618 -33.8536 -33.8536 -32.6606 -32.6605 -32.6513 -32.6513 -32.6413 -32.6413 -32.5295 -32.5295 -32.5247 -32.5244 -32.5214 -32.5214 2.2795 2.2797 3.1540 3.1543 3.4324 3.4332 7.8317 7.8322 8.4446 8.4460 8.7164 8.7179 9.1620 9.1637 9.8235 9.8261 9.8464 9.8567 10.1271 10.1314 10.4760 10.4767 10.6570 10.6629 11.6567 11.6884 11.8087 11.8220 11.8639 11.8919 11.9640 11.9807 11.9883 12.0043 12.3327 12.3713 12.4268 12.4354 12.6030 12.6273 12.7333 12.7433 12.8391 12.8493 12.9149 12.9590 13.2799 13.2860 13.4931 13.5068 13.5934 13.6062 13.8055 13.8158 14.0745 14.0829 14.2212 14.2348 14.2830 14.3016 14.3972 14.4010 14.5941 14.6161 14.7125 14.7340 14.9857 14.9924 15.1443 15.1519 15.2390 15.2408 15.8676 15.8830 16.0174 16.0301 16.2572 16.2580 16.3024 16.3134 17.0349 17.0443 17.2220 17.2259 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 1.0000 1.0000 1.0000 1.0000 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 0.9991 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 = 0.2000 0.3464 0.7195 ( 5298 PWs) bands (ev): -64.2286 -64.2286 -64.2266 -64.2266 -64.2257 -64.2257 -33.8667 -33.8667 -33.8626 -33.8625 -33.8544 -33.8544 -32.6613 -32.6613 -32.6520 -32.6520 -32.6423 -32.6422 -32.5306 -32.5306 -32.5256 -32.5255 -32.5224 -32.5224 2.8942 2.8945 3.2902 3.2902 3.6578 3.6582 7.3393 7.3393 8.0546 8.0547 8.8101 8.8106 9.3304 9.3305 9.3945 9.3954 10.0441 10.0553 10.1940 10.1994 10.2623 10.2696 10.5417 10.5454 11.7899 11.8169 11.8643 11.8724 11.9005 11.9184 12.0098 12.0159 12.0415 12.0586 12.2286 12.2343 12.2610 12.2790 12.5595 12.5736 12.7421 12.7517 12.8029 12.8169 12.8868 12.9087 13.0176 13.0260 13.1283 13.1305 13.1647 13.1866 13.7620 13.7644 14.1589 14.1605 14.3184 14.3223 14.4459 14.4608 14.5899 14.6087 14.6233 14.6307 14.7325 14.7525 14.8169 14.8177 15.0160 15.0179 15.1081 15.1130 15.9904 15.9948 16.0083 16.0200 16.3066 16.3184 16.7292 16.7464 16.9103 16.9239 17.2849 17.2890 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9964 0.7091 0.6978 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 = 0.2000 0.5774-0.0000 ( 5274 PWs) bands (ev): -64.2283 -64.2283 -64.2276 -64.2276 -64.2261 -64.2261 -33.8644 -33.8644 -33.8584 -33.8584 -33.8548 -33.8548 -32.6573 -32.6573 -32.6496 -32.6496 -32.6418 -32.6418 -32.5266 -32.5266 -32.5232 -32.5232 -32.5198 -32.5198 2.1094 2.1094 2.3363 2.3363 2.8519 2.8519 7.6483 7.6483 8.4320 8.4320 8.4380 8.4380 9.9916 9.9916 10.1595 10.1595 10.3515 10.3515 10.8175 10.8175 10.8855 10.8855 11.0928 11.0928 11.4404 11.4404 11.8336 11.8336 12.0133 12.0133 12.0852 12.0852 12.2326 12.2326 12.2709 12.2709 12.5794 12.5794 12.7535 12.7535 12.8965 12.8965 12.9552 12.9552 13.1877 13.1877 13.2649 13.2649 13.4440 13.4440 13.4719 13.4719 13.8037 13.8037 14.0145 14.0145 14.0695 14.0695 14.1986 14.1986 14.4986 14.4986 14.9187 14.9187 14.9594 14.9594 15.0404 15.0404 15.0603 15.0603 15.3683 15.3683 15.7119 15.7119 16.5729 16.5729 16.6111 16.6111 16.7021 16.7021 16.7520 16.7520 17.4018 17.4018 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2398 ( 5275 PWs) bands (ev): -64.2283 -64.2283 -64.2275 -64.2275 -64.2260 -64.2260 -33.8648 -33.8648 -33.8588 -33.8587 -33.8552 -33.8552 -32.6578 -32.6576 -32.6501 -32.6500 -32.6423 -32.6423 -32.5272 -32.5272 -32.5239 -32.5237 -32.5204 -32.5204 2.2694 2.2694 2.4815 2.4823 2.9661 2.9670 7.7721 7.7739 8.4394 8.4403 8.5407 8.5407 9.6581 9.6631 10.1821 10.1892 10.2416 10.2429 10.5464 10.5507 10.6179 10.6216 10.8938 10.9138 11.5315 11.5337 11.8430 11.8728 11.9078 11.9118 12.1171 12.1246 12.1394 12.1590 12.2717 12.2753 12.4719 12.5030 12.6967 12.7085 12.8368 12.8460 12.9082 12.9203 13.0593 13.1024 13.3398 13.3687 13.5559 13.5583 13.6278 13.6295 13.8817 13.9106 13.9473 13.9619 14.0311 14.0735 14.2084 14.2096 14.4469 14.4541 14.7450 14.7652 14.8240 14.8578 15.1487 15.1565 15.2188 15.2324 15.3974 15.4069 16.0096 16.0405 16.1156 16.1171 16.1760 16.2106 16.4986 16.5107 16.8642 16.8879 17.0558 17.0577 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9909 0.5917 0.1080 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 = 0.2000 0.5774 0.4796 ( 5295 PWs) bands (ev): -64.2281 -64.2281 -64.2273 -64.2273 -64.2259 -64.2259 -33.8656 -33.8656 -33.8597 -33.8596 -33.8561 -33.8561 -32.6587 -32.6585 -32.6511 -32.6510 -32.6434 -32.6434 -32.5286 -32.5285 -32.5254 -32.5251 -32.5217 -32.5217 2.6959 2.6960 2.8544 2.8554 3.2445 3.2458 7.7134 7.7145 8.4402 8.4405 8.5857 8.5861 9.3682 9.3707 9.7300 9.7305 9.8050 9.8070 10.2936 10.3041 10.4512 10.4552 10.7482 10.7610 11.6743 11.6747 11.8188 11.8601 11.9549 11.9664 12.0208 12.0216 12.2129 12.2358 12.2720 12.2777 12.3100 12.3421 12.5506 12.5784 12.7040 12.7052 12.8240 12.8316 12.9731 13.0185 13.1102 13.1396 13.5336 13.5431 13.5585 13.5765 13.8101 13.8159 14.1124 14.1288 14.1922 14.2307 14.3205 14.3397 14.4981 14.4984 14.6214 14.6347 14.6953 14.7356 15.1106 15.1203 15.1442 15.1564 15.2197 15.2286 15.9479 15.9905 15.9932 16.0239 16.1270 16.1310 16.8109 16.8260 16.8683 16.8720 17.3756 17.3855 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 1.0000 1.0000 1.0000 1.0000 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 0.9990 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 = 0.2000 0.5774 0.7195 ( 5295 PWs) bands (ev): -64.2280 -64.2280 -64.2272 -64.2272 -64.2258 -64.2258 -33.8663 -33.8663 -33.8604 -33.8604 -33.8569 -33.8569 -32.6594 -32.6593 -32.6519 -32.6519 -32.6443 -32.6443 -32.5296 -32.5296 -32.5264 -32.5263 -32.5227 -32.5227 3.1699 3.1701 3.2225 3.2230 3.4713 3.4722 7.1211 7.1212 8.1320 8.1321 8.5328 8.5331 9.2890 9.2893 9.7705 9.7725 9.8422 9.8428 10.1936 10.1996 10.3114 10.3151 10.6688 10.6722 11.8244 11.8264 11.9476 11.9821 11.9946 11.9948 12.0231 12.0315 12.1490 12.1494 12.1858 12.2052 12.2393 12.2455 12.5068 12.5306 12.6318 12.6382 12.7463 12.7964 12.8622 12.9389 12.9632 12.9802 13.1363 13.1459 13.1524 13.1824 13.7558 13.7583 14.2044 14.2093 14.4313 14.4498 14.5081 14.5112 14.5840 14.5933 14.6529 14.6691 14.7041 14.7198 14.9273 14.9278 14.9463 14.9542 14.9997 14.9999 16.0785 16.0798 16.2333 16.2466 16.4638 16.4786 16.5277 16.5299 17.1305 17.1349 17.6296 17.6344 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 1.0000 1.0000 1.0000 1.0000 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 0.9997 0.0007 0.0007 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.8290 ev ! total energy = -974.75440380 Ry Harris-Foulkes estimate = -974.75440106 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -362.35266637 Ry hartree contribution = 258.45243218 Ry xc contribution = -213.43576582 Ry ewald contribution = -657.41800363 Ry smearing contrib. (-TS) = -0.00040016 Ry convergence has been achieved in 16 iterations Writing output data file MnNiP.save init_run : 15.31s CPU 22.72s WALL ( 1 calls) electrons : 385.93s CPU 394.80s WALL ( 1 calls) Called by init_run: wfcinit : 6.61s CPU 7.51s WALL ( 1 calls) potinit : 0.82s CPU 1.98s WALL ( 1 calls) Called by electrons: c_bands : 296.95s CPU 302.69s WALL ( 16 calls) sum_band : 62.82s CPU 63.62s WALL ( 16 calls) v_of_rho : 0.91s CPU 1.59s WALL ( 17 calls) v_h : 0.08s CPU 0.09s WALL ( 17 calls) v_xc : 0.81s CPU 1.21s WALL ( 17 calls) newd : 25.84s CPU 26.06s WALL ( 17 calls) mix_rho : 0.60s CPU 1.44s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.49s WALL ( 660 calls) cegterg : 287.74s CPU 293.27s WALL ( 320 calls) Called by sum_band: sum_band:bec : 6.62s CPU 6.75s WALL ( 320 calls) addusdens : 11.17s CPU 11.20s WALL ( 16 calls) Called by *egterg: h_psi : 132.27s CPU 134.50s WALL ( 1227 calls) s_psi : 24.19s CPU 24.26s WALL ( 1227 calls) g_psi : 0.19s CPU 0.20s WALL ( 887 calls) cdiaghg : 89.73s CPU 89.72s WALL ( 1207 calls) cegterg:over : 21.23s CPU 21.20s WALL ( 887 calls) cegterg:upda : 5.37s CPU 5.49s WALL ( 887 calls) cegterg:last : 2.98s CPU 3.02s WALL ( 325 calls) Called by h_psi: h_psi:vloc : 90.43s CPU 91.37s WALL ( 1227 calls) h_psi:vnl : 41.70s CPU 42.90s WALL ( 1227 calls) add_vuspsi : 17.57s CPU 18.27s WALL ( 1227 calls) General routines calbec : 33.75s CPU 34.17s WALL ( 1547 calls) fft : 1.81s CPU 2.96s WALL ( 511 calls) ffts : 0.06s CPU 0.12s WALL ( 132 calls) fftw : 95.81s CPU 96.34s WALL ( 434136 calls) interpolate : 0.51s CPU 0.60s WALL ( 132 calls) Parallel routines fft_scatter : 63.50s CPU 63.79s WALL ( 434779 calls) PWSCF : 6m52.50s CPU 7m43.38s WALL This run was terminated on: 0:12: 2 18Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=