Program PWSCF v.5.1.1 starts on 14Nov2015 at 11:31:44 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 144 40 11 5724 856 131 Max 145 41 12 5727 877 134 Sum 6925 1957 559 274823 41563 6371 bravais-lattice index = 14 lattice parameter (alat) = 11.1777 a.u. unit-cell volume = 715.0432 (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)= 11.177729 celldm(2)= 1.000000 celldm(3)= 0.591209 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 0.591209 ) 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 1.691450 ) 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 0.2416357), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4832714), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.7249071), wk = 0.0114286 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2309401 0.2416357), wk = 0.0685714 k( 7) = ( 0.0000000 0.2309401 0.4832714), wk = 0.0685714 k( 8) = ( 0.0000000 0.2309401 0.7249071), wk = 0.0685714 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4618802 0.2416357), wk = 0.0685714 k( 11) = ( 0.0000000 0.4618802 0.4832714), wk = 0.0685714 k( 12) = ( 0.0000000 0.4618802 0.7249071), wk = 0.0685714 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.3464102 0.2416357), wk = 0.0685714 k( 15) = ( 0.2000000 0.3464102 0.4832714), wk = 0.0685714 k( 16) = ( 0.2000000 0.3464102 0.7249071), wk = 0.0685714 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.5773503 0.2416357), wk = 0.0685714 k( 19) = ( 0.2000000 0.5773503 0.4832714), wk = 0.0685714 k( 20) = ( 0.2000000 0.5773503 0.7249071), 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: 274823 G-vectors FFT dimensions: ( 108, 108, 60) Smooth grid: 41563 G-vectors FFT dimensions: ( 54, 54, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 220, 108) NL pseudopotentials 0.51 Mb ( 110, 306) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 5726) G-vector shells 0.02 Mb ( 2607) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.45 Mb ( 220, 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 46.9 secs per-process dynamical memory: 76.3 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 70.7 secs total energy = -974.34645951 Ry Harris-Foulkes estimate = -974.81134656 Ry estimated scf accuracy < 0.97224601 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 3.3 total cpu time spent up to now is 97.4 secs total energy = -973.17005614 Ry Harris-Foulkes estimate = -975.98129874 Ry estimated scf accuracy < 36.96446692 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 3.0 total cpu time spent up to now is 121.5 secs total energy = -974.76197373 Ry Harris-Foulkes estimate = -974.79236027 Ry estimated scf accuracy < 0.42005166 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.67E-04, avg # of iterations = 1.1 total cpu time spent up to now is 140.7 secs total energy = -974.74167337 Ry Harris-Foulkes estimate = -974.77279190 Ry estimated scf accuracy < 0.15896574 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 2.4 total cpu time spent up to now is 160.0 secs total energy = -974.75795023 Ry Harris-Foulkes estimate = -974.76982155 Ry estimated scf accuracy < 0.11136658 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 1.0 total cpu time spent up to now is 176.4 secs total energy = -974.76302482 Ry Harris-Foulkes estimate = -974.76327633 Ry estimated scf accuracy < 0.00498493 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.54E-06, avg # of iterations = 4.3 total cpu time spent up to now is 201.1 secs total energy = -974.76374237 Ry Harris-Foulkes estimate = -974.76388482 Ry estimated scf accuracy < 0.00107120 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 2.4 total cpu time spent up to now is 220.0 secs total energy = -974.76385477 Ry Harris-Foulkes estimate = -974.76385881 Ry estimated scf accuracy < 0.00003215 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.57E-08, avg # of iterations = 4.0 total cpu time spent up to now is 252.7 secs total energy = -974.76388105 Ry Harris-Foulkes estimate = -974.76387461 Ry estimated scf accuracy < 0.00000919 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 1.4 total cpu time spent up to now is 270.0 secs total energy = -974.76387903 Ry Harris-Foulkes estimate = -974.76388156 Ry estimated scf accuracy < 0.00001487 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 1.9 total cpu time spent up to now is 288.0 secs total energy = -974.76388078 Ry Harris-Foulkes estimate = -974.76388041 Ry estimated scf accuracy < 0.00000143 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 4.0 total cpu time spent up to now is 314.3 secs total energy = -974.76388371 Ry Harris-Foulkes estimate = -974.76388117 Ry estimated scf accuracy < 0.00000028 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-10, avg # of iterations = 2.2 total cpu time spent up to now is 333.6 secs total energy = -974.76388294 Ry Harris-Foulkes estimate = -974.76388373 Ry estimated scf accuracy < 0.00000018 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 3.5 total cpu time spent up to now is 359.3 secs total energy = -974.76388318 Ry Harris-Foulkes estimate = -974.76388300 Ry estimated scf accuracy < 0.00000008 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.53E-11, avg # of iterations = 3.0 total cpu time spent up to now is 384.6 secs total energy = -974.76388552 Ry Harris-Foulkes estimate = -974.76388321 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.36E-11, avg # of iterations = 2.0 total cpu time spent up to now is 406.0 secs total energy = -974.76388589 Ry Harris-Foulkes estimate = -974.76388553 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-11, avg # of iterations = 3.0 total cpu time spent up to now is 431.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5217 PWs) bands (ev): -63.8866 -63.8866 -63.8823 -63.8823 -63.8822 -63.8822 -33.5275 -33.5275 -33.5229 -33.5229 -33.5071 -33.5071 -32.3288 -32.3288 -32.3147 -32.3147 -32.2983 -32.2983 -32.1806 -32.1806 -32.1730 -32.1730 -32.1691 -32.1691 1.2825 1.2825 3.3369 3.3369 3.9389 3.9389 8.5285 8.5285 8.5370 8.5370 8.8166 8.8166 8.8185 8.8185 10.0000 10.0000 10.9202 10.9202 11.0085 11.0085 11.0242 11.0242 11.1551 11.1551 12.0273 12.0273 12.0676 12.0676 12.3622 12.3622 12.3946 12.3946 12.4533 12.4533 12.6100 12.6100 12.7570 12.7570 12.7667 12.7667 12.8707 12.8707 12.9012 12.9012 13.8246 13.8246 13.9553 13.9553 14.0177 14.0177 14.0847 14.0847 14.1329 14.1329 14.1714 14.1714 14.1821 14.1821 14.5768 14.5768 14.6002 14.6002 15.0442 15.0442 15.0946 15.0946 15.1456 15.1456 15.2823 15.2823 15.3637 15.3637 15.6590 15.6590 15.7111 15.7111 17.7312 17.7312 18.1889 18.1889 18.2090 18.2090 18.5682 18.5682 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 0.9984 0.9984 0.9379 0.9379 0.0007 0.0007 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 0.2416 ( 5218 PWs) bands (ev): -63.8864 -63.8864 -63.8822 -63.8822 -63.8822 -63.8822 -33.5279 -33.5279 -33.5234 -33.5233 -33.5077 -33.5077 -32.3293 -32.3293 -32.3152 -32.3152 -32.2989 -32.2989 -32.1814 -32.1814 -32.1737 -32.1735 -32.1698 -32.1698 1.4871 1.4871 3.4298 3.4298 3.9970 3.9970 8.6978 8.7019 8.7076 8.7076 8.9908 8.9908 8.9918 8.9932 9.6518 9.6518 10.5265 10.5265 10.7631 10.7631 10.9391 10.9513 10.9614 10.9614 11.9723 11.9723 12.0094 12.0106 12.1236 12.1628 12.1628 12.2030 12.2279 12.2279 12.6641 12.6641 12.7549 12.7549 12.7567 12.7861 13.0992 13.1282 13.1322 13.1322 13.8589 13.8589 13.9990 14.0289 14.0465 14.0465 14.0799 14.0799 14.1314 14.1314 14.1770 14.1877 14.1911 14.1911 14.5971 14.5985 14.5985 14.6313 14.8945 14.8945 15.0251 15.0251 15.0554 15.0585 15.2746 15.2746 15.5766 15.5766 15.7182 15.7182 15.7474 15.7770 16.8400 16.8400 18.0642 18.0770 18.0833 18.0833 18.1011 18.1011 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 0.9999 0.9999 0.0011 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 0.0000 0.0000 k = 0.0000 0.0000 0.4833 ( 5236 PWs) bands (ev): -63.8862 -63.8862 -63.8820 -63.8820 -63.8820 -63.8820 -33.5288 -33.5288 -33.5244 -33.5242 -33.5090 -33.5090 -32.3303 -32.3303 -32.3163 -32.3163 -32.3004 -32.3003 -32.1834 -32.1834 -32.1750 -32.1748 -32.1714 -32.1714 2.0597 2.0597 3.6036 3.6036 4.1360 4.1360 8.7761 8.7761 9.1202 9.1259 9.1269 9.1269 9.3192 9.3192 9.4549 9.4567 9.4567 9.4570 10.3958 10.3958 10.7527 10.7743 10.7789 10.7789 11.8561 11.8828 11.8828 11.9131 12.0041 12.0041 12.0084 12.0501 12.2172 12.2172 12.6606 12.6606 12.7218 12.7826 12.8244 12.8244 13.2112 13.2269 13.2269 13.2389 13.5694 13.5694 13.8461 13.8465 13.8465 13.9054 13.9449 13.9449 14.1119 14.1119 14.3572 14.3612 14.3612 14.3743 14.6379 14.6379 14.6549 14.6888 14.7059 14.7059 14.8860 14.8884 14.8922 14.8922 15.6500 15.6500 15.8299 15.8299 15.8421 15.8712 15.8712 15.8895 16.4681 16.4681 17.0480 17.0480 17.6342 17.6404 17.6582 17.6582 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 0.7249 ( 5188 PWs) bands (ev): -63.8859 -63.8859 -63.8818 -63.8818 -63.8818 -63.8818 -33.5295 -33.5295 -33.5251 -33.5250 -33.5100 -33.5100 -32.3312 -32.3312 -32.3172 -32.3172 -32.3016 -32.3015 -32.1848 -32.1848 -32.1760 -32.1759 -32.1726 -32.1726 2.8307 2.8307 3.5170 3.5170 4.2573 4.2573 8.1223 8.1223 8.3888 8.3888 9.4988 9.4988 9.5000 9.5029 10.0023 10.0029 10.0089 10.0089 10.0890 10.0890 10.5157 10.5290 10.5377 10.5377 11.8541 11.8541 11.8596 11.8920 12.0485 12.0561 12.0561 12.0677 12.2567 12.2567 12.5946 12.5946 12.6490 12.6700 12.9876 12.9876 13.1529 13.1529 13.1930 13.2011 13.3295 13.3295 13.4432 13.4432 13.5535 13.5649 13.5649 13.5796 14.0946 14.0946 14.5168 14.5168 14.5174 14.5185 14.7201 14.7375 14.7375 14.7386 14.7849 14.7921 14.8010 14.8010 14.8372 14.8372 15.7708 15.7708 15.7746 15.7991 15.9918 15.9918 16.0702 16.0702 16.4303 16.4303 16.4749 16.4749 17.3520 17.3522 17.3814 17.3814 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 ( 5195 PWs) bands (ev): -63.8861 -63.8861 -63.8826 -63.8826 -63.8823 -63.8823 -33.5265 -33.5265 -33.5223 -33.5223 -33.5087 -33.5087 -32.3271 -32.3271 -32.3146 -32.3145 -32.3002 -32.3001 -32.1799 -32.1799 -32.1734 -32.1733 -32.1696 -32.1696 1.4652 1.4652 3.2011 3.2012 3.7227 3.7228 7.9738 7.9751 8.2503 8.2512 9.3642 9.3718 9.5419 9.5485 10.0374 10.0375 10.7409 10.7434 10.9731 10.9741 11.0609 11.0610 11.3469 11.3470 11.9574 11.9757 12.0439 12.0641 12.0712 12.0914 12.2932 12.3198 12.5010 12.5058 12.5814 12.5952 12.8026 12.8389 12.9118 12.9219 13.0037 13.0207 13.1083 13.1372 13.6036 13.6040 13.8029 13.8122 13.9579 13.9737 13.9888 14.0002 14.1016 14.1100 14.1596 14.1888 14.4658 14.4776 14.4917 14.5005 14.7015 14.7037 15.0920 15.1005 15.1537 15.1544 15.1926 15.1928 15.3795 15.3798 15.6113 15.6148 15.6669 15.6689 15.7204 15.7230 17.5255 17.5323 17.7471 17.7496 17.8817 17.8880 18.8470 18.8476 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 0.9987 0.9976 0.8929 0.8883 0.3231 0.3206 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 0.2416 ( 5193 PWs) bands (ev): -63.8860 -63.8860 -63.8825 -63.8825 -63.8822 -63.8822 -33.5269 -33.5269 -33.5228 -33.5227 -33.5092 -33.5092 -32.3276 -32.3275 -32.3151 -32.3150 -32.3008 -32.3007 -32.1808 -32.1807 -32.1741 -32.1739 -32.1703 -32.1703 1.6641 1.6641 3.3069 3.3072 3.7995 3.8000 8.1603 8.1635 8.3961 8.3985 9.5046 9.5137 9.6080 9.6113 9.6779 9.6826 10.6196 10.6214 10.7281 10.7331 10.8240 10.8342 11.0477 11.0522 11.9049 11.9485 11.9630 11.9953 12.0450 12.0549 12.1950 12.2224 12.3100 12.3540 12.6581 12.6837 12.7769 12.7861 12.9520 12.9703 13.0398 13.0881 13.1546 13.1934 13.6076 13.6248 13.8122 13.8349 14.0091 14.0305 14.0703 14.0893 14.1444 14.1539 14.2390 14.2523 14.3447 14.3508 14.5491 14.5628 14.6632 14.6726 14.9399 14.9515 15.0521 15.0643 15.3105 15.3202 15.3891 15.3937 15.6752 15.6904 15.7174 15.7311 15.7750 15.7926 16.8759 16.8790 17.7089 17.7290 17.7641 17.7707 17.9032 17.9084 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 0.9998 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 k = 0.0000 0.2309 0.4833 ( 5204 PWs) bands (ev): -63.8858 -63.8858 -63.8823 -63.8823 -63.8820 -63.8820 -33.5278 -33.5278 -33.5238 -33.5236 -33.5104 -33.5104 -32.3286 -32.3286 -32.3162 -32.3161 -32.3022 -32.3022 -32.1826 -32.1826 -32.1754 -32.1752 -32.1718 -32.1718 2.2176 2.2177 3.5279 3.5283 3.9843 3.9848 8.3879 8.3907 8.7078 8.7096 9.0932 9.0978 9.3096 9.3137 9.8254 9.8322 10.0653 10.0753 10.3507 10.3550 10.7121 10.7188 10.8154 10.8179 11.8532 11.8963 11.9172 11.9478 12.0793 12.1034 12.1468 12.1723 12.2069 12.2345 12.6136 12.6343 12.7200 12.7380 12.9528 12.9861 13.0590 13.1100 13.1553 13.1823 13.3977 13.4267 13.7582 13.7653 13.8305 13.8485 13.9280 13.9443 14.1363 14.1512 14.3919 14.4021 14.4432 14.4501 14.6309 14.6601 14.7040 14.7118 14.8146 14.8317 14.9561 14.9713 15.1110 15.1212 15.5100 15.5210 15.7466 15.7651 15.9708 15.9846 16.1273 16.1439 16.5945 16.6011 16.8314 16.8335 17.4926 17.5257 17.6439 17.6689 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 0.9948 0.9891 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 0.7249 ( 5200 PWs) bands (ev): -63.8856 -63.8856 -63.8822 -63.8822 -63.8818 -63.8818 -33.5286 -33.5286 -33.5245 -33.5245 -33.5114 -33.5114 -32.3295 -32.3295 -32.3171 -32.3171 -32.3034 -32.3033 -32.1841 -32.1840 -32.1764 -32.1763 -32.1730 -32.1730 2.9507 2.9508 3.5285 3.5286 4.1475 4.1477 7.8706 7.8714 8.2972 8.2976 9.3352 9.3394 9.4840 9.4866 9.7606 9.7655 10.2096 10.2110 10.3393 10.3426 10.5426 10.5486 10.6385 10.6424 11.9245 11.9441 11.9639 11.9926 12.1056 12.1270 12.1495 12.1683 12.3273 12.3359 12.5198 12.5255 12.5905 12.6064 13.0081 13.0318 13.0472 13.1085 13.1474 13.1934 13.2612 13.3061 13.3559 13.3795 13.4618 13.4741 13.5014 13.5173 14.1187 14.1246 14.4661 14.4842 14.5604 14.5775 14.7651 14.7887 14.8264 14.8558 14.8763 14.8969 14.9201 14.9464 15.0250 15.0397 15.5220 15.5255 15.6400 15.6537 16.1651 16.1830 16.2256 16.2366 16.4684 16.4748 16.7862 16.7918 17.3955 17.4169 17.4621 17.4795 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 0.4619-0.0000 ( 5182 PWs) bands (ev): -63.8853 -63.8853 -63.8834 -63.8834 -63.8822 -63.8822 -33.5253 -33.5253 -33.5199 -33.5199 -33.5122 -33.5122 -32.3237 -32.3236 -32.3141 -32.3140 -32.3040 -32.3040 -32.1786 -32.1785 -32.1742 -32.1741 -32.1704 -32.1703 1.9660 1.9660 2.7191 2.7193 3.4240 3.4242 7.5913 7.5917 8.5696 8.5710 9.2614 9.2669 10.1016 10.1062 10.1273 10.1284 10.6048 10.6057 11.0793 11.0820 11.1085 11.1095 11.5875 11.5881 11.6222 11.6387 11.9568 11.9701 12.1795 12.1967 12.3274 12.3571 12.7089 12.7308 12.8037 12.8047 12.8401 12.8455 12.8945 12.9084 13.0710 13.0939 13.2011 13.2029 13.3395 13.3400 13.6856 13.6993 13.8451 13.8623 13.9579 13.9631 14.0250 14.0277 14.3381 14.3740 14.4162 14.4197 14.6962 14.6963 14.7052 14.7209 15.1831 15.1874 15.2416 15.2496 15.3812 15.3871 15.4719 15.4895 15.6264 15.6353 15.7529 15.7548 16.4765 16.4831 16.9385 16.9441 17.3111 17.3149 17.4137 17.4195 18.3067 18.3094 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 0.4907 0.4123 0.0129 0.0072 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 0.2416 ( 5182 PWs) bands (ev): -63.8852 -63.8852 -63.8833 -63.8833 -63.8822 -63.8822 -33.5257 -33.5257 -33.5204 -33.5203 -33.5127 -33.5127 -32.3242 -32.3241 -32.3146 -32.3145 -32.3046 -32.3045 -32.1793 -32.1793 -32.1750 -32.1748 -32.1711 -32.1710 2.1466 2.1468 2.8631 2.8637 3.5192 3.5204 7.7839 7.7863 8.6302 8.6309 9.2283 9.2316 9.7634 9.7757 10.2568 10.2654 10.6280 10.6351 10.6824 10.6847 10.8054 10.8140 11.2760 11.2982 11.7903 11.7972 11.9719 11.9922 12.0868 12.1175 12.3415 12.3598 12.5743 12.6002 12.7160 12.7354 12.8544 12.8558 12.8761 12.9210 12.9630 13.0007 13.1663 13.2223 13.3912 13.4174 13.7071 13.7467 13.8945 13.9000 13.9517 13.9852 14.2205 14.2524 14.3089 14.3125 14.3816 14.4299 14.6429 14.6514 14.7301 14.7479 14.9985 15.0180 15.1280 15.1657 15.4689 15.4817 15.6184 15.6392 15.7357 15.7465 16.0669 16.0709 16.1430 16.1508 16.6583 16.6736 17.0598 17.0744 17.4650 17.4858 17.5422 17.5513 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 0.9822 0.7758 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 0.4833 ( 5191 PWs) bands (ev): -63.8850 -63.8850 -63.8831 -63.8831 -63.8820 -63.8820 -33.5267 -33.5266 -33.5215 -33.5213 -33.5139 -33.5138 -32.3253 -32.3251 -32.3158 -32.3157 -32.3059 -32.3059 -32.1811 -32.1810 -32.1765 -32.1763 -32.1726 -32.1725 2.6391 2.6394 3.2239 3.2249 3.7421 3.7437 8.0651 8.0697 8.4978 8.5021 8.9325 8.9344 9.5547 9.5589 10.0070 10.0086 10.1951 10.2005 10.4358 10.4414 10.6850 10.6995 11.0203 11.0389 11.9221 11.9394 12.0229 12.0464 12.1220 12.1319 12.3289 12.3564 12.3807 12.4094 12.6024 12.6392 12.7204 12.7254 12.8372 12.9262 12.9303 12.9761 13.0812 13.1244 13.2797 13.3213 13.5118 13.5232 13.8587 13.8671 13.9254 13.9504 14.1406 14.1501 14.4455 14.4596 14.5392 14.5858 14.7256 14.7455 14.7681 14.7822 14.9438 14.9518 15.0190 15.0609 15.3956 15.4181 15.4693 15.4811 15.6159 15.6326 16.2444 16.2781 16.4817 16.5016 16.6138 16.6324 16.8523 16.8636 17.0547 17.0898 17.7325 17.7525 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 0.7249 ( 5209 PWs) bands (ev): -63.8848 -63.8848 -63.8830 -63.8830 -63.8819 -63.8819 -33.5274 -33.5274 -33.5222 -33.5222 -33.5148 -33.5148 -32.3261 -32.3261 -32.3168 -32.3167 -32.3070 -32.3070 -32.1823 -32.1823 -32.1776 -32.1775 -32.1737 -32.1737 3.2452 3.2457 3.5099 3.5104 3.9092 3.9101 7.4752 7.4759 8.2687 8.2695 9.0244 9.0277 9.3348 9.3382 10.0203 10.0207 10.2449 10.2503 10.4052 10.4120 10.5727 10.5822 10.8559 10.8629 12.0826 12.1076 12.1483 12.1585 12.2054 12.2247 12.2905 12.3091 12.3423 12.3593 12.4972 12.5103 12.5250 12.5588 12.8828 12.9035 12.9521 12.9988 13.0269 13.0824 13.1410 13.2464 13.2961 13.3128 13.4474 13.4583 13.4841 13.5183 14.1256 14.1321 14.4824 14.4937 14.7339 14.7499 14.8654 14.8929 14.9083 14.9203 14.9572 15.0035 15.0639 15.0910 15.2285 15.2400 15.3563 15.3655 15.4116 15.4232 16.3085 16.3261 16.4551 16.4725 16.6991 16.7094 17.2823 17.3092 17.4374 17.4441 17.6991 17.7224 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 0.9988 0.0331 0.0145 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 ( 5189 PWs) bands (ev): -63.8855 -63.8855 -63.8832 -63.8832 -63.8823 -63.8823 -33.5254 -33.5254 -33.5207 -33.5207 -33.5113 -33.5113 -32.3244 -32.3244 -32.3142 -32.3142 -32.3031 -32.3031 -32.1789 -32.1789 -32.1739 -32.1739 -32.1702 -32.1702 1.8092 1.8092 2.9762 2.9762 3.3584 3.3584 7.9405 7.9405 8.1367 8.1367 9.3543 9.3543 10.0887 10.0887 10.1074 10.1074 10.5751 10.5751 11.0714 11.0714 11.1351 11.1351 11.5240 11.5240 11.6848 11.6848 12.0440 12.0440 12.1216 12.1216 12.3918 12.3918 12.4131 12.4131 12.7372 12.7372 12.9065 12.9065 12.9846 12.9846 13.0966 13.0966 13.2880 13.2880 13.4090 13.4090 13.5333 13.5333 13.9325 13.9325 14.0039 14.0039 14.0796 14.0796 14.2189 14.2189 14.4169 14.4169 14.6898 14.6898 14.7090 14.7090 15.1947 15.1947 15.2259 15.2259 15.3383 15.3383 15.4586 15.4586 15.6340 15.6340 15.7577 15.7577 16.2320 16.2320 17.0854 17.0854 17.5121 17.5121 17.6892 17.6892 18.2392 18.2392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2909 0.2909 0.0398 0.0398 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 0.2416 ( 5197 PWs) bands (ev): -63.8854 -63.8854 -63.8831 -63.8831 -63.8822 -63.8822 -33.5259 -33.5259 -33.5212 -33.5211 -33.5118 -33.5118 -32.3249 -32.3248 -32.3147 -32.3147 -32.3037 -32.3037 -32.1797 -32.1797 -32.1747 -32.1745 -32.1709 -32.1709 1.9960 1.9961 3.1008 3.1011 3.4641 3.4647 8.0660 8.0666 8.2936 8.2945 9.3620 9.3636 9.7278 9.7351 10.1817 10.1858 10.5084 10.5120 10.7661 10.7662 10.9959 11.0031 11.0981 11.1053 11.8189 11.8267 12.0031 12.0284 12.1111 12.1212 12.2922 12.2931 12.3380 12.3421 12.7631 12.7751 12.8154 12.8256 12.9735 12.9833 13.0487 13.0753 13.2070 13.2414 13.3751 13.4269 13.6735 13.6742 13.9820 13.9973 14.0558 14.0559 14.1756 14.1964 14.2394 14.2694 14.3774 14.3912 14.6364 14.6542 14.6546 14.6633 15.0608 15.0748 15.1078 15.1343 15.4652 15.4706 15.5551 15.5786 15.6573 15.6638 16.0029 16.0064 16.0419 16.0541 16.8166 16.8236 17.2846 17.2930 17.4027 17.4217 17.6561 17.6588 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 0.9999 0.9996 0.9959 0.9720 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 0.4833 ( 5206 PWs) bands (ev): -63.8852 -63.8852 -63.8830 -63.8830 -63.8820 -63.8820 -33.5268 -33.5268 -33.5222 -33.5220 -33.5130 -33.5130 -32.3260 -32.3259 -32.3159 -32.3159 -32.3051 -32.3051 -32.1814 -32.1814 -32.1762 -32.1759 -32.1725 -32.1724 2.5091 2.5094 3.3918 3.3921 3.7246 3.7253 8.0454 8.0461 8.6966 8.6982 8.9444 8.9465 9.4150 9.4170 10.0950 10.1059 10.1126 10.1149 10.3888 10.3932 10.7422 10.7438 10.9501 10.9560 11.9060 11.9354 12.0581 12.0699 12.1329 12.1601 12.2296 12.2394 12.2590 12.2636 12.6449 12.6828 12.7118 12.7163 12.9056 12.9275 13.0376 13.0487 13.1367 13.1449 13.2177 13.2630 13.5888 13.5910 13.8375 13.8491 13.9427 13.9546 14.1644 14.1730 14.4255 14.4350 14.5708 14.5844 14.6130 14.6331 14.7391 14.7401 14.9434 14.9633 15.0506 15.0743 15.3368 15.3435 15.5024 15.5095 15.6011 15.6032 16.2331 16.2473 16.3986 16.4139 16.6534 16.6552 16.7048 16.7134 17.4257 17.4360 17.6259 17.6290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9996 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 0.7249 ( 5191 PWs) bands (ev): -63.8850 -63.8850 -63.8828 -63.8828 -63.8818 -63.8818 -33.5276 -33.5276 -33.5229 -33.5229 -33.5139 -33.5139 -32.3268 -32.3268 -32.3168 -32.3168 -32.3062 -32.3062 -32.1828 -32.1828 -32.1772 -32.1771 -32.1736 -32.1736 3.1597 3.1600 3.5374 3.5374 3.9629 3.9633 7.5076 7.5077 8.2950 8.2951 9.0650 9.0656 9.6030 9.6032 9.6883 9.6891 10.2927 10.3043 10.4444 10.4498 10.5280 10.5359 10.8394 10.8429 12.0550 12.0776 12.1277 12.1340 12.1650 12.1793 12.2795 12.2927 12.3018 12.3196 12.5221 12.5222 12.5377 12.5636 12.8754 12.8901 13.0344 13.0405 13.1027 13.1166 13.1822 13.2049 13.3012 13.3114 13.4469 13.4489 13.4869 13.5092 14.1217 14.1235 14.5182 14.5195 14.6777 14.6825 14.7973 14.8121 14.9343 14.9508 14.9690 14.9744 15.0763 15.0968 15.1682 15.1687 15.3699 15.3720 15.4685 15.4735 16.3518 16.3522 16.3797 16.3882 16.7127 16.7228 17.1305 17.1480 17.3160 17.3295 17.7103 17.7142 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 0.9996 0.9982 0.7421 0.7348 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 ( 5160 PWs) bands (ev): -63.8848 -63.8848 -63.8839 -63.8839 -63.8822 -63.8822 -33.5250 -33.5250 -33.5183 -33.5183 -33.5142 -33.5142 -32.3223 -32.3223 -32.3139 -32.3139 -32.3055 -32.3055 -32.1781 -32.1781 -32.1744 -32.1744 -32.1707 -32.1707 2.2804 2.2804 2.5928 2.5928 3.1071 3.1071 7.8880 7.8880 8.6614 8.6614 8.6947 8.6947 10.1313 10.1313 10.4167 10.4167 10.6294 10.6294 11.1145 11.1145 11.1991 11.1991 11.4191 11.4191 11.6214 11.6214 12.1093 12.1093 12.3033 12.3033 12.3583 12.3583 12.5247 12.5247 12.5644 12.5644 12.9219 12.9219 13.0473 13.0473 13.1907 13.1907 13.2573 13.2573 13.4727 13.4727 13.5772 13.5772 13.7455 13.7455 13.8051 13.8051 14.1506 14.1506 14.3735 14.3735 14.4330 14.4330 14.5250 14.5250 14.8084 14.8084 15.2667 15.2667 15.3054 15.3054 15.3905 15.3905 15.4139 15.4139 15.7111 15.7111 16.0980 16.0980 16.9734 16.9734 17.0171 17.0171 17.1312 17.1312 17.1763 17.1763 17.8442 17.8442 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 0.0021 0.0021 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 0.2416 ( 5191 PWs) bands (ev): -63.8847 -63.8847 -63.8838 -63.8838 -63.8822 -63.8822 -33.5254 -33.5254 -33.5188 -33.5187 -33.5147 -33.5147 -32.3229 -32.3227 -32.3144 -32.3144 -32.3061 -32.3061 -32.1788 -32.1788 -32.1752 -32.1750 -32.1714 -32.1714 2.4463 2.4463 2.7454 2.7462 3.2275 3.2285 8.0167 8.0187 8.6928 8.6939 8.7730 8.7730 9.8159 9.8208 10.4446 10.4524 10.5270 10.5280 10.8448 10.8501 10.9168 10.9208 11.1980 11.2181 11.7261 11.7295 12.1164 12.1456 12.1797 12.1857 12.3953 12.4029 12.4155 12.4336 12.5565 12.5587 12.8056 12.8390 12.9867 13.0004 13.1326 13.1421 13.2032 13.2190 13.3572 13.3997 13.6771 13.7059 13.8706 13.8723 13.9465 13.9480 14.2309 14.2618 14.3070 14.3178 14.3931 14.4324 14.5394 14.5409 14.7585 14.7658 15.0999 15.1205 15.1808 15.2140 15.4994 15.5065 15.5706 15.5843 15.7423 15.7531 16.4041 16.4352 16.5100 16.5112 16.5840 16.6191 16.9026 16.9154 17.2721 17.2968 17.4664 17.4674 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 0.9977 0.9896 0.5319 0.0900 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 0.4833 ( 5191 PWs) bands (ev): -63.8845 -63.8845 -63.8836 -63.8836 -63.8820 -63.8820 -33.5264 -33.5263 -33.5198 -33.5197 -33.5158 -33.5157 -32.3240 -32.3238 -32.3156 -32.3156 -32.3074 -32.3074 -32.1804 -32.1804 -32.1769 -32.1766 -32.1729 -32.1728 2.8893 2.8894 3.1392 3.1402 3.5231 3.5245 7.9257 7.9270 8.6836 8.6842 8.8396 8.8402 9.6026 9.6053 10.0061 10.0069 10.0827 10.0848 10.5523 10.5637 10.7262 10.7307 11.0451 11.0574 11.8923 11.8931 12.0835 12.1252 12.2220 12.2353 12.2833 12.2839 12.4874 12.5092 12.5433 12.5513 12.6160 12.6494 12.8448 12.8778 13.0055 13.0059 13.1175 13.1284 13.2669 13.3110 13.4261 13.4561 13.8771 13.8838 13.9044 13.9206 14.1658 14.1717 14.4580 14.4732 14.5375 14.5761 14.6649 14.6858 14.8216 14.8217 14.9806 14.9941 15.0547 15.0941 15.4625 15.4720 15.5069 15.5202 15.5778 15.5865 16.3213 16.3690 16.3739 16.4079 16.5094 16.5153 17.2086 17.2232 17.2794 17.2833 17.7828 17.7923 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 0.9985 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 0.7249 ( 5203 PWs) bands (ev): -63.8843 -63.8843 -63.8835 -63.8835 -63.8819 -63.8819 -33.5271 -33.5271 -33.5206 -33.5206 -33.5167 -33.5166 -32.3248 -32.3247 -32.3166 -32.3166 -32.3084 -32.3084 -32.1816 -32.1816 -32.1781 -32.1780 -32.1740 -32.1740 3.3789 3.3792 3.5317 3.5322 3.7729 3.7738 7.2920 7.2921 8.3784 8.3785 8.7823 8.7824 9.5762 9.5767 10.0386 10.0410 10.1253 10.1261 10.4399 10.4467 10.5633 10.5671 10.9699 10.9731 12.0694 12.0709 12.2173 12.2477 12.2540 12.2589 12.2738 12.2841 12.4365 12.4388 12.4669 12.4764 12.5032 12.5231 12.8050 12.8319 12.9391 12.9460 13.0345 13.0940 13.1508 13.2335 13.2533 13.2685 13.4589 13.4700 13.4723 13.5053 14.1148 14.1172 14.5678 14.5729 14.7908 14.8089 14.8725 14.8749 14.9178 14.9286 15.0043 15.0225 15.0603 15.0757 15.2796 15.2802 15.3031 15.3120 15.3557 15.3560 16.4431 16.4458 16.6052 16.6164 16.8694 16.8836 16.9304 16.9306 17.5219 17.5270 18.0635 18.0677 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 0.9996 0.0008 0.0008 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 the Fermi energy is 15.1826 ev ! total energy = -974.76388675 Ry Harris-Foulkes estimate = -974.76388590 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -356.22118680 Ry hartree contribution = 256.47273460 Ry xc contribution = -213.55933303 Ry ewald contribution = -661.45569421 Ry smearing contrib. (-TS) = -0.00040731 Ry convergence has been achieved in 17 iterations Writing output data file MnNiP.save init_run : 13.06s CPU 22.50s WALL ( 1 calls) electrons : 376.28s CPU 384.71s WALL ( 1 calls) Called by init_run: wfcinit : 6.03s CPU 7.07s WALL ( 1 calls) potinit : 0.53s CPU 2.14s WALL ( 1 calls) Called by electrons: c_bands : 286.53s CPU 292.36s WALL ( 17 calls) sum_band : 63.22s CPU 63.99s WALL ( 17 calls) v_of_rho : 0.79s CPU 1.65s WALL ( 18 calls) v_h : 0.07s CPU 0.08s WALL ( 18 calls) v_xc : 0.72s CPU 1.21s WALL ( 18 calls) newd : 26.38s CPU 26.63s WALL ( 18 calls) mix_rho : 0.46s CPU 1.50s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.50s WALL ( 700 calls) cegterg : 277.35s CPU 282.95s WALL ( 340 calls) Called by sum_band: sum_band:bec : 6.39s CPU 6.51s WALL ( 340 calls) addusdens : 11.47s CPU 11.49s WALL ( 17 calls) Called by *egterg: h_psi : 128.46s CPU 130.65s WALL ( 1249 calls) s_psi : 23.90s CPU 23.94s WALL ( 1249 calls) g_psi : 0.15s CPU 0.17s WALL ( 889 calls) cdiaghg : 83.59s CPU 83.60s WALL ( 1229 calls) cegterg:over : 20.57s CPU 20.56s WALL ( 889 calls) cegterg:upda : 4.76s CPU 4.86s WALL ( 889 calls) cegterg:last : 2.73s CPU 2.78s WALL ( 340 calls) Called by h_psi: h_psi:vloc : 87.17s CPU 88.18s WALL ( 1249 calls) h_psi:vnl : 41.08s CPU 42.21s WALL ( 1249 calls) add_vuspsi : 17.20s CPU 17.87s WALL ( 1249 calls) General routines calbec : 33.58s CPU 33.99s WALL ( 1589 calls) fft : 1.78s CPU 3.07s WALL ( 542 calls) ffts : 0.07s CPU 0.20s WALL ( 140 calls) fftw : 91.81s CPU 91.53s WALL ( 440856 calls) interpolate : 0.49s CPU 0.62s WALL ( 140 calls) Parallel routines fft_scatter : 58.96s CPU 59.79s WALL ( 441538 calls) PWSCF : 6m41.03s CPU 7m24.46s WALL This run was terminated on: 11:39: 7 14Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=