Program PWSCF v.5.1.1 starts on 14Nov2015 at 16:35:31 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 157 45 12 6675 1003 152 Max 158 46 13 6680 1021 155 Sum 7567 2161 595 320529 48429 7333 bravais-lattice index = 14 lattice parameter (alat) = 11.6993 a.u. unit-cell volume = 833.9534 (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)= 11.699294 celldm(2)= 1.000000 celldm(3)= 0.601357 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 0.601357 ) 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 1.662906 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Ni 10.00 58.69340 Ni( 1.00) Mn 15.00 54.93800 Mn( 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 0.2375580), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4751161), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.7126741), wk = 0.0114286 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2309401 0.2375580), wk = 0.0685714 k( 7) = ( 0.0000000 0.2309401 0.4751161), wk = 0.0685714 k( 8) = ( 0.0000000 0.2309401 0.7126741), wk = 0.0685714 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4618802 0.2375580), wk = 0.0685714 k( 11) = ( 0.0000000 0.4618802 0.4751161), wk = 0.0685714 k( 12) = ( 0.0000000 0.4618802 0.7126741), wk = 0.0685714 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.3464102 0.2375580), wk = 0.0685714 k( 15) = ( 0.2000000 0.3464102 0.4751161), wk = 0.0685714 k( 16) = ( 0.2000000 0.3464102 0.7126741), wk = 0.0685714 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.5773503 0.2375580), wk = 0.0685714 k( 19) = ( 0.2000000 0.5773503 0.4751161), wk = 0.0685714 k( 20) = ( 0.2000000 0.5773503 0.7126741), 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: 320529 G-vectors FFT dimensions: ( 108, 108, 64) Smooth grid: 48429 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 264, 108) NL pseudopotentials 0.50 Mb ( 132, 246) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.05 Mb ( 6680) G-vector shells 0.02 Mb ( 3072) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.74 Mb ( 264, 432) Each subspace H/S matrix 2.85 Mb ( 432, 432) Each matrix 0.81 Mb ( 246, 2, 108) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 89.99707, renormalised to 90.00000 Starting wfc are 138 randomized atomic wfcs total cpu time spent up to now is 42.0 secs per-process dynamical memory: 78.3 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 63.8 secs total energy = -993.09731587 Ry Harris-Foulkes estimate = -993.84850285 Ry estimated scf accuracy < 1.55695958 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 3.6 total cpu time spent up to now is 88.9 secs total energy = -991.43523963 Ry Harris-Foulkes estimate = -995.50591384 Ry estimated scf accuracy < 54.75038104 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 3.2 total cpu time spent up to now is 113.4 secs total energy = -993.68716048 Ry Harris-Foulkes estimate = -993.80161019 Ry estimated scf accuracy < 1.34529344 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-03, avg # of iterations = 1.0 total cpu time spent up to now is 129.4 secs total energy = -993.66496972 Ry Harris-Foulkes estimate = -993.72349770 Ry estimated scf accuracy < 0.36536208 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.06E-04, avg # of iterations = 2.1 total cpu time spent up to now is 148.0 secs total energy = -993.69968373 Ry Harris-Foulkes estimate = -993.71847676 Ry estimated scf accuracy < 0.18966819 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 1.1 total cpu time spent up to now is 164.1 secs total energy = -993.70770949 Ry Harris-Foulkes estimate = -993.70790834 Ry estimated scf accuracy < 0.01385374 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-05, avg # of iterations = 3.9 total cpu time spent up to now is 185.7 secs total energy = -993.70769388 Ry Harris-Foulkes estimate = -993.70886720 Ry estimated scf accuracy < 0.00945673 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 1.9 total cpu time spent up to now is 203.2 secs total energy = -993.70843739 Ry Harris-Foulkes estimate = -993.70852628 Ry estimated scf accuracy < 0.00074806 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.31E-07, avg # of iterations = 3.4 total cpu time spent up to now is 228.4 secs total energy = -993.70860106 Ry Harris-Foulkes estimate = -993.70860151 Ry estimated scf accuracy < 0.00001206 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 3.6 total cpu time spent up to now is 255.5 secs total energy = -993.70860382 Ry Harris-Foulkes estimate = -993.70860588 Ry estimated scf accuracy < 0.00001332 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 1.1 total cpu time spent up to now is 271.7 secs total energy = -993.70860375 Ry Harris-Foulkes estimate = -993.70860438 Ry estimated scf accuracy < 0.00000615 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.84E-09, avg # of iterations = 1.2 total cpu time spent up to now is 288.1 secs total energy = -993.70860417 Ry Harris-Foulkes estimate = -993.70860410 Ry estimated scf accuracy < 0.00000026 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.90E-10, avg # of iterations = 3.6 total cpu time spent up to now is 317.1 secs total energy = -993.70860433 Ry Harris-Foulkes estimate = -993.70860427 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-11, avg # of iterations = 3.1 total cpu time spent up to now is 344.0 secs total energy = -993.70860437 Ry Harris-Foulkes estimate = -993.70860434 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-11, avg # of iterations = 2.2 total cpu time spent up to now is 364.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6059 PWs) bands (ev): -65.8087 -65.8087 -65.8063 -65.8063 -65.8063 -65.8063 -35.4444 -35.4444 -35.4418 -35.4418 -35.4315 -35.4315 -34.2378 -34.2378 -34.2288 -34.2288 -34.2161 -34.2161 -34.1120 -34.1120 -34.1087 -34.1087 -34.1046 -34.1046 -0.4326 -0.4326 1.2575 1.2575 1.6891 1.6891 7.0546 7.0546 7.1254 7.1254 7.4190 7.4190 7.4929 7.4929 8.7179 8.7179 9.3939 9.3939 9.6351 9.6351 9.6899 9.6899 9.8388 9.8388 10.5743 10.5743 10.6237 10.6237 10.7092 10.7092 10.8541 10.8541 10.9015 10.9015 10.9431 10.9431 11.1058 11.1058 11.1114 11.1114 11.2429 11.2429 11.2760 11.2760 11.9161 11.9161 12.2140 12.2140 12.2329 12.2329 12.2523 12.2523 12.2760 12.2760 12.4301 12.4301 12.4416 12.4416 12.6290 12.6290 12.6506 12.6506 13.0717 13.0717 13.1013 13.1013 13.1375 13.1375 13.1686 13.1686 13.3254 13.3254 13.6255 13.6255 13.6897 13.6897 15.2953 15.2953 15.3988 15.3988 15.8080 15.8080 15.8869 15.8869 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 0.9989 0.9989 0.9904 0.9904 0.8785 0.8785 0.4223 0.4223 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 0.2376 ( 6077 PWs) bands (ev): -65.8087 -65.8087 -65.8063 -65.8063 -65.8063 -65.8063 -35.4446 -35.4446 -35.4420 -35.4420 -35.4317 -35.4317 -34.2380 -34.2380 -34.2289 -34.2289 -34.2163 -34.2163 -34.1124 -34.1124 -34.1091 -34.1090 -34.1050 -34.1050 -0.2648 -0.2648 1.3284 1.3284 1.7386 1.7386 7.2131 7.2131 7.2853 7.2871 7.5765 7.5765 7.6519 7.6535 8.3402 8.3402 9.0228 9.0228 9.2471 9.2471 9.5671 9.5671 9.6118 9.6283 10.5331 10.5331 10.5582 10.5852 10.6157 10.6157 10.6724 10.7177 10.7177 10.7337 11.0256 11.0256 11.1100 11.1100 11.1151 11.1438 11.4522 11.4778 11.4844 11.4844 12.0746 12.0746 12.1254 12.1254 12.2389 12.2550 12.2550 12.2711 12.2902 12.2902 12.4177 12.4177 12.4294 12.4351 12.6549 12.6710 12.6710 12.6948 12.9409 12.9409 13.0224 13.0224 13.0599 13.0623 13.2269 13.2269 13.4208 13.4208 13.6690 13.6690 13.7069 13.7387 14.1092 14.1092 15.6820 15.6820 15.7080 15.7080 15.7716 15.7788 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 0.9995 0.9994 0.0100 0.0100 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 0.4751 ( 6023 PWs) bands (ev): -65.8086 -65.8086 -65.8061 -65.8061 -65.8061 -65.8061 -35.4450 -35.4450 -35.4425 -35.4424 -35.4322 -35.4322 -34.2383 -34.2383 -34.2292 -34.2292 -34.2167 -34.2167 -34.1134 -34.1134 -34.1100 -34.1098 -34.1059 -34.1059 0.1974 0.1974 1.4538 1.4538 1.8557 1.8557 7.3883 7.3883 7.6135 7.6135 7.6928 7.6951 7.8186 7.8186 8.0161 8.0161 8.0858 8.0883 8.9006 8.9006 9.3673 9.3673 9.4109 9.4375 10.4160 10.4496 10.4496 10.4891 10.5378 10.5378 10.5599 10.5975 10.6785 10.6785 11.0448 11.0448 11.1275 11.1824 11.1878 11.1878 11.5646 11.5868 11.5875 11.5875 11.8869 11.8869 12.0003 12.0003 12.0723 12.1065 12.1065 12.1317 12.2397 12.2397 12.5433 12.5433 12.5514 12.5682 12.6719 12.6719 12.7125 12.7499 12.7637 12.7637 12.9047 12.9047 12.9052 12.9160 13.4529 13.4529 13.6176 13.6176 13.7244 13.7244 13.7296 13.7791 13.8235 13.8235 14.6343 14.6343 15.3214 15.3214 15.3747 15.3764 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 0.7127 ( 6005 PWs) bands (ev): -65.8085 -65.8085 -65.8061 -65.8061 -65.8061 -65.8061 -35.4454 -35.4454 -35.4428 -35.4427 -35.4326 -35.4326 -34.2386 -34.2386 -34.2295 -34.2295 -34.2171 -34.2170 -34.1142 -34.1142 -34.1106 -34.1105 -34.1065 -34.1065 0.7848 0.7848 1.3944 1.3944 1.9565 1.9565 6.7248 6.7248 6.9543 6.9543 7.9876 7.9876 8.0810 8.0821 8.5675 8.5675 8.6164 8.6164 8.6430 8.6449 9.0679 9.0679 9.1203 9.1373 10.4090 10.4090 10.4181 10.4536 10.5495 10.5495 10.5551 10.5817 10.7317 10.7317 11.0224 11.0224 11.0946 11.1206 11.2854 11.2854 11.4674 11.4674 11.5027 11.5077 11.5437 11.5437 11.8118 11.8118 11.8456 11.8456 11.8557 11.8779 12.2263 12.2263 12.6769 12.6769 12.6816 12.6828 12.7414 12.7414 12.7650 12.7804 12.8025 12.8025 12.8095 12.8160 12.8477 12.8477 13.5887 13.5887 13.6083 13.6331 13.7037 13.7037 13.7425 13.7425 13.9267 13.9267 14.0484 14.0484 15.0502 15.0502 15.0581 15.0588 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 ( 6066 PWs) bands (ev): -65.8085 -65.8085 -65.8065 -65.8065 -65.8063 -65.8063 -35.4439 -35.4438 -35.4414 -35.4414 -35.4325 -35.4325 -34.2366 -34.2366 -34.2286 -34.2286 -34.2175 -34.2175 -34.1116 -34.1116 -34.1087 -34.1087 -34.1050 -34.1050 -0.2754 -0.2754 1.1497 1.1500 1.5216 1.5219 6.5829 6.5882 6.8398 6.8459 8.0113 8.0191 8.1652 8.1736 8.7440 8.7443 9.2923 9.3012 9.4364 9.4382 9.6599 9.6707 9.9851 9.9916 10.3617 10.3712 10.5254 10.5541 10.6025 10.6288 10.8052 10.8253 10.9527 10.9528 11.0402 11.0575 11.1409 11.1858 11.2782 11.2830 11.3439 11.3489 11.3703 11.3952 11.7801 11.7803 12.0327 12.0391 12.1945 12.1957 12.2164 12.2377 12.3462 12.3550 12.3747 12.3910 12.5399 12.5410 12.6025 12.6048 12.7228 12.7254 13.1130 13.1162 13.1482 13.1499 13.2003 13.2079 13.2765 13.2805 13.5687 13.5719 13.5873 13.5911 13.6352 13.6387 14.9215 14.9290 15.4161 15.4179 15.6046 15.6168 16.3765 16.3808 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 0.9775 0.9719 0.7666 0.7439 0.0668 0.0391 0.0003 0.0002 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 0.2376 ( 6070 PWs) bands (ev): -65.8085 -65.8085 -65.8065 -65.8065 -65.8063 -65.8063 -35.4440 -35.4440 -35.4416 -35.4415 -35.4327 -35.4327 -34.2368 -34.2368 -34.2287 -34.2287 -34.2177 -34.2177 -34.1120 -34.1120 -34.1091 -34.1090 -34.1054 -34.1054 -0.1129 -0.1129 1.2314 1.2317 1.5840 1.5844 6.7560 6.7619 6.9729 6.9794 8.1343 8.1459 8.2181 8.2341 8.3270 8.3501 9.0753 9.1059 9.2360 9.2454 9.3663 9.3877 9.6221 9.6492 10.4703 10.5033 10.5042 10.5271 10.5453 10.5736 10.7164 10.7453 10.8028 10.8472 11.0760 11.1048 11.1407 11.1513 11.2818 11.2942 11.3914 11.4298 11.4729 11.4976 11.8721 11.8935 11.9660 11.9900 12.2143 12.2396 12.2717 12.2978 12.3373 12.3602 12.4502 12.4638 12.5236 12.5309 12.5937 12.6071 12.6981 12.7082 12.9939 12.9993 13.0458 13.0639 13.2516 13.2658 13.3418 13.3476 13.5372 13.5463 13.6351 13.6494 13.6923 13.7212 14.2354 14.2413 15.3524 15.3727 15.3978 15.4107 15.5676 15.5911 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 0.9994 0.0016 0.0006 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 0.4751 ( 6059 PWs) bands (ev): -65.8084 -65.8084 -65.8064 -65.8064 -65.8062 -65.8062 -35.4444 -35.4444 -35.4420 -35.4420 -35.4332 -35.4332 -34.2371 -34.2371 -34.2290 -34.2290 -34.2181 -34.2181 -34.1130 -34.1130 -34.1100 -34.1098 -34.1063 -34.1063 0.3318 0.3319 1.3948 1.3951 1.7324 1.7328 6.9898 7.0028 7.2480 7.2705 7.6727 7.6877 7.7750 7.7801 8.4133 8.4527 8.6608 8.6681 8.8496 8.8703 9.2860 9.3192 9.3973 9.4293 10.4137 10.4642 10.4786 10.5068 10.5954 10.6121 10.6587 10.6831 10.7021 10.7185 11.0405 11.0646 11.1308 11.1465 11.2894 11.3188 11.4182 11.4600 11.5091 11.5359 11.7144 11.7446 11.9134 11.9181 12.0417 12.0562 12.1531 12.1721 12.2957 12.3142 12.5416 12.5560 12.5901 12.6035 12.6897 12.6979 12.7640 12.7717 12.8742 12.8905 12.9570 12.9671 13.0727 13.0862 13.4278 13.4353 13.6268 13.6433 13.7295 13.7427 13.8856 13.9011 14.0502 14.0604 14.4395 14.4416 15.1905 15.2319 15.3197 15.3687 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 0.9988 0.9968 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 0.7127 ( 6035 PWs) bands (ev): -65.8084 -65.8084 -65.8063 -65.8063 -65.8061 -65.8061 -35.4448 -35.4448 -35.4423 -35.4423 -35.4336 -35.4336 -34.2374 -34.2374 -34.2293 -34.2293 -34.2184 -34.2184 -34.1138 -34.1138 -34.1106 -34.1105 -34.1070 -34.1070 0.8860 0.8860 1.4000 1.4000 1.8614 1.8615 6.5185 6.5216 6.8298 6.8316 7.8242 7.8660 8.0170 8.0394 8.2928 8.3449 8.8024 8.8468 8.8885 8.9423 9.1029 9.1606 9.1757 9.2165 10.4597 10.4921 10.5020 10.5400 10.6003 10.6298 10.6348 10.6629 10.7944 10.8055 10.9718 10.9760 11.0462 11.0647 11.3118 11.3320 11.3882 11.4576 11.4673 11.5089 11.5482 11.5760 11.6666 11.6689 11.7375 11.7496 11.8035 11.8208 12.2834 12.2926 12.5932 12.6173 12.6704 12.6925 12.7803 12.7928 12.8753 12.8957 12.9003 12.9244 12.9374 12.9576 13.0049 13.0182 13.4113 13.4161 13.4918 13.5073 13.8357 13.8479 13.9143 13.9300 14.0472 14.0655 14.2798 14.2921 15.0978 15.1078 15.1725 15.1869 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 ( 6062 PWs) bands (ev): -65.8080 -65.8080 -65.8070 -65.8070 -65.8063 -65.8063 -35.4432 -35.4432 -35.4398 -35.4398 -35.4347 -35.4347 -34.2344 -34.2343 -34.2278 -34.2278 -34.2205 -34.2205 -34.1109 -34.1109 -34.1086 -34.1086 -34.1059 -34.1059 0.1579 0.1581 0.7531 0.7536 1.2871 1.2876 6.2266 6.2281 7.1734 7.1746 7.9182 7.9247 8.7432 8.7635 8.7998 8.8069 9.1146 9.1159 9.5479 9.5534 9.6219 9.6265 9.9763 9.9844 10.2133 10.2208 10.5467 10.5612 10.7071 10.7222 10.8278 10.8583 11.1097 11.1378 11.1908 11.1910 11.2290 11.2384 11.2491 11.2698 11.4080 11.4308 11.5032 11.5070 11.6294 11.6348 11.9295 11.9464 12.0973 12.1163 12.1474 12.1564 12.2242 12.2300 12.4415 12.4507 12.5437 12.5751 12.7526 12.7535 12.7723 12.7861 13.1469 13.1497 13.2529 13.2580 13.3738 13.3771 13.4446 13.4448 13.5024 13.5152 13.6605 13.6672 14.2609 14.2656 14.6019 14.6253 15.0923 15.1115 15.1416 15.1496 16.0839 16.0842 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 0.7827 0.7463 0.0015 0.0010 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 0.2376 ( 6071 PWs) bands (ev): -65.8080 -65.8080 -65.8069 -65.8069 -65.8063 -65.8063 -35.4434 -35.4434 -35.4400 -35.4399 -35.4349 -35.4349 -34.2345 -34.2345 -34.2280 -34.2279 -34.2207 -34.2206 -34.1113 -34.1113 -34.1090 -34.1089 -34.1063 -34.1063 0.3041 0.3043 0.8666 0.8672 1.3631 1.3638 6.4055 6.4077 7.2031 7.2053 7.8421 7.8443 8.4458 8.4800 8.8591 8.8765 9.1281 9.1450 9.1791 9.2114 9.2781 9.2933 9.7535 9.7908 10.3508 10.3526 10.5499 10.5724 10.6376 10.6698 10.8406 10.8568 11.0105 11.0506 11.0985 11.1327 11.2268 11.2479 11.2636 11.2985 11.3407 11.3605 11.4648 11.5258 11.6597 11.6789 11.8951 11.9244 12.1113 12.1251 12.1909 12.2144 12.3856 12.4054 12.4650 12.4712 12.5151 12.5522 12.7108 12.7251 12.7845 12.7975 13.0093 13.0324 13.1442 13.1792 13.4498 13.4595 13.5710 13.5757 13.6100 13.6245 13.8178 13.8435 13.9809 13.9878 14.2534 14.2725 14.7403 14.7474 15.1083 15.1183 15.2800 15.3102 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 0.9999 0.8152 0.2520 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 0.4751 ( 6060 PWs) bands (ev): -65.8080 -65.8080 -65.8069 -65.8069 -65.8062 -65.8062 -35.4438 -35.4438 -35.4404 -35.4403 -35.4354 -35.4354 -34.2349 -34.2348 -34.2283 -34.2283 -34.2211 -34.2210 -34.1123 -34.1123 -34.1099 -34.1098 -34.1072 -34.1072 0.6940 0.6943 1.1446 1.1454 1.5361 1.5369 6.6817 6.6976 7.0257 7.0557 7.4358 7.4425 8.1109 8.1211 8.5757 8.6351 8.7454 8.7616 9.0319 9.0679 9.2318 9.2463 9.5518 9.5804 10.4666 10.4790 10.5673 10.5975 10.6493 10.6664 10.8169 10.8345 10.8483 10.8919 11.0415 11.0777 11.1442 11.1573 11.2159 11.3063 11.3107 11.3721 11.4148 11.4606 11.5375 11.5904 11.7200 11.7291 12.0639 12.0711 12.1307 12.1605 12.3277 12.3400 12.5751 12.5837 12.6557 12.7005 12.7739 12.7872 12.8054 12.8228 12.9825 12.9973 13.0254 13.0677 13.3220 13.3391 13.4410 13.4477 13.5089 13.5307 13.9533 13.9962 14.1360 14.1548 14.1984 14.2120 14.5639 14.5913 14.7510 14.7730 15.4043 15.4258 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 0.9992 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 0.7127 ( 6052 PWs) bands (ev): -65.8079 -65.8079 -65.8068 -65.8068 -65.8061 -65.8061 -35.4441 -35.4441 -35.4408 -35.4407 -35.4358 -35.4358 -34.2351 -34.2351 -34.2286 -34.2286 -34.2214 -34.2213 -34.1130 -34.1130 -34.1106 -34.1105 -34.1079 -34.1079 1.1407 1.1410 1.3690 1.3693 1.6578 1.6582 6.1419 6.1453 6.8001 6.8017 7.5485 7.6128 7.7925 7.8624 8.5636 8.5945 8.8116 8.8484 8.9745 9.0332 9.1784 9.1924 9.4066 9.4247 10.5929 10.6208 10.6658 10.6731 10.6990 10.7157 10.7731 10.7793 10.8159 10.8473 10.9611 10.9781 10.9981 11.0259 11.2650 11.2917 11.3086 11.3587 11.3948 11.4084 11.4631 11.5518 11.5555 11.5727 11.7040 11.7139 11.7562 11.7982 12.3184 12.3264 12.5975 12.6113 12.8005 12.8197 12.8630 12.8789 12.9278 12.9347 12.9656 13.0036 13.0732 13.1033 13.1656 13.1744 13.2918 13.3069 13.3652 13.3807 13.9938 13.9978 14.1238 14.1262 14.2934 14.3104 14.9241 14.9326 15.0907 15.0958 15.3602 15.3720 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 0.9988 0.9889 0.4775 0.3237 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 k = 0.2000 0.3464-0.0000 ( 6060 PWs) bands (ev): -65.8082 -65.8082 -65.8068 -65.8068 -65.8063 -65.8063 -35.4433 -35.4433 -35.4402 -35.4402 -35.4342 -35.4342 -34.2348 -34.2348 -34.2281 -34.2281 -34.2198 -34.2198 -34.1111 -34.1111 -34.1086 -34.1086 -34.1057 -34.1057 0.0206 0.0206 0.9711 0.9711 1.2356 1.2356 6.5485 6.5485 6.7363 6.7363 8.0476 8.0476 8.7271 8.7271 8.7866 8.7866 9.0803 9.0803 9.5191 9.5191 9.6762 9.6762 10.0438 10.0438 10.1481 10.1481 10.6061 10.6061 10.6757 10.6757 10.8517 10.8517 10.8897 10.8897 11.1678 11.1678 11.2654 11.2654 11.3383 11.3383 11.4292 11.4292 11.5337 11.5337 11.6590 11.6590 11.8324 11.8324 12.1637 12.1637 12.2040 12.2040 12.2802 12.2802 12.4062 12.4062 12.5072 12.5072 12.7383 12.7383 12.7608 12.7608 13.1807 13.1807 13.2223 13.2223 13.3332 13.3332 13.3977 13.3977 13.5295 13.5295 13.6997 13.6997 14.0412 14.0412 14.7123 14.7123 15.2856 15.2856 15.3932 15.3932 16.0275 16.0275 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 0.2320 0.2320 0.0140 0.0140 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 0.2376 ( 6062 PWs) bands (ev): -65.8081 -65.8081 -65.8068 -65.8068 -65.8062 -65.8062 -35.4435 -35.4435 -35.4405 -35.4404 -35.4344 -35.4344 -34.2350 -34.2349 -34.2282 -34.2282 -34.2200 -34.2199 -34.1115 -34.1115 -34.1090 -34.1089 -34.1061 -34.1061 0.1722 0.1723 1.0686 1.0687 1.3187 1.3190 6.6581 6.6603 6.8799 6.8846 7.9941 7.9986 8.3883 8.4155 8.8017 8.8039 8.9983 9.0571 9.2288 9.2407 9.4522 9.4790 9.6346 9.6452 10.3609 10.3669 10.5561 10.5904 10.6643 10.6738 10.7890 10.7896 10.8396 10.8400 11.1716 11.1853 11.2098 11.2132 11.3205 11.3382 11.3907 11.4147 11.4681 11.5049 11.6827 11.7349 11.8667 11.8717 12.1999 12.2025 12.2617 12.2626 12.3636 12.3777 12.4132 12.4296 12.5298 12.5351 12.6915 12.7061 12.7115 12.7187 13.0853 13.0853 13.1002 13.1376 13.4168 13.4236 13.5110 13.5319 13.5742 13.5753 13.7622 13.7721 13.9126 13.9258 14.3274 14.3380 14.9519 14.9577 15.0797 15.0948 15.3970 15.4007 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 0.9970 0.9970 0.9911 0.8774 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 0.4751 ( 6065 PWs) bands (ev): -65.8081 -65.8081 -65.8067 -65.8067 -65.8062 -65.8062 -35.4439 -35.4439 -35.4409 -35.4408 -35.4349 -35.4349 -34.2353 -34.2353 -34.2286 -34.2285 -34.2204 -34.2203 -34.1125 -34.1124 -34.1099 -34.1098 -34.1070 -34.1070 0.5806 0.5807 1.2884 1.2886 1.5204 1.5207 6.6413 6.6467 7.2549 7.2682 7.4836 7.4903 7.9348 7.9377 8.5911 8.6326 8.7488 8.7649 8.9653 9.0000 9.2953 9.2984 9.4996 9.5048 10.4606 10.4850 10.5593 10.5838 10.6629 10.6956 10.7362 10.7451 10.7706 10.7712 11.0756 11.1132 11.1391 11.1466 11.2742 11.2999 11.3959 11.3992 11.4291 11.4386 11.5471 11.5967 11.7786 11.7912 12.0509 12.0597 12.1510 12.1591 12.3467 12.3583 12.5725 12.5772 12.6757 12.6798 12.6917 12.7097 12.7807 12.7955 12.9749 12.9877 13.0361 13.0671 13.2615 13.2736 13.4472 13.4606 13.5237 13.5290 13.9328 13.9508 14.0959 14.1060 14.2482 14.2505 14.3752 14.3880 15.0623 15.0711 15.3386 15.3439 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 0.9992 0.0008 0.0003 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 0.7127 ( 6048 PWs) bands (ev): -65.8080 -65.8080 -65.8067 -65.8067 -65.8061 -65.8061 -35.4442 -35.4442 -35.4412 -35.4412 -35.4352 -35.4352 -34.2356 -34.2355 -34.2288 -34.2288 -34.2207 -34.2207 -34.1132 -34.1132 -34.1106 -34.1105 -34.1077 -34.1077 1.0656 1.0657 1.3991 1.3992 1.7001 1.7003 6.1687 6.1704 6.8278 6.8285 7.6170 7.6387 8.1064 8.1229 8.1840 8.2041 8.9293 8.9338 9.0170 9.0484 9.1192 9.1278 9.3993 9.4000 10.5791 10.6071 10.6183 10.6215 10.6794 10.7017 10.7565 10.7641 10.7904 10.8022 10.9820 10.9852 11.0044 11.0309 11.2639 11.2812 11.3418 11.3460 11.4538 11.4600 11.5087 11.5349 11.5753 11.5757 11.6977 11.6992 11.7646 11.7895 12.3161 12.3182 12.6403 12.6404 12.7585 12.7613 12.8154 12.8253 12.9571 12.9597 12.9916 12.9944 13.0588 13.0826 13.1148 13.1205 13.3179 13.3219 13.3759 13.3803 14.0083 14.0108 14.0576 14.0594 14.3272 14.3386 14.6659 14.6734 15.0181 15.0230 15.4003 15.4034 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 0.9975 0.9745 0.9616 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 ( 6082 PWs) bands (ev): -65.8078 -65.8078 -65.8073 -65.8073 -65.8063 -65.8063 -35.4430 -35.4430 -35.4386 -35.4386 -35.4360 -35.4360 -34.2335 -34.2335 -34.2273 -34.2273 -34.2218 -34.2218 -34.1108 -34.1108 -34.1083 -34.1083 -34.1064 -34.1064 0.4600 0.4600 0.6135 0.6135 1.0409 1.0409 6.4964 6.4964 7.2782 7.2782 7.3038 7.3038 8.8070 8.8070 9.0481 9.0481 9.2012 9.2012 9.6155 9.6155 9.6448 9.6448 9.8229 9.8229 10.2291 10.2291 10.6679 10.6679 10.7890 10.7890 10.8568 10.8568 10.9566 10.9566 11.0326 11.0326 11.3151 11.3151 11.3947 11.3947 11.4821 11.4821 11.5577 11.5577 11.7678 11.7678 11.8568 11.8568 11.9687 11.9687 12.0138 12.0138 12.3382 12.3382 12.4409 12.4409 12.5810 12.5810 12.6590 12.6590 12.8321 12.8321 13.2196 13.2196 13.2847 13.2847 13.3525 13.3525 13.3886 13.3886 13.5687 13.5687 14.0748 14.0748 14.7473 14.7473 14.7877 14.7877 14.8952 14.8952 14.9695 14.9695 15.6113 15.6113 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 0.0170 0.0170 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 0.2376 ( 6075 PWs) bands (ev): -65.8077 -65.8077 -65.8072 -65.8072 -65.8063 -65.8063 -35.4432 -35.4432 -35.4388 -35.4388 -35.4362 -35.4362 -34.2337 -34.2336 -34.2275 -34.2274 -34.2220 -34.2219 -34.1112 -34.1112 -34.1088 -34.1086 -34.1068 -34.1067 0.5947 0.5947 0.7331 0.7334 1.1353 1.1356 6.6107 6.6116 7.2596 7.2601 7.3864 7.3867 8.4926 8.5090 9.0342 9.0515 9.0789 9.0798 9.2962 9.3060 9.4003 9.4213 9.6787 9.7135 10.3026 10.3044 10.6502 10.6908 10.7226 10.7233 10.8704 10.8732 10.8981 10.9254 11.0200 11.0217 11.2268 11.2637 11.3303 11.3424 11.4378 11.4449 11.5217 11.5264 11.6361 11.6760 11.8492 11.8684 12.1005 12.1064 12.1821 12.1849 12.3943 12.4071 12.4295 12.4614 12.5318 12.5621 12.6647 12.6697 12.7841 12.7944 13.0991 13.1203 13.1758 13.2071 13.4490 13.4560 13.5222 13.5273 13.6069 13.6204 14.0960 14.1233 14.2711 14.2891 14.4218 14.4283 14.5748 14.5783 14.9881 15.0025 15.2602 15.2889 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 0.9918 0.9623 0.3017 0.0414 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 0.4751 ( 6057 PWs) bands (ev): -65.8077 -65.8077 -65.8072 -65.8072 -65.8062 -65.8062 -35.4437 -35.4436 -35.4393 -35.4392 -35.4367 -35.4367 -34.2341 -34.2340 -34.2279 -34.2278 -34.2223 -34.2223 -34.1121 -34.1121 -34.1097 -34.1095 -34.1076 -34.1076 0.9465 0.9466 1.0337 1.0341 1.3608 1.3614 6.5172 6.5214 7.2373 7.2549 7.3614 7.3639 8.1885 8.1954 8.5480 8.5668 8.6164 8.6181 9.1483 9.1488 9.2952 9.3020 9.5829 9.5966 10.4258 10.4263 10.6241 10.6733 10.7456 10.7546 10.7852 10.7859 10.9518 10.9779 11.0001 11.0107 11.0685 11.1021 11.2122 11.2435 11.3459 11.3512 11.4550 11.4642 11.5399 11.5891 11.6428 11.6645 12.0860 12.0892 12.1069 12.1242 12.3536 12.3621 12.5978 12.6098 12.6328 12.6754 12.7526 12.7738 12.8182 12.8224 13.0114 13.0272 13.0610 13.1018 13.4131 13.4199 13.4311 13.4462 13.4989 13.5107 14.0105 14.0419 14.0590 14.0839 14.1348 14.1425 14.8749 14.8762 15.0560 15.0604 15.5137 15.5328 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 0.9995 0.9901 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 0.7127 ( 6060 PWs) bands (ev): -65.8076 -65.8076 -65.8071 -65.8071 -65.8061 -65.8061 -35.4440 -35.4440 -35.4396 -35.4396 -35.4370 -35.4370 -34.2343 -34.2343 -34.2281 -34.2281 -34.2226 -34.2226 -34.1128 -34.1128 -34.1104 -34.1103 -34.1083 -34.1083 1.3181 1.3184 1.3209 1.3211 1.5382 1.5386 5.9613 5.9625 6.9133 6.9150 7.3341 7.3496 8.0600 8.0785 8.6137 8.6163 8.6786 8.6873 9.0276 9.0297 9.1858 9.1902 9.5296 9.5341 10.5650 10.5662 10.7233 10.7421 10.7634 10.7675 10.7833 10.7833 10.8979 10.9000 10.9298 10.9439 10.9757 10.9967 11.1939 11.2178 11.3133 11.3139 11.3627 11.4017 11.4717 11.5370 11.5421 11.5518 11.7135 11.7249 11.7293 11.7700 12.3250 12.3280 12.6789 12.6832 12.8406 12.8588 12.8828 12.8872 12.9246 12.9281 13.0083 13.0298 13.0718 13.0834 13.2220 13.2225 13.2305 13.2434 13.3165 13.3175 14.1028 14.1085 14.2934 14.3098 14.4896 14.5017 14.5450 14.5452 15.2116 15.2167 15.7510 15.7589 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 0.9999 0.9989 0.9974 0.0143 0.0138 0.0077 0.0030 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 13.1644 ev ! total energy = -993.70860444 Ry Harris-Foulkes estimate = -993.70860438 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -406.59232367 Ry hartree contribution = 275.79734167 Ry xc contribution = -234.57026434 Ry ewald contribution = -628.34288349 Ry smearing contrib. (-TS) = -0.00047461 Ry convergence has been achieved in 15 iterations Writing output data file MnNiAs.save init_run : 13.60s CPU 20.68s WALL ( 1 calls) electrons : 316.78s CPU 322.88s WALL ( 1 calls) Called by init_run: wfcinit : 5.88s CPU 7.22s WALL ( 1 calls) potinit : 0.68s CPU 2.02s WALL ( 1 calls) Called by electrons: c_bands : 244.23s CPU 247.97s WALL ( 15 calls) sum_band : 53.18s CPU 53.73s WALL ( 15 calls) v_of_rho : 0.79s CPU 1.42s WALL ( 16 calls) v_h : 0.05s CPU 0.14s WALL ( 16 calls) v_xc : 0.73s CPU 0.96s WALL ( 16 calls) newd : 19.01s CPU 19.24s WALL ( 16 calls) mix_rho : 0.53s CPU 1.47s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.56s WALL ( 620 calls) cegterg : 237.19s CPU 240.74s WALL ( 300 calls) Called by sum_band: sum_band:bec : 4.07s CPU 4.18s WALL ( 300 calls) addusdens : 8.48s CPU 8.49s WALL ( 15 calls) Called by *egterg: h_psi : 113.59s CPU 115.62s WALL ( 1065 calls) s_psi : 16.57s CPU 16.57s WALL ( 1065 calls) g_psi : 0.18s CPU 0.18s WALL ( 745 calls) cdiaghg : 69.10s CPU 69.04s WALL ( 1045 calls) cegterg:over : 18.47s CPU 18.45s WALL ( 745 calls) cegterg:upda : 4.50s CPU 4.61s WALL ( 745 calls) cegterg:last : 2.71s CPU 2.74s WALL ( 300 calls) Called by h_psi: h_psi:vloc : 83.19s CPU 84.01s WALL ( 1065 calls) h_psi:vnl : 30.24s CPU 31.39s WALL ( 1065 calls) add_vuspsi : 12.60s CPU 13.16s WALL ( 1065 calls) General routines calbec : 24.87s CPU 25.37s WALL ( 1365 calls) fft : 1.53s CPU 2.98s WALL ( 480 calls) ffts : 0.09s CPU 0.10s WALL ( 124 calls) fftw : 85.95s CPU 87.60s WALL ( 384876 calls) interpolate : 0.48s CPU 0.52s WALL ( 124 calls) Parallel routines fft_scatter : 54.05s CPU 54.73s WALL ( 385480 calls) PWSCF : 5m40.58s CPU 6m17.72s WALL This run was terminated on: 16:41:48 14Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=