Program PWSCF v.5.1.1 starts on 14Nov2015 at 19:11:52 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 6691 1005 152 Max 158 46 13 6694 1019 157 Sum 7579 2161 595 321261 48465 7369 bravais-lattice index = 14 lattice parameter (alat) = 11.7069 a.u. unit-cell volume = 835.7043 (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)= 11.706853 celldm(2)= 1.000000 celldm(3)= 0.601453 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 0.601453 ) 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 1.662641 ) 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 0.2375201), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4750403), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.7125604), wk = 0.0114286 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0342857 k( 6) = ( 0.0000000 0.2309401 0.2375201), wk = 0.0685714 k( 7) = ( 0.0000000 0.2309401 0.4750403), wk = 0.0685714 k( 8) = ( 0.0000000 0.2309401 0.7125604), wk = 0.0685714 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0342857 k( 10) = ( 0.0000000 0.4618802 0.2375201), wk = 0.0685714 k( 11) = ( 0.0000000 0.4618802 0.4750403), wk = 0.0685714 k( 12) = ( 0.0000000 0.4618802 0.7125604), wk = 0.0685714 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0342857 k( 14) = ( 0.2000000 0.3464102 0.2375201), wk = 0.0685714 k( 15) = ( 0.2000000 0.3464102 0.4750403), wk = 0.0685714 k( 16) = ( 0.2000000 0.3464102 0.7125604), wk = 0.0685714 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0342857 k( 18) = ( 0.2000000 0.5773503 0.2375201), wk = 0.0685714 k( 19) = ( 0.2000000 0.5773503 0.4750403), wk = 0.0685714 k( 20) = ( 0.2000000 0.5773503 0.7125604), 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: 321261 G-vectors FFT dimensions: ( 108, 108, 64) Smooth grid: 48465 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 256, 108) NL pseudopotentials 0.48 Mb ( 128, 246) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.05 Mb ( 6694) G-vector shells 0.02 Mb ( 3106) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.69 Mb ( 256, 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 44.1 secs per-process dynamical memory: 78.0 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 65.6 secs total energy = -993.09285498 Ry Harris-Foulkes estimate = -993.84762646 Ry estimated scf accuracy < 1.56431081 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-03, avg # of iterations = 3.6 total cpu time spent up to now is 91.1 secs total energy = -991.42304356 Ry Harris-Foulkes estimate = -995.51597152 Ry estimated scf accuracy < 55.09233773 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-03, avg # of iterations = 3.2 total cpu time spent up to now is 115.9 secs total energy = -993.68501699 Ry Harris-Foulkes estimate = -993.80077010 Ry estimated scf accuracy < 1.36222742 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-03, avg # of iterations = 1.0 total cpu time spent up to now is 132.5 secs total energy = -993.66276917 Ry Harris-Foulkes estimate = -993.72168792 Ry estimated scf accuracy < 0.36970367 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.11E-04, avg # of iterations = 2.1 total cpu time spent up to now is 152.0 secs total energy = -993.69777765 Ry Harris-Foulkes estimate = -993.71671674 Ry estimated scf accuracy < 0.19118413 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 168.0 secs total energy = -993.70587538 Ry Harris-Foulkes estimate = -993.70605059 Ry estimated scf accuracy < 0.01402421 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 3.7 total cpu time spent up to now is 189.2 secs total energy = -993.70576634 Ry Harris-Foulkes estimate = -993.70700671 Ry estimated scf accuracy < 0.00998420 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 1.9 total cpu time spent up to now is 206.6 secs total energy = -993.70655123 Ry Harris-Foulkes estimate = -993.70664889 Ry estimated scf accuracy < 0.00082395 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.16E-07, avg # of iterations = 3.3 total cpu time spent up to now is 228.8 secs total energy = -993.70672854 Ry Harris-Foulkes estimate = -993.70672945 Ry estimated scf accuracy < 0.00001450 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 3.6 total cpu time spent up to now is 255.7 secs total energy = -993.70673203 Ry Harris-Foulkes estimate = -993.70673429 Ry estimated scf accuracy < 0.00001667 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 1.1 total cpu time spent up to now is 271.8 secs total energy = -993.70673179 Ry Harris-Foulkes estimate = -993.70673262 Ry estimated scf accuracy < 0.00000743 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.26E-09, avg # of iterations = 1.5 total cpu time spent up to now is 288.8 secs total energy = -993.70673228 Ry Harris-Foulkes estimate = -993.70673223 Ry estimated scf accuracy < 0.00000025 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.77E-10, avg # of iterations = 3.6 total cpu time spent up to now is 318.3 secs total energy = -993.70673245 Ry Harris-Foulkes estimate = -993.70673240 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.45E-11, avg # of iterations = 3.1 total cpu time spent up to now is 344.3 secs total energy = -993.70673250 Ry Harris-Foulkes estimate = -993.70673247 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.45E-11, avg # of iterations = 2.1 total cpu time spent up to now is 362.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6059 PWs) bands (ev): -65.8443 -65.8443 -65.8419 -65.8419 -65.8419 -65.8419 -35.4798 -35.4798 -35.4772 -35.4772 -35.4670 -35.4670 -34.2731 -34.2731 -34.2641 -34.2641 -34.2515 -34.2515 -34.1476 -34.1476 -34.1444 -34.1444 -34.1403 -34.1403 -0.4538 -0.4538 1.2312 1.2312 1.6611 1.6611 7.0303 7.0303 7.1011 7.1011 7.3943 7.3943 7.4682 7.4682 8.6924 8.6924 9.3667 9.3667 9.6075 9.6075 9.6622 9.6622 9.8129 9.8129 10.5459 10.5459 10.5953 10.5953 10.6761 10.6761 10.8251 10.8251 10.8723 10.8723 10.9141 10.9141 11.0760 11.0760 11.0817 11.0817 11.2131 11.2131 11.2462 11.2462 11.8841 11.8841 12.1806 12.1806 12.1997 12.1997 12.2188 12.2188 12.2428 12.2428 12.3966 12.3966 12.4081 12.4081 12.5946 12.5946 12.6162 12.6162 13.0358 13.0358 13.0655 13.0655 13.1017 13.1017 13.1323 13.1323 13.2889 13.2889 13.5880 13.5880 13.6522 13.6522 15.2429 15.2429 15.3558 15.3558 15.7645 15.7645 15.8433 15.8433 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 0.9902 0.9902 0.8763 0.8763 0.4281 0.4281 0.0000 0.0000 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 0.2375 ( 6077 PWs) bands (ev): -65.8443 -65.8443 -65.8419 -65.8419 -65.8419 -65.8419 -35.4800 -35.4800 -35.4775 -35.4774 -35.4672 -35.4672 -34.2732 -34.2732 -34.2642 -34.2642 -34.2517 -34.2516 -34.1480 -34.1480 -34.1448 -34.1447 -34.1407 -34.1407 -0.2865 -0.2865 1.3018 1.3018 1.7105 1.7105 7.1885 7.1885 7.2607 7.2625 7.5516 7.5516 7.6269 7.6286 8.3146 8.3146 8.9955 8.9955 9.2201 9.2201 9.5396 9.5396 9.5842 9.6007 10.5049 10.5049 10.5299 10.5570 10.5868 10.5868 10.6440 10.6891 10.6891 10.7052 10.9956 10.9956 11.0800 11.0800 11.0854 11.1140 11.4217 11.4473 11.4539 11.4539 12.0419 12.0419 12.0927 12.0927 12.2054 12.2215 12.2215 12.2375 12.2567 12.2567 12.3843 12.3843 12.3960 12.4016 12.6205 12.6367 12.6367 12.6604 12.9056 12.9056 12.9869 12.9869 13.0244 13.0268 13.1905 13.1905 13.3834 13.3834 13.6314 13.6314 13.6693 13.7010 14.0652 14.0652 15.6387 15.6387 15.6637 15.6637 15.7283 15.7354 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 0.0103 0.0103 0.0000 0.0000 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 0.4750 ( 6053 PWs) bands (ev): -65.8443 -65.8443 -65.8418 -65.8418 -65.8418 -65.8418 -35.4804 -35.4804 -35.4779 -35.4778 -35.4677 -35.4677 -34.2735 -34.2735 -34.2645 -34.2645 -34.2521 -34.2521 -34.1490 -34.1490 -34.1456 -34.1455 -34.1415 -34.1415 0.1742 0.1742 1.4266 1.4266 1.8274 1.8274 7.3634 7.3634 7.5880 7.5880 7.6673 7.6696 7.7925 7.7925 7.9905 7.9905 8.0603 8.0627 8.8740 8.8740 9.3403 9.3403 9.3838 9.4104 10.3882 10.4218 10.4218 10.4613 10.5097 10.5097 10.5319 10.5695 10.6501 10.6501 11.0149 11.0149 11.0978 11.1527 11.1578 11.1578 11.5337 11.5559 11.5566 11.5566 11.8546 11.8546 11.9678 11.9678 12.0392 12.0736 12.0736 12.0987 12.2062 12.2062 12.5090 12.5090 12.5172 12.5339 12.6370 12.6370 12.6779 12.7153 12.7290 12.7290 12.8696 12.8696 12.8701 12.8810 13.4151 13.4151 13.5795 13.5795 13.6866 13.6866 13.6917 13.7413 13.7817 13.7817 14.5921 14.5921 15.2788 15.2788 15.3321 15.3337 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 0.7126 ( 6053 PWs) bands (ev): -65.8442 -65.8442 -65.8418 -65.8418 -65.8417 -65.8417 -35.4807 -35.4807 -35.4782 -35.4781 -35.4681 -35.4681 -34.2738 -34.2738 -34.2647 -34.2647 -34.2524 -34.2524 -34.1498 -34.1498 -34.1462 -34.1461 -34.1422 -34.1422 0.7594 0.7594 1.3674 1.3674 1.9280 1.9280 6.7008 6.7008 6.9296 6.9296 7.9613 7.9613 8.0547 8.0558 8.5413 8.5413 8.5901 8.5901 8.6168 8.6187 9.0412 9.0412 9.0935 9.1105 10.3812 10.3812 10.3903 10.4259 10.5212 10.5212 10.5269 10.5535 10.7032 10.7032 10.9928 10.9928 11.0651 11.0911 11.2550 11.2550 11.4361 11.4361 11.4715 11.4764 11.5124 11.5124 11.7801 11.7801 11.8138 11.8138 11.8237 11.8460 12.1929 12.1929 12.6421 12.6421 12.6470 12.6483 12.7063 12.7063 12.7300 12.7453 12.7676 12.7676 12.7746 12.7811 12.8127 12.8127 13.5509 13.5509 13.5706 13.5955 13.6649 13.6649 13.7039 13.7039 13.8854 13.8854 14.0077 14.0077 15.0079 15.0079 15.0157 15.0164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6074 PWs) bands (ev): -65.8442 -65.8442 -65.8421 -65.8421 -65.8419 -65.8419 -35.4792 -35.4792 -35.4768 -35.4768 -35.4680 -35.4680 -34.2719 -34.2718 -34.2639 -34.2639 -34.2529 -34.2529 -34.1472 -34.1472 -34.1444 -34.1444 -34.1407 -34.1407 -0.2970 -0.2970 1.1238 1.1241 1.4942 1.4946 6.5593 6.5646 6.8155 6.8216 7.9864 7.9942 8.1400 8.1483 8.7183 8.7186 9.2643 9.2732 9.4090 9.4109 9.6322 9.6430 9.9586 9.9651 10.3310 10.3404 10.4973 10.5259 10.5742 10.6005 10.7764 10.7963 10.9230 10.9233 11.0109 11.0281 11.1110 11.1558 11.2481 11.2529 11.3135 11.3181 11.3400 11.3645 11.7487 11.7489 12.0000 12.0064 12.1612 12.1624 12.1831 12.2044 12.3129 12.3217 12.3412 12.3574 12.5058 12.5069 12.5684 12.5707 12.6882 12.6907 13.0772 13.0803 13.1123 13.1140 13.1640 13.1716 13.2399 13.2439 13.5311 13.5345 13.5498 13.5536 13.5976 13.6012 14.8760 14.8835 15.3731 15.3749 15.5619 15.5741 16.3278 16.3321 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 0.9773 0.9715 0.7643 0.7416 0.0680 0.0399 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 0.2375 ( 6072 PWs) bands (ev): -65.8441 -65.8441 -65.8421 -65.8421 -65.8419 -65.8419 -35.4794 -35.4794 -35.4770 -35.4770 -35.4682 -35.4682 -34.2720 -34.2720 -34.2640 -34.2640 -34.2531 -34.2530 -34.1476 -34.1476 -34.1448 -34.1447 -34.1411 -34.1411 -0.1350 -0.1349 1.2052 1.2055 1.5565 1.5569 6.7321 6.7380 6.9484 6.9549 8.1090 8.1206 8.1924 8.2084 8.3013 8.3244 9.0476 9.0781 9.2090 9.2184 9.3388 9.3603 9.5942 9.6213 10.4422 10.4751 10.4759 10.4990 10.5173 10.5455 10.6878 10.7167 10.7739 10.8182 11.0464 11.0751 11.1108 11.1214 11.2514 11.2637 11.3610 11.3994 11.4422 11.4668 11.8399 11.8613 11.9339 11.9577 12.1809 12.2062 12.2381 12.2641 12.3040 12.3268 12.4165 12.4300 12.4897 12.4971 12.5594 12.5728 12.6635 12.6736 12.9585 12.9638 13.0103 13.0284 13.2152 13.2294 13.3052 13.3110 13.4994 13.5086 13.5975 13.6117 13.6543 13.6833 14.1920 14.1980 15.3096 15.3299 15.3544 15.3673 15.5247 15.5481 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 0.0017 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 0.4750 ( 6073 PWs) bands (ev): -65.8441 -65.8441 -65.8420 -65.8420 -65.8418 -65.8418 -35.4798 -35.4798 -35.4775 -35.4774 -35.4687 -35.4687 -34.2723 -34.2723 -34.2643 -34.2643 -34.2535 -34.2534 -34.1486 -34.1486 -34.1456 -34.1455 -34.1420 -34.1419 0.3083 0.3083 1.3678 1.3681 1.7045 1.7048 6.9652 6.9782 7.2231 7.2456 7.6471 7.6620 7.7491 7.7542 8.3874 8.4268 8.6346 8.6419 8.8229 8.8437 9.2589 9.2921 9.3701 9.4020 10.3858 10.4364 10.4507 10.4789 10.5672 10.5838 10.6304 10.6546 10.6739 10.6900 11.0110 11.0350 11.1011 11.1167 11.2590 11.2884 11.3876 11.4294 11.4784 11.5052 11.6826 11.7129 11.8811 11.8858 12.0088 12.0234 12.1201 12.1392 12.2623 12.2808 12.5074 12.5218 12.5556 12.5690 12.6551 12.6632 12.7292 12.7369 12.8392 12.8554 12.9218 12.9318 13.0369 13.0504 13.3909 13.3983 13.5889 13.6054 13.6911 13.7043 13.8466 13.8619 14.0088 14.0190 14.3979 14.4000 15.1483 15.1897 15.2771 15.3261 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 0.7126 ( 6045 PWs) bands (ev): -65.8440 -65.8440 -65.8419 -65.8419 -65.8417 -65.8417 -35.4802 -35.4802 -35.4778 -35.4777 -35.4691 -35.4691 -34.2726 -34.2726 -34.2646 -34.2645 -34.2538 -34.2538 -34.1494 -34.1494 -34.1462 -34.1462 -34.1426 -34.1426 0.8603 0.8603 1.3729 1.3729 1.8331 1.8331 6.4947 6.4978 6.8054 6.8072 7.7982 7.8400 7.9911 8.0136 8.2668 8.3188 8.7758 8.8202 8.8620 8.9157 9.0762 9.1339 9.1489 9.1896 10.4317 10.4641 10.4740 10.5121 10.5720 10.6015 10.6065 10.6346 10.7658 10.7769 10.9425 10.9467 11.0168 11.0354 11.2811 11.3013 11.3574 11.4267 11.4363 11.4778 11.5169 11.5447 11.6352 11.6375 11.7058 11.7179 11.7718 11.7891 12.2501 12.2593 12.5588 12.5829 12.6357 12.6578 12.7453 12.7578 12.8403 12.8606 12.8652 12.8893 12.9021 12.9223 12.9693 12.9827 13.3743 13.3792 13.4543 13.4698 13.7968 13.8090 13.8752 13.8912 14.0059 14.0244 14.2382 14.2506 15.0556 15.0655 15.1301 15.1444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6072 PWs) bands (ev): -65.8437 -65.8437 -65.8426 -65.8426 -65.8419 -65.8419 -35.4786 -35.4786 -35.4752 -35.4752 -35.4702 -35.4702 -34.2696 -34.2696 -34.2631 -34.2631 -34.2558 -34.2558 -34.1465 -34.1465 -34.1442 -34.1442 -34.1416 -34.1416 0.1352 0.1354 0.7285 0.7291 1.2606 1.2611 6.2035 6.2050 7.1485 7.1497 7.8929 7.8993 8.7172 8.7376 8.7739 8.7809 9.0874 9.0887 9.5201 9.5256 9.5941 9.5987 9.9470 9.9551 10.1863 10.1938 10.5186 10.5331 10.6785 10.6936 10.7990 10.8297 11.0796 11.1077 11.1606 11.1609 11.1990 11.2084 11.2191 11.2396 11.3772 11.4000 11.4724 11.4762 11.5986 11.6039 11.8970 11.9140 12.0648 12.0837 12.1145 12.1235 12.1907 12.1965 12.4077 12.4169 12.5096 12.5409 12.7180 12.7189 12.7377 12.7514 13.1110 13.1137 13.2166 13.2217 13.3372 13.3405 13.4075 13.4075 13.4649 13.4780 13.6218 13.6288 14.2213 14.2260 14.5603 14.5836 15.0508 15.0698 15.0997 15.1079 16.0392 16.0395 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 0.7818 0.7452 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 0.2375 ( 6081 PWs) bands (ev): -65.8437 -65.8437 -65.8426 -65.8426 -65.8419 -65.8419 -35.4788 -35.4788 -35.4754 -35.4753 -35.4704 -35.4704 -34.2698 -34.2697 -34.2633 -34.2632 -34.2560 -34.2560 -34.1470 -34.1470 -34.1447 -34.1445 -34.1420 -34.1420 0.2810 0.2811 0.8416 0.8422 1.3363 1.3370 6.3820 6.3843 7.1779 7.1802 7.8163 7.8185 8.4205 8.4546 8.8326 8.8501 9.1009 9.1179 9.1519 9.1841 9.2507 9.2660 9.7252 9.7625 10.3233 10.3251 10.5218 10.5443 10.6093 10.6415 10.8117 10.8281 10.9809 11.0210 11.0687 11.1030 11.1966 11.2177 11.2336 11.2683 11.3104 11.3301 11.4340 11.4949 11.6284 11.6475 11.8628 11.8921 12.0784 12.0922 12.1579 12.1814 12.3519 12.3718 12.4311 12.4374 12.4811 12.5181 12.6763 12.6906 12.7498 12.7628 12.9738 12.9969 13.1082 13.1432 13.4130 13.4226 13.5334 13.5381 13.5725 13.5870 13.7784 13.8042 13.9420 13.9489 14.2122 14.2313 14.6985 14.7056 15.0659 15.0758 15.2380 15.2682 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 0.8148 0.2514 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4750 ( 6079 PWs) bands (ev): -65.8436 -65.8436 -65.8425 -65.8425 -65.8418 -65.8418 -35.4792 -35.4792 -35.4758 -35.4758 -35.4709 -35.4709 -34.2701 -34.2700 -34.2636 -34.2636 -34.2564 -34.2564 -34.1479 -34.1479 -34.1455 -34.1454 -34.1429 -34.1428 0.6695 0.6698 1.1185 1.1193 1.5087 1.5095 6.6575 6.6734 7.0008 7.0307 7.4100 7.4167 8.0853 8.0955 8.5496 8.6090 8.7192 8.7355 9.0052 9.0413 9.2046 9.2191 9.5241 9.5527 10.4388 10.4511 10.5392 10.5694 10.6210 10.6382 10.7881 10.8057 10.8195 10.8630 11.0121 11.0482 11.1144 11.1277 11.1858 11.2760 11.2805 11.3418 11.3841 11.4299 11.5062 11.5592 11.6882 11.6974 12.0310 12.0382 12.0977 12.1275 12.2945 12.3068 12.5407 12.5493 12.6213 12.6661 12.7389 12.7523 12.7706 12.7879 12.9470 12.9618 12.9898 13.0321 13.2853 13.3025 13.4041 13.4108 13.4717 13.4935 13.9138 13.9566 14.0950 14.1142 14.1574 14.1712 14.5229 14.5503 14.7100 14.7320 15.3616 15.3830 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 0.7126 ( 6063 PWs) bands (ev): -65.8435 -65.8435 -65.8424 -65.8424 -65.8417 -65.8417 -35.4795 -35.4795 -35.4762 -35.4761 -35.4712 -35.4712 -34.2704 -34.2703 -34.2639 -34.2639 -34.2567 -34.2567 -34.1486 -34.1486 -34.1462 -34.1461 -34.1435 -34.1435 1.1143 1.1146 1.3420 1.3424 1.6299 1.6303 6.1186 6.1220 6.7758 6.7774 7.5233 7.5874 7.7669 7.8367 8.5372 8.5682 8.7849 8.8217 8.9480 9.0066 9.1516 9.1656 9.3793 9.3974 10.5646 10.5925 10.6374 10.6446 10.6705 10.6873 10.7445 10.7507 10.7871 10.8185 10.9320 10.9490 10.9689 10.9969 11.2347 11.2611 11.2781 11.3280 11.3644 11.3778 11.4323 11.5208 11.5245 11.5417 11.6721 11.6820 11.7244 11.7664 12.2851 12.2932 12.5630 12.5768 12.7654 12.7846 12.8278 12.8436 12.8925 12.8994 12.9303 12.9682 13.0373 13.0675 13.1295 13.1383 13.2553 13.2704 13.3284 13.3439 13.9547 13.9585 14.0843 14.0867 14.2515 14.2686 14.8811 14.8898 15.0484 15.0536 15.3175 15.3292 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 0.9887 0.4787 0.3247 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 ( 6086 PWs) bands (ev): -65.8438 -65.8438 -65.8425 -65.8425 -65.8419 -65.8419 -35.4787 -35.4787 -35.4757 -35.4757 -35.4696 -35.4696 -34.2701 -34.2701 -34.2634 -34.2634 -34.2551 -34.2551 -34.1467 -34.1467 -34.1442 -34.1442 -34.1414 -34.1414 -0.0017 -0.0017 0.9458 0.9458 1.2093 1.2093 6.5247 6.5247 6.7120 6.7120 8.0225 8.0225 8.7012 8.7012 8.7607 8.7607 9.0527 9.0527 9.4914 9.4914 9.6482 9.6482 10.0144 10.0144 10.1211 10.1211 10.5778 10.5778 10.6473 10.6473 10.8224 10.8224 10.8606 10.8606 11.1380 11.1380 11.2351 11.2351 11.3080 11.3080 11.3985 11.3985 11.5024 11.5024 11.6281 11.6281 11.8004 11.8004 12.1308 12.1308 12.1709 12.1709 12.2467 12.2467 12.3726 12.3726 12.4734 12.4734 12.7036 12.7036 12.7261 12.7261 13.1445 13.1445 13.1860 13.1860 13.2966 13.2966 13.3606 13.3606 13.4920 13.4920 13.6614 13.6614 14.0022 14.0022 14.6698 14.6698 15.2438 15.2438 15.3504 15.3504 15.9832 15.9832 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 0.2339 0.2339 0.0142 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2375 ( 6087 PWs) bands (ev): -65.8438 -65.8438 -65.8425 -65.8425 -65.8419 -65.8419 -35.4789 -35.4789 -35.4759 -35.4758 -35.4699 -35.4699 -34.2702 -34.2702 -34.2635 -34.2635 -34.2553 -34.2553 -34.1471 -34.1471 -34.1447 -34.1446 -34.1418 -34.1418 0.1494 0.1495 1.0429 1.0430 1.2922 1.2924 6.6340 6.6362 6.8554 6.8601 7.9683 7.9728 8.3627 8.3900 8.7757 8.7779 8.9712 9.0299 9.2015 9.2134 9.4242 9.4510 9.6068 9.6174 10.3332 10.3392 10.5280 10.5624 10.6360 10.6455 10.7600 10.7607 10.8107 10.8111 11.1417 11.1554 11.1798 11.1831 11.2901 11.3078 11.3603 11.3842 11.4371 11.4739 11.6510 11.7032 11.8348 11.8398 12.1667 12.1694 12.2285 12.2293 12.3298 12.3439 12.3795 12.3959 12.4958 12.5011 12.6569 12.6715 12.6769 12.6841 13.0495 13.0495 13.0644 13.1018 13.3799 13.3867 13.4736 13.4946 13.5367 13.5379 13.7235 13.7335 13.8737 13.8869 14.2852 14.2958 14.9097 14.9155 15.0376 15.0526 15.3547 15.3583 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 0.9910 0.8757 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4750 ( 6073 PWs) bands (ev): -65.8437 -65.8437 -65.8424 -65.8424 -65.8418 -65.8418 -35.4793 -35.4793 -35.4763 -35.4762 -35.4703 -35.4703 -34.2706 -34.2705 -34.2638 -34.2638 -34.2557 -34.2557 -34.1481 -34.1481 -34.1456 -34.1454 -34.1427 -34.1427 0.5563 0.5565 1.2619 1.2620 1.4931 1.4934 6.6171 6.6224 7.2299 7.2432 7.4579 7.4645 7.9090 7.9119 8.5646 8.6060 8.7231 8.7392 8.9387 8.9735 9.2680 9.2710 9.4721 9.4773 10.4327 10.4571 10.5311 10.5558 10.6345 10.6672 10.7076 10.7165 10.7420 10.7428 11.0459 11.0835 11.1095 11.1170 11.2439 11.2697 11.3652 11.3687 11.3985 11.4079 11.5160 11.5656 11.7467 11.7593 12.0181 12.0269 12.1179 12.1261 12.3133 12.3250 12.5381 12.5429 12.6412 12.6453 12.6571 12.6751 12.7458 12.7605 12.9395 12.9523 13.0006 13.0315 13.2250 13.2372 13.4102 13.4235 13.4865 13.4918 13.8934 13.9115 14.0563 14.0663 14.2070 14.2093 14.3340 14.3469 15.0202 15.0290 15.2962 15.3015 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 0.7126 ( 6060 PWs) bands (ev): -65.8437 -65.8437 -65.8423 -65.8423 -65.8417 -65.8417 -35.4796 -35.4796 -35.4766 -35.4766 -35.4707 -35.4707 -34.2708 -34.2708 -34.2641 -34.2641 -34.2560 -34.2560 -34.1488 -34.1488 -34.1462 -34.1461 -34.1433 -34.1433 1.0395 1.0396 1.3721 1.3721 1.6722 1.6723 6.1454 6.1471 6.8035 6.8042 7.5919 7.6136 8.0802 8.0968 8.1578 8.1778 8.9031 8.9075 8.9901 9.0216 9.0924 9.1010 9.3720 9.3728 10.5509 10.5788 10.5898 10.5931 10.6510 10.6732 10.7280 10.7356 10.7618 10.7736 10.9529 10.9561 10.9752 11.0017 11.2335 11.2509 11.3110 11.3153 11.4231 11.4294 11.4777 11.5040 11.5443 11.5445 11.6658 11.6674 11.7328 11.7577 12.2829 12.2850 12.6057 12.6058 12.7237 12.7264 12.7803 12.7902 12.9217 12.9243 12.9562 12.9590 13.0231 13.0469 13.0788 13.0846 13.2814 13.2853 13.3390 13.3434 13.9689 13.9714 14.0180 14.0197 14.2858 14.2973 14.6239 14.6313 14.9757 14.9805 15.3576 15.3606 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 0.9744 0.9614 0.0000 0.0000 0.0000 0.0000 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 ( 6086 PWs) bands (ev): -65.8434 -65.8434 -65.8429 -65.8429 -65.8419 -65.8419 -35.4784 -35.4784 -35.4740 -35.4740 -35.4715 -35.4715 -34.2688 -34.2688 -34.2626 -34.2626 -34.2571 -34.2571 -34.1464 -34.1464 -34.1439 -34.1439 -34.1420 -34.1420 0.4366 0.4366 0.5892 0.5892 1.0153 1.0153 6.4726 6.4726 7.2531 7.2531 7.2789 7.2789 8.7809 8.7809 9.0218 9.0218 9.1745 9.1745 9.5876 9.5876 9.6168 9.6168 9.7942 9.7942 10.2020 10.2020 10.6395 10.6395 10.7601 10.7601 10.8281 10.8281 10.9272 10.9272 11.0031 11.0031 11.2846 11.2846 11.3642 11.3642 11.4514 11.4514 11.5265 11.5265 11.7364 11.7364 11.8247 11.8247 11.9362 11.9362 11.9816 11.9816 12.3046 12.3046 12.4073 12.4073 12.5467 12.5467 12.6248 12.6248 12.7972 12.7972 13.1834 13.1834 13.2483 13.2483 13.3156 13.3156 13.3518 13.3518 13.5311 13.5311 14.0358 14.0358 14.7063 14.7063 14.7467 14.7467 14.8538 14.8538 14.9283 14.9283 15.5680 15.5680 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 0.0172 0.0172 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 0.2375 ( 6086 PWs) bands (ev): -65.8434 -65.8434 -65.8429 -65.8429 -65.8419 -65.8419 -35.4786 -35.4786 -35.4743 -35.4742 -35.4717 -35.4717 -34.2690 -34.2689 -34.2628 -34.2628 -34.2573 -34.2573 -34.1468 -34.1468 -34.1444 -34.1443 -34.1424 -34.1424 0.5708 0.5709 0.7084 0.7087 1.1093 1.1097 6.5866 6.5875 7.2342 7.2348 7.3613 7.3615 8.4670 8.4834 9.0075 9.0249 9.0522 9.0530 9.2686 9.2785 9.3727 9.3937 9.6507 9.6854 10.2752 10.2770 10.6218 10.6624 10.6942 10.6949 10.8413 10.8441 10.8692 10.8964 10.9906 10.9923 11.1967 11.2336 11.3001 11.3121 11.4070 11.4142 11.4907 11.4955 11.6048 11.6447 11.8169 11.8361 12.0678 12.0738 12.1493 12.1521 12.3605 12.3734 12.3958 12.4277 12.4975 12.5279 12.6304 12.6354 12.7493 12.7596 13.0633 13.0845 13.1397 13.1711 13.4118 13.4189 13.4846 13.4897 13.5694 13.5829 14.0560 14.0833 14.2306 14.2486 14.3821 14.3887 14.5333 14.5368 14.9465 14.9608 15.2184 15.2471 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 0.9917 0.9617 0.3024 0.0415 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4750 ( 6076 PWs) bands (ev): -65.8433 -65.8433 -65.8428 -65.8428 -65.8418 -65.8418 -35.4791 -35.4790 -35.4747 -35.4746 -35.4721 -35.4721 -34.2693 -34.2692 -34.2632 -34.2631 -34.2577 -34.2577 -34.1477 -34.1477 -34.1454 -34.1452 -34.1433 -34.1433 0.9214 0.9215 1.0078 1.0082 1.3340 1.3345 6.4929 6.4971 7.2123 7.2298 7.3358 7.3384 8.1628 8.1697 8.5219 8.5406 8.5902 8.5918 9.1214 9.1220 9.2681 9.2749 9.5552 9.5690 10.3980 10.3984 10.5958 10.6451 10.7171 10.7261 10.7564 10.7572 10.9227 10.9488 10.9708 10.9814 11.0392 11.0728 11.1821 11.2134 11.3154 11.3209 11.4241 11.4334 11.5088 11.5579 11.6112 11.6328 12.0531 12.0564 12.0740 12.0913 12.3203 12.3288 12.5634 12.5754 12.5984 12.6409 12.7178 12.7390 12.7832 12.7874 12.9758 12.9915 13.0253 13.0660 13.3762 13.3831 13.3939 13.4090 13.4616 13.4734 13.9709 14.0020 14.0189 14.0437 14.0944 14.1024 14.8331 14.8344 15.0144 15.0187 15.4710 15.4900 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 0.9898 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7126 ( 6083 PWs) bands (ev): -65.8433 -65.8433 -65.8427 -65.8427 -65.8418 -65.8418 -35.4794 -35.4794 -35.4750 -35.4750 -35.4725 -35.4725 -34.2695 -34.2695 -34.2634 -34.2634 -34.2580 -34.2580 -34.1484 -34.1484 -34.1460 -34.1460 -34.1439 -34.1439 1.2910 1.2914 1.2942 1.2944 1.5106 1.5110 5.9382 5.9395 6.8889 6.8906 7.3093 7.3248 8.0339 8.0523 8.5876 8.5901 8.6522 8.6608 9.0008 9.0029 9.1590 9.1635 9.5020 9.5065 10.5366 10.5378 10.6947 10.7134 10.7348 10.7390 10.7547 10.7547 10.8689 10.8711 10.9009 10.9149 10.9467 10.9677 11.1638 11.1877 11.2830 11.2835 11.3321 11.3709 11.4408 11.5061 11.5111 11.5209 11.6816 11.6930 11.6974 11.7382 12.2918 12.2948 12.6441 12.6484 12.8054 12.8236 12.8476 12.8519 12.8893 12.8928 12.9727 12.9942 13.0360 13.0477 13.1857 13.1862 13.1941 13.2070 13.2799 13.2808 14.0631 14.0688 14.2533 14.2697 14.4475 14.4596 14.5033 14.5035 15.1695 15.1746 15.7075 15.7154 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 0.9973 0.0146 0.0140 0.0079 0.0031 0.0000 0.0000 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 13.1283 ev ! total energy = -993.70673256 Ry Harris-Foulkes estimate = -993.70673250 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -407.26950579 Ry hartree contribution = 276.02428090 Ry xc contribution = -234.55761716 Ry ewald contribution = -627.90341371 Ry smearing contrib. (-TS) = -0.00047680 Ry convergence has been achieved in 15 iterations Writing output data file MnNiAs.save init_run : 11.43s CPU 19.04s WALL ( 1 calls) electrons : 313.31s CPU 319.00s WALL ( 1 calls) Called by init_run: wfcinit : 6.14s CPU 7.11s WALL ( 1 calls) potinit : 0.61s CPU 1.95s WALL ( 1 calls) Called by electrons: c_bands : 241.09s CPU 244.56s WALL ( 15 calls) sum_band : 52.36s CPU 53.02s WALL ( 15 calls) v_of_rho : 0.71s CPU 1.52s WALL ( 16 calls) v_h : 0.05s CPU 0.05s WALL ( 16 calls) v_xc : 0.65s CPU 1.10s WALL ( 16 calls) newd : 19.51s CPU 19.60s WALL ( 16 calls) mix_rho : 0.57s CPU 1.39s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.44s WALL ( 620 calls) cegterg : 234.06s CPU 237.42s WALL ( 300 calls) Called by sum_band: sum_band:bec : 4.19s CPU 4.28s WALL ( 300 calls) addusdens : 8.60s CPU 8.61s WALL ( 15 calls) Called by *egterg: h_psi : 113.22s CPU 115.03s WALL ( 1060 calls) s_psi : 16.12s CPU 16.16s WALL ( 1060 calls) g_psi : 0.17s CPU 0.17s WALL ( 740 calls) cdiaghg : 68.52s CPU 68.51s WALL ( 1040 calls) cegterg:over : 17.62s CPU 17.59s WALL ( 740 calls) cegterg:upda : 4.37s CPU 4.51s WALL ( 740 calls) cegterg:last : 2.63s CPU 2.67s WALL ( 300 calls) Called by h_psi: h_psi:vloc : 83.13s CPU 83.81s WALL ( 1060 calls) h_psi:vnl : 29.77s CPU 30.81s WALL ( 1060 calls) add_vuspsi : 12.39s CPU 12.88s WALL ( 1060 calls) General routines calbec : 24.46s CPU 24.96s WALL ( 1360 calls) fft : 1.95s CPU 3.08s WALL ( 480 calls) ffts : 0.08s CPU 0.12s WALL ( 124 calls) fftw : 85.63s CPU 87.31s WALL ( 382052 calls) interpolate : 0.47s CPU 0.54s WALL ( 124 calls) Parallel routines fft_scatter : 53.98s CPU 54.53s WALL ( 382656 calls) PWSCF : 5m34.68s CPU 6m17.03s WALL This run was terminated on: 19:18: 8 14Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=