Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8: 2:45 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 35 9 2505 1163 168 Max 59 36 10 2511 1192 175 Sum 4231 2539 703 180503 84787 12387 bravais-lattice index = 14 lattice parameter (alat) = 12.9628 a.u. unit-cell volume = 1540.2316 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.962845 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 S 6.00 32.06500 S( 1.00) Ni 10.00 58.69340 Ni( 1.00) Rh 17.00 102.90550 Rh( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( -0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] 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 [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 180503 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 84787 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 314, 164) NL pseudopotentials 1.14 Mb ( 157, 476) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2506) G-vector shells 0.01 Mb ( 779) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.14 Mb ( 314, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.38 Mb ( 476, 2, 164) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 135.99727, renormalised to 136.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 73.9 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 22.6 secs total energy = -1273.96816607 Ry Harris-Foulkes estimate = -1275.18125396 Ry estimated scf accuracy < 1.54212700 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 7.4 total cpu time spent up to now is 45.5 secs total energy = -1269.64756868 Ry Harris-Foulkes estimate = -1280.78996089 Ry estimated scf accuracy < 100.09709809 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 4.0 total cpu time spent up to now is 63.8 secs total energy = -1274.05677032 Ry Harris-Foulkes estimate = -1276.18342423 Ry estimated scf accuracy < 10.91163519 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 2.2 total cpu time spent up to now is 76.9 secs total energy = -1274.97033981 Ry Harris-Foulkes estimate = -1274.99477619 Ry estimated scf accuracy < 0.20191981 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 2.2 total cpu time spent up to now is 87.4 secs total energy = -1274.97477443 Ry Harris-Foulkes estimate = -1274.98178793 Ry estimated scf accuracy < 0.05931898 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-05, avg # of iterations = 1.6 total cpu time spent up to now is 97.2 secs total energy = -1274.97764670 Ry Harris-Foulkes estimate = -1274.97865824 Ry estimated scf accuracy < 0.00237234 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 6.1 total cpu time spent up to now is 117.7 secs total energy = -1274.97794784 Ry Harris-Foulkes estimate = -1274.97984219 Ry estimated scf accuracy < 0.00993516 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 2.0 total cpu time spent up to now is 129.8 secs total energy = -1274.97887025 Ry Harris-Foulkes estimate = -1274.97889478 Ry estimated scf accuracy < 0.00009837 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-08, avg # of iterations = 2.2 total cpu time spent up to now is 144.4 secs total energy = -1274.97888349 Ry Harris-Foulkes estimate = -1274.97888470 Ry estimated scf accuracy < 0.00000233 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 3.0 total cpu time spent up to now is 160.1 secs total energy = -1274.97888422 Ry Harris-Foulkes estimate = -1274.97888527 Ry estimated scf accuracy < 0.00000239 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 2.0 total cpu time spent up to now is 171.6 secs total energy = -1274.97888469 Ry Harris-Foulkes estimate = -1274.97888471 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-11, avg # of iterations = 2.0 total cpu time spent up to now is 183.2 secs total energy = -1274.97888470 Ry Harris-Foulkes estimate = -1274.97888470 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-11, avg # of iterations = 1.0 total cpu time spent up to now is 192.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10777 PWs) bands (ev): -67.4999 -67.4999 -67.4971 -67.4971 -67.4971 -67.4971 -67.4970 -67.4970 -38.1133 -38.1133 -38.1132 -38.1132 -38.1132 -38.1132 -38.0998 -38.0998 -34.2482 -34.2482 -34.2481 -34.2481 -34.2324 -34.2324 -34.2323 -34.2323 -34.2116 -34.2116 -34.1973 -34.1973 -34.1709 -34.1709 -34.1709 -34.1709 -3.8031 -3.8031 -2.0738 -2.0738 -2.0713 -2.0713 -2.0713 -2.0713 -2.0666 -2.0666 -1.8205 -1.8205 -1.8205 -1.8205 -1.8194 -1.8194 3.6333 3.6333 4.4455 4.4455 4.4455 4.4455 4.4554 4.4554 5.1228 5.1228 5.6954 5.6954 5.6954 5.6954 5.8274 5.8274 5.8274 5.8274 6.2487 6.2487 6.2487 6.2487 6.2717 6.2717 6.4723 6.4723 6.4723 6.4723 6.5044 6.5044 7.6379 7.6379 7.6379 7.6379 7.7062 7.7062 8.0481 8.0481 8.0481 8.0481 8.7377 8.7377 8.7816 8.7816 8.8311 8.8311 8.8311 8.8311 8.9479 8.9479 8.9479 8.9479 9.0527 9.0527 9.2131 9.2131 9.2173 9.2173 9.2173 9.2173 9.5852 9.5852 9.5852 9.5852 9.6077 9.6077 9.6077 9.6077 9.6688 9.6688 9.9468 9.9468 9.9992 9.9992 9.9992 9.9992 10.0699 10.0699 10.0699 10.0699 10.1443 10.1443 10.1443 10.1443 10.1931 10.1931 11.5705 11.5705 11.5813 11.5813 11.5813 11.5813 13.7187 13.7187 13.7187 13.7187 13.7513 13.7513 14.0410 14.0410 14.0410 14.0410 14.2374 14.2374 14.2374 14.2374 14.2642 14.2642 15.4458 15.4458 15.7116 15.7116 15.7116 15.7116 15.7118 15.7118 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 10621 PWs) bands (ev): -67.4995 -67.4995 -67.4972 -67.4972 -67.4970 -67.4970 -67.4970 -67.4970 -38.1132 -38.1132 -38.1132 -38.1132 -38.1118 -38.1118 -38.1012 -38.1012 -34.2478 -34.2478 -34.2456 -34.2456 -34.2344 -34.2344 -34.2323 -34.2323 -34.2087 -34.2087 -34.1956 -34.1956 -34.1759 -34.1759 -34.1712 -34.1712 -3.6178 -3.6178 -2.3249 -2.3249 -2.0957 -2.0957 -2.0742 -2.0742 -2.0671 -2.0671 -1.8840 -1.8840 -1.8321 -1.8321 -1.8242 -1.8242 3.9776 3.9776 4.6856 4.6856 4.6913 4.6913 4.8639 4.8639 5.2215 5.2215 5.6431 5.6431 5.6455 5.6455 5.6865 5.6865 5.6921 5.6921 6.1949 6.1949 6.1949 6.1949 6.2140 6.2140 6.3047 6.3047 6.6744 6.6744 6.6925 6.6925 7.1879 7.1879 7.3642 7.3642 7.4350 7.4350 7.7647 7.7647 7.7914 7.7914 8.1784 8.1784 8.7826 8.7826 8.7972 8.7972 8.8804 8.8804 8.8834 8.8834 8.9127 8.9127 8.9976 8.9976 9.2819 9.2819 9.2824 9.2824 9.3607 9.3607 9.6017 9.6017 9.6146 9.6146 9.6498 9.6498 9.7734 9.7734 9.8485 9.8485 9.9105 9.9105 10.0273 10.0273 10.1637 10.1637 10.1743 10.1743 10.1856 10.1856 10.3596 10.3596 10.4225 10.4225 10.4242 10.4242 11.3660 11.3660 11.5248 11.5248 11.5287 11.5287 13.2890 13.2890 13.2987 13.2987 13.3722 13.3722 13.4907 13.4907 13.6946 13.6946 13.6961 13.6961 13.9066 13.9066 13.9560 13.9560 16.0957 16.0957 16.3074 16.3074 16.3132 16.3132 16.4120 16.4120 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 10572 PWs) bands (ev): -67.4991 -67.4991 -67.4976 -67.4976 -67.4969 -67.4969 -67.4969 -67.4969 -38.1132 -38.1132 -38.1131 -38.1131 -38.1098 -38.1098 -38.1031 -38.1031 -34.2476 -34.2476 -34.2403 -34.2403 -34.2394 -34.2394 -34.2323 -34.2323 -34.2059 -34.2059 -34.1885 -34.1885 -34.1861 -34.1861 -34.1715 -34.1715 -3.2784 -3.2784 -2.7744 -2.7744 -2.1211 -2.1211 -2.0769 -2.0769 -2.0627 -2.0627 -1.8951 -1.8951 -1.8437 -1.8437 -1.8281 -1.8281 4.4955 4.4955 5.0266 5.0266 5.0297 5.0297 5.0924 5.0924 5.3846 5.3846 5.5777 5.5777 5.5933 5.5933 5.6006 5.6006 5.6136 5.6136 6.1425 6.1425 6.2280 6.2280 6.2379 6.2379 6.3817 6.3817 6.4381 6.4381 6.5040 6.5040 6.6596 6.6596 7.2632 7.2632 7.3721 7.3721 7.4399 7.4399 7.5617 7.5617 7.5911 7.5911 8.7593 8.7593 8.7740 8.7740 8.8003 8.8003 8.8244 8.8244 8.8647 8.8647 9.2060 9.2060 9.3430 9.3430 9.3646 9.3646 9.4044 9.4044 9.6144 9.6144 9.6668 9.6668 9.6903 9.6903 9.7571 9.7571 9.8587 9.8587 9.8917 9.8917 10.0373 10.0373 10.2904 10.2904 10.3644 10.3644 10.4392 10.4392 10.6054 10.6054 11.0078 11.0078 11.0705 11.0705 11.1106 11.1106 11.1218 11.1218 11.2023 11.2023 12.9010 12.9010 13.0120 13.0120 13.0879 13.0879 13.0928 13.0928 13.0942 13.0942 13.1194 13.1194 13.7839 13.7839 13.8275 13.8275 16.5730 16.5730 17.1667 17.1667 17.2501 17.2501 17.2685 17.2685 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9953 0.9953 0.9894 0.9894 0.2014 0.2014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1021 ( 10621 PWs) bands (ev): -67.4995 -67.4995 -67.4973 -67.4973 -67.4970 -67.4970 -67.4969 -67.4969 -38.1132 -38.1132 -38.1132 -38.1132 -38.1118 -38.1118 -38.1012 -38.1012 -34.2478 -34.2478 -34.2457 -34.2457 -34.2345 -34.2345 -34.2323 -34.2323 -34.2087 -34.2087 -34.1956 -34.1956 -34.1759 -34.1759 -34.1712 -34.1712 -3.6178 -3.6178 -2.3249 -2.3249 -2.0957 -2.0957 -2.0742 -2.0742 -2.0671 -2.0671 -1.8840 -1.8840 -1.8321 -1.8321 -1.8242 -1.8242 3.9776 3.9776 4.6856 4.6856 4.6913 4.6913 4.8639 4.8639 5.2215 5.2215 5.6431 5.6431 5.6455 5.6455 5.6865 5.6865 5.6921 5.6921 6.1949 6.1949 6.1949 6.1949 6.2140 6.2140 6.3047 6.3047 6.6744 6.6744 6.6925 6.6925 7.1879 7.1879 7.3642 7.3642 7.4350 7.4350 7.7647 7.7647 7.7914 7.7914 8.1784 8.1784 8.7826 8.7826 8.7972 8.7972 8.8804 8.8804 8.8834 8.8834 8.9127 8.9127 8.9976 8.9976 9.2819 9.2819 9.2824 9.2824 9.3607 9.3607 9.6017 9.6017 9.6146 9.6146 9.6498 9.6498 9.7734 9.7734 9.8485 9.8485 9.9105 9.9105 10.0273 10.0273 10.1637 10.1637 10.1743 10.1743 10.1856 10.1856 10.3596 10.3596 10.4225 10.4225 10.4242 10.4242 11.3660 11.3660 11.5248 11.5248 11.5287 11.5287 13.2890 13.2890 13.2987 13.2987 13.3722 13.3722 13.4907 13.4907 13.6946 13.6946 13.6961 13.6961 13.9066 13.9066 13.9560 13.9560 16.0957 16.0957 16.3074 16.3074 16.3132 16.3132 16.4120 16.4120 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2041 ( 10562 PWs) bands (ev): -67.4993 -67.4993 -67.4974 -67.4974 -67.4969 -67.4969 -67.4969 -67.4969 -38.1132 -38.1132 -38.1131 -38.1131 -38.1112 -38.1112 -38.1017 -38.1017 -34.2464 -34.2464 -34.2463 -34.2463 -34.2337 -34.2337 -34.2337 -34.2337 -34.2071 -34.2071 -34.1958 -34.1958 -34.1748 -34.1748 -34.1737 -34.1737 -3.5554 -3.5554 -2.3133 -2.3133 -2.1293 -2.1293 -2.0741 -2.0741 -2.0720 -2.0720 -1.9578 -1.9578 -1.8414 -1.8414 -1.8380 -1.8380 4.0872 4.0872 4.7354 4.7354 4.8666 4.8666 4.8738 4.8738 5.2878 5.2878 5.4775 5.4775 5.5516 5.5516 5.8033 5.8033 5.9493 5.9493 6.0843 6.0843 6.0849 6.0849 6.2444 6.2444 6.5091 6.5091 6.5225 6.5225 6.8851 6.8851 7.1345 7.1345 7.2678 7.2678 7.3477 7.3477 7.3951 7.3951 7.8426 7.8426 8.2605 8.2605 8.2816 8.2816 8.5645 8.5645 8.8978 8.8978 9.0270 9.0270 9.0486 9.0486 9.2359 9.2359 9.2438 9.2438 9.2675 9.2675 9.2759 9.2759 9.4821 9.4821 9.6568 9.6568 9.7609 9.7609 9.7946 9.7946 9.8478 9.8478 9.9819 9.9819 10.0369 10.0369 10.0381 10.0381 10.1286 10.1286 10.2647 10.2647 10.3752 10.3752 10.4534 10.4534 10.8392 10.8392 11.0364 11.0364 11.5786 11.5786 11.6166 11.6166 13.0024 13.0024 13.0169 13.0169 13.0413 13.0413 13.2235 13.2235 13.6508 13.6508 13.8414 13.8414 13.9767 13.9767 13.9945 13.9945 16.3363 16.3363 16.5523 16.5523 16.7747 16.7747 16.7820 16.7820 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 10607 PWs) bands (ev): -67.4989 -67.4989 -67.4978 -67.4978 -67.4970 -67.4970 -67.4970 -67.4970 -38.1132 -38.1132 -38.1132 -38.1132 -38.1088 -38.1088 -38.1041 -38.1041 -34.2463 -34.2463 -34.2420 -34.2420 -34.2379 -34.2379 -34.2333 -34.2333 -34.2035 -34.2035 -34.1921 -34.1921 -34.1827 -34.1827 -34.1738 -34.1738 -3.2021 -3.2021 -2.6741 -2.6741 -2.3209 -2.3209 -2.1265 -2.1265 -2.0813 -2.0813 -1.8745 -1.8745 -1.8371 -1.8371 -1.8251 -1.8251 4.6040 4.6040 4.9450 4.9450 5.2003 5.2003 5.2133 5.2133 5.3667 5.3667 5.4537 5.4537 5.7096 5.7096 5.7428 5.7428 5.7876 5.7876 6.0157 6.0157 6.1127 6.1127 6.2291 6.2291 6.3903 6.3903 6.5280 6.5280 6.5768 6.5768 6.9962 6.9962 7.0553 7.0553 7.1681 7.1681 7.3257 7.3257 7.3353 7.3353 7.9616 7.9616 8.2051 8.2051 8.2485 8.2485 8.7749 8.7749 8.9818 8.9818 9.1439 9.1439 9.2451 9.2451 9.2720 9.2720 9.4279 9.4279 9.4492 9.4492 9.4909 9.4909 9.6135 9.6135 9.7501 9.7501 9.8038 9.8038 9.8795 9.8795 9.9350 9.9350 9.9887 9.9887 10.1320 10.1320 10.4772 10.4772 10.5601 10.5601 10.6649 10.6649 10.7852 10.7852 10.8184 10.8184 11.1203 11.1203 11.4104 11.4104 11.5134 11.5134 12.5432 12.5432 12.6487 12.6487 12.7029 12.7029 13.1527 13.1527 13.2785 13.2785 13.3075 13.3075 13.3638 13.3638 13.8459 13.8459 17.2179 17.2179 17.4954 17.4954 17.7106 17.7106 17.8903 17.8903 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9905 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 10589 PWs) bands (ev): -67.4990 -67.4990 -67.4977 -67.4977 -67.4970 -67.4970 -67.4969 -67.4969 -38.1132 -38.1132 -38.1131 -38.1131 -38.1098 -38.1098 -38.1031 -38.1031 -34.2469 -34.2469 -34.2429 -34.2429 -34.2371 -34.2371 -34.2328 -34.2328 -34.2052 -34.2052 -34.1926 -34.1926 -34.1815 -34.1815 -34.1727 -34.1727 -3.3422 -3.3422 -2.5305 -2.5305 -2.3174 -2.3174 -2.1238 -2.1238 -2.0790 -2.0790 -1.8471 -1.8471 -1.8272 -1.8272 -1.8176 -1.8176 4.4255 4.4255 4.9591 4.9591 4.9764 4.9764 5.2406 5.2406 5.4751 5.4751 5.4838 5.4838 5.5310 5.5310 5.6503 5.6503 5.6632 5.6632 6.0794 6.0794 6.1228 6.1228 6.1561 6.1561 6.2284 6.2284 6.7155 6.7155 6.8744 6.8744 6.9572 6.9572 7.0622 7.0622 7.1493 7.1493 7.3676 7.3676 7.7381 7.7381 7.9545 7.9545 8.2106 8.2106 8.4031 8.4031 8.8264 8.8264 8.8731 8.8731 9.1274 9.1274 9.2201 9.2201 9.2603 9.2603 9.4204 9.4204 9.4829 9.4829 9.5537 9.5537 9.6697 9.6697 9.7168 9.7168 9.7704 9.7704 9.8266 9.8266 9.9462 9.9462 10.0275 10.0275 10.0686 10.0686 10.2367 10.2367 10.6442 10.6442 10.6793 10.6793 10.7648 10.7648 10.8255 10.8255 11.1050 11.1050 11.1550 11.1550 11.6162 11.6162 12.9602 12.9602 12.9812 12.9812 13.0128 13.0128 13.0249 13.0249 13.2443 13.2443 13.2984 13.2984 13.5081 13.5081 13.6715 13.6715 16.9318 16.9318 17.0962 17.0962 17.2760 17.2760 17.4353 17.4353 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.8908 0.8908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2041 ( 10572 PWs) bands (ev): -67.4990 -67.4990 -67.4976 -67.4976 -67.4969 -67.4969 -67.4969 -67.4969 -38.1132 -38.1132 -38.1131 -38.1131 -38.1098 -38.1098 -38.1031 -38.1031 -34.2476 -34.2476 -34.2403 -34.2403 -34.2395 -34.2395 -34.2323 -34.2323 -34.2058 -34.2058 -34.1885 -34.1885 -34.1861 -34.1861 -34.1715 -34.1715 -3.2784 -3.2784 -2.7744 -2.7744 -2.1211 -2.1211 -2.0769 -2.0769 -2.0627 -2.0627 -1.8951 -1.8951 -1.8437 -1.8437 -1.8281 -1.8281 4.4955 4.4955 5.0266 5.0266 5.0297 5.0297 5.0924 5.0924 5.3846 5.3846 5.5777 5.5777 5.5933 5.5933 5.6006 5.6006 5.6136 5.6136 6.1425 6.1425 6.2280 6.2280 6.2379 6.2379 6.3817 6.3817 6.4381 6.4381 6.5040 6.5040 6.6596 6.6596 7.2632 7.2632 7.3721 7.3721 7.4399 7.4399 7.5617 7.5617 7.5911 7.5911 8.7593 8.7593 8.7740 8.7740 8.8003 8.8003 8.8244 8.8244 8.8647 8.8647 9.2060 9.2060 9.3430 9.3430 9.3646 9.3646 9.4044 9.4044 9.6144 9.6144 9.6668 9.6668 9.6903 9.6903 9.7571 9.7571 9.8587 9.8587 9.8917 9.8917 10.0373 10.0373 10.2904 10.2904 10.3644 10.3644 10.4392 10.4392 10.6054 10.6054 11.0078 11.0078 11.0705 11.0705 11.1106 11.1106 11.1218 11.1218 11.2023 11.2023 12.9010 12.9010 13.0120 13.0120 13.0879 13.0879 13.0928 13.0928 13.0942 13.0942 13.1194 13.1194 13.7839 13.7839 13.8275 13.8275 16.5730 16.5730 17.1667 17.1667 17.2506 17.2506 17.2697 17.2697 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9953 0.9953 0.9894 0.9894 0.2014 0.2014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5103 ( 10607 PWs) bands (ev): -67.4989 -67.4989 -67.4979 -67.4979 -67.4970 -67.4970 -67.4969 -67.4969 -38.1132 -38.1132 -38.1131 -38.1131 -38.1088 -38.1088 -38.1041 -38.1041 -34.2463 -34.2463 -34.2420 -34.2420 -34.2379 -34.2379 -34.2333 -34.2333 -34.2035 -34.2035 -34.1921 -34.1921 -34.1828 -34.1828 -34.1738 -34.1738 -3.2021 -3.2021 -2.6741 -2.6741 -2.3209 -2.3209 -2.1265 -2.1265 -2.0813 -2.0813 -1.8745 -1.8745 -1.8371 -1.8371 -1.8251 -1.8251 4.6040 4.6040 4.9450 4.9450 5.2003 5.2003 5.2133 5.2133 5.3667 5.3667 5.4537 5.4537 5.7096 5.7096 5.7428 5.7428 5.7876 5.7876 6.0157 6.0157 6.1127 6.1127 6.2291 6.2291 6.3903 6.3903 6.5280 6.5280 6.5768 6.5768 6.9962 6.9962 7.0553 7.0553 7.1681 7.1681 7.3257 7.3257 7.3353 7.3353 7.9616 7.9616 8.2051 8.2051 8.2485 8.2485 8.7749 8.7749 8.9818 8.9818 9.1439 9.1439 9.2451 9.2451 9.2720 9.2720 9.4279 9.4279 9.4492 9.4492 9.4909 9.4909 9.6135 9.6135 9.7501 9.7501 9.8038 9.8038 9.8795 9.8795 9.9350 9.9350 9.9887 9.9887 10.1320 10.1320 10.4772 10.4772 10.5601 10.5601 10.6649 10.6649 10.7852 10.7852 10.8184 10.8184 11.1203 11.1203 11.4104 11.4104 11.5134 11.5134 12.5432 12.5432 12.6487 12.6487 12.7029 12.7029 13.1527 13.1527 13.2785 13.2785 13.3075 13.3075 13.3638 13.3638 13.8459 13.8459 17.2179 17.2179 17.4954 17.4954 17.7106 17.7106 17.8903 17.8903 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9905 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 10574 PWs) bands (ev): -67.4984 -67.4984 -67.4983 -67.4983 -67.4969 -67.4969 -67.4969 -67.4969 -38.1132 -38.1132 -38.1131 -38.1131 -38.1065 -38.1065 -38.1065 -38.1065 -34.2440 -34.2440 -34.2440 -34.2440 -34.2357 -34.2357 -34.2357 -34.2357 -34.1978 -34.1978 -34.1978 -34.1978 -34.1784 -34.1784 -34.1784 -34.1784 -2.9359 -2.9359 -2.9359 -2.9359 -2.1370 -2.1370 -2.1370 -2.1370 -2.0929 -2.0929 -2.0929 -2.0929 -1.8363 -1.8363 -1.8363 -1.8363 4.7735 4.7735 4.7735 4.7735 5.3052 5.3052 5.3052 5.3052 5.3446 5.3446 5.3446 5.3446 6.0301 6.0301 6.0301 6.0301 6.1970 6.1970 6.1970 6.1970 6.3168 6.3168 6.3168 6.3168 6.3618 6.3618 6.3618 6.3618 6.4621 6.4621 6.4621 6.4621 6.8342 6.8342 6.8342 6.8342 7.2798 7.2798 7.2798 7.2798 7.8274 7.8274 7.8274 7.8274 8.7181 8.7181 8.7181 8.7181 9.1823 9.1823 9.1823 9.1823 9.2680 9.2680 9.2680 9.2680 9.3686 9.3686 9.3686 9.3686 9.3935 9.3935 9.3935 9.3935 9.8072 9.8072 9.8072 9.8072 9.9749 9.9749 9.9749 9.9749 10.1365 10.1365 10.1365 10.1365 10.1933 10.1933 10.1933 10.1933 10.9487 10.9487 10.9487 10.9487 11.1841 11.1841 11.1841 11.1841 11.3636 11.3636 11.3636 11.3636 12.3112 12.3112 12.3112 12.3112 12.3956 12.3956 12.3956 12.3956 13.6025 13.6025 13.6025 13.6025 13.7897 13.7897 13.7897 13.7897 17.6999 17.6999 17.6999 17.6999 18.2227 18.2227 18.2234 18.2235 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4907 0.4907 0.4906 0.4906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 10607 PWs) bands (ev): -67.4989 -67.4989 -67.4979 -67.4979 -67.4970 -67.4970 -67.4969 -67.4969 -38.1132 -38.1132 -38.1131 -38.1131 -38.1088 -38.1088 -38.1041 -38.1041 -34.2463 -34.2463 -34.2420 -34.2420 -34.2379 -34.2379 -34.2333 -34.2333 -34.2035 -34.2035 -34.1921 -34.1921 -34.1828 -34.1828 -34.1738 -34.1738 -3.2021 -3.2021 -2.6741 -2.6741 -2.3209 -2.3209 -2.1265 -2.1265 -2.0813 -2.0813 -1.8745 -1.8745 -1.8371 -1.8371 -1.8251 -1.8251 4.6040 4.6040 4.9450 4.9450 5.2003 5.2003 5.2133 5.2133 5.3667 5.3667 5.4537 5.4537 5.7096 5.7096 5.7428 5.7428 5.7876 5.7876 6.0157 6.0157 6.1127 6.1127 6.2291 6.2291 6.3903 6.3903 6.5280 6.5280 6.5768 6.5768 6.9962 6.9962 7.0553 7.0553 7.1681 7.1681 7.3257 7.3257 7.3353 7.3353 7.9616 7.9616 8.2051 8.2051 8.2485 8.2485 8.7749 8.7749 8.9818 8.9818 9.1439 9.1439 9.2451 9.2451 9.2720 9.2720 9.4279 9.4279 9.4492 9.4492 9.4909 9.4909 9.6135 9.6135 9.7501 9.7501 9.8038 9.8038 9.8795 9.8795 9.9350 9.9350 9.9887 9.9887 10.1320 10.1320 10.4772 10.4772 10.5601 10.5601 10.6649 10.6649 10.7852 10.7852 10.8184 10.8184 11.1203 11.1203 11.4104 11.4104 11.5134 11.5134 12.5431 12.5431 12.6488 12.6488 12.7029 12.7029 13.1527 13.1527 13.2785 13.2785 13.3075 13.3075 13.3638 13.3638 13.8459 13.8459 17.2179 17.2179 17.4955 17.4955 17.7106 17.7106 17.8905 17.8905 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9905 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 10589 PWs) bands (ev): -67.4990 -67.4990 -67.4977 -67.4977 -67.4970 -67.4970 -67.4969 -67.4969 -38.1132 -38.1132 -38.1131 -38.1131 -38.1098 -38.1098 -38.1031 -38.1031 -34.2469 -34.2469 -34.2429 -34.2429 -34.2371 -34.2371 -34.2328 -34.2328 -34.2052 -34.2052 -34.1926 -34.1926 -34.1815 -34.1815 -34.1727 -34.1727 -3.3422 -3.3422 -2.5305 -2.5305 -2.3174 -2.3174 -2.1238 -2.1238 -2.0790 -2.0790 -1.8471 -1.8471 -1.8272 -1.8272 -1.8176 -1.8176 4.4255 4.4255 4.9591 4.9591 4.9764 4.9764 5.2406 5.2406 5.4751 5.4751 5.4838 5.4838 5.5310 5.5310 5.6503 5.6503 5.6632 5.6632 6.0794 6.0794 6.1228 6.1228 6.1561 6.1561 6.2284 6.2284 6.7155 6.7155 6.8744 6.8744 6.9572 6.9572 7.0622 7.0622 7.1493 7.1493 7.3676 7.3676 7.7381 7.7381 7.9545 7.9545 8.2106 8.2106 8.4031 8.4031 8.8264 8.8264 8.8731 8.8731 9.1274 9.1274 9.2201 9.2201 9.2603 9.2603 9.4204 9.4204 9.4829 9.4829 9.5537 9.5537 9.6697 9.6697 9.7168 9.7168 9.7704 9.7704 9.8266 9.8266 9.9462 9.9462 10.0275 10.0275 10.0686 10.0686 10.2367 10.2367 10.6442 10.6442 10.6793 10.6793 10.7648 10.7648 10.8255 10.8255 11.1050 11.1050 11.1550 11.1550 11.6162 11.6162 12.9602 12.9602 12.9812 12.9812 13.0128 13.0128 13.0249 13.0249 13.2443 13.2443 13.2984 13.2984 13.5081 13.5081 13.6715 13.6715 16.9318 16.9318 17.0962 17.0962 17.2760 17.2760 17.4352 17.4352 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.8908 0.8908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 10640 PWs) bands (ev): -67.4984 -67.4984 -67.4984 -67.4984 -67.4970 -67.4970 -67.4970 -67.4970 -38.1132 -38.1132 -38.1132 -38.1132 -38.1065 -38.1065 -38.1065 -38.1065 -34.2455 -34.2455 -34.2401 -34.2401 -34.2400 -34.2400 -34.2338 -34.2338 -34.2015 -34.2015 -34.1915 -34.1915 -34.1843 -34.1843 -34.1750 -34.1750 -2.8940 -2.8940 -2.8861 -2.8861 -2.3675 -2.3675 -2.3602 -2.3602 -1.9231 -1.9231 -1.9127 -1.9127 -1.8318 -1.8318 -1.8199 -1.8199 4.9936 4.9936 4.9959 4.9959 5.0755 5.0755 5.0879 5.0879 5.5448 5.5448 5.5602 5.5602 5.7434 5.7434 5.7784 5.7784 5.8676 5.8676 5.9066 5.9066 6.2444 6.2444 6.2492 6.2492 6.3254 6.3254 6.3493 6.3493 6.6578 6.6578 6.7326 6.7326 7.0854 7.0854 7.1283 7.1283 7.2723 7.2723 7.3102 7.3102 8.0533 8.0533 8.0636 8.0636 8.2368 8.2368 8.2496 8.2496 9.1853 9.1853 9.1968 9.1968 9.2116 9.2116 9.2335 9.2335 9.4294 9.4294 9.4543 9.4543 9.5702 9.5702 9.5797 9.5797 9.6938 9.6938 9.7336 9.7336 9.9711 9.9711 10.0459 10.0459 10.1751 10.1751 10.2140 10.2140 10.2388 10.2388 10.2753 10.2753 10.8348 10.8348 10.8821 10.8821 11.1600 11.1600 11.1762 11.1762 11.3707 11.3707 11.4018 11.4018 12.4384 12.4384 12.4805 12.4805 12.7812 12.7812 12.8198 12.8198 13.2155 13.2155 13.2224 13.2224 13.4430 13.4430 13.4511 13.4511 18.0166 18.0166 18.0406 18.0406 18.4078 18.4078 18.4484 18.4484 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8492 0.8492 0.6323 0.6323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.1836 ev ! total energy = -1274.97888470 Ry Harris-Foulkes estimate = -1274.97888470 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -569.14065255 Ry hartree contribution = 366.11274949 Ry xc contribution = -243.41966131 Ry ewald contribution = -828.53073585 Ry smearing contrib. (-TS) = -0.00058449 Ry convergence has been achieved in 13 iterations Writing output data file NixRhS2x2.save init_run : 4.59s CPU 4.73s WALL ( 1 calls) electrons : 183.39s CPU 184.81s WALL ( 1 calls) Called by init_run: wfcinit : 3.88s CPU 3.93s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 157.32s CPU 158.43s WALL ( 13 calls) sum_band : 22.98s CPU 23.19s WALL ( 13 calls) v_of_rho : 0.17s CPU 0.18s WALL ( 14 calls) v_h : 0.00s CPU 0.02s WALL ( 14 calls) v_xc : 0.17s CPU 0.16s WALL ( 14 calls) newd : 2.74s CPU 2.80s WALL ( 14 calls) mix_rho : 0.12s CPU 0.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.21s WALL ( 351 calls) cegterg : 153.50s CPU 154.53s WALL ( 169 calls) Called by sum_band: sum_band:bec : 2.96s CPU 2.96s WALL ( 169 calls) addusdens : 1.31s CPU 1.32s WALL ( 13 calls) Called by *egterg: h_psi : 90.90s CPU 91.87s WALL ( 696 calls) s_psi : 10.87s CPU 10.90s WALL ( 696 calls) g_psi : 0.10s CPU 0.08s WALL ( 514 calls) cdiaghg : 41.30s CPU 41.35s WALL ( 683 calls) cegterg:over : 5.76s CPU 5.80s WALL ( 514 calls) cegterg:upda : 3.43s CPU 3.43s WALL ( 514 calls) cegterg:last : 1.38s CPU 1.40s WALL ( 169 calls) cdiaghg:chol : 1.70s CPU 1.66s WALL ( 683 calls) cdiaghg:inve : 1.29s CPU 1.34s WALL ( 683 calls) cdiaghg:para : 3.02s CPU 2.93s WALL ( 1366 calls) Called by h_psi: h_psi:vloc : 73.76s CPU 74.78s WALL ( 696 calls) h_psi:vnl : 17.03s CPU 16.95s WALL ( 696 calls) add_vuspsi : 8.99s CPU 8.97s WALL ( 696 calls) General routines calbec : 11.10s CPU 11.04s WALL ( 865 calls) fft : 0.46s CPU 0.49s WALL ( 418 calls) ffts : 0.06s CPU 0.06s WALL ( 108 calls) fftw : 84.82s CPU 86.04s WALL ( 346152 calls) interpolate : 0.18s CPU 0.18s WALL ( 108 calls) Parallel routines fft_scatter : 60.00s CPU 61.13s WALL ( 346678 calls) PWSCF : 3m17.05s CPU 3m20.69s WALL This run was terminated on: 8: 6: 5 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=