Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:10:33 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 51 42 12 2145 1600 260 Max 52 43 13 2147 1629 265 Sum 3691 3053 909 154521 116249 18859 bravais-lattice index = 14 lattice parameter (alat) = 12.7634 a.u. unit-cell volume = 1568.5508 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 12.763389 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.259408 celldm(5)= -0.259408 celldm(6)= -0.481185 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.481185 0.876619 0.000000 ) a(3) = ( -0.259408 -0.438310 0.860577 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.548910 0.581006 ) b(2) = ( 0.000000 1.140746 0.581006 ) b(3) = ( 0.000000 0.000000 1.162011 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Na 9.00 22.98980 Na( 1.00) Te 6.00 127.60000 Te( 1.00) Ga 13.00 69.72300 Ga( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 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 0.2905028), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5810056), wk = 0.0156250 k( 4) = ( 0.0000000 0.2851866 0.1452514), wk = 0.0312500 k( 5) = ( 0.0000000 0.2851866 0.4357542), wk = 0.0312500 k( 6) = ( 0.0000000 -0.5703732 -0.2905028), wk = 0.0156250 k( 7) = ( 0.0000000 -0.5703732 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1372275 0.1452514), wk = 0.0312500 k( 9) = ( 0.2500000 0.1372275 0.4357542), wk = 0.0312500 k( 10) = ( 0.2500000 0.4224141 0.2905028), wk = 0.0312500 k( 11) = ( 0.2500000 0.4224141 0.5810056), wk = 0.0312500 k( 12) = ( 0.2500000 0.4224141 0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4331457 -0.1452514), wk = 0.0312500 k( 14) = ( 0.2500000 -0.4331457 -0.7262571), wk = 0.0312500 k( 15) = ( 0.2500000 -0.1479591 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1479591 0.2905028), wk = 0.0312500 k( 17) = ( 0.2500000 -0.1479591 -0.5810056), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2744550 -0.2905028), wk = 0.0156250 k( 19) = ( -0.5000000 -0.2744550 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0107316 -0.1452514), wk = 0.0312500 k( 21) = ( -0.5000000 0.0107316 -0.7262571), wk = 0.0312500 k( 22) = ( -0.5000000 -0.8448282 -0.5810056), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8448282 -0.2905028), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8448282 -1.1620113), wk = 0.0156250 k( 25) = ( 0.0000000 -0.2851866 0.1452514), wk = 0.0312500 k( 26) = ( 0.0000000 -0.2851866 0.4357542), wk = 0.0312500 k( 27) = ( 0.0000000 0.5703732 -0.2905028), wk = 0.0156250 k( 28) = ( -0.2500000 -0.1372275 0.1452514), wk = 0.0312500 k( 29) = ( -0.2500000 -0.1372275 0.4357542), wk = 0.0312500 k( 30) = ( -0.2500000 -0.4224141 0.2905028), wk = 0.0312500 k( 31) = ( -0.2500000 0.4331457 -0.1452514), wk = 0.0312500 k( 32) = ( -0.2500000 0.4331457 -0.7262571), wk = 0.0312500 k( 33) = ( -0.2500000 0.1479591 0.2905028), wk = 0.0312500 k( 34) = ( 0.5000000 0.2744550 -0.2905028), wk = 0.0156250 k( 35) = ( 0.5000000 -0.0107316 -0.1452514), wk = 0.0312500 k( 36) = ( 0.5000000 -0.0107316 -0.7262571), wk = 0.0312500 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 = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 25) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k( 26) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.0312500 k( 27) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0156250 k( 28) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.2500000 0.0000000 0.5000000), wk = 0.0312500 k( 30) = ( -0.2500000 -0.2500000 0.5000000), wk = 0.0312500 k( 31) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k( 32) = ( -0.2500000 0.5000000 -0.7500000), wk = 0.0312500 k( 33) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 34) = ( 0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 35) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k( 36) = ( 0.5000000 -0.2500000 -0.7500000), wk = 0.0312500 Dense grid: 154521 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 116249 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 444, 82) NL pseudopotentials 0.79 Mb ( 222, 232) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2147) G-vector shells 0.01 Mb ( 1029) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.22 Mb ( 444, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.58 Mb ( 232, 2, 82) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 67.98112, renormalised to 68.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 67.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 6.2 total cpu time spent up to now is 40.8 secs total energy = -651.18538680 Ry Harris-Foulkes estimate = -651.23087266 Ry estimated scf accuracy < 0.09847977 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 2.9 total cpu time spent up to now is 56.7 secs total energy = -651.19961359 Ry Harris-Foulkes estimate = -651.21419987 Ry estimated scf accuracy < 0.02456379 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-05, avg # of iterations = 3.9 total cpu time spent up to now is 74.2 secs total energy = -651.20583648 Ry Harris-Foulkes estimate = -651.20849084 Ry estimated scf accuracy < 0.00507326 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-06, avg # of iterations = 3.3 total cpu time spent up to now is 90.8 secs total energy = -651.20713070 Ry Harris-Foulkes estimate = -651.20740213 Ry estimated scf accuracy < 0.00062283 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-07, avg # of iterations = 2.9 total cpu time spent up to now is 105.1 secs total energy = -651.20725891 Ry Harris-Foulkes estimate = -651.20726194 Ry estimated scf accuracy < 0.00000892 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 3.6 total cpu time spent up to now is 123.8 secs total energy = -651.20726344 Ry Harris-Foulkes estimate = -651.20726334 Ry estimated scf accuracy < 0.00000046 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-10, avg # of iterations = 2.1 total cpu time spent up to now is 138.9 secs total energy = -651.20726355 Ry Harris-Foulkes estimate = -651.20726354 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-11, avg # of iterations = 3.3 total cpu time spent up to now is 155.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14505 PWs) bands (ev): -47.2429 -47.2429 -47.2410 -47.2410 -19.2863 -19.2863 -19.2728 -19.2728 -19.1177 -19.1177 -19.0947 -19.0947 -19.0933 -19.0933 -19.0888 -19.0888 -10.0449 -10.0449 -10.0260 -10.0260 -10.0177 -10.0177 -10.0148 -10.0148 -9.6184 -9.6184 -9.5771 -9.5771 -9.5689 -9.5689 -9.5430 -9.5430 -9.5403 -9.5403 -9.5342 -9.5342 -6.8261 -6.8261 -5.3551 -5.3551 -4.9097 -4.9097 -4.9080 -4.9080 -0.8336 -0.8336 -0.1266 -0.1266 0.8632 0.8632 1.6341 1.6341 1.6465 1.6465 1.8153 1.8153 2.1214 2.1214 3.2711 3.2711 4.0524 4.0524 4.5263 4.5263 4.8950 4.8950 4.9058 4.9058 6.5731 6.5731 7.6202 7.6202 8.1631 8.1631 8.1702 8.1702 9.2942 9.2942 9.3155 9.3155 10.0344 10.0344 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 0.0000 0.0000 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 0.2905 ( 14541 PWs) bands (ev): -47.2430 -47.2430 -47.2410 -47.2410 -19.2863 -19.2863 -19.2729 -19.2729 -19.1177 -19.1177 -19.0948 -19.0948 -19.0935 -19.0935 -19.0887 -19.0887 -10.0447 -10.0447 -10.0260 -10.0260 -10.0178 -10.0178 -10.0143 -10.0143 -9.6183 -9.6183 -9.5771 -9.5771 -9.5681 -9.5681 -9.5430 -9.5430 -9.5404 -9.5404 -9.5344 -9.5344 -6.6940 -6.6940 -5.4083 -5.4083 -5.1199 -5.1199 -4.9097 -4.9097 -0.9910 -0.9910 -0.2138 -0.2138 1.1483 1.1483 1.6115 1.6115 1.9975 1.9975 2.2078 2.2078 2.6316 2.6316 3.4956 3.4956 3.6023 3.6023 3.8792 3.8792 4.4426 4.4426 5.0753 5.0753 7.2700 7.2700 7.3636 7.3636 7.6253 7.6253 8.1236 8.1236 9.2982 9.2982 9.5273 9.5273 9.9542 9.9542 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 0.9995 0.9995 0.0000 0.0000 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 0.0000-0.5810 ( 14524 PWs) bands (ev): -47.2430 -47.2430 -47.2410 -47.2410 -19.2863 -19.2863 -19.2729 -19.2729 -19.1176 -19.1176 -19.0948 -19.0948 -19.0935 -19.0935 -19.0887 -19.0887 -10.0446 -10.0446 -10.0260 -10.0260 -10.0179 -10.0179 -10.0137 -10.0137 -9.6182 -9.6182 -9.5771 -9.5771 -9.5674 -9.5674 -9.5430 -9.5430 -9.5404 -9.5404 -9.5346 -9.5346 -6.5140 -6.5140 -5.5173 -5.5173 -5.3199 -5.3199 -4.9106 -4.9106 -1.1186 -1.1186 -0.2362 -0.2362 1.4843 1.4843 1.7623 1.7623 2.1567 2.1567 2.5194 2.5194 3.0190 3.0190 3.4068 3.4068 3.4699 3.4699 3.8198 3.8198 4.2378 4.2378 4.8348 4.8348 6.7126 6.7126 7.2511 7.2511 7.6307 7.6307 8.8987 8.8987 8.9466 8.9466 9.3507 9.3508 9.9202 9.9203 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 0.0000 0.0000 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 0.2852 0.1453 ( 14539 PWs) bands (ev): -47.2427 -47.2427 -47.2413 -47.2413 -19.2840 -19.2840 -19.2745 -19.2745 -19.1147 -19.1147 -19.0985 -19.0985 -19.0927 -19.0927 -19.0895 -19.0895 -10.0436 -10.0436 -10.0331 -10.0331 -10.0115 -10.0115 -10.0103 -10.0103 -9.6151 -9.6151 -9.5781 -9.5781 -9.5688 -9.5688 -9.5466 -9.5466 -9.5407 -9.5407 -9.5367 -9.5367 -6.6076 -6.6076 -5.5124 -5.5124 -5.0645 -5.0645 -5.0288 -5.0288 -0.9367 -0.9367 -0.2041 -0.2041 1.1260 1.1260 1.6344 1.6344 2.0553 2.0553 2.7133 2.7133 2.8748 2.8748 3.1921 3.1921 3.2706 3.2706 3.9522 3.9522 4.4057 4.4057 4.7814 4.7814 7.0160 7.0160 7.6444 7.6444 8.1827 8.1827 8.4616 8.4616 8.7203 8.7203 9.0323 9.0323 9.9687 9.9694 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 0.0000 0.0000 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 0.2852 0.4358 ( 14525 PWs) bands (ev): -47.2427 -47.2427 -47.2413 -47.2413 -19.2840 -19.2840 -19.2745 -19.2745 -19.1147 -19.1147 -19.0985 -19.0985 -19.0928 -19.0928 -19.0894 -19.0894 -10.0433 -10.0433 -10.0333 -10.0333 -10.0110 -10.0110 -10.0104 -10.0104 -9.6150 -9.6150 -9.5776 -9.5776 -9.5688 -9.5688 -9.5463 -9.5463 -9.5407 -9.5407 -9.5370 -9.5370 -6.4003 -6.4003 -5.5782 -5.5782 -5.3419 -5.3419 -5.0435 -5.0435 -0.8992 -0.8992 -0.3032 -0.3032 1.2354 1.2354 1.8116 1.8116 2.3067 2.3067 2.8004 2.8004 3.1123 3.1123 3.3952 3.3952 3.6841 3.6841 3.8633 3.8633 4.0159 4.0159 4.6084 4.6084 6.2175 6.2175 7.6071 7.6071 7.9570 7.9570 8.2877 8.2877 8.6121 8.6121 9.5343 9.5343 9.6295 9.6295 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 0.0000 0.0000 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 = 0.0000-0.5704-0.2905 ( 14546 PWs) bands (ev): -47.2420 -47.2420 -47.2420 -47.2420 -19.2789 -19.2789 -19.2789 -19.2789 -19.1070 -19.1070 -19.1070 -19.1070 -19.0911 -19.0911 -19.0911 -19.0911 -10.0398 -10.0398 -10.0398 -10.0398 -10.0072 -10.0072 -10.0072 -10.0072 -9.6001 -9.6001 -9.6001 -9.6001 -9.5526 -9.5526 -9.5526 -9.5526 -9.5425 -9.5425 -9.5425 -9.5425 -6.0422 -6.0422 -6.0422 -6.0422 -5.1783 -5.1783 -5.1782 -5.1782 -0.5936 -0.5936 -0.5936 -0.5936 1.5153 1.5153 1.5153 1.5153 2.9032 2.9032 2.9032 2.9032 3.2149 3.2149 3.2149 3.2149 3.5479 3.5479 3.5480 3.5480 4.3246 4.3246 4.3246 4.3246 6.6288 6.6288 6.6288 6.6288 8.3047 8.3047 8.3047 8.3047 8.9660 8.9660 8.9660 8.9660 9.6643 9.6643 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 0.0000 0.0000 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 = 0.0000-0.5704 0.0000 ( 14518 PWs) bands (ev): -47.2420 -47.2420 -47.2420 -47.2420 -19.2789 -19.2789 -19.2789 -19.2789 -19.1070 -19.1070 -19.1070 -19.1070 -19.0911 -19.0911 -19.0910 -19.0910 -10.0400 -10.0400 -10.0395 -10.0395 -10.0074 -10.0074 -10.0070 -10.0070 -9.6001 -9.6001 -9.6000 -9.6000 -9.5526 -9.5526 -9.5526 -9.5526 -9.5427 -9.5427 -9.5422 -9.5422 -6.1490 -6.1490 -5.9047 -5.9047 -5.2167 -5.2167 -5.1776 -5.1776 -0.7506 -0.7506 -0.3404 -0.3404 1.4402 1.4402 1.5331 1.5331 2.4641 2.4641 2.7891 2.7891 3.1192 3.1192 3.4587 3.4587 3.6785 3.6785 3.9106 3.9106 4.1696 4.1696 4.5198 4.5198 6.3845 6.3845 7.0480 7.0480 7.8524 7.8524 8.0528 8.0528 9.0941 9.0941 9.2933 9.2933 9.4859 9.4859 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 0.0000 0.0000 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 0.1372 0.1453 ( 14539 PWs) bands (ev): -47.2427 -47.2427 -47.2413 -47.2413 -19.2840 -19.2840 -19.2745 -19.2745 -19.1147 -19.1147 -19.0985 -19.0985 -19.0927 -19.0927 -19.0895 -19.0895 -10.0436 -10.0436 -10.0331 -10.0331 -10.0115 -10.0115 -10.0103 -10.0103 -9.6151 -9.6151 -9.5781 -9.5781 -9.5688 -9.5688 -9.5466 -9.5466 -9.5407 -9.5407 -9.5367 -9.5367 -6.6076 -6.6076 -5.5124 -5.5124 -5.0645 -5.0645 -5.0288 -5.0288 -0.9367 -0.9367 -0.2041 -0.2041 1.1260 1.1260 1.6344 1.6344 2.0553 2.0553 2.7133 2.7133 2.8748 2.8748 3.1921 3.1921 3.2706 3.2706 3.9522 3.9522 4.4057 4.4057 4.7814 4.7814 7.0160 7.0160 7.6444 7.6444 8.1827 8.1827 8.4616 8.4616 8.7203 8.7203 9.0323 9.0323 9.9691 9.9694 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 0.0000 0.0000 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 0.1372 0.4358 ( 14525 PWs) bands (ev): -47.2427 -47.2427 -47.2413 -47.2413 -19.2840 -19.2840 -19.2745 -19.2745 -19.1147 -19.1147 -19.0985 -19.0985 -19.0928 -19.0928 -19.0894 -19.0894 -10.0433 -10.0433 -10.0333 -10.0333 -10.0110 -10.0110 -10.0104 -10.0104 -9.6150 -9.6150 -9.5776 -9.5776 -9.5688 -9.5688 -9.5463 -9.5463 -9.5407 -9.5407 -9.5370 -9.5370 -6.4003 -6.4003 -5.5782 -5.5782 -5.3419 -5.3419 -5.0435 -5.0435 -0.8992 -0.8992 -0.3032 -0.3032 1.2354 1.2354 1.8116 1.8116 2.3067 2.3067 2.8004 2.8004 3.1123 3.1123 3.3952 3.3952 3.6841 3.6841 3.8633 3.8633 4.0159 4.0159 4.6084 4.6084 6.2175 6.2175 7.6071 7.6071 7.9569 7.9569 8.2877 8.2877 8.6121 8.6121 9.5343 9.5343 9.6295 9.6295 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 0.0000 0.0000 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 0.4224 0.2905 ( 14518 PWs) bands (ev): -47.2420 -47.2420 -47.2420 -47.2420 -19.2789 -19.2789 -19.2789 -19.2789 -19.1070 -19.1070 -19.1070 -19.1070 -19.0911 -19.0911 -19.0910 -19.0910 -10.0400 -10.0400 -10.0395 -10.0395 -10.0074 -10.0074 -10.0070 -10.0070 -9.6001 -9.6001 -9.6000 -9.6000 -9.5526 -9.5526 -9.5526 -9.5526 -9.5427 -9.5427 -9.5422 -9.5422 -6.1490 -6.1490 -5.9047 -5.9047 -5.2167 -5.2167 -5.1775 -5.1775 -0.7506 -0.7506 -0.3404 -0.3404 1.4402 1.4402 1.5331 1.5331 2.4641 2.4641 2.7891 2.7891 3.1192 3.1192 3.4587 3.4587 3.6785 3.6785 3.9106 3.9106 4.1696 4.1696 4.5198 4.5198 6.3845 6.3845 7.0480 7.0480 7.8524 7.8524 8.0528 8.0528 9.0941 9.0941 9.2933 9.2933 9.4859 9.4859 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 0.0000 0.0000 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 0.4224 0.5810 ( 14516 PWs) bands (ev): -47.2420 -47.2420 -47.2420 -47.2420 -19.2789 -19.2789 -19.2789 -19.2789 -19.1070 -19.1070 -19.1070 -19.1070 -19.0911 -19.0911 -19.0911 -19.0911 -10.0398 -10.0398 -10.0398 -10.0398 -10.0072 -10.0072 -10.0072 -10.0072 -9.6001 -9.6001 -9.6001 -9.6001 -9.5526 -9.5526 -9.5526 -9.5526 -9.5424 -9.5424 -9.5424 -9.5424 -6.0136 -6.0136 -6.0136 -6.0136 -5.2267 -5.2267 -5.2267 -5.2267 -0.4882 -0.4882 -0.4881 -0.4881 1.4635 1.4635 1.4635 1.4635 2.5688 2.5688 2.5688 2.5688 3.4740 3.4740 3.4741 3.4741 3.8009 3.8009 3.8009 3.8009 4.1148 4.1148 4.1148 4.1148 6.8846 6.8846 6.8846 6.8846 7.5153 7.5153 7.5153 7.5153 9.1155 9.1155 9.1155 9.1156 9.4694 9.4694 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 0.0000 0.0000 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 0.4224 0.0000 ( 14581 PWs) bands (ev): -47.2420 -47.2420 -47.2420 -47.2420 -19.2790 -19.2790 -19.2789 -19.2789 -19.1071 -19.1071 -19.1071 -19.1071 -19.0912 -19.0912 -19.0910 -19.0910 -10.0402 -10.0402 -10.0393 -10.0393 -10.0076 -10.0076 -10.0068 -10.0068 -9.6002 -9.6002 -9.5999 -9.5999 -9.5526 -9.5526 -9.5526 -9.5526 -9.5429 -9.5429 -9.5420 -9.5420 -6.2555 -6.2555 -5.7605 -5.7605 -5.2069 -5.2069 -5.2063 -5.2063 -0.9199 -0.9199 -0.0873 -0.0873 1.4170 1.4170 1.5578 1.5578 2.0520 2.0520 2.3707 2.3707 3.0705 3.0705 3.6370 3.6370 3.9497 3.9497 4.0617 4.0617 4.5690 4.5690 4.7398 4.7398 6.1177 6.1177 7.5802 7.5802 8.0056 8.0056 8.4428 8.4428 8.4476 8.4476 9.1885 9.1885 9.1924 9.1924 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 0.0000 0.0000 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 = 0.2500-0.4331-0.1453 ( 14525 PWs) bands (ev): -47.2427 -47.2427 -47.2413 -47.2413 -19.2840 -19.2840 -19.2745 -19.2745 -19.1147 -19.1147 -19.0985 -19.0985 -19.0928 -19.0928 -19.0894 -19.0894 -10.0433 -10.0433 -10.0333 -10.0333 -10.0110 -10.0110 -10.0104 -10.0104 -9.6150 -9.6150 -9.5776 -9.5776 -9.5688 -9.5688 -9.5463 -9.5463 -9.5407 -9.5407 -9.5370 -9.5370 -6.4002 -6.4002 -5.5782 -5.5782 -5.3419 -5.3419 -5.0435 -5.0435 -0.8992 -0.8992 -0.3032 -0.3032 1.2354 1.2354 1.8116 1.8116 2.3067 2.3067 2.8004 2.8004 3.1123 3.1123 3.3952 3.3952 3.6841 3.6841 3.8633 3.8633 4.0159 4.0159 4.6084 4.6084 6.2175 6.2175 7.6071 7.6071 7.9570 7.9570 8.2877 8.2877 8.6121 8.6121 9.5343 9.5343 9.6295 9.6295 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 0.0000 0.0000 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 = 0.2500-0.4331-0.7263 ( 14515 PWs) bands (ev): -47.2427 -47.2427 -47.2413 -47.2413 -19.2840 -19.2840 -19.2746 -19.2746 -19.1147 -19.1147 -19.0985 -19.0985 -19.0928 -19.0928 -19.0894 -19.0894 -10.0430 -10.0430 -10.0334 -10.0334 -10.0105 -10.0105 -10.0104 -10.0104 -9.6149 -9.6149 -9.5769 -9.5769 -9.5688 -9.5688 -9.5460 -9.5460 -9.5408 -9.5408 -9.5373 -9.5373 -6.1693 -6.1693 -5.6678 -5.6678 -5.3504 -5.3504 -5.2908 -5.2908 -0.8567 -0.8567 -0.5193 -0.5193 1.4716 1.4716 1.9067 1.9067 2.4305 2.4305 2.8100 2.8100 3.1655 3.1655 3.5291 3.5291 3.8272 3.8272 4.0016 4.0016 4.2650 4.2650 4.6041 4.6041 6.2014 6.2014 6.9016 6.9016 8.2057 8.2057 8.2571 8.2571 8.7416 8.7416 8.9309 8.9309 9.1527 9.1527 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 0.0000 0.0000 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 = 0.2500-0.1480 0.0000 ( 14541 PWs) bands (ev): -47.2430 -47.2430 -47.2410 -47.2410 -19.2863 -19.2863 -19.2729 -19.2729 -19.1177 -19.1177 -19.0948 -19.0948 -19.0935 -19.0935 -19.0887 -19.0887 -10.0447 -10.0447 -10.0260 -10.0260 -10.0178 -10.0178 -10.0143 -10.0143 -9.6183 -9.6183 -9.5771 -9.5771 -9.5681 -9.5681 -9.5430 -9.5430 -9.5404 -9.5404 -9.5344 -9.5344 -6.6940 -6.6940 -5.4083 -5.4083 -5.1199 -5.1199 -4.9097 -4.9097 -0.9910 -0.9910 -0.2138 -0.2138 1.1483 1.1483 1.6115 1.6115 1.9975 1.9975 2.2078 2.2078 2.6316 2.6316 3.4956 3.4956 3.6023 3.6023 3.8792 3.8792 4.4426 4.4426 5.0753 5.0753 7.2700 7.2700 7.3636 7.3636 7.6253 7.6253 8.1236 8.1236 9.2982 9.2982 9.5274 9.5274 9.9542 9.9542 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 0.9995 0.9995 0.0000 0.0000 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 = 0.2500-0.1480 0.2905 ( 14510 PWs) bands (ev): -47.2430 -47.2430 -47.2410 -47.2410 -19.2863 -19.2863 -19.2729 -19.2729 -19.1177 -19.1177 -19.0948 -19.0948 -19.0935 -19.0935 -19.0887 -19.0887 -10.0446 -10.0446 -10.0260 -10.0260 -10.0179 -10.0179 -10.0137 -10.0137 -9.6182 -9.6182 -9.5771 -9.5771 -9.5673 -9.5673 -9.5430 -9.5430 -9.5404 -9.5404 -9.5346 -9.5346 -6.5566 -6.5566 -5.4402 -5.4402 -5.1435 -5.1435 -5.1117 -5.1117 -1.1389 -1.1389 -0.2770 -0.2770 1.3874 1.3874 2.0476 2.0476 2.2300 2.2300 2.3268 2.3268 2.7421 2.7421 3.3230 3.3230 3.8264 3.8264 3.9719 3.9719 4.2786 4.2786 4.5294 4.5294 6.7014 6.7014 7.5803 7.5803 8.3339 8.3339 8.4116 8.4116 8.6014 8.6014 9.2928 9.2928 9.6895 9.6896 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 0.0000 0.0000 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 = 0.2500-0.1480-0.5810 ( 14530 PWs) bands (ev): -47.2430 -47.2430 -47.2410 -47.2410 -19.2863 -19.2863 -19.2730 -19.2730 -19.1177 -19.1177 -19.0949 -19.0949 -19.0936 -19.0936 -19.0887 -19.0887 -10.0444 -10.0444 -10.0260 -10.0260 -10.0179 -10.0179 -10.0132 -10.0132 -9.6181 -9.6181 -9.5771 -9.5771 -9.5666 -9.5666 -9.5430 -9.5430 -9.5405 -9.5405 -9.5348 -9.5348 -6.3622 -6.3622 -5.5003 -5.5003 -5.3757 -5.3757 -5.1318 -5.1318 -1.2610 -1.2610 -0.2807 -0.2807 1.7629 1.7629 2.0502 2.0502 2.1464 2.1464 2.9406 2.9406 3.1246 3.1246 3.2927 3.2927 3.5815 3.5815 3.9134 3.9134 4.2171 4.2171 4.4719 4.4719 6.0732 6.0732 7.6560 7.6560 8.0528 8.0528 8.5442 8.5442 9.2007 9.2007 9.2848 9.2848 9.5523 9.5523 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 0.0000 0.0000 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 =-0.5000-0.2745-0.2905 ( 14546 PWs) bands (ev): -47.2420 -47.2420 -47.2420 -47.2420 -19.2789 -19.2789 -19.2789 -19.2789 -19.1070 -19.1070 -19.1070 -19.1070 -19.0911 -19.0911 -19.0911 -19.0911 -10.0398 -10.0398 -10.0398 -10.0398 -10.0072 -10.0072 -10.0072 -10.0072 -9.6001 -9.6001 -9.6001 -9.6001 -9.5526 -9.5526 -9.5526 -9.5526 -9.5425 -9.5425 -9.5425 -9.5425 -6.0422 -6.0422 -6.0422 -6.0422 -5.1783 -5.1783 -5.1782 -5.1782 -0.5936 -0.5936 -0.5936 -0.5936 1.5153 1.5153 1.5153 1.5153 2.9032 2.9032 2.9032 2.9032 3.2149 3.2149 3.2149 3.2149 3.5479 3.5479 3.5480 3.5480 4.3246 4.3246 4.3246 4.3246 6.6288 6.6288 6.6288 6.6288 8.3047 8.3047 8.3047 8.3047 8.9660 8.9660 8.9660 8.9660 9.6643 9.6643 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 0.0000 0.0000 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 =-0.5000-0.2745 0.0000 ( 14518 PWs) bands (ev): -47.2420 -47.2420 -47.2420 -47.2420 -19.2789 -19.2789 -19.2789 -19.2789 -19.1070 -19.1070 -19.1070 -19.1070 -19.0911 -19.0911 -19.0910 -19.0910 -10.0400 -10.0400 -10.0395 -10.0395 -10.0074 -10.0074 -10.0070 -10.0070 -9.6001 -9.6001 -9.6000 -9.6000 -9.5526 -9.5526 -9.5526 -9.5526 -9.5427 -9.5427 -9.5422 -9.5422 -6.1490 -6.1490 -5.9047 -5.9047 -5.2167 -5.2167 -5.1776 -5.1776 -0.7506 -0.7506 -0.3404 -0.3404 1.4402 1.4402 1.5331 1.5331 2.4641 2.4641 2.7891 2.7891 3.1192 3.1192 3.4587 3.4587 3.6785 3.6785 3.9106 3.9106 4.1696 4.1696 4.5198 4.5198 6.3845 6.3845 7.0480 7.0480 7.8524 7.8524 8.0528 8.0528 9.0941 9.0941 9.2933 9.2933 9.4859 9.4859 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 0.0000 0.0000 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 =-0.5000 0.0107-0.1453 ( 14525 PWs) bands (ev): -47.2427 -47.2427 -47.2413 -47.2413 -19.2840 -19.2840 -19.2745 -19.2745 -19.1147 -19.1147 -19.0985 -19.0985 -19.0928 -19.0928 -19.0894 -19.0894 -10.0433 -10.0433 -10.0333 -10.0333 -10.0110 -10.0110 -10.0104 -10.0104 -9.6150 -9.6150 -9.5776 -9.5776 -9.5688 -9.5688 -9.5463 -9.5463 -9.5407 -9.5407 -9.5370 -9.5370 -6.4002 -6.4002 -5.5782 -5.5782 -5.3419 -5.3419 -5.0435 -5.0435 -0.8992 -0.8992 -0.3032 -0.3032 1.2354 1.2354 1.8116 1.8116 2.3067 2.3067 2.8004 2.8004 3.1123 3.1123 3.3952 3.3952 3.6841 3.6841 3.8633 3.8633 4.0159 4.0159 4.6084 4.6084 6.2175 6.2175 7.6071 7.6071 7.9570 7.9570 8.2877 8.2877 8.6121 8.6121 9.5343 9.5343 9.6295 9.6295 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 0.0000 0.0000 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 =-0.5000 0.0107-0.7263 ( 14515 PWs) bands (ev): -47.2427 -47.2427 -47.2413 -47.2413 -19.2840 -19.2840 -19.2746 -19.2746 -19.1147 -19.1147 -19.0985 -19.0985 -19.0928 -19.0928 -19.0894 -19.0894 -10.0430 -10.0430 -10.0334 -10.0334 -10.0105 -10.0105 -10.0104 -10.0104 -9.6149 -9.6149 -9.5769 -9.5769 -9.5688 -9.5688 -9.5460 -9.5460 -9.5408 -9.5408 -9.5373 -9.5373 -6.1693 -6.1693 -5.6678 -5.6678 -5.3504 -5.3504 -5.2908 -5.2908 -0.8567 -0.8567 -0.5193 -0.5193 1.4716 1.4716 1.9067 1.9067 2.4305 2.4305 2.8100 2.8100 3.1655 3.1655 3.5291 3.5291 3.8272 3.8272 4.0016 4.0016 4.2650 4.2650 4.6041 4.6041 6.2014 6.2014 6.9016 6.9016 8.2057 8.2057 8.2571 8.2571 8.7416 8.7416 8.9309 8.9309 9.1527 9.1527 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 0.0000 0.0000 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 =-0.5000-0.8448-0.5810 ( 14524 PWs) bands (ev): -47.2430 -47.2430 -47.2410 -47.2410 -19.2863 -19.2863 -19.2729 -19.2729 -19.1176 -19.1176 -19.0948 -19.0948 -19.0935 -19.0935 -19.0887 -19.0887 -10.0446 -10.0446 -10.0260 -10.0260 -10.0179 -10.0179 -10.0137 -10.0137 -9.6182 -9.6182 -9.5771 -9.5771 -9.5674 -9.5674 -9.5430 -9.5430 -9.5404 -9.5404 -9.5346 -9.5346 -6.5140 -6.5140 -5.5173 -5.5173 -5.3199 -5.3199 -4.9105 -4.9105 -1.1186 -1.1186 -0.2362 -0.2362 1.4844 1.4844 1.7623 1.7623 2.1567 2.1567 2.5194 2.5194 3.0190 3.0190 3.4068 3.4068 3.4699 3.4699 3.8198 3.8198 4.2378 4.2378 4.8348 4.8348 6.7126 6.7126 7.2511 7.2511 7.6307 7.6307 8.8986 8.8987 8.9466 8.9466 9.3507 9.3507 9.9202 9.9203 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 0.0000 0.0000 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 =-0.5000-0.8448-0.2905 ( 14530 PWs) bands (ev): -47.2430 -47.2430 -47.2410 -47.2410 -19.2863 -19.2863 -19.2730 -19.2730 -19.1177 -19.1177 -19.0949 -19.0949 -19.0936 -19.0936 -19.0887 -19.0887 -10.0444 -10.0444 -10.0260 -10.0260 -10.0179 -10.0179 -10.0132 -10.0132 -9.6181 -9.6181 -9.5771 -9.5771 -9.5666 -9.5666 -9.5430 -9.5430 -9.5405 -9.5405 -9.5348 -9.5348 -6.3622 -6.3622 -5.5004 -5.5004 -5.3757 -5.3757 -5.1318 -5.1318 -1.2610 -1.2610 -0.2807 -0.2807 1.7629 1.7629 2.0502 2.0502 2.1464 2.1464 2.9406 2.9406 3.1246 3.1246 3.2926 3.2926 3.5815 3.5815 3.9134 3.9134 4.2171 4.2171 4.4719 4.4719 6.0732 6.0732 7.6560 7.6560 8.0528 8.0528 8.5441 8.5442 9.2007 9.2007 9.2848 9.2848 9.5523 9.5523 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 0.0000 0.0000 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 =-0.5000-0.8448-1.1620 ( 14512 PWs) bands (ev): -47.2430 -47.2430 -47.2410 -47.2410 -19.2862 -19.2862 -19.2730 -19.2730 -19.1176 -19.1176 -19.0948 -19.0948 -19.0936 -19.0936 -19.0886 -19.0886 -10.0442 -10.0442 -10.0260 -10.0260 -10.0180 -10.0180 -10.0126 -10.0126 -9.6179 -9.6179 -9.5771 -9.5771 -9.5657 -9.5657 -9.5431 -9.5431 -9.5405 -9.5405 -9.5350 -9.5350 -6.1221 -6.1221 -5.4834 -5.4834 -5.4829 -5.4829 -5.3895 -5.3895 -1.3796 -1.3796 -0.2702 -0.2702 1.6466 1.6466 2.4549 2.4549 2.6334 2.6334 3.2567 3.2567 3.2787 3.2787 3.2936 3.2936 3.3457 3.3457 3.7047 3.7047 4.1747 4.1747 4.8667 4.8667 5.2607 5.2607 8.0762 8.0762 8.1320 8.1320 8.6360 8.6360 8.6386 8.6386 9.2036 9.2036 9.5482 9.5483 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 0.0022 0.0022 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 = 0.0000-0.2852 0.1453 ( 14539 PWs) bands (ev): -47.2427 -47.2427 -47.2413 -47.2413 -19.2840 -19.2840 -19.2745 -19.2745 -19.1147 -19.1147 -19.0985 -19.0985 -19.0927 -19.0927 -19.0895 -19.0895 -10.0436 -10.0436 -10.0331 -10.0331 -10.0115 -10.0115 -10.0103 -10.0103 -9.6151 -9.6151 -9.5781 -9.5781 -9.5688 -9.5688 -9.5466 -9.5466 -9.5407 -9.5407 -9.5367 -9.5367 -6.6076 -6.6076 -5.5124 -5.5124 -5.0645 -5.0645 -5.0288 -5.0288 -0.9367 -0.9367 -0.2041 -0.2041 1.1260 1.1260 1.6344 1.6344 2.0553 2.0553 2.7133 2.7133 2.8748 2.8748 3.1921 3.1921 3.2706 3.2706 3.9522 3.9522 4.4057 4.4057 4.7814 4.7814 7.0160 7.0160 7.6444 7.6444 8.1827 8.1827 8.4616 8.4616 8.7203 8.7203 9.0323 9.0323 9.9692 9.9700 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 0.0000 0.0000 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 = 0.0000-0.2852 0.4358 ( 14525 PWs) bands (ev): -47.2427 -47.2427 -47.2413 -47.2413 -19.2840 -19.2840 -19.2745 -19.2745 -19.1147 -19.1147 -19.0985 -19.0985 -19.0928 -19.0928 -19.0894 -19.0894 -10.0433 -10.0433 -10.0333 -10.0333 -10.0110 -10.0110 -10.0104 -10.0104 -9.6150 -9.6150 -9.5776 -9.5776 -9.5688 -9.5688 -9.5463 -9.5463 -9.5407 -9.5407 -9.5370 -9.5370 -6.4003 -6.4003 -5.5782 -5.5782 -5.3419 -5.3419 -5.0435 -5.0435 -0.8992 -0.8992 -0.3032 -0.3032 1.2354 1.2354 1.8116 1.8116 2.3067 2.3067 2.8004 2.8004 3.1123 3.1123 3.3952 3.3952 3.6841 3.6841 3.8633 3.8633 4.0159 4.0159 4.6084 4.6084 6.2175 6.2175 7.6071 7.6071 7.9569 7.9569 8.2877 8.2877 8.6121 8.6121 9.5343 9.5343 9.6295 9.6295 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 0.0000 0.0000 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 0.5704-0.2905 ( 14546 PWs) bands (ev): -47.2420 -47.2420 -47.2420 -47.2420 -19.2789 -19.2789 -19.2789 -19.2789 -19.1070 -19.1070 -19.1070 -19.1070 -19.0911 -19.0911 -19.0911 -19.0911 -10.0398 -10.0398 -10.0398 -10.0398 -10.0072 -10.0072 -10.0072 -10.0072 -9.6001 -9.6001 -9.6001 -9.6001 -9.5526 -9.5526 -9.5526 -9.5526 -9.5425 -9.5425 -9.5425 -9.5425 -6.0422 -6.0422 -6.0422 -6.0422 -5.1783 -5.1783 -5.1782 -5.1782 -0.5936 -0.5936 -0.5936 -0.5936 1.5153 1.5153 1.5153 1.5153 2.9032 2.9032 2.9032 2.9032 3.2149 3.2149 3.2149 3.2149 3.5479 3.5479 3.5480 3.5480 4.3246 4.3246 4.3246 4.3246 6.6288 6.6288 6.6288 6.6288 8.3047 8.3047 8.3047 8.3047 8.9660 8.9660 8.9660 8.9660 9.6643 9.6643 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 0.0000 0.0000 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 =-0.2500-0.1372 0.1453 ( 14539 PWs) bands (ev): -47.2427 -47.2427 -47.2413 -47.2413 -19.2840 -19.2840 -19.2745 -19.2745 -19.1147 -19.1147 -19.0985 -19.0985 -19.0927 -19.0927 -19.0895 -19.0895 -10.0436 -10.0436 -10.0331 -10.0331 -10.0115 -10.0115 -10.0103 -10.0103 -9.6151 -9.6151 -9.5781 -9.5781 -9.5688 -9.5688 -9.5466 -9.5466 -9.5407 -9.5407 -9.5367 -9.5367 -6.6076 -6.6076 -5.5124 -5.5124 -5.0645 -5.0645 -5.0288 -5.0288 -0.9367 -0.9367 -0.2041 -0.2041 1.1260 1.1260 1.6344 1.6344 2.0553 2.0553 2.7133 2.7133 2.8748 2.8748 3.1921 3.1921 3.2706 3.2706 3.9522 3.9522 4.4057 4.4057 4.7814 4.7814 7.0160 7.0160 7.6444 7.6444 8.1827 8.1827 8.4616 8.4616 8.7203 8.7203 9.0323 9.0323 9.9690 9.9696 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 0.0000 0.0000 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 =-0.2500-0.1372 0.4358 ( 14525 PWs) bands (ev): -47.2427 -47.2427 -47.2413 -47.2413 -19.2840 -19.2840 -19.2745 -19.2745 -19.1147 -19.1147 -19.0985 -19.0985 -19.0928 -19.0928 -19.0894 -19.0894 -10.0433 -10.0433 -10.0333 -10.0333 -10.0110 -10.0110 -10.0104 -10.0104 -9.6150 -9.6150 -9.5776 -9.5776 -9.5688 -9.5688 -9.5463 -9.5463 -9.5407 -9.5407 -9.5370 -9.5370 -6.4003 -6.4003 -5.5782 -5.5782 -5.3419 -5.3419 -5.0435 -5.0435 -0.8992 -0.8992 -0.3032 -0.3032 1.2354 1.2354 1.8116 1.8116 2.3067 2.3067 2.8004 2.8004 3.1123 3.1123 3.3952 3.3952 3.6841 3.6841 3.8633 3.8633 4.0159 4.0159 4.6084 4.6084 6.2175 6.2175 7.6071 7.6071 7.9570 7.9570 8.2877 8.2877 8.6121 8.6121 9.5343 9.5343 9.6295 9.6295 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 0.0000 0.0000 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 =-0.2500-0.4224 0.2905 ( 14518 PWs) bands (ev): -47.2420 -47.2420 -47.2420 -47.2420 -19.2789 -19.2789 -19.2789 -19.2789 -19.1070 -19.1070 -19.1070 -19.1070 -19.0911 -19.0911 -19.0910 -19.0910 -10.0400 -10.0400 -10.0395 -10.0395 -10.0074 -10.0074 -10.0070 -10.0070 -9.6001 -9.6001 -9.6000 -9.6000 -9.5526 -9.5526 -9.5526 -9.5526 -9.5427 -9.5427 -9.5422 -9.5422 -6.1490 -6.1490 -5.9047 -5.9047 -5.2167 -5.2167 -5.1775 -5.1775 -0.7506 -0.7506 -0.3404 -0.3404 1.4402 1.4402 1.5331 1.5331 2.4641 2.4641 2.7891 2.7891 3.1192 3.1192 3.4587 3.4587 3.6785 3.6785 3.9106 3.9106 4.1696 4.1696 4.5198 4.5198 6.3845 6.3845 7.0480 7.0480 7.8524 7.8524 8.0528 8.0528 9.0941 9.0941 9.2933 9.2933 9.4859 9.4859 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 0.0000 0.0000 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 0.4331-0.1453 ( 14525 PWs) bands (ev): -47.2427 -47.2427 -47.2413 -47.2413 -19.2840 -19.2840 -19.2745 -19.2745 -19.1147 -19.1147 -19.0985 -19.0985 -19.0928 -19.0928 -19.0894 -19.0894 -10.0433 -10.0433 -10.0333 -10.0333 -10.0110 -10.0110 -10.0104 -10.0104 -9.6150 -9.6150 -9.5776 -9.5776 -9.5688 -9.5688 -9.5463 -9.5463 -9.5407 -9.5407 -9.5370 -9.5370 -6.4002 -6.4002 -5.5782 -5.5782 -5.3419 -5.3419 -5.0435 -5.0435 -0.8992 -0.8992 -0.3032 -0.3032 1.2354 1.2354 1.8116 1.8116 2.3067 2.3067 2.8004 2.8004 3.1123 3.1123 3.3952 3.3952 3.6841 3.6841 3.8633 3.8633 4.0159 4.0159 4.6084 4.6084 6.2175 6.2175 7.6071 7.6071 7.9570 7.9570 8.2877 8.2877 8.6121 8.6121 9.5343 9.5343 9.6295 9.6295 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 0.0000 0.0000 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 0.4331-0.7263 ( 14515 PWs) bands (ev): -47.2427 -47.2427 -47.2413 -47.2413 -19.2840 -19.2840 -19.2746 -19.2746 -19.1147 -19.1147 -19.0985 -19.0985 -19.0928 -19.0928 -19.0894 -19.0894 -10.0430 -10.0430 -10.0334 -10.0334 -10.0105 -10.0105 -10.0104 -10.0104 -9.6149 -9.6149 -9.5769 -9.5769 -9.5688 -9.5688 -9.5460 -9.5460 -9.5408 -9.5408 -9.5373 -9.5373 -6.1693 -6.1693 -5.6678 -5.6678 -5.3504 -5.3504 -5.2908 -5.2908 -0.8567 -0.8567 -0.5193 -0.5193 1.4716 1.4716 1.9067 1.9067 2.4305 2.4305 2.8100 2.8100 3.1655 3.1655 3.5291 3.5291 3.8272 3.8272 4.0016 4.0016 4.2650 4.2650 4.6041 4.6041 6.2014 6.2014 6.9016 6.9016 8.2057 8.2057 8.2571 8.2571 8.7416 8.7416 8.9309 8.9309 9.1527 9.1527 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 0.0000 0.0000 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 0.1480 0.2905 ( 14510 PWs) bands (ev): -47.2430 -47.2430 -47.2410 -47.2410 -19.2863 -19.2863 -19.2729 -19.2729 -19.1177 -19.1177 -19.0948 -19.0948 -19.0935 -19.0935 -19.0887 -19.0887 -10.0446 -10.0446 -10.0260 -10.0260 -10.0179 -10.0179 -10.0137 -10.0137 -9.6182 -9.6182 -9.5771 -9.5771 -9.5673 -9.5673 -9.5430 -9.5430 -9.5404 -9.5404 -9.5346 -9.5346 -6.5566 -6.5566 -5.4402 -5.4402 -5.1435 -5.1435 -5.1117 -5.1117 -1.1389 -1.1389 -0.2770 -0.2770 1.3874 1.3874 2.0476 2.0476 2.2300 2.2300 2.3268 2.3268 2.7421 2.7421 3.3230 3.3230 3.8264 3.8264 3.9719 3.9719 4.2786 4.2786 4.5294 4.5294 6.7014 6.7014 7.5803 7.5803 8.3339 8.3339 8.4116 8.4116 8.6014 8.6015 9.2928 9.2928 9.6895 9.6895 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 0.0000 0.0000 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 = 0.5000 0.2745-0.2905 ( 14546 PWs) bands (ev): -47.2420 -47.2420 -47.2420 -47.2420 -19.2789 -19.2789 -19.2789 -19.2789 -19.1070 -19.1070 -19.1070 -19.1070 -19.0911 -19.0911 -19.0911 -19.0911 -10.0398 -10.0398 -10.0398 -10.0398 -10.0072 -10.0072 -10.0072 -10.0072 -9.6001 -9.6001 -9.6001 -9.6001 -9.5526 -9.5526 -9.5526 -9.5526 -9.5425 -9.5425 -9.5425 -9.5425 -6.0422 -6.0422 -6.0422 -6.0422 -5.1783 -5.1783 -5.1782 -5.1782 -0.5936 -0.5936 -0.5936 -0.5936 1.5153 1.5153 1.5153 1.5153 2.9032 2.9032 2.9032 2.9032 3.2149 3.2149 3.2149 3.2149 3.5479 3.5479 3.5480 3.5480 4.3246 4.3246 4.3246 4.3246 6.6288 6.6288 6.6288 6.6288 8.3047 8.3047 8.3047 8.3047 8.9660 8.9660 8.9660 8.9660 9.6643 9.6643 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 0.0000 0.0000 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 = 0.5000-0.0107-0.1453 ( 14525 PWs) bands (ev): -47.2427 -47.2427 -47.2413 -47.2413 -19.2840 -19.2840 -19.2745 -19.2745 -19.1147 -19.1147 -19.0985 -19.0985 -19.0928 -19.0928 -19.0894 -19.0894 -10.0433 -10.0433 -10.0333 -10.0333 -10.0110 -10.0110 -10.0104 -10.0104 -9.6150 -9.6150 -9.5776 -9.5776 -9.5688 -9.5688 -9.5463 -9.5463 -9.5407 -9.5407 -9.5370 -9.5370 -6.4002 -6.4002 -5.5782 -5.5782 -5.3419 -5.3419 -5.0435 -5.0435 -0.8992 -0.8992 -0.3032 -0.3032 1.2354 1.2354 1.8116 1.8116 2.3067 2.3067 2.8004 2.8004 3.1123 3.1123 3.3952 3.3952 3.6841 3.6841 3.8633 3.8633 4.0159 4.0159 4.6084 4.6084 6.2175 6.2175 7.6071 7.6071 7.9570 7.9570 8.2877 8.2877 8.6121 8.6121 9.5343 9.5343 9.6295 9.6295 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 0.0000 0.0000 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 = 0.5000-0.0107-0.7263 ( 14515 PWs) bands (ev): -47.2427 -47.2427 -47.2413 -47.2413 -19.2840 -19.2840 -19.2746 -19.2746 -19.1147 -19.1147 -19.0985 -19.0985 -19.0928 -19.0928 -19.0894 -19.0894 -10.0430 -10.0430 -10.0334 -10.0334 -10.0105 -10.0105 -10.0104 -10.0104 -9.6149 -9.6149 -9.5769 -9.5769 -9.5688 -9.5688 -9.5460 -9.5460 -9.5408 -9.5408 -9.5373 -9.5373 -6.1693 -6.1693 -5.6678 -5.6678 -5.3504 -5.3504 -5.2908 -5.2908 -0.8567 -0.8567 -0.5193 -0.5193 1.4716 1.4716 1.9067 1.9067 2.4305 2.4305 2.8100 2.8100 3.1655 3.1655 3.5291 3.5291 3.8272 3.8272 4.0016 4.0016 4.2650 4.2650 4.6041 4.6041 6.2014 6.2014 6.9016 6.9016 8.2057 8.2057 8.2571 8.2571 8.7416 8.7416 8.9309 8.9309 9.1527 9.1527 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 0.0000 0.0000 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 5.1774 ev ! total energy = -651.20726356 Ry Harris-Foulkes estimate = -651.20726355 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -437.19595151 Ry hartree contribution = 258.72175967 Ry xc contribution = -183.10123768 Ry ewald contribution = -289.63183296 Ry smearing contrib. (-TS) = -0.00000107 Ry convergence has been achieved in 8 iterations Writing output data file NaGaTe2.save init_run : 4.84s CPU 4.99s WALL ( 1 calls) electrons : 146.87s CPU 148.36s WALL ( 1 calls) Called by init_run: wfcinit : 4.41s CPU 4.47s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 126.59s CPU 127.80s WALL ( 9 calls) sum_band : 19.21s CPU 19.42s WALL ( 9 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.10s CPU 0.10s WALL ( 9 calls) newd : 0.92s CPU 0.96s WALL ( 9 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.33s WALL ( 684 calls) cegterg : 122.30s CPU 123.37s WALL ( 324 calls) Called by sum_band: sum_band:bec : 2.26s CPU 2.27s WALL ( 324 calls) addusdens : 0.58s CPU 0.59s WALL ( 9 calls) Called by *egterg: h_psi : 81.69s CPU 82.75s WALL ( 1519 calls) s_psi : 4.57s CPU 4.58s WALL ( 1519 calls) g_psi : 0.09s CPU 0.12s WALL ( 1159 calls) cdiaghg : 27.78s CPU 27.83s WALL ( 1447 calls) cegterg:over : 4.41s CPU 4.42s WALL ( 1159 calls) cegterg:upda : 3.26s CPU 3.19s WALL ( 1159 calls) cegterg:last : 1.16s CPU 1.17s WALL ( 324 calls) cdiaghg:chol : 1.12s CPU 1.08s WALL ( 1447 calls) cdiaghg:inve : 0.70s CPU 0.74s WALL ( 1447 calls) cdiaghg:para : 1.69s CPU 1.70s WALL ( 2894 calls) Called by h_psi: h_psi:vloc : 72.75s CPU 73.72s WALL ( 1519 calls) h_psi:vnl : 8.74s CPU 8.83s WALL ( 1519 calls) add_vuspsi : 4.53s CPU 4.51s WALL ( 1519 calls) General routines calbec : 5.76s CPU 5.87s WALL ( 1843 calls) fft : 0.22s CPU 0.25s WALL ( 273 calls) ffts : 0.06s CPU 0.04s WALL ( 72 calls) fftw : 83.19s CPU 84.06s WALL ( 346112 calls) interpolate : 0.12s CPU 0.11s WALL ( 72 calls) Parallel routines fft_scatter : 54.30s CPU 54.80s WALL ( 346457 calls) PWSCF : 2m43.36s CPU 2m49.59s WALL This run was terminated on: 22:13:22 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=