Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:57:26 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 84 42 12 9476 3343 512 Max 85 43 13 9487 3372 520 Sum 6101 3051 881 682669 241865 37191 bravais-lattice index = 14 lattice parameter (alat) = 15.4740 a.u. unit-cell volume = 2503.0885 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 639.0000 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)= 15.474032 celldm(2)= 1.000000 celldm(3)= 1.351150 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.866031 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.866031 0.499991 0.000000 ) a(3) = ( 0.000000 0.000000 1.351150 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.732092 -0.000000 ) b(2) = ( 0.000000 2.000036 -0.000000 ) b(3) = ( 0.000000 0.000000 0.740110 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 PseudoPot. # 4 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Cd 12.00 112.41100 Cd( 1.00) Se 6.00 78.96000 Se( 1.00) Cs 9.00 132.90550 Cs( 1.00) Y 11.00 88.90590 Y( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6755750 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6755750 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2467034), wk = 0.0266667 k( 3) = ( 0.0000000 0.4000072 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.4000072 0.2467034), wk = 0.0533333 k( 5) = ( 0.0000000 0.8000144 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.8000144 0.2467034), wk = 0.0533333 k( 7) = ( 0.2000000 0.3464185 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.3464185 0.2467034), wk = 0.0533333 k( 9) = ( 0.2000000 0.7464257 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.7464257 0.2467034), wk = 0.0533333 k( 11) = ( 0.2000000 1.1464329 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 1.1464329 0.2467034), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4535959 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4535959 0.2467034), wk = 0.0533333 k( 15) = ( 0.2000000 -0.0535887 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.0535887 0.2467034), wk = 0.0533333 k( 17) = ( 0.4000000 0.6928370 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.6928370 0.2467034), wk = 0.0533333 k( 19) = ( 0.4000000 1.0928442 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 1.0928442 0.2467034), wk = 0.0533333 k( 21) = ( 0.4000000 1.4928514 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 1.4928514 0.2467034), wk = 0.0533333 k( 23) = ( 0.4000000 -0.1071774 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.1071774 0.2467034), wk = 0.0533333 k( 25) = ( 0.4000000 0.2928298 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 0.2928298 0.2467034), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 682669 G-vectors FFT dimensions: ( 125, 125, 180) Smooth grid: 241865 G-vectors FFT dimensions: ( 90, 90, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.57 Mb ( 858, 120) NL pseudopotentials 2.25 Mb ( 429, 344) Each V/rho on FFT grid 0.72 Mb ( 46875) Each G-vector array 0.07 Mb ( 9483) G-vector shells 0.04 Mb ( 4623) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.28 Mb ( 858, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.26 Mb ( 344, 2, 120) Arrays for rho mixing 5.72 Mb ( 46875, 8) Initial potential from superposition of free atoms starting charge 99.90731, renormalised to 100.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 18.0 secs per-process dynamical memory: 234.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.18E-04, avg # of iterations = 2.9 total cpu time spent up to now is 76.2 secs total energy = -572.59457989 Ry Harris-Foulkes estimate = -572.93269771 Ry estimated scf accuracy < 0.52179781 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-04, avg # of iterations = 4.0 total cpu time spent up to now is 113.2 secs total energy = -572.71940012 Ry Harris-Foulkes estimate = -572.81349394 Ry estimated scf accuracy < 0.16012113 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 5.0 total cpu time spent up to now is 148.3 secs total energy = -572.75825981 Ry Harris-Foulkes estimate = -572.76722383 Ry estimated scf accuracy < 0.01806130 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 6.9 total cpu time spent up to now is 188.0 secs total energy = -572.76295709 Ry Harris-Foulkes estimate = -572.76569017 Ry estimated scf accuracy < 0.00685196 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-06, avg # of iterations = 4.6 total cpu time spent up to now is 220.8 secs total energy = -572.76438957 Ry Harris-Foulkes estimate = -572.76444325 Ry estimated scf accuracy < 0.00021350 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-07, avg # of iterations = 6.4 total cpu time spent up to now is 261.8 secs total energy = -572.76447159 Ry Harris-Foulkes estimate = -572.76450724 Ry estimated scf accuracy < 0.00007681 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-08, avg # of iterations = 2.8 total cpu time spent up to now is 293.6 secs total energy = -572.76448974 Ry Harris-Foulkes estimate = -572.76449182 Ry estimated scf accuracy < 0.00000615 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-09, avg # of iterations = 3.1 total cpu time spent up to now is 326.3 secs total energy = -572.76449148 Ry Harris-Foulkes estimate = -572.76449144 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 4.0 total cpu time spent up to now is 373.4 secs total energy = -572.76449166 Ry Harris-Foulkes estimate = -572.76449167 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-11, avg # of iterations = 3.0 total cpu time spent up to now is 405.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 30235 PWs) bands (ev): -36.2523 -36.2523 -36.2522 -36.2522 -17.2349 -17.2349 -17.2305 -17.2305 -15.8427 -15.8427 -15.8317 -15.8317 -15.7491 -15.7491 -15.7483 -15.7483 -13.7991 -13.7991 -13.7953 -13.7953 -6.4465 -6.4465 -6.1816 -6.1816 -5.8210 -5.8210 -5.8030 -5.8030 -5.5683 -5.5683 -5.4537 -5.4537 -2.5525 -2.5525 -2.5326 -2.5326 -2.4147 -2.4147 -2.4059 -2.4059 -2.2677 -2.2677 -2.2479 -2.2479 -1.7778 -1.7778 -1.7610 -1.7610 -1.7001 -1.7001 -1.6772 -1.6772 -1.6474 -1.6474 -1.5952 -1.5952 -1.1535 -1.1535 -1.0704 -1.0704 -0.9009 -0.9009 -0.8726 -0.8726 2.1450 2.1450 2.4535 2.4535 2.7399 2.7399 3.2196 3.2196 3.4088 3.4088 3.7076 3.7076 4.2071 4.2071 4.3106 4.3106 4.4534 4.4534 4.4896 4.4896 4.5218 4.5218 4.7231 4.7231 5.0069 5.0069 5.2702 5.2702 5.5403 5.5403 5.6268 5.6268 5.9119 5.9119 5.9898 5.9898 8.1430 8.1430 8.3483 8.3483 8.5414 8.5414 8.9521 8.9521 9.3038 9.3038 9.3478 9.3478 9.4162 9.4162 9.6161 9.6161 9.7202 9.7202 9.8862 9.8862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2467 ( 30256 PWs) bands (ev): -36.2523 -36.2523 -36.2522 -36.2522 -17.2338 -17.2338 -17.2316 -17.2316 -15.8400 -15.8400 -15.8345 -15.8345 -15.7489 -15.7489 -15.7485 -15.7485 -13.7981 -13.7981 -13.7962 -13.7962 -6.3877 -6.3877 -6.2571 -6.2571 -5.8173 -5.8173 -5.8084 -5.8084 -5.5302 -5.5302 -5.4749 -5.4749 -2.5519 -2.5519 -2.5426 -2.5426 -2.4132 -2.4132 -2.4089 -2.4089 -2.2534 -2.2534 -2.2439 -2.2439 -1.7726 -1.7726 -1.7644 -1.7644 -1.6864 -1.6864 -1.6698 -1.6698 -1.6599 -1.6599 -1.6265 -1.6265 -1.1245 -1.1245 -1.0833 -1.0833 -0.8921 -0.8921 -0.8778 -0.8778 2.2253 2.2253 2.3584 2.3584 2.7617 2.7617 2.8896 2.8896 3.7579 3.7579 3.8531 3.8531 4.2487 4.2487 4.3430 4.3430 4.4129 4.4129 4.5548 4.5548 4.6474 4.6474 4.7110 4.7110 4.8195 4.8195 5.1344 5.1344 5.4765 5.4765 5.6480 5.6480 5.7426 5.7426 5.8944 5.8944 8.3719 8.3719 8.4832 8.4832 8.6234 8.6234 9.1293 9.1293 9.1497 9.1497 9.3666 9.3666 9.4729 9.4729 9.5249 9.5249 9.7172 9.7172 9.8944 9.8944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.0000 ( 30215 PWs) bands (ev): -36.2513 -36.2513 -36.2512 -36.2512 -17.2398 -17.2398 -17.2357 -17.2357 -15.8414 -15.8414 -15.8304 -15.8304 -15.7663 -15.7663 -15.7653 -15.7653 -13.7747 -13.7747 -13.7716 -13.7716 -6.3687 -6.3687 -6.1332 -6.1332 -5.7297 -5.7297 -5.6992 -5.6992 -5.5941 -5.5941 -5.4834 -5.4834 -2.5769 -2.5769 -2.5652 -2.5652 -2.4004 -2.4004 -2.3555 -2.3555 -2.2705 -2.2705 -2.2512 -2.2512 -1.7564 -1.7564 -1.7349 -1.7349 -1.6815 -1.6815 -1.6554 -1.6554 -1.6180 -1.6180 -1.5829 -1.5829 -1.1584 -1.1584 -1.0860 -1.0860 -1.0747 -1.0747 -1.0584 -1.0584 2.0218 2.0218 2.1254 2.1254 2.8958 2.8958 3.3362 3.3362 3.5191 3.5191 3.8126 3.8126 3.8489 3.8489 3.9631 3.9631 4.3708 4.3708 4.4485 4.4485 4.6320 4.6320 4.6859 4.6859 4.7539 4.7539 4.8591 4.8591 4.9139 4.9139 5.1003 5.1003 5.5327 5.5327 5.6957 5.6957 8.8720 8.8720 8.8881 8.8881 9.0512 9.0512 9.1695 9.1695 9.1841 9.1841 9.2273 9.2273 9.3700 9.3700 9.7014 9.7014 10.2765 10.2766 10.4090 10.4453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.2467 ( 30252 PWs) bands (ev): -36.2513 -36.2513 -36.2513 -36.2513 -17.2387 -17.2387 -17.2367 -17.2367 -15.8387 -15.8387 -15.8332 -15.8332 -15.7661 -15.7661 -15.7655 -15.7655 -13.7739 -13.7739 -13.7724 -13.7724 -6.3146 -6.3146 -6.1975 -6.1975 -5.7302 -5.7302 -5.7191 -5.7191 -5.5492 -5.5492 -5.4993 -5.4993 -2.5775 -2.5775 -2.5716 -2.5716 -2.4003 -2.4003 -2.3505 -2.3505 -2.2684 -2.2684 -2.2466 -2.2466 -1.7496 -1.7496 -1.7363 -1.7363 -1.6763 -1.6763 -1.6496 -1.6496 -1.6310 -1.6310 -1.5993 -1.5993 -1.1426 -1.1426 -1.1054 -1.1054 -1.0673 -1.0673 -1.0531 -1.0531 2.0494 2.0494 2.1276 2.1276 2.9644 2.9644 3.1096 3.1096 3.6138 3.6138 3.7794 3.7794 3.9429 3.9429 4.1550 4.1550 4.3097 4.3097 4.3496 4.3496 4.4936 4.4936 4.5828 4.5828 4.7265 4.7265 4.8480 4.8480 5.0735 5.0735 5.2808 5.2808 5.4784 5.4784 5.6179 5.6179 8.7250 8.7250 8.9444 8.9444 9.0390 9.0390 9.0992 9.0992 9.1500 9.1500 9.2803 9.2803 9.4695 9.4695 9.6775 9.6775 10.2765 10.2765 10.5147 10.5147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8000-0.0000 ( 30189 PWs) bands (ev): -36.2498 -36.2498 -36.2497 -36.2497 -17.2481 -17.2481 -17.2445 -17.2445 -15.8470 -15.8470 -15.8374 -15.8374 -15.7844 -15.7844 -15.7831 -15.7831 -13.7342 -13.7342 -13.7331 -13.7331 -6.2354 -6.2354 -6.0521 -6.0521 -5.6385 -5.6385 -5.6092 -5.6092 -5.5374 -5.5374 -5.4888 -5.4888 -2.6867 -2.6867 -2.6805 -2.6805 -2.3530 -2.3530 -2.3406 -2.3406 -2.2425 -2.2425 -2.2208 -2.2208 -1.7231 -1.7231 -1.7116 -1.7116 -1.6488 -1.6488 -1.6407 -1.6407 -1.5513 -1.5513 -1.5375 -1.5375 -1.3167 -1.3167 -1.2745 -1.2745 -1.0636 -1.0636 -1.0523 -1.0523 1.3750 1.3750 1.9480 1.9480 2.9921 2.9921 3.1736 3.1736 3.3681 3.3681 3.6575 3.6575 3.7252 3.7252 3.9813 3.9813 4.0735 4.0735 4.1953 4.1953 4.2995 4.2995 4.5641 4.5641 4.5929 4.5929 4.6824 4.6824 4.8848 4.8848 4.9732 4.9732 5.0549 5.0549 5.2107 5.2107 8.4778 8.4778 8.7097 8.7097 8.8841 8.8841 9.2471 9.2471 9.5107 9.5107 9.7534 9.7534 9.8576 9.8576 9.8848 9.8848 9.9606 9.9606 10.4039 10.4039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8000 0.2467 ( 30209 PWs) bands (ev): -36.2498 -36.2498 -36.2497 -36.2497 -17.2472 -17.2472 -17.2454 -17.2454 -15.8446 -15.8446 -15.8398 -15.8398 -15.7841 -15.7841 -15.7835 -15.7835 -13.7339 -13.7339 -13.7334 -13.7334 -6.1912 -6.1912 -6.0995 -6.0995 -5.6373 -5.6373 -5.6239 -5.6239 -5.5171 -5.5171 -5.4942 -5.4942 -2.6869 -2.6869 -2.6834 -2.6834 -2.3469 -2.3469 -2.3390 -2.3390 -2.2412 -2.2412 -2.2242 -2.2242 -1.7216 -1.7216 -1.7085 -1.7085 -1.6524 -1.6524 -1.6402 -1.6402 -1.5515 -1.5515 -1.5385 -1.5385 -1.3198 -1.3198 -1.2776 -1.2776 -1.0608 -1.0608 -1.0542 -1.0542 1.4976 1.4976 1.7811 1.7811 3.0482 3.0482 3.1403 3.1403 3.5073 3.5073 3.6278 3.6278 3.8145 3.8145 3.9185 3.9185 4.0756 4.0756 4.1926 4.1926 4.2889 4.2889 4.4104 4.4104 4.5377 4.5377 4.6272 4.6272 4.9438 4.9438 5.0068 5.0068 5.1263 5.1263 5.1988 5.1988 8.5933 8.5933 8.7354 8.7354 8.7988 8.7988 8.9092 8.9092 9.6235 9.6235 9.8096 9.8096 9.8638 9.8638 9.8981 9.8981 10.1536 10.1536 10.3566 10.3566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 30215 PWs) bands (ev): -36.2513 -36.2513 -36.2512 -36.2512 -17.2398 -17.2398 -17.2357 -17.2357 -15.8414 -15.8414 -15.8304 -15.8304 -15.7663 -15.7663 -15.7653 -15.7653 -13.7747 -13.7747 -13.7716 -13.7716 -6.3687 -6.3687 -6.1332 -6.1332 -5.7297 -5.7297 -5.6992 -5.6992 -5.5941 -5.5941 -5.4834 -5.4834 -2.5769 -2.5769 -2.5652 -2.5652 -2.4004 -2.4004 -2.3555 -2.3555 -2.2705 -2.2705 -2.2512 -2.2512 -1.7564 -1.7564 -1.7349 -1.7349 -1.6815 -1.6815 -1.6554 -1.6554 -1.6180 -1.6180 -1.5829 -1.5829 -1.1584 -1.1584 -1.0860 -1.0860 -1.0747 -1.0747 -1.0584 -1.0584 2.0218 2.0218 2.1254 2.1254 2.8958 2.8958 3.3362 3.3362 3.5191 3.5191 3.8126 3.8126 3.8489 3.8489 3.9631 3.9631 4.3708 4.3708 4.4485 4.4485 4.6320 4.6320 4.6859 4.6859 4.7539 4.7539 4.8591 4.8591 4.9139 4.9139 5.1003 5.1003 5.5327 5.5327 5.6957 5.6957 8.8720 8.8720 8.8881 8.8881 9.0512 9.0512 9.1695 9.1695 9.1841 9.1841 9.2273 9.2273 9.3700 9.3700 9.7014 9.7014 10.2765 10.2766 10.4455 10.4459 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2467 ( 30252 PWs) bands (ev): -36.2513 -36.2513 -36.2513 -36.2513 -17.2387 -17.2387 -17.2367 -17.2367 -15.8387 -15.8387 -15.8332 -15.8332 -15.7661 -15.7661 -15.7655 -15.7655 -13.7739 -13.7739 -13.7724 -13.7724 -6.3146 -6.3146 -6.1975 -6.1975 -5.7302 -5.7302 -5.7191 -5.7191 -5.5492 -5.5492 -5.4993 -5.4993 -2.5775 -2.5775 -2.5716 -2.5716 -2.4003 -2.4003 -2.3505 -2.3505 -2.2684 -2.2684 -2.2466 -2.2466 -1.7496 -1.7496 -1.7363 -1.7363 -1.6763 -1.6763 -1.6496 -1.6496 -1.6310 -1.6310 -1.5993 -1.5993 -1.1426 -1.1426 -1.1054 -1.1054 -1.0673 -1.0673 -1.0531 -1.0531 2.0494 2.0494 2.1276 2.1276 2.9644 2.9644 3.1096 3.1096 3.6138 3.6138 3.7794 3.7794 3.9429 3.9429 4.1550 4.1550 4.3097 4.3097 4.3496 4.3496 4.4936 4.4936 4.5828 4.5828 4.7265 4.7265 4.8480 4.8480 5.0735 5.0735 5.2808 5.2808 5.4784 5.4784 5.6179 5.6179 8.7250 8.7250 8.9444 8.9444 9.0390 9.0390 9.0992 9.0992 9.1500 9.1500 9.2803 9.2803 9.4695 9.4695 9.6775 9.6775 10.2765 10.2765 10.5147 10.5147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7464-0.0000 ( 30197 PWs) bands (ev): -36.2498 -36.2498 -36.2497 -36.2497 -17.2481 -17.2481 -17.2445 -17.2445 -15.8470 -15.8470 -15.8374 -15.8374 -15.7844 -15.7844 -15.7831 -15.7831 -13.7342 -13.7342 -13.7331 -13.7331 -6.2365 -6.2365 -6.0522 -6.0522 -5.6380 -5.6380 -5.6075 -5.6075 -5.5280 -5.5280 -5.4987 -5.4987 -2.6777 -2.6777 -2.6758 -2.6758 -2.3514 -2.3514 -2.3394 -2.3394 -2.2387 -2.2387 -2.2245 -2.2245 -1.7199 -1.7199 -1.7101 -1.7101 -1.6494 -1.6494 -1.6328 -1.6328 -1.5456 -1.5456 -1.5009 -1.5009 -1.3291 -1.3291 -1.3228 -1.3228 -1.0780 -1.0780 -1.0749 -1.0749 1.3519 1.3519 1.9307 1.9307 3.0139 3.0139 3.2452 3.2452 3.4899 3.4899 3.5564 3.5564 3.7160 3.7160 3.9713 3.9713 4.0709 4.0709 4.2535 4.2535 4.3375 4.3375 4.5944 4.5944 4.6714 4.6714 4.7208 4.7208 4.8076 4.8076 4.9320 4.9320 5.0065 5.0065 5.1255 5.1255 8.4763 8.4763 8.6549 8.6549 8.9105 8.9105 9.2526 9.2526 9.5906 9.5906 9.7233 9.7233 9.8369 9.8369 9.9262 9.9262 9.9466 9.9466 10.3496 10.3496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.7464 0.2467 ( 30215 PWs) bands (ev): -36.2498 -36.2498 -36.2497 -36.2497 -17.2472 -17.2472 -17.2454 -17.2454 -15.8446 -15.8446 -15.8398 -15.8398 -15.7841 -15.7841 -15.7835 -15.7835 -13.7340 -13.7340 -13.7334 -13.7334 -6.1922 -6.1922 -6.1001 -6.1001 -5.6359 -5.6359 -5.6215 -5.6215 -5.5135 -5.5135 -5.4995 -5.4995 -2.6794 -2.6794 -2.6775 -2.6775 -2.3450 -2.3450 -2.3385 -2.3385 -2.2394 -2.2394 -2.2258 -2.2258 -1.7204 -1.7204 -1.7008 -1.7008 -1.6515 -1.6515 -1.6391 -1.6391 -1.5454 -1.5454 -1.5044 -1.5044 -1.3299 -1.3299 -1.3254 -1.3254 -1.0784 -1.0784 -1.0736 -1.0736 1.4786 1.4786 1.7663 1.7663 3.0989 3.0989 3.2104 3.2104 3.5753 3.5753 3.6017 3.6017 3.7659 3.7659 3.8940 3.8940 4.0788 4.0788 4.1832 4.1832 4.3190 4.3190 4.3851 4.3851 4.6076 4.6076 4.7156 4.7156 4.8951 4.8951 4.9633 4.9633 5.0868 5.0868 5.1809 5.1809 8.5568 8.5568 8.7322 8.7322 8.7718 8.7718 8.9134 8.9134 9.6990 9.6990 9.8680 9.8680 9.8849 9.8849 9.9505 9.9505 10.0505 10.0505 10.3497 10.3497 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 1.1464-0.0000 ( 30238 PWs) bands (ev): -36.2498 -36.2498 -36.2497 -36.2497 -17.2481 -17.2481 -17.2445 -17.2445 -15.8470 -15.8470 -15.8374 -15.8374 -15.7844 -15.7844 -15.7831 -15.7831 -13.7342 -13.7342 -13.7331 -13.7331 -6.2336 -6.2336 -6.0520 -6.0520 -5.6389 -5.6389 -5.6121 -5.6121 -5.5474 -5.5474 -5.4781 -5.4781 -2.6993 -2.6993 -2.6889 -2.6889 -2.3565 -2.3565 -2.3432 -2.3432 -2.2480 -2.2480 -2.2160 -2.2160 -1.7290 -1.7290 -1.7186 -1.7186 -1.6548 -1.6548 -1.6378 -1.6378 -1.6007 -1.6007 -1.5266 -1.5266 -1.3022 -1.3022 -1.2228 -1.2228 -1.0365 -1.0365 -1.0200 -1.0200 1.4126 1.4126 1.9740 1.9740 2.9554 2.9554 3.0624 3.0624 3.3463 3.3463 3.6639 3.6639 3.7160 3.7160 3.9821 3.9821 4.0500 4.0500 4.1443 4.1443 4.2567 4.2567 4.5023 4.5023 4.5404 4.5404 4.6251 4.6251 4.9373 4.9373 5.0373 5.0373 5.1310 5.1310 5.3478 5.3478 8.4681 8.4681 8.7898 8.7898 8.8453 8.8453 9.2864 9.2864 9.3589 9.3589 9.8039 9.8039 9.8237 9.8237 9.8444 9.8444 10.1635 10.1635 10.4438 10.4439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 1.1464 0.2467 ( 30207 PWs) bands (ev): -36.2498 -36.2498 -36.2497 -36.2497 -17.2472 -17.2472 -17.2454 -17.2454 -15.8446 -15.8446 -15.8398 -15.8398 -15.7841 -15.7841 -15.7835 -15.7835 -13.7339 -13.7339 -13.7333 -13.7333 -6.1895 -6.1895 -6.0987 -6.0987 -5.6393 -5.6393 -5.6280 -5.6280 -5.5205 -5.5205 -5.4882 -5.4882 -2.6981 -2.6981 -2.6928 -2.6928 -2.3513 -2.3513 -2.3402 -2.3402 -2.2441 -2.2441 -2.2221 -2.2221 -1.7269 -1.7269 -1.7207 -1.7207 -1.6556 -1.6556 -1.6386 -1.6386 -1.5940 -1.5940 -1.5283 -1.5283 -1.3075 -1.3075 -1.2272 -1.2272 -1.0335 -1.0335 -1.0212 -1.0212 1.5273 1.5273 1.8032 1.8032 2.9857 2.9857 3.0411 3.0411 3.4911 3.4911 3.5993 3.5993 3.8734 3.8734 3.9526 3.9526 4.0891 4.0891 4.1656 4.1656 4.2752 4.2752 4.3687 4.3687 4.4317 4.4317 4.5286 4.5286 5.0135 5.0135 5.0778 5.0778 5.1625 5.1625 5.2588 5.2588 8.6262 8.6262 8.7246 8.7246 8.8707 8.8707 8.9238 8.9238 9.5114 9.5114 9.7735 9.7735 9.8256 9.8256 9.8437 9.8437 10.3010 10.3010 10.3513 10.3513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4536 0.0000 ( 30286 PWs) bands (ev): -36.2513 -36.2513 -36.2512 -36.2512 -17.2398 -17.2398 -17.2357 -17.2357 -15.8414 -15.8414 -15.8304 -15.8304 -15.7663 -15.7663 -15.7653 -15.7653 -13.7745 -13.7745 -13.7716 -13.7716 -6.3772 -6.3772 -6.1357 -6.1357 -5.7213 -5.7213 -5.6732 -5.6732 -5.5952 -5.5952 -5.5121 -5.5121 -2.5924 -2.5924 -2.5702 -2.5702 -2.3964 -2.3964 -2.3513 -2.3513 -2.2703 -2.2703 -2.2450 -2.2450 -1.7578 -1.7578 -1.7422 -1.7422 -1.6857 -1.6857 -1.6544 -1.6544 -1.6120 -1.6120 -1.5932 -1.5932 -1.1126 -1.1126 -1.0782 -1.0782 -1.0622 -1.0622 -1.0408 -1.0408 2.0501 2.0501 2.1246 2.1246 2.8998 2.8998 3.2991 3.2991 3.3863 3.3863 3.7093 3.7093 3.8690 3.8690 3.9561 3.9561 4.3333 4.3333 4.4389 4.4389 4.6158 4.6158 4.7124 4.7124 4.7836 4.7836 4.9246 4.9246 4.9827 4.9827 5.0942 5.0942 5.5042 5.5042 5.6535 5.6535 8.8164 8.8164 8.8926 8.8926 9.0710 9.0710 9.0922 9.0922 9.2246 9.2246 9.2838 9.2838 9.4870 9.4870 9.6368 9.6368 10.2550 10.2550 10.4249 10.4256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4536 0.2467 ( 30263 PWs) bands (ev): -36.2513 -36.2513 -36.2513 -36.2513 -17.2387 -17.2387 -17.2367 -17.2367 -15.8387 -15.8387 -15.8332 -15.8332 -15.7661 -15.7661 -15.7656 -15.7656 -13.7738 -13.7738 -13.7723 -13.7723 -6.3218 -6.3218 -6.2017 -6.2017 -5.7185 -5.7185 -5.6999 -5.6999 -5.5548 -5.5548 -5.5196 -5.5196 -2.5917 -2.5917 -2.5754 -2.5754 -2.3962 -2.3962 -2.3423 -2.3423 -2.2647 -2.2647 -2.2481 -2.2481 -1.7522 -1.7522 -1.7449 -1.7449 -1.6817 -1.6817 -1.6519 -1.6519 -1.6203 -1.6203 -1.5991 -1.5991 -1.1183 -1.1183 -1.0823 -1.0823 -1.0572 -1.0572 -1.0411 -1.0411 2.0678 2.0678 2.1252 2.1252 2.9746 2.9746 3.1242 3.1242 3.4631 3.4631 3.6479 3.6479 4.0055 4.0055 4.1552 4.1552 4.3168 4.3168 4.3456 4.3456 4.4981 4.4981 4.5874 4.5874 4.7517 4.7517 4.8807 4.8807 5.0363 5.0363 5.2399 5.2399 5.4860 5.4860 5.5923 5.5923 8.7793 8.7793 8.9271 8.9271 9.0613 9.0613 9.1317 9.1317 9.1792 9.1792 9.2713 9.2713 9.4875 9.4875 9.6512 9.6512 10.2444 10.2444 10.4393 10.4393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0536-0.0000 ( 30295 PWs) bands (ev): -36.2523 -36.2523 -36.2522 -36.2522 -17.2349 -17.2349 -17.2306 -17.2306 -15.8427 -15.8427 -15.8317 -15.8317 -15.7491 -15.7491 -15.7483 -15.7483 -13.7989 -13.7989 -13.7953 -13.7953 -6.4577 -6.4577 -6.1849 -6.1849 -5.8031 -5.8031 -5.7911 -5.7911 -5.5686 -5.5686 -5.4755 -5.4755 -2.5476 -2.5476 -2.5225 -2.5225 -2.4122 -2.4122 -2.3897 -2.3897 -2.2802 -2.2802 -2.2483 -2.2483 -1.7805 -1.7805 -1.7650 -1.7650 -1.6971 -1.6971 -1.6711 -1.6711 -1.6406 -1.6406 -1.5985 -1.5985 -1.1365 -1.1365 -1.0785 -1.0785 -0.8986 -0.8986 -0.8763 -0.8763 2.0830 2.0830 2.3969 2.3969 2.7598 2.7598 3.1879 3.1879 3.4020 3.4020 3.7250 3.7250 4.2263 4.2263 4.4096 4.4096 4.5027 4.5027 4.5455 4.5455 4.6038 4.6038 4.7261 4.7261 5.0912 5.0912 5.1904 5.1904 5.3981 5.3981 5.5685 5.5685 5.7740 5.7740 5.9457 5.9457 8.2586 8.2586 8.3818 8.3818 8.5181 8.5181 8.9522 8.9522 9.1476 9.1476 9.3761 9.3761 9.3856 9.3856 9.7050 9.7050 9.7360 9.7360 9.9024 9.9024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0536 0.2467 ( 30245 PWs) bands (ev): -36.2523 -36.2523 -36.2522 -36.2522 -17.2338 -17.2338 -17.2316 -17.2316 -15.8400 -15.8400 -15.8345 -15.8345 -15.7489 -15.7489 -15.7485 -15.7485 -13.7980 -13.7980 -13.7962 -13.7962 -6.3975 -6.3975 -6.2630 -6.2630 -5.8008 -5.8008 -5.7943 -5.7943 -5.5358 -5.5358 -5.4910 -5.4910 -2.5448 -2.5448 -2.5328 -2.5328 -2.4062 -2.4062 -2.3956 -2.3956 -2.2640 -2.2640 -2.2481 -2.2481 -1.7759 -1.7759 -1.7683 -1.7683 -1.6840 -1.6840 -1.6684 -1.6684 -1.6487 -1.6487 -1.6230 -1.6230 -1.1191 -1.1191 -1.0896 -1.0896 -0.8927 -0.8927 -0.8809 -0.8809 2.1540 2.1540 2.3001 2.3001 2.8057 2.8057 2.9385 2.9385 3.7029 3.7029 3.8614 3.8614 4.2675 4.2675 4.3649 4.3649 4.4412 4.4412 4.5800 4.5800 4.6670 4.6670 4.7945 4.7945 4.8284 4.8284 5.1578 5.1578 5.4113 5.4113 5.5505 5.5505 5.6887 5.6887 5.8316 5.8316 8.3221 8.3221 8.4417 8.4417 8.7100 8.7100 9.0859 9.0859 9.1292 9.1292 9.3723 9.3723 9.4872 9.4872 9.5384 9.5384 9.7296 9.7296 9.9439 9.9439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.6928-0.0000 ( 30189 PWs) bands (ev): -36.2498 -36.2498 -36.2497 -36.2497 -17.2481 -17.2481 -17.2445 -17.2445 -15.8470 -15.8470 -15.8374 -15.8374 -15.7844 -15.7844 -15.7831 -15.7831 -13.7342 -13.7342 -13.7331 -13.7331 -6.2354 -6.2354 -6.0521 -6.0521 -5.6385 -5.6385 -5.6092 -5.6092 -5.5374 -5.5374 -5.4888 -5.4888 -2.6867 -2.6867 -2.6805 -2.6805 -2.3530 -2.3530 -2.3406 -2.3406 -2.2425 -2.2425 -2.2208 -2.2208 -1.7231 -1.7231 -1.7116 -1.7116 -1.6488 -1.6488 -1.6407 -1.6407 -1.5513 -1.5513 -1.5375 -1.5375 -1.3167 -1.3167 -1.2745 -1.2745 -1.0636 -1.0636 -1.0523 -1.0523 1.3750 1.3750 1.9480 1.9480 2.9921 2.9921 3.1736 3.1736 3.3681 3.3681 3.6575 3.6575 3.7252 3.7252 3.9813 3.9813 4.0735 4.0735 4.1953 4.1953 4.2995 4.2995 4.5641 4.5641 4.5929 4.5929 4.6824 4.6824 4.8848 4.8848 4.9732 4.9732 5.0549 5.0549 5.2107 5.2107 8.4778 8.4778 8.7097 8.7097 8.8841 8.8841 9.2471 9.2471 9.5107 9.5107 9.7534 9.7534 9.8576 9.8576 9.8848 9.8848 9.9606 9.9606 10.4038 10.4039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.6928 0.2467 ( 30209 PWs) bands (ev): -36.2498 -36.2498 -36.2497 -36.2497 -17.2472 -17.2472 -17.2454 -17.2454 -15.8446 -15.8446 -15.8398 -15.8398 -15.7841 -15.7841 -15.7835 -15.7835 -13.7339 -13.7339 -13.7334 -13.7334 -6.1912 -6.1912 -6.0995 -6.0995 -5.6373 -5.6373 -5.6239 -5.6239 -5.5171 -5.5171 -5.4942 -5.4942 -2.6869 -2.6869 -2.6834 -2.6834 -2.3469 -2.3469 -2.3390 -2.3390 -2.2412 -2.2412 -2.2242 -2.2242 -1.7216 -1.7216 -1.7085 -1.7085 -1.6524 -1.6524 -1.6402 -1.6402 -1.5515 -1.5515 -1.5385 -1.5385 -1.3198 -1.3198 -1.2776 -1.2776 -1.0608 -1.0608 -1.0542 -1.0542 1.4976 1.4976 1.7811 1.7811 3.0482 3.0482 3.1403 3.1403 3.5073 3.5073 3.6278 3.6278 3.8145 3.8145 3.9185 3.9185 4.0756 4.0756 4.1926 4.1926 4.2889 4.2889 4.4104 4.4104 4.5377 4.5377 4.6272 4.6272 4.9438 4.9438 5.0068 5.0068 5.1263 5.1263 5.1988 5.1988 8.5933 8.5933 8.7354 8.7354 8.7988 8.7988 8.9092 8.9092 9.6235 9.6235 9.8096 9.8096 9.8638 9.8638 9.8981 9.8981 10.1536 10.1536 10.3566 10.3566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 1.0928-0.0000 ( 30238 PWs) bands (ev): -36.2498 -36.2498 -36.2497 -36.2497 -17.2481 -17.2481 -17.2445 -17.2445 -15.8470 -15.8470 -15.8374 -15.8374 -15.7844 -15.7844 -15.7831 -15.7831 -13.7342 -13.7342 -13.7331 -13.7331 -6.2336 -6.2336 -6.0520 -6.0520 -5.6389 -5.6389 -5.6121 -5.6121 -5.5474 -5.5474 -5.4781 -5.4781 -2.6993 -2.6993 -2.6889 -2.6889 -2.3565 -2.3565 -2.3432 -2.3432 -2.2480 -2.2480 -2.2160 -2.2160 -1.7290 -1.7290 -1.7186 -1.7186 -1.6548 -1.6548 -1.6378 -1.6378 -1.6007 -1.6007 -1.5266 -1.5266 -1.3022 -1.3022 -1.2228 -1.2228 -1.0365 -1.0365 -1.0200 -1.0200 1.4126 1.4126 1.9740 1.9740 2.9554 2.9554 3.0624 3.0624 3.3463 3.3463 3.6639 3.6639 3.7160 3.7160 3.9821 3.9821 4.0500 4.0500 4.1443 4.1443 4.2567 4.2567 4.5023 4.5023 4.5404 4.5404 4.6251 4.6251 4.9373 4.9373 5.0373 5.0373 5.1310 5.1310 5.3478 5.3478 8.4681 8.4681 8.7898 8.7898 8.8453 8.8453 9.2864 9.2864 9.3589 9.3589 9.8039 9.8039 9.8237 9.8237 9.8444 9.8444 10.1634 10.1634 10.4438 10.4439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 1.0928 0.2467 ( 30207 PWs) bands (ev): -36.2498 -36.2498 -36.2497 -36.2497 -17.2472 -17.2472 -17.2454 -17.2454 -15.8446 -15.8446 -15.8398 -15.8398 -15.7841 -15.7841 -15.7835 -15.7835 -13.7339 -13.7339 -13.7333 -13.7333 -6.1895 -6.1895 -6.0987 -6.0987 -5.6393 -5.6393 -5.6280 -5.6280 -5.5205 -5.5205 -5.4882 -5.4882 -2.6981 -2.6981 -2.6928 -2.6928 -2.3513 -2.3513 -2.3402 -2.3402 -2.2441 -2.2441 -2.2221 -2.2221 -1.7269 -1.7269 -1.7207 -1.7207 -1.6556 -1.6556 -1.6386 -1.6386 -1.5940 -1.5940 -1.5283 -1.5283 -1.3075 -1.3075 -1.2272 -1.2272 -1.0335 -1.0335 -1.0212 -1.0212 1.5273 1.5273 1.8032 1.8032 2.9857 2.9857 3.0411 3.0411 3.4911 3.4911 3.5993 3.5993 3.8734 3.8734 3.9526 3.9526 4.0891 4.0891 4.1656 4.1656 4.2752 4.2752 4.3687 4.3687 4.4317 4.4317 4.5286 4.5286 5.0135 5.0135 5.0778 5.0778 5.1625 5.1625 5.2588 5.2588 8.6262 8.6262 8.7246 8.7246 8.8707 8.8707 8.9238 8.9238 9.5114 9.5114 9.7735 9.7735 9.8256 9.8256 9.8437 9.8437 10.3010 10.3010 10.3513 10.3513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 1.4929-0.0000 ( 30248 PWs) bands (ev): -36.2513 -36.2513 -36.2512 -36.2512 -17.2398 -17.2398 -17.2357 -17.2357 -15.8414 -15.8414 -15.8304 -15.8304 -15.7663 -15.7663 -15.7653 -15.7653 -13.7744 -13.7744 -13.7716 -13.7716 -6.3823 -6.3823 -6.1373 -6.1373 -5.7162 -5.7162 -5.6508 -5.6508 -5.5961 -5.5961 -5.5360 -5.5360 -2.6009 -2.6009 -2.5729 -2.5729 -2.3941 -2.3941 -2.3500 -2.3500 -2.2725 -2.2725 -2.2387 -2.2387 -1.7614 -1.7614 -1.7440 -1.7440 -1.6874 -1.6874 -1.6555 -1.6555 -1.6060 -1.6060 -1.5997 -1.5997 -1.0930 -1.0930 -1.0659 -1.0659 -1.0581 -1.0581 -1.0255 -1.0255 2.0729 2.0729 2.1166 2.1166 2.9022 2.9022 3.2715 3.2715 3.3235 3.3235 3.6333 3.6333 3.8977 3.8977 3.9599 3.9599 4.3074 4.3074 4.3998 4.3998 4.6090 4.6090 4.7287 4.7287 4.8332 4.8332 4.9344 4.9344 5.0171 5.0171 5.1613 5.1613 5.4441 5.4441 5.6052 5.6052 8.7884 8.7884 8.9156 8.9156 9.0385 9.0385 9.0824 9.0824 9.2401 9.2401 9.4232 9.4232 9.5225 9.5225 9.5682 9.5682 10.3419 10.3419 10.3633 10.3634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 1.4929 0.2467 ( 30282 PWs) bands (ev): -36.2513 -36.2513 -36.2513 -36.2513 -17.2387 -17.2387 -17.2367 -17.2367 -15.8387 -15.8387 -15.8332 -15.8332 -15.7661 -15.7661 -15.7656 -15.7656 -13.7737 -13.7737 -13.7723 -13.7723 -6.3261 -6.3261 -6.2043 -6.2043 -5.7107 -5.7107 -5.6860 -5.6860 -5.5573 -5.5573 -5.5358 -5.5358 -2.5998 -2.5998 -2.5772 -2.5772 -2.3940 -2.3940 -2.3391 -2.3391 -2.2641 -2.2641 -2.2465 -2.2465 -1.7571 -1.7571 -1.7474 -1.7474 -1.6836 -1.6836 -1.6532 -1.6532 -1.6139 -1.6139 -1.5995 -1.5995 -1.1086 -1.1086 -1.0720 -1.0720 -1.0454 -1.0454 -1.0295 -1.0295 2.0801 2.0801 2.1201 2.1201 2.9833 2.9833 3.1330 3.1330 3.3918 3.3918 3.5647 3.5647 4.0396 4.0396 4.1531 4.1531 4.3139 4.3139 4.3286 4.3286 4.5210 4.5210 4.6245 4.6245 4.7412 4.7412 4.8986 4.8986 5.0054 5.0054 5.2137 5.2137 5.4856 5.4856 5.5649 5.5649 8.8290 8.8290 8.9816 8.9816 9.0170 9.0170 9.1414 9.1414 9.2046 9.2046 9.2376 9.2376 9.5578 9.5578 9.6276 9.6276 10.2749 10.2749 10.3681 10.3681 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1072 0.0000 ( 30260 PWs) bands (ev): -36.2523 -36.2523 -36.2522 -36.2522 -17.2349 -17.2349 -17.2306 -17.2306 -15.8427 -15.8427 -15.8317 -15.8317 -15.7491 -15.7491 -15.7483 -15.7483 -13.7987 -13.7987 -13.7952 -13.7952 -6.4752 -6.4752 -6.1902 -6.1902 -5.7755 -5.7755 -5.7642 -5.7642 -5.5696 -5.5696 -5.5172 -5.5172 -2.5371 -2.5371 -2.5112 -2.5112 -2.3984 -2.3984 -2.3657 -2.3657 -2.2990 -2.2990 -2.2551 -2.2551 -1.7840 -1.7840 -1.7721 -1.7721 -1.6911 -1.6911 -1.6631 -1.6631 -1.6242 -1.6242 -1.6084 -1.6084 -1.1067 -1.1067 -1.0919 -1.0919 -0.8955 -0.8955 -0.8825 -0.8825 1.9720 1.9720 2.3070 2.3070 2.7939 2.7939 3.1418 3.1418 3.4891 3.4891 3.7564 3.7564 4.2598 4.2598 4.4781 4.4781 4.5524 4.5524 4.6176 4.6176 4.7233 4.7233 4.8141 4.8141 5.0120 5.0120 5.1039 5.1039 5.2401 5.2401 5.5068 5.5068 5.6613 5.6613 5.8834 5.8834 8.1521 8.1521 8.4848 8.4848 8.6690 8.6690 8.9316 8.9316 8.9522 8.9522 9.3698 9.3698 9.4237 9.4237 9.6415 9.6415 9.7092 9.7092 9.9319 9.9319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1072 0.2467 ( 30294 PWs) bands (ev): -36.2523 -36.2523 -36.2522 -36.2522 -17.2338 -17.2338 -17.2317 -17.2317 -15.8400 -15.8400 -15.8345 -15.8345 -15.7489 -15.7489 -15.7485 -15.7485 -13.7978 -13.7978 -13.7961 -13.7961 -6.4126 -6.4126 -6.2722 -6.2722 -5.7733 -5.7733 -5.7672 -5.7672 -5.5461 -5.5461 -5.5217 -5.5217 -2.5328 -2.5328 -2.5200 -2.5200 -2.3877 -2.3877 -2.3721 -2.3721 -2.2824 -2.2824 -2.2600 -2.2600 -1.7805 -1.7805 -1.7747 -1.7747 -1.6807 -1.6807 -1.6657 -1.6657 -1.6303 -1.6303 -1.6176 -1.6176 -1.1083 -1.1083 -1.0996 -1.0996 -0.8948 -0.8948 -0.8871 -0.8871 2.0467 2.0467 2.2063 2.2063 2.8786 2.8786 3.0214 3.0214 3.6824 3.6824 3.8769 3.8769 4.2959 4.2959 4.3875 4.3875 4.4183 4.4183 4.5965 4.5965 4.6705 4.6705 4.7708 4.7708 4.9970 4.9970 5.1962 5.1962 5.3426 5.3426 5.4132 5.4132 5.6135 5.6135 5.7549 5.7549 8.2341 8.2341 8.3866 8.3866 8.8566 8.8566 8.9897 8.9897 9.1234 9.1234 9.3090 9.3090 9.4514 9.4514 9.5094 9.5094 9.8225 9.8225 10.0446 10.0446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2928-0.0000 ( 30286 PWs) bands (ev): -36.2513 -36.2513 -36.2512 -36.2512 -17.2398 -17.2398 -17.2357 -17.2357 -15.8414 -15.8414 -15.8304 -15.8304 -15.7663 -15.7663 -15.7653 -15.7653 -13.7745 -13.7745 -13.7716 -13.7716 -6.3772 -6.3772 -6.1357 -6.1357 -5.7213 -5.7213 -5.6732 -5.6732 -5.5952 -5.5952 -5.5121 -5.5121 -2.5924 -2.5924 -2.5702 -2.5702 -2.3964 -2.3964 -2.3513 -2.3513 -2.2703 -2.2703 -2.2450 -2.2450 -1.7578 -1.7578 -1.7422 -1.7422 -1.6857 -1.6857 -1.6544 -1.6544 -1.6120 -1.6120 -1.5932 -1.5932 -1.1126 -1.1126 -1.0782 -1.0782 -1.0622 -1.0622 -1.0408 -1.0408 2.0501 2.0501 2.1246 2.1246 2.8998 2.8998 3.2991 3.2991 3.3863 3.3863 3.7093 3.7093 3.8690 3.8690 3.9561 3.9561 4.3333 4.3333 4.4389 4.4389 4.6158 4.6158 4.7124 4.7124 4.7836 4.7836 4.9246 4.9246 4.9827 4.9827 5.0942 5.0942 5.5042 5.5042 5.6535 5.6535 8.8164 8.8164 8.8926 8.8926 9.0710 9.0710 9.0922 9.0922 9.2246 9.2246 9.2838 9.2838 9.4870 9.4870 9.6368 9.6368 10.2550 10.2550 10.4251 10.4254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2928 0.2467 ( 30263 PWs) bands (ev): -36.2513 -36.2513 -36.2513 -36.2513 -17.2387 -17.2387 -17.2367 -17.2367 -15.8387 -15.8387 -15.8332 -15.8332 -15.7661 -15.7661 -15.7656 -15.7656 -13.7738 -13.7738 -13.7723 -13.7723 -6.3218 -6.3218 -6.2017 -6.2017 -5.7185 -5.7185 -5.6999 -5.6999 -5.5548 -5.5548 -5.5196 -5.5196 -2.5917 -2.5917 -2.5754 -2.5754 -2.3962 -2.3962 -2.3423 -2.3423 -2.2647 -2.2647 -2.2481 -2.2481 -1.7522 -1.7522 -1.7449 -1.7449 -1.6817 -1.6817 -1.6519 -1.6519 -1.6203 -1.6203 -1.5991 -1.5991 -1.1183 -1.1183 -1.0823 -1.0823 -1.0572 -1.0572 -1.0411 -1.0411 2.0678 2.0678 2.1252 2.1252 2.9746 2.9746 3.1242 3.1242 3.4631 3.4631 3.6479 3.6479 4.0055 4.0055 4.1552 4.1552 4.3168 4.3168 4.3456 4.3456 4.4981 4.4981 4.5874 4.5874 4.7517 4.7517 4.8807 4.8807 5.0363 5.0363 5.2399 5.2399 5.4860 5.4860 5.5923 5.5923 8.7793 8.7793 8.9271 8.9271 9.0613 9.0613 9.1317 9.1317 9.1792 9.1792 9.2713 9.2713 9.4875 9.4875 9.6512 9.6512 10.2444 10.2444 10.4393 10.4393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.6156 ev ! total energy = -572.76449167 Ry Harris-Foulkes estimate = -572.76449167 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -232.07355187 Ry hartree contribution = 161.58277798 Ry xc contribution = -133.32096638 Ry ewald contribution = -368.95275140 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CsYCdSe3.save init_run : 12.79s CPU 13.19s WALL ( 1 calls) electrons : 382.27s CPU 387.62s WALL ( 1 calls) Called by init_run: wfcinit : 10.95s CPU 11.10s WALL ( 1 calls) potinit : 0.24s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 316.05s CPU 317.77s WALL ( 11 calls) sum_band : 61.00s CPU 62.85s WALL ( 11 calls) v_of_rho : 0.44s CPU 0.48s WALL ( 11 calls) v_h : 0.04s CPU 0.04s WALL ( 11 calls) v_xc : 0.41s CPU 0.44s WALL ( 11 calls) newd : 4.62s CPU 6.42s WALL ( 11 calls) mix_rho : 0.28s CPU 0.28s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.01s CPU 1.00s WALL ( 598 calls) cegterg : 301.61s CPU 303.22s WALL ( 286 calls) Called by sum_band: sum_band:bec : 1.71s CPU 1.77s WALL ( 286 calls) addusdens : 2.41s CPU 3.89s WALL ( 11 calls) Called by *egterg: h_psi : 224.76s CPU 226.39s WALL ( 1497 calls) s_psi : 11.17s CPU 11.05s WALL ( 1497 calls) g_psi : 0.34s CPU 0.33s WALL ( 1185 calls) cdiaghg : 38.92s CPU 39.06s WALL ( 1445 calls) cegterg:over : 13.00s CPU 12.99s WALL ( 1185 calls) cegterg:upda : 11.57s CPU 11.56s WALL ( 1185 calls) cegterg:last : 4.21s CPU 4.26s WALL ( 299 calls) cdiaghg:chol : 1.81s CPU 1.83s WALL ( 1445 calls) cdiaghg:inve : 1.27s CPU 1.37s WALL ( 1445 calls) cdiaghg:para : 2.69s CPU 2.75s WALL ( 2890 calls) Called by h_psi: h_psi:vloc : 196.36s CPU 197.82s WALL ( 1497 calls) h_psi:vnl : 27.73s CPU 27.83s WALL ( 1497 calls) add_vuspsi : 14.46s CPU 14.54s WALL ( 1497 calls) General routines calbec : 17.78s CPU 17.79s WALL ( 1783 calls) fft : 1.10s CPU 1.20s WALL ( 335 calls) ffts : 0.08s CPU 0.08s WALL ( 88 calls) fftw : 214.82s CPU 216.03s WALL ( 463600 calls) interpolate : 0.34s CPU 0.37s WALL ( 88 calls) Parallel routines fft_scatter : 81.73s CPU 81.73s WALL ( 464023 calls) PWSCF : 6m51.62s CPU 7m 4.19s WALL This run was terminated on: 6: 4:31 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=