Program PWSCF v.5.1.1 starts on 28Nov2015 at 21: 6:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 142 35 10 10932 1349 222 Max 143 36 11 10937 1384 229 Sum 6825 1705 519 524835 65685 10861 bravais-lattice index = 14 lattice parameter (alat) = 16.5151 a.u. unit-cell volume = 1924.2949 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.515147 celldm(2)= 1.000000 celldm(3)= 0.868305 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.870604 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.870604 0.491985 0.000000 ) a(3) = ( 0.000000 0.000000 0.868305 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.769573 -0.000000 ) b(2) = ( 0.000000 2.032582 -0.000000 ) b(3) = ( 0.000000 0.000000 1.151669 ) PseudoPot. # 1 for Cd read from file: /home/autes/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 As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sr read from file: /home/autes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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) As 5.00 74.92160 As( 1.00) Sr 10.00 87.62000 Sr( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 ) ( 0.4341525 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 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 0.3838897), wk = 0.0266667 k( 3) = ( 0.0000000 0.4065164 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.4065164 0.3838897), wk = 0.0533333 k( 5) = ( 0.0000000 0.8130327 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.8130327 0.3838897), wk = 0.0533333 k( 7) = ( 0.2000000 0.3539146 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.3539146 0.3838897), wk = 0.0533333 k( 9) = ( 0.2000000 0.7604310 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.7604310 0.3838897), wk = 0.0533333 k( 11) = ( 0.2000000 1.1669473 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 1.1669473 0.3838897), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4591181 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4591181 0.3838897), wk = 0.0533333 k( 15) = ( 0.2000000 -0.0526018 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.0526018 0.3838897), wk = 0.0533333 k( 17) = ( 0.4000000 0.7078292 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.7078292 0.3838897), wk = 0.0533333 k( 19) = ( 0.4000000 1.1143456 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 1.1143456 0.3838897), wk = 0.0533333 k( 21) = ( 0.4000000 1.5208619 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 1.5208619 0.3838897), wk = 0.0533333 k( 23) = ( 0.4000000 -0.1052035 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.1052035 0.3838897), wk = 0.0533333 k( 25) = ( 0.4000000 0.3013129 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 0.3013129 0.3838897), 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: 524835 G-vectors FFT dimensions: ( 135, 135, 120) Smooth grid: 65685 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 356, 100) NL pseudopotentials 0.71 Mb ( 178, 260) Each V/rho on FFT grid 0.83 Mb ( 54675) Each G-vector array 0.08 Mb ( 10934) G-vector shells 0.04 Mb ( 5467) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.17 Mb ( 356, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 0.79 Mb ( 260, 2, 100) Arrays for rho mixing 6.67 Mb ( 54675, 8) Initial potential from superposition of free atoms starting charge 83.96096, renormalised to 84.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 66.4 secs per-process dynamical memory: 100.8 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.37E-04, avg # of iterations = 4.8 total cpu time spent up to now is 188.6 secs total energy = -564.04282573 Ry Harris-Foulkes estimate = -564.15440066 Ry estimated scf accuracy < 0.35172608 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.19E-04, avg # of iterations = 3.9 total cpu time spent up to now is 239.6 secs total energy = -564.06854483 Ry Harris-Foulkes estimate = -564.07951049 Ry estimated scf accuracy < 0.05982649 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.12E-05, avg # of iterations = 6.4 total cpu time spent up to now is 307.2 secs total energy = -564.07713259 Ry Harris-Foulkes estimate = -564.07740894 Ry estimated scf accuracy < 0.01320557 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.57E-05, avg # of iterations = 4.3 total cpu time spent up to now is 357.3 secs total energy = -564.07839787 Ry Harris-Foulkes estimate = -564.07790918 Ry estimated scf accuracy < 0.00444992 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.30E-06, avg # of iterations = 3.9 total cpu time spent up to now is 407.1 secs total energy = -564.07876774 Ry Harris-Foulkes estimate = -564.07875516 Ry estimated scf accuracy < 0.00014352 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 5.4 total cpu time spent up to now is 472.0 secs total energy = -564.07881453 Ry Harris-Foulkes estimate = -564.07880985 Ry estimated scf accuracy < 0.00003955 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.71E-08, avg # of iterations = 2.0 total cpu time spent up to now is 518.1 secs total energy = -564.07882063 Ry Harris-Foulkes estimate = -564.07881986 Ry estimated scf accuracy < 0.00000716 Ry iteration # 8 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.53E-09, avg # of iterations = 3.0 total cpu time spent up to now is 569.9 secs total energy = -564.07882307 Ry Harris-Foulkes estimate = -564.07882214 Ry estimated scf accuracy < 0.00000088 Ry iteration # 9 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 3.1 total cpu time spent up to now is 619.8 secs total energy = -564.07882360 Ry Harris-Foulkes estimate = -564.07882323 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.90E-10, avg # of iterations = 3.0 total cpu time spent up to now is 674.4 secs total energy = -564.07882381 Ry Harris-Foulkes estimate = -564.07882363 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.82E-11, avg # of iterations = 3.0 total cpu time spent up to now is 723.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8233 PWs) bands (ev): -27.8333 -27.8333 -27.8301 -27.8301 -27.4749 -27.4749 -27.4606 -27.4606 -10.6711 -10.6711 -10.6493 -10.6493 -10.3769 -10.3769 -10.3103 -10.3103 -9.5779 -9.5779 -9.5450 -9.5450 -9.4954 -9.4954 -9.4753 -9.4753 -9.3078 -9.3078 -9.2069 -9.2069 -9.1714 -9.1714 -9.1178 -9.1178 -3.0537 -3.0537 -2.6851 -2.6851 -2.5638 -2.5638 -2.3682 -2.3682 -1.5432 -1.5432 -1.4500 -1.4500 -1.3749 -1.3749 -1.2108 -1.2108 -0.8828 -0.8828 -0.8464 -0.8464 -0.8183 -0.8183 -0.6587 -0.6587 -0.5614 -0.5614 -0.4538 -0.4538 3.1196 3.1196 3.9085 3.9085 4.7884 4.7884 5.1479 5.1479 5.9628 5.9628 6.0040 6.0040 6.2043 6.2043 6.4480 6.4480 6.6564 6.6564 7.0709 7.0709 7.2564 7.2564 7.3912 7.3912 7.9344 7.9344 8.8585 8.8585 9.1162 9.1162 9.1386 9.1386 9.6984 9.6984 10.0690 10.0691 10.1534 10.1535 10.2354 10.2355 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 0.0000 0.0000 0.0000 0.0000 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 0.3839 ( 8251 PWs) bands (ev): -27.8325 -27.8325 -27.8309 -27.8309 -27.4713 -27.4713 -27.4642 -27.4642 -10.6657 -10.6657 -10.6548 -10.6548 -10.3593 -10.3593 -10.3259 -10.3259 -9.5696 -9.5696 -9.5528 -9.5528 -9.4912 -9.4912 -9.4795 -9.4795 -9.2751 -9.2751 -9.2161 -9.2161 -9.1740 -9.1740 -9.1461 -9.1461 -2.9348 -2.9348 -2.7486 -2.7486 -2.5203 -2.5203 -2.4202 -2.4202 -1.5268 -1.5268 -1.4808 -1.4808 -1.3398 -1.3398 -1.2585 -1.2585 -0.8757 -0.8757 -0.8593 -0.8593 -0.7891 -0.7891 -0.7120 -0.7120 -0.5473 -0.5473 -0.5019 -0.5019 3.2665 3.2665 3.5758 3.5758 5.0012 5.0012 5.4725 5.4725 5.9827 5.9827 6.0284 6.0284 6.1505 6.1505 6.2875 6.2875 6.6977 6.6977 6.8437 6.8437 7.0250 7.0250 7.1918 7.1918 8.6133 8.6133 8.6633 8.6633 9.0832 9.0832 9.2914 9.2914 9.8013 9.8013 9.8111 9.8111 10.4042 10.4043 10.4501 10.4501 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 0.0000 0.0000 0.0000 0.0000 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 0.4065-0.0000 ( 8223 PWs) bands (ev): -27.8319 -27.8319 -27.8293 -27.8293 -27.4736 -27.4736 -27.4595 -27.4595 -10.6789 -10.6698 -10.6573 -10.6553 -10.3799 -10.3785 -10.3222 -10.3207 -9.5716 -9.5663 -9.5440 -9.5418 -9.5190 -9.5123 -9.5002 -9.4992 -9.3023 -9.3003 -9.2298 -9.2245 -9.1958 -9.1916 -9.1270 -9.1257 -2.8970 -2.8919 -2.6876 -2.6578 -2.5119 -2.5051 -2.4070 -2.3966 -1.5297 -1.5114 -1.5026 -1.4524 -1.3063 -1.2536 -1.2249 -1.2117 -0.8864 -0.8594 -0.8302 -0.8250 -0.8117 -0.8032 -0.6258 -0.6041 -0.5418 -0.5193 -0.4462 -0.4207 3.1161 3.1230 4.0863 4.0996 4.7428 4.7722 4.8914 4.8989 5.4627 5.5029 5.6750 5.7238 5.9454 5.9678 6.0133 6.0637 6.1882 6.2423 6.5382 6.5467 6.7400 6.7534 6.9075 6.9202 8.8303 8.8493 9.1110 9.1256 9.7930 9.8021 9.8322 9.8487 10.0253 10.0327 10.2427 10.2677 10.4391 10.4695 10.5282 10.5472 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 0.0000 0.0000 0.0000 0.0000 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 0.4065 0.3839 ( 8232 PWs) bands (ev): -27.8312 -27.8312 -27.8300 -27.8300 -27.4701 -27.4701 -27.4630 -27.4630 -10.6732 -10.6669 -10.6612 -10.6605 -10.3646 -10.3632 -10.3352 -10.3338 -9.5659 -9.5632 -9.5518 -9.5454 -9.5174 -9.5096 -9.5026 -9.4980 -9.2741 -9.2718 -9.2260 -9.2193 -9.2031 -9.1977 -9.1591 -9.1584 -2.8265 -2.8138 -2.7186 -2.6928 -2.4852 -2.4808 -2.4323 -2.4197 -1.5277 -1.5230 -1.4652 -1.4382 -1.3239 -1.2917 -1.2297 -1.2210 -0.8783 -0.8660 -0.8228 -0.8200 -0.7861 -0.7830 -0.6888 -0.6783 -0.5435 -0.5263 -0.4564 -0.4416 3.2930 3.2954 3.6891 3.7024 4.9939 5.0012 5.1171 5.1222 5.3302 5.3468 5.5917 5.6107 5.9985 6.0322 6.1307 6.1581 6.2491 6.2900 6.3661 6.4100 6.6708 6.7066 6.7727 6.8173 9.0428 9.0637 9.2287 9.2396 9.6496 9.6572 9.8455 9.8661 10.0403 10.0647 10.3573 10.3874 10.4550 10.4750 10.6297 10.6517 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 0.0000 0.0000 0.0000 0.0000 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 0.8130-0.0000 ( 8215 PWs) bands (ev): -27.8293 -27.8293 -27.8283 -27.8283 -27.4716 -27.4716 -27.4576 -27.4576 -10.6839 -10.6753 -10.6719 -10.6677 -10.3844 -10.3834 -10.3417 -10.3406 -9.5718 -9.5593 -9.5494 -9.5457 -9.5426 -9.5323 -9.5309 -9.5237 -9.2986 -9.2966 -9.2615 -9.2593 -9.2260 -9.2252 -9.1304 -9.1295 -2.7068 -2.7033 -2.6685 -2.6585 -2.4671 -2.4604 -2.3436 -2.3407 -1.4931 -1.4909 -1.3778 -1.3759 -1.2916 -1.2663 -1.1875 -1.1735 -0.8310 -0.8174 -0.7955 -0.7912 -0.7695 -0.7262 -0.5509 -0.5097 -0.5061 -0.4927 -0.3953 -0.3874 2.7065 2.7092 3.5481 3.5591 4.5070 4.5176 4.9584 4.9792 5.3364 5.3464 5.5816 5.5967 5.7261 5.7716 5.9204 5.9436 5.9883 6.0039 6.1407 6.1903 6.4152 6.4690 6.5978 6.6916 8.9257 8.9376 9.3452 9.3658 9.4980 9.5087 9.8256 9.8407 9.9797 9.9983 10.2067 10.2228 10.3496 10.3808 10.6908 10.7123 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 0.0000 0.0000 0.0000 0.0000 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 0.8130 0.3839 ( 8201 PWs) bands (ev): -27.8291 -27.8291 -27.8286 -27.8286 -27.4681 -27.4681 -27.4611 -27.4611 -10.6802 -10.6747 -10.6734 -10.6716 -10.3725 -10.3713 -10.3509 -10.3496 -9.5712 -9.5652 -9.5591 -9.5530 -9.5363 -9.5317 -9.5220 -9.5175 -9.2826 -9.2817 -9.2470 -9.2442 -9.2283 -9.2248 -9.1652 -9.1637 -2.6939 -2.6909 -2.6651 -2.6572 -2.4357 -2.4329 -2.3739 -2.3722 -1.4649 -1.4634 -1.4040 -1.3989 -1.2757 -1.2540 -1.1961 -1.1850 -0.8200 -0.8125 -0.8028 -0.8004 -0.7228 -0.7003 -0.5952 -0.5833 -0.5072 -0.4983 -0.3978 -0.3929 2.8934 2.8993 3.2958 3.3051 4.6901 4.7002 4.9696 4.9859 5.2411 5.2829 5.5480 5.5875 5.7048 5.7244 5.8835 5.9052 6.0189 6.0481 6.1196 6.1409 6.3668 6.4071 6.4635 6.5169 9.1203 9.1350 9.3839 9.3906 9.7416 9.7521 9.9110 9.9210 10.0968 10.1112 10.1916 10.2111 10.4349 10.4649 10.5628 10.5940 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 0.0000 0.0000 0.0000 0.0000 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 0.3539-0.0000 ( 8223 PWs) bands (ev): -27.8319 -27.8319 -27.8293 -27.8293 -27.4736 -27.4736 -27.4595 -27.4595 -10.6789 -10.6698 -10.6573 -10.6553 -10.3799 -10.3785 -10.3222 -10.3207 -9.5716 -9.5663 -9.5440 -9.5418 -9.5190 -9.5123 -9.5002 -9.4992 -9.3023 -9.3003 -9.2298 -9.2245 -9.1958 -9.1916 -9.1270 -9.1257 -2.8970 -2.8919 -2.6876 -2.6578 -2.5119 -2.5051 -2.4070 -2.3966 -1.5297 -1.5114 -1.5026 -1.4524 -1.3063 -1.2536 -1.2249 -1.2117 -0.8864 -0.8594 -0.8302 -0.8250 -0.8117 -0.8032 -0.6258 -0.6041 -0.5418 -0.5193 -0.4462 -0.4207 3.1161 3.1230 4.0863 4.0996 4.7428 4.7722 4.8914 4.8989 5.4627 5.5029 5.6750 5.7238 5.9454 5.9678 6.0133 6.0637 6.1882 6.2423 6.5382 6.5467 6.7400 6.7534 6.9075 6.9202 8.8303 8.8493 9.1110 9.1256 9.7930 9.8021 9.8322 9.8487 10.0253 10.0327 10.2427 10.2677 10.4391 10.4695 10.5282 10.5473 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 0.0000 0.0000 0.0000 0.0000 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 0.3539 0.3839 ( 8232 PWs) bands (ev): -27.8312 -27.8312 -27.8300 -27.8300 -27.4701 -27.4701 -27.4630 -27.4630 -10.6732 -10.6669 -10.6612 -10.6605 -10.3646 -10.3632 -10.3352 -10.3338 -9.5659 -9.5632 -9.5518 -9.5454 -9.5174 -9.5096 -9.5026 -9.4980 -9.2741 -9.2718 -9.2260 -9.2193 -9.2031 -9.1977 -9.1591 -9.1584 -2.8265 -2.8138 -2.7186 -2.6928 -2.4852 -2.4808 -2.4323 -2.4197 -1.5277 -1.5230 -1.4652 -1.4382 -1.3239 -1.2917 -1.2297 -1.2210 -0.8783 -0.8660 -0.8228 -0.8200 -0.7861 -0.7830 -0.6888 -0.6783 -0.5435 -0.5263 -0.4564 -0.4416 3.2930 3.2954 3.6891 3.7024 4.9939 5.0012 5.1171 5.1222 5.3302 5.3468 5.5917 5.6107 5.9985 6.0322 6.1307 6.1581 6.2491 6.2900 6.3661 6.4100 6.6708 6.7066 6.7727 6.8173 9.0428 9.0637 9.2287 9.2396 9.6496 9.6572 9.8455 9.8661 10.0403 10.0647 10.3573 10.3874 10.4550 10.4751 10.6296 10.6516 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 0.0000 0.0000 0.0000 0.0000 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 0.7604-0.0000 ( 8217 PWs) bands (ev): -27.8294 -27.8294 -27.8283 -27.8283 -27.4716 -27.4716 -27.4577 -27.4576 -10.6829 -10.6756 -10.6717 -10.6688 -10.3846 -10.3831 -10.3413 -10.3410 -9.5720 -9.5583 -9.5497 -9.5444 -9.5413 -9.5339 -9.5330 -9.5240 -9.2993 -9.2965 -9.2605 -9.2596 -9.2264 -9.2247 -9.1304 -9.1286 -2.7068 -2.7062 -2.6666 -2.6579 -2.4678 -2.4568 -2.3451 -2.3446 -1.4949 -1.4900 -1.3790 -1.3774 -1.2906 -1.2652 -1.1808 -1.1791 -0.8298 -0.8195 -0.7951 -0.7928 -0.7682 -0.7273 -0.5468 -0.5123 -0.5021 -0.5016 -0.3929 -0.3861 2.7270 2.7285 3.5636 3.5717 4.5728 4.5778 4.8990 4.9370 5.2048 5.2295 5.5448 5.5574 5.7609 5.8088 5.8849 5.9138 5.9803 6.0052 6.1550 6.2221 6.4816 6.4865 6.6460 6.6879 8.9913 9.0061 9.3038 9.3040 9.5559 9.5587 9.9082 9.9229 10.0372 10.0381 10.2865 10.3273 10.4237 10.4305 10.5925 10.6025 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 0.0000 0.0000 0.0000 0.0000 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 0.7604 0.3839 ( 8210 PWs) bands (ev): -27.8291 -27.8291 -27.8286 -27.8286 -27.4681 -27.4681 -27.4611 -27.4611 -10.6798 -10.6747 -10.6737 -10.6718 -10.3724 -10.3713 -10.3505 -10.3500 -9.5709 -9.5657 -9.5594 -9.5525 -9.5356 -9.5333 -9.5217 -9.5173 -9.2821 -9.2816 -9.2471 -9.2437 -9.2284 -9.2249 -9.1653 -9.1633 -2.6940 -2.6917 -2.6637 -2.6560 -2.4362 -2.4321 -2.3752 -2.3749 -1.4657 -1.4634 -1.4053 -1.4001 -1.2748 -1.2543 -1.1920 -1.1876 -0.8195 -0.8141 -0.8020 -0.8004 -0.7251 -0.7010 -0.5948 -0.5835 -0.5085 -0.4991 -0.3962 -0.3925 2.9137 2.9170 3.3152 3.3216 4.8298 4.8354 4.9355 4.9703 5.0739 5.0859 5.4695 5.5072 5.6713 5.6734 5.8934 5.9285 6.0048 6.0385 6.1336 6.1391 6.4352 6.4519 6.5512 6.5703 9.0479 9.0505 9.3332 9.3550 9.9145 9.9250 9.9844 9.9914 10.1813 10.1954 10.2260 10.2305 10.5251 10.5319 10.5578 10.5591 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 0.0000 0.0000 0.0000 0.0000 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 1.1669-0.0000 ( 8201 PWs) bands (ev): -27.8293 -27.8293 -27.8284 -27.8284 -27.4716 -27.4716 -27.4576 -27.4576 -10.6851 -10.6746 -10.6726 -10.6661 -10.3840 -10.3838 -10.3423 -10.3402 -9.5715 -9.5605 -9.5504 -9.5489 -9.5407 -9.5308 -9.5286 -9.5231 -9.2976 -9.2968 -9.2631 -9.2589 -9.2263 -9.2253 -9.1310 -9.1303 -2.7039 -2.7013 -2.6711 -2.6599 -2.4671 -2.4649 -2.3406 -2.3354 -1.4922 -1.4902 -1.3780 -1.3710 -1.2935 -1.2680 -1.1934 -1.1695 -0.8327 -0.8142 -0.7962 -0.7887 -0.7717 -0.7241 -0.5571 -0.5076 -0.4999 -0.4900 -0.3963 -0.3919 2.6757 2.6802 3.5156 3.5302 4.4616 4.4712 5.0364 5.0391 5.5027 5.5212 5.6580 5.6738 5.6862 5.7157 5.8704 5.8981 6.0020 6.0062 6.2158 6.2704 6.3521 6.3720 6.5518 6.6116 8.8098 8.8327 9.2703 9.2849 9.4145 9.4317 9.7448 9.7552 10.0904 10.1132 10.1571 10.1861 10.3192 10.3371 10.8730 10.9682 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 0.0000 0.0000 0.0000 0.0000 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 1.1669 0.3839 ( 8204 PWs) bands (ev): -27.8291 -27.8290 -27.8286 -27.8286 -27.4681 -27.4681 -27.4611 -27.4611 -10.6807 -10.6745 -10.6733 -10.6709 -10.3724 -10.3715 -10.3512 -10.3492 -9.5715 -9.5645 -9.5584 -9.5537 -9.5353 -9.5326 -9.5212 -9.5178 -9.2829 -9.2822 -9.2467 -9.2452 -9.2281 -9.2247 -9.1649 -9.1644 -2.6930 -2.6907 -2.6669 -2.6593 -2.4361 -2.4332 -2.3705 -2.3692 -1.4647 -1.4624 -1.4009 -1.3977 -1.2774 -1.2535 -1.2008 -1.1828 -0.8210 -0.8102 -0.8030 -0.8009 -0.7191 -0.6993 -0.5954 -0.5836 -0.5043 -0.4978 -0.3993 -0.3946 2.8640 2.8701 3.2644 3.2744 4.6261 4.6301 4.9469 4.9519 5.4925 5.5238 5.6024 5.6233 5.8229 5.8326 5.8825 5.9068 6.0077 6.0429 6.1110 6.1511 6.2978 6.3040 6.3747 6.4042 9.1692 9.1993 9.2665 9.2924 9.7150 9.7372 9.7897 9.8161 9.9992 10.0059 10.2066 10.2143 10.3260 10.3598 10.4330 10.4553 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4591 0.0000 ( 8234 PWs) bands (ev): -27.8318 -27.8318 -27.8294 -27.8294 -27.4736 -27.4736 -27.4595 -27.4595 -10.6805 -10.6717 -10.6549 -10.6529 -10.3798 -10.3786 -10.3229 -10.3207 -9.5738 -9.5688 -9.5393 -9.5374 -9.5201 -9.5158 -9.4984 -9.4974 -9.3000 -9.2987 -9.2334 -9.2272 -9.1959 -9.1925 -9.1280 -9.1274 -2.8467 -2.8412 -2.7102 -2.6863 -2.5329 -2.5238 -2.4037 -2.3929 -1.5281 -1.5104 -1.5001 -1.4522 -1.3237 -1.2676 -1.2245 -1.2053 -0.8868 -0.8608 -0.8313 -0.8201 -0.8110 -0.8015 -0.6508 -0.6384 -0.5419 -0.5133 -0.4396 -0.4128 3.1580 3.1612 4.1836 4.1998 4.8108 4.8264 4.9990 5.0107 5.2306 5.2548 5.6216 5.6578 5.9787 6.0059 6.1417 6.1770 6.1903 6.2388 6.2724 6.3156 6.5755 6.6226 6.8799 6.9451 9.0620 9.0737 9.3137 9.3326 9.6531 9.6738 9.7184 9.7356 9.9449 9.9623 10.1695 10.1915 10.3463 10.3667 10.6051 10.6109 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.4591 0.3839 ( 8223 PWs) bands (ev): -27.8312 -27.8312 -27.8300 -27.8300 -27.4701 -27.4701 -27.4630 -27.4630 -10.6737 -10.6677 -10.6598 -10.6591 -10.3647 -10.3633 -10.3357 -10.3337 -9.5655 -9.5640 -9.5483 -9.5435 -9.5174 -9.5114 -9.5022 -9.4989 -9.2749 -9.2721 -9.2280 -9.2214 -9.2028 -9.1983 -9.1586 -9.1582 -2.7964 -2.7853 -2.7210 -2.6993 -2.4975 -2.4952 -2.4316 -2.4227 -1.5265 -1.5225 -1.4612 -1.4343 -1.3355 -1.2960 -1.2347 -1.2216 -0.8783 -0.8667 -0.8246 -0.8180 -0.7843 -0.7780 -0.6956 -0.6755 -0.5602 -0.5377 -0.4729 -0.4517 3.3448 3.3498 3.7681 3.7823 4.9407 4.9499 5.0979 5.1196 5.3440 5.3616 5.7584 5.7789 5.8996 5.9057 6.1151 6.1677 6.1868 6.2290 6.3812 6.4431 6.4758 6.5247 6.6486 6.6953 9.1782 9.2035 9.3688 9.3989 9.6849 9.7195 9.8674 9.8979 10.0541 10.0750 10.2769 10.2941 10.4873 10.4959 10.6200 10.6317 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0526-0.0000 ( 8252 PWs) bands (ev): -27.8333 -27.8333 -27.8301 -27.8301 -27.4749 -27.4749 -27.4606 -27.4606 -10.6725 -10.6723 -10.6475 -10.6473 -10.3775 -10.3762 -10.3110 -10.3102 -9.5817 -9.5766 -9.5432 -9.5404 -9.4993 -9.4959 -9.4746 -9.4726 -9.3077 -9.3048 -9.2110 -9.2090 -9.1728 -9.1708 -9.1187 -9.1182 -3.0096 -3.0089 -2.7042 -2.7005 -2.5955 -2.5867 -2.3706 -2.3558 -1.5424 -1.5415 -1.4640 -1.4487 -1.3818 -1.3810 -1.2189 -1.1994 -0.8834 -0.8829 -0.8525 -0.8482 -0.8187 -0.8158 -0.6817 -0.6786 -0.5795 -0.5415 -0.4675 -0.4238 3.1787 3.1825 4.0692 4.0708 4.7884 4.8342 5.0301 5.0683 6.0139 6.0298 6.0783 6.0837 6.2513 6.2566 6.3253 6.3337 6.4517 6.4664 6.6079 6.6147 7.0419 7.0892 7.2577 7.2682 8.4138 8.4158 8.7875 8.7945 9.2859 9.3068 9.4770 9.4986 9.6829 9.7142 10.1139 10.1473 10.2400 10.2644 10.3023 10.3279 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0526 0.3839 ( 8241 PWs) bands (ev): -27.8325 -27.8325 -27.8309 -27.8309 -27.4713 -27.4713 -27.4642 -27.4642 -10.6663 -10.6661 -10.6537 -10.6537 -10.3597 -10.3591 -10.3263 -10.3260 -9.5711 -9.5682 -9.5518 -9.5498 -9.4938 -9.4905 -9.4796 -9.4791 -9.2771 -9.2733 -9.2196 -9.2173 -9.1747 -9.1736 -9.1458 -9.1453 -2.9061 -2.9010 -2.7534 -2.7468 -2.5400 -2.5394 -2.4284 -2.4142 -1.5291 -1.5228 -1.4905 -1.4756 -1.3500 -1.3415 -1.2688 -1.2499 -0.8768 -0.8761 -0.8628 -0.8600 -0.7896 -0.7861 -0.7197 -0.7056 -0.5701 -0.5604 -0.5272 -0.4920 3.3483 3.3496 3.7019 3.7034 5.0041 5.0092 5.4078 5.4132 5.8975 5.9209 6.0159 6.0180 6.0930 6.1052 6.3748 6.3790 6.4900 6.4941 6.7154 6.7199 6.8770 6.8900 7.0805 7.0823 8.6521 8.6701 8.9243 8.9404 9.1553 9.1633 9.4247 9.4378 9.7465 9.7530 10.0742 10.0809 10.4299 10.4345 10.5569 10.5630 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 0.0000 0.0000 0.0000 0.0000 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 0.7078-0.0000 ( 8215 PWs) bands (ev): -27.8293 -27.8293 -27.8283 -27.8283 -27.4716 -27.4716 -27.4576 -27.4576 -10.6839 -10.6753 -10.6719 -10.6677 -10.3844 -10.3834 -10.3417 -10.3406 -9.5718 -9.5593 -9.5494 -9.5457 -9.5426 -9.5323 -9.5309 -9.5237 -9.2986 -9.2966 -9.2615 -9.2593 -9.2260 -9.2252 -9.1304 -9.1295 -2.7068 -2.7033 -2.6685 -2.6585 -2.4671 -2.4604 -2.3436 -2.3407 -1.4931 -1.4909 -1.3778 -1.3759 -1.2916 -1.2663 -1.1875 -1.1735 -0.8310 -0.8174 -0.7955 -0.7912 -0.7695 -0.7262 -0.5509 -0.5097 -0.5061 -0.4927 -0.3953 -0.3874 2.7065 2.7092 3.5481 3.5591 4.5070 4.5176 4.9584 4.9792 5.3364 5.3464 5.5816 5.5967 5.7261 5.7716 5.9204 5.9436 5.9883 6.0039 6.1407 6.1903 6.4152 6.4690 6.5978 6.6916 8.9257 8.9376 9.3452 9.3658 9.4980 9.5087 9.8256 9.8407 9.9798 9.9983 10.2067 10.2228 10.3496 10.3808 10.6909 10.7123 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 0.0000 0.0000 0.0000 0.0000 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 0.7078 0.3839 ( 8201 PWs) bands (ev): -27.8291 -27.8291 -27.8286 -27.8286 -27.4681 -27.4681 -27.4611 -27.4611 -10.6802 -10.6747 -10.6734 -10.6716 -10.3725 -10.3713 -10.3509 -10.3496 -9.5712 -9.5652 -9.5591 -9.5530 -9.5363 -9.5317 -9.5220 -9.5175 -9.2826 -9.2817 -9.2470 -9.2442 -9.2283 -9.2248 -9.1652 -9.1637 -2.6939 -2.6909 -2.6651 -2.6572 -2.4357 -2.4329 -2.3739 -2.3722 -1.4649 -1.4634 -1.4040 -1.3989 -1.2757 -1.2540 -1.1961 -1.1850 -0.8200 -0.8125 -0.8028 -0.8004 -0.7228 -0.7003 -0.5952 -0.5833 -0.5072 -0.4983 -0.3978 -0.3929 2.8934 2.8993 3.2958 3.3051 4.6901 4.7002 4.9696 4.9859 5.2411 5.2829 5.5480 5.5875 5.7048 5.7244 5.8835 5.9052 6.0189 6.0481 6.1196 6.1409 6.3668 6.4071 6.4635 6.5169 9.1203 9.1350 9.3839 9.3906 9.7416 9.7521 9.9110 9.9210 10.0969 10.1112 10.1916 10.2111 10.4350 10.4649 10.5628 10.5940 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 0.0000 0.0000 0.0000 0.0000 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 1.1143-0.0000 ( 8201 PWs) bands (ev): -27.8293 -27.8293 -27.8284 -27.8284 -27.4716 -27.4716 -27.4576 -27.4576 -10.6851 -10.6746 -10.6726 -10.6661 -10.3840 -10.3838 -10.3423 -10.3402 -9.5715 -9.5605 -9.5504 -9.5489 -9.5407 -9.5308 -9.5286 -9.5231 -9.2976 -9.2968 -9.2631 -9.2589 -9.2263 -9.2253 -9.1310 -9.1303 -2.7039 -2.7013 -2.6711 -2.6599 -2.4671 -2.4649 -2.3406 -2.3354 -1.4922 -1.4902 -1.3780 -1.3710 -1.2935 -1.2680 -1.1934 -1.1695 -0.8327 -0.8142 -0.7962 -0.7887 -0.7717 -0.7241 -0.5571 -0.5076 -0.4999 -0.4900 -0.3963 -0.3919 2.6757 2.6802 3.5156 3.5302 4.4616 4.4712 5.0364 5.0391 5.5027 5.5212 5.6580 5.6738 5.6862 5.7157 5.8704 5.8981 6.0020 6.0062 6.2158 6.2704 6.3521 6.3720 6.5518 6.6116 8.8098 8.8327 9.2703 9.2849 9.4145 9.4317 9.7448 9.7552 10.0904 10.1132 10.1571 10.1861 10.3192 10.3371 10.8726 10.8909 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 0.0000 0.0000 0.0000 0.0000 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 1.1143 0.3839 ( 8204 PWs) bands (ev): -27.8291 -27.8290 -27.8286 -27.8286 -27.4681 -27.4681 -27.4611 -27.4611 -10.6807 -10.6745 -10.6733 -10.6709 -10.3724 -10.3715 -10.3512 -10.3492 -9.5715 -9.5645 -9.5584 -9.5537 -9.5353 -9.5326 -9.5212 -9.5178 -9.2829 -9.2822 -9.2467 -9.2452 -9.2281 -9.2247 -9.1649 -9.1644 -2.6930 -2.6907 -2.6669 -2.6593 -2.4361 -2.4332 -2.3705 -2.3692 -1.4647 -1.4624 -1.4009 -1.3977 -1.2774 -1.2535 -1.2008 -1.1828 -0.8210 -0.8102 -0.8030 -0.8009 -0.7191 -0.6993 -0.5954 -0.5836 -0.5043 -0.4978 -0.3993 -0.3946 2.8640 2.8701 3.2644 3.2744 4.6261 4.6301 4.9469 4.9519 5.4925 5.5238 5.6024 5.6233 5.8229 5.8326 5.8825 5.9068 6.0077 6.0429 6.1110 6.1511 6.2978 6.3040 6.3747 6.4042 9.1692 9.1993 9.2665 9.2924 9.7150 9.7372 9.7897 9.8161 9.9992 10.0059 10.2066 10.2143 10.3260 10.3598 10.4331 10.4553 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 0.0000 0.0000 0.0000 0.0000 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 1.5209-0.0000 ( 8240 PWs) bands (ev): -27.8318 -27.8318 -27.8294 -27.8294 -27.4736 -27.4736 -27.4595 -27.4595 -10.6813 -10.6727 -10.6536 -10.6516 -10.3794 -10.3790 -10.3233 -10.3207 -9.5744 -9.5706 -9.5370 -9.5344 -9.5204 -9.5178 -9.4972 -9.4967 -9.2984 -9.2979 -9.2355 -9.2291 -9.1958 -9.1932 -9.1285 -9.1284 -2.7901 -2.7900 -2.7436 -2.7280 -2.5454 -2.5382 -2.4020 -2.3898 -1.5272 -1.5105 -1.4972 -1.4521 -1.3352 -1.2767 -1.2220 -1.2034 -0.8870 -0.8615 -0.8313 -0.8180 -0.8101 -0.8006 -0.6669 -0.6550 -0.5304 -0.5236 -0.4244 -0.4204 3.1859 3.1863 4.2408 4.2576 4.9509 4.9550 4.9770 4.9842 5.1483 5.1596 5.6790 5.6971 5.8318 5.8347 6.0523 6.0746 6.2824 6.3111 6.3154 6.3515 6.4219 6.4344 6.8890 6.9922 9.2756 9.2826 9.3507 9.3865 9.5936 9.5981 9.7064 9.7497 9.9004 9.9503 9.9824 10.0010 10.3066 10.3346 10.5723 10.5988 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 0.0000 0.0000 0.0000 0.0000 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 1.5209 0.3839 ( 8218 PWs) bands (ev): -27.8312 -27.8312 -27.8300 -27.8300 -27.4701 -27.4701 -27.4630 -27.4630 -10.6740 -10.6680 -10.6590 -10.6584 -10.3647 -10.3635 -10.3360 -10.3337 -9.5648 -9.5647 -9.5460 -9.5426 -9.5165 -9.5136 -9.5016 -9.4997 -9.2742 -9.2735 -9.2292 -9.2228 -9.2026 -9.1987 -9.1584 -9.1580 -2.7690 -2.7655 -2.7248 -2.7093 -2.5067 -2.5061 -2.4308 -2.4238 -1.5258 -1.5222 -1.4582 -1.4315 -1.3429 -1.3008 -1.2349 -1.2235 -0.8783 -0.8671 -0.8251 -0.8173 -0.7807 -0.7770 -0.6968 -0.6786 -0.5691 -0.5436 -0.4780 -0.4639 3.3796 3.3851 3.8194 3.8331 4.9740 4.9760 4.9878 4.9998 5.4844 5.5013 5.7241 5.7425 5.9663 5.9675 6.0019 6.0293 6.1665 6.1955 6.3535 6.3652 6.5083 6.5293 6.5583 6.5891 9.3060 9.3308 9.3623 9.3716 9.7368 9.7437 9.8885 9.9116 10.1360 10.1673 10.2582 10.2814 10.4806 10.4850 10.6162 10.6465 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1052 0.0000 ( 8248 PWs) bands (ev): -27.8332 -27.8332 -27.8302 -27.8302 -27.4749 -27.4749 -27.4606 -27.4606 -10.6742 -10.6741 -10.6448 -10.6447 -10.3772 -10.3764 -10.3114 -10.3109 -9.5825 -9.5797 -9.5372 -9.5360 -9.5016 -9.5001 -9.4715 -9.4707 -9.3045 -9.3027 -9.2159 -9.2147 -9.1730 -9.1718 -9.1195 -9.1193 -2.8963 -2.8961 -2.7670 -2.7641 -2.6460 -2.6419 -2.3567 -2.3489 -1.5400 -1.5398 -1.4726 -1.4627 -1.3922 -1.3919 -1.2111 -1.1998 -0.8847 -0.8840 -0.8574 -0.8546 -0.8169 -0.8153 -0.7104 -0.7088 -0.5700 -0.5487 -0.4485 -0.4240 3.2987 3.3018 4.4046 4.4055 4.7053 4.7304 5.1150 5.1348 5.8387 5.8513 5.8860 5.8881 6.1066 6.1108 6.2787 6.2994 6.3278 6.3628 6.4002 6.4115 6.9319 6.9488 7.0860 7.0894 8.4474 8.4486 9.1595 9.1679 9.5420 9.5749 9.5893 9.6159 9.7761 9.7823 10.2027 10.2397 10.5796 10.5855 10.7694 10.7847 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.1052 0.3839 ( 8211 PWs) bands (ev): -27.8324 -27.8324 -27.8309 -27.8309 -27.4713 -27.4713 -27.4642 -27.4642 -10.6669 -10.6668 -10.6521 -10.6520 -10.3597 -10.3593 -10.3267 -10.3265 -9.5705 -9.5689 -9.5481 -9.5470 -9.4947 -9.4928 -9.4795 -9.4789 -9.2764 -9.2741 -9.2229 -9.2215 -9.1748 -9.1741 -9.1448 -9.1445 -2.8352 -2.8297 -2.7652 -2.7629 -2.5834 -2.5818 -2.4251 -2.4168 -1.5269 -1.5229 -1.4922 -1.4827 -1.3586 -1.3528 -1.2655 -1.2538 -0.8782 -0.8779 -0.8655 -0.8635 -0.7871 -0.7845 -0.7202 -0.7127 -0.5912 -0.5832 -0.5370 -0.5138 3.5096 3.5102 3.9471 3.9484 4.9805 4.9855 5.2776 5.2801 5.6738 5.6832 6.0163 6.0385 6.0970 6.1239 6.1850 6.1926 6.4955 6.4994 6.6167 6.6194 6.6787 6.6896 6.9214 6.9232 8.7342 8.7481 8.9977 9.0167 9.3722 9.3925 9.6303 9.6521 9.8313 9.8485 10.4219 10.4324 10.5227 10.5349 10.6798 10.7104 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 0.0000 0.0000 0.0000 0.0000 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 0.3013-0.0000 ( 8234 PWs) bands (ev): -27.8318 -27.8318 -27.8294 -27.8294 -27.4736 -27.4736 -27.4595 -27.4595 -10.6805 -10.6717 -10.6549 -10.6529 -10.3798 -10.3786 -10.3229 -10.3207 -9.5738 -9.5688 -9.5393 -9.5374 -9.5201 -9.5158 -9.4984 -9.4974 -9.3000 -9.2987 -9.2334 -9.2272 -9.1959 -9.1925 -9.1280 -9.1274 -2.8467 -2.8412 -2.7102 -2.6863 -2.5329 -2.5238 -2.4037 -2.3929 -1.5281 -1.5104 -1.5001 -1.4522 -1.3237 -1.2676 -1.2245 -1.2053 -0.8868 -0.8608 -0.8313 -0.8201 -0.8110 -0.8015 -0.6508 -0.6384 -0.5419 -0.5133 -0.4396 -0.4128 3.1580 3.1612 4.1836 4.1998 4.8108 4.8264 4.9990 5.0107 5.2306 5.2548 5.6216 5.6578 5.9787 6.0059 6.1417 6.1770 6.1903 6.2388 6.2724 6.3156 6.5755 6.6226 6.8799 6.9451 9.0620 9.0737 9.3137 9.3326 9.6531 9.6738 9.7184 9.7356 9.9449 9.9623 10.1695 10.1915 10.3463 10.3667 10.6050 10.6109 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 0.0000 0.0000 0.0000 0.0000 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 0.3013 0.3839 ( 8223 PWs) bands (ev): -27.8312 -27.8312 -27.8300 -27.8300 -27.4701 -27.4701 -27.4630 -27.4630 -10.6737 -10.6677 -10.6598 -10.6591 -10.3647 -10.3633 -10.3357 -10.3337 -9.5655 -9.5640 -9.5483 -9.5435 -9.5174 -9.5114 -9.5022 -9.4989 -9.2749 -9.2721 -9.2280 -9.2214 -9.2028 -9.1983 -9.1586 -9.1582 -2.7964 -2.7853 -2.7210 -2.6993 -2.4975 -2.4952 -2.4316 -2.4227 -1.5265 -1.5225 -1.4612 -1.4343 -1.3355 -1.2960 -1.2347 -1.2216 -0.8783 -0.8667 -0.8246 -0.8180 -0.7843 -0.7780 -0.6956 -0.6755 -0.5602 -0.5377 -0.4729 -0.4517 3.3448 3.3498 3.7681 3.7823 4.9407 4.9499 5.0979 5.1196 5.3440 5.3616 5.7584 5.7789 5.8996 5.9057 6.1151 6.1677 6.1868 6.2290 6.3812 6.4431 6.4758 6.5247 6.6486 6.6953 9.1782 9.2035 9.3688 9.3989 9.6849 9.7195 9.8674 9.8979 10.0541 10.0750 10.2769 10.2941 10.4873 10.4959 10.6201 10.6317 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 0.0000 0.0000 0.0000 0.0000 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 7.6562 ev ! total energy = -564.07882397 Ry Harris-Foulkes estimate = -564.07882381 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -162.13581516 Ry hartree contribution = 121.25140760 Ry xc contribution = -165.63301455 Ry ewald contribution = -357.56140186 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Sr2CdAs2.save init_run : 24.22s CPU 34.42s WALL ( 1 calls) electrons : 648.69s CPU 658.32s WALL ( 1 calls) Called by init_run: wfcinit : 15.71s CPU 17.02s WALL ( 1 calls) potinit : 1.58s CPU 3.40s WALL ( 1 calls) Called by electrons: c_bands : 471.98s CPU 477.90s WALL ( 12 calls) sum_band : 151.67s CPU 153.05s WALL ( 12 calls) v_of_rho : 1.62s CPU 2.44s WALL ( 12 calls) v_h : 0.21s CPU 0.24s WALL ( 12 calls) v_xc : 1.40s CPU 1.86s WALL ( 12 calls) newd : 23.62s CPU 24.25s WALL ( 12 calls) mix_rho : 1.07s CPU 2.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.54s WALL ( 650 calls) cegterg : 462.53s CPU 468.16s WALL ( 312 calls) Called by sum_band: sum_band:bec : 4.00s CPU 4.19s WALL ( 312 calls) addusdens : 11.47s CPU 11.54s WALL ( 12 calls) Called by *egterg: h_psi : 307.18s CPU 310.43s WALL ( 1619 calls) s_psi : 18.96s CPU 19.17s WALL ( 1619 calls) g_psi : 0.24s CPU 0.32s WALL ( 1281 calls) cdiaghg : 100.37s CPU 100.44s WALL ( 1567 calls) cegterg:over : 21.34s CPU 21.12s WALL ( 1281 calls) cegterg:upda : 6.85s CPU 7.05s WALL ( 1281 calls) cegterg:last : 3.30s CPU 3.35s WALL ( 312 calls) Called by h_psi: h_psi:vloc : 269.81s CPU 271.83s WALL ( 1619 calls) h_psi:vnl : 37.10s CPU 38.21s WALL ( 1619 calls) add_vuspsi : 14.81s CPU 15.69s WALL ( 1619 calls) General routines calbec : 30.63s CPU 30.59s WALL ( 1931 calls) fft : 3.11s CPU 4.57s WALL ( 366 calls) ffts : 0.18s CPU 0.35s WALL ( 96 calls) fftw : 198.40s CPU 199.44s WALL ( 386300 calls) interpolate : 1.05s CPU 1.24s WALL ( 96 calls) Parallel routines fft_scatter : 110.30s CPU 110.16s WALL ( 386762 calls) PWSCF : 11m25.46s CPU 12m23.21s WALL This run was terminated on: 21:19:11 28Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=