Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:34:34 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 154 154 42 7151 7151 1028 Max 155 155 43 7153 7153 1030 Sum 5557 5557 1525 257465 257465 37049 bravais-lattice index = 14 lattice parameter (alat) = 17.6829 a.u. unit-cell volume = 2661.6594 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 17.682880 celldm(2)= 0.982337 celldm(3)= 0.761192 celldm(4)= 0.364026 celldm(5)= 0.403596 celldm(6)= 0.705243 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.692786 0.696443 0.000000 ) a(3) = ( 0.307214 0.085242 0.691207 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.994750 -0.321784 ) b(2) = ( 0.000000 1.435868 -0.177076 ) b(3) = ( 0.000000 0.000000 1.446745 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3616863), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.7233726), wk = 0.0156250 k( 4) = ( 0.0000000 0.3589669 -0.0442689), wk = 0.0312500 k( 5) = ( 0.0000000 0.3589669 0.3174174), wk = 0.0312500 k( 6) = ( 0.0000000 0.3589669 -0.7676415), wk = 0.0312500 k( 7) = ( 0.0000000 0.3589669 -0.4059552), wk = 0.0312500 k( 8) = ( 0.0000000 -0.7179338 0.0885379), wk = 0.0156250 k( 9) = ( 0.0000000 -0.7179338 0.4502242), wk = 0.0312500 k( 10) = ( 0.0000000 -0.7179338 -0.6348348), wk = 0.0156250 k( 11) = ( 0.2500000 -0.2486874 -0.0804460), wk = 0.0312500 k( 12) = ( 0.2500000 -0.2486874 0.2812403), wk = 0.0312500 k( 13) = ( 0.2500000 -0.2486874 -0.8038187), wk = 0.0312500 k( 14) = ( 0.2500000 -0.2486874 -0.4421324), wk = 0.0312500 k( 15) = ( 0.2500000 0.1102795 -0.1247150), wk = 0.0312500 k( 16) = ( 0.2500000 0.1102795 0.2369713), wk = 0.0312500 k( 17) = ( 0.2500000 0.1102795 -0.8480876), wk = 0.0312500 k( 18) = ( 0.2500000 0.1102795 -0.4864013), wk = 0.0312500 k( 19) = ( 0.2500000 -0.9666212 0.0080918), wk = 0.0312500 k( 20) = ( 0.2500000 -0.9666212 0.3697781), wk = 0.0312500 k( 21) = ( 0.2500000 -0.9666212 -0.7152808), wk = 0.0312500 k( 22) = ( 0.2500000 -0.9666212 -0.3535945), wk = 0.0312500 k( 23) = ( 0.2500000 -0.6076543 -0.0361771), wk = 0.0312500 k( 24) = ( 0.2500000 -0.6076543 0.3255092), wk = 0.0312500 k( 25) = ( 0.2500000 -0.6076543 -0.7595497), wk = 0.0312500 k( 26) = ( 0.2500000 -0.6076543 -0.3978634), wk = 0.0312500 k( 27) = ( -0.5000000 0.4973748 0.1608921), wk = 0.0156250 k( 28) = ( -0.5000000 0.4973748 0.5225784), wk = 0.0312500 k( 29) = ( -0.5000000 0.4973748 -0.5624805), wk = 0.0156250 k( 30) = ( -0.5000000 0.8563417 0.1166232), wk = 0.0312500 k( 31) = ( -0.5000000 0.8563417 0.4783095), wk = 0.0312500 k( 32) = ( -0.5000000 0.8563417 -0.6067494), wk = 0.0312500 k( 33) = ( -0.5000000 0.8563417 -0.2450631), wk = 0.0312500 k( 34) = ( -0.5000000 -0.2205590 0.2494300), wk = 0.0156250 k( 35) = ( -0.5000000 -0.2205590 0.6111163), wk = 0.0312500 k( 36) = ( -0.5000000 -0.2205590 -0.4739427), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 257465 G-vectors FFT dimensions: ( 108, 100, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.19 Mb ( 1794, 80) NL pseudopotentials 4.54 Mb ( 897, 332) Each V/rho on FFT grid 0.49 Mb ( 32400) Each G-vector array 0.05 Mb ( 7152) G-vector shells 0.05 Mb ( 6489) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.76 Mb ( 1794, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.81 Mb ( 332, 2, 80) Arrays for rho mixing 3.96 Mb ( 32400, 8) Initial potential from superposition of free atoms starting charge 65.84588, renormalised to 66.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 14.5 secs per-process dynamical memory: 172.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.22E-04, avg # of iterations = 1.9 total cpu time spent up to now is 95.3 secs total energy = -280.63567411 Ry Harris-Foulkes estimate = -281.02671421 Ry estimated scf accuracy < 0.56176577 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-04, avg # of iterations = 4.9 total cpu time spent up to now is 148.1 secs total energy = -280.72713348 Ry Harris-Foulkes estimate = -280.88962867 Ry estimated scf accuracy < 0.27828494 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-04, avg # of iterations = 2.7 total cpu time spent up to now is 190.9 secs total energy = -280.80476855 Ry Harris-Foulkes estimate = -280.82842502 Ry estimated scf accuracy < 0.05354275 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-05, avg # of iterations = 2.9 total cpu time spent up to now is 232.9 secs total energy = -280.81581849 Ry Harris-Foulkes estimate = -280.81675333 Ry estimated scf accuracy < 0.00247438 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-06, avg # of iterations = 7.2 total cpu time spent up to now is 286.8 secs total energy = -280.81636998 Ry Harris-Foulkes estimate = -280.81693474 Ry estimated scf accuracy < 0.00136614 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-06, avg # of iterations = 2.1 total cpu time spent up to now is 326.4 secs total energy = -280.81669298 Ry Harris-Foulkes estimate = -280.81670788 Ry estimated scf accuracy < 0.00007861 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.7 total cpu time spent up to now is 367.4 secs total energy = -280.81671265 Ry Harris-Foulkes estimate = -280.81671301 Ry estimated scf accuracy < 0.00000198 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-09, avg # of iterations = 4.0 total cpu time spent up to now is 423.7 secs total energy = -280.81671429 Ry Harris-Foulkes estimate = -280.81671413 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-10, avg # of iterations = 3.3 total cpu time spent up to now is 472.2 secs total energy = -280.81671436 Ry Harris-Foulkes estimate = -280.81671435 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-11, avg # of iterations = 3.0 total cpu time spent up to now is 518.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 32161 PWs) bands (ev): -16.0318 -16.0318 -16.0073 -16.0073 -15.7141 -15.7141 -15.6847 -15.6847 -7.8030 -7.8030 -6.8592 -6.8592 -6.8202 -6.8202 -5.0466 -5.0466 -4.7727 -4.7727 -4.7063 -4.7063 -4.4848 -4.4848 -4.3981 -4.3981 -4.3670 -4.3670 -3.4993 -3.4993 -3.4213 -3.4213 -3.3280 -3.3280 -3.2858 -3.2858 -3.1254 -3.1254 -3.0774 -3.0774 -3.0473 -3.0473 -2.9537 -2.9537 -1.9178 -1.9178 0.4402 0.4402 1.6753 1.6753 2.6017 2.6017 2.8897 2.8897 2.9836 2.9836 3.0061 3.0061 3.0682 3.0682 3.0961 3.0961 3.3954 3.3954 4.2211 4.2211 4.8781 4.8781 6.2037 6.2037 6.4582 6.4582 6.6217 6.6217 6.6952 6.6952 6.7604 6.7604 7.2111 7.2111 8.1345 8.1345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.3617 ( 32161 PWs) bands (ev): -16.0278 -16.0278 -16.0104 -16.0104 -15.7105 -15.7105 -15.6884 -15.6884 -7.8328 -7.8328 -6.8551 -6.8551 -6.8470 -6.8470 -5.0006 -5.0006 -4.8166 -4.8166 -4.6559 -4.6559 -4.5136 -4.5136 -4.4069 -4.4069 -4.2925 -4.2925 -3.4905 -3.4905 -3.4003 -3.4003 -3.3439 -3.3439 -3.2620 -3.2620 -3.1475 -3.1475 -3.0681 -3.0681 -3.0241 -3.0241 -2.9445 -2.9445 -1.9265 -1.9265 0.4391 0.4391 1.7206 1.7206 2.4458 2.4458 2.8275 2.8275 2.9139 2.9139 2.9791 2.9791 3.0416 3.0416 3.1131 3.1131 3.2165 3.2165 4.5087 4.5087 4.8087 4.8087 6.1811 6.1811 6.3129 6.3129 6.5923 6.5923 6.9685 6.9685 7.2893 7.2893 7.5782 7.5782 7.9023 7.9023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.0000-0.7234 ( 32196 PWs) bands (ev): -16.0187 -16.0187 -16.0186 -16.0186 -15.7050 -15.7050 -15.6941 -15.6941 -7.8618 -7.8618 -6.8826 -6.8826 -6.8405 -6.8405 -4.9736 -4.9736 -4.8078 -4.8078 -4.6285 -4.6285 -4.5258 -4.5258 -4.4249 -4.4249 -4.2470 -4.2470 -3.4430 -3.4430 -3.3977 -3.3977 -3.3800 -3.3800 -3.2508 -3.2508 -3.1813 -3.1813 -3.0544 -3.0544 -2.9849 -2.9849 -2.9206 -2.9206 -1.9291 -1.9291 0.4409 0.4409 1.7904 1.7904 2.2161 2.2161 2.7356 2.7356 2.8633 2.8633 2.9532 2.9532 3.0352 3.0352 3.0786 3.0786 3.1488 3.1488 4.7616 4.7616 4.8602 4.8602 5.9948 5.9948 6.2274 6.2274 6.7342 6.7342 7.3554 7.3554 7.5394 7.5394 7.8359 7.8359 7.9259 7.9259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.3590-0.0443 ( 32161 PWs) bands (ev): -16.0278 -16.0278 -16.0104 -16.0104 -15.7105 -15.7105 -15.6884 -15.6884 -7.8328 -7.8328 -6.8551 -6.8551 -6.8470 -6.8470 -5.0006 -5.0006 -4.8166 -4.8166 -4.6559 -4.6559 -4.5136 -4.5136 -4.4069 -4.4069 -4.2925 -4.2925 -3.4905 -3.4905 -3.4003 -3.4003 -3.3439 -3.3439 -3.2620 -3.2620 -3.1475 -3.1475 -3.0681 -3.0681 -3.0241 -3.0241 -2.9445 -2.9445 -1.9265 -1.9265 0.4391 0.4391 1.7206 1.7206 2.4458 2.4458 2.8275 2.8275 2.9139 2.9139 2.9791 2.9791 3.0416 3.0416 3.1131 3.1131 3.2165 3.2165 4.5087 4.5087 4.8087 4.8087 6.1811 6.1811 6.3129 6.3129 6.5923 6.5923 6.9685 6.9685 7.2893 7.2893 7.5782 7.5782 7.9023 7.9023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.3590 0.3174 ( 32126 PWs) bands (ev): -16.0234 -16.0234 -16.0140 -16.0140 -15.7073 -15.7073 -15.6916 -15.6916 -7.8496 -7.8496 -6.8670 -6.8670 -6.8654 -6.8654 -5.0415 -5.0415 -4.8362 -4.8362 -4.5913 -4.5913 -4.5366 -4.5366 -4.4678 -4.4678 -4.2049 -4.2049 -3.4370 -3.4370 -3.3763 -3.3763 -3.3379 -3.3379 -3.1841 -3.1841 -3.1064 -3.1064 -3.0664 -3.0664 -3.0373 -3.0373 -2.9437 -2.9437 -1.9253 -1.9253 0.3665 0.3665 1.7234 1.7234 2.4407 2.4407 2.7181 2.7181 2.8454 2.8454 2.9186 2.9186 2.9868 2.9868 3.0688 3.0688 3.1059 3.1059 4.6000 4.6000 4.7826 4.7826 6.0899 6.0899 6.3776 6.3776 6.6581 6.6581 7.2301 7.2301 7.6109 7.6109 7.8052 7.8052 8.0747 8.0747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.3590-0.7676 ( 32152 PWs) bands (ev): -16.0203 -16.0203 -16.0162 -16.0162 -15.7034 -15.7034 -15.6956 -15.6956 -7.8744 -7.8744 -6.9064 -6.9064 -6.8599 -6.8599 -5.0072 -5.0072 -4.8139 -4.8139 -4.6119 -4.6119 -4.4973 -4.4973 -4.4289 -4.4289 -4.2251 -4.2251 -3.4141 -3.4141 -3.3838 -3.3838 -3.3425 -3.3425 -3.1878 -3.1878 -3.1213 -3.1213 -3.0733 -3.0733 -2.9902 -2.9902 -2.9307 -2.9307 -1.9043 -1.9043 0.3846 0.3846 1.7143 1.7143 2.2109 2.2109 2.7382 2.7382 2.8084 2.8084 2.9103 2.9103 2.9656 2.9656 3.0340 3.0340 3.0845 3.0845 4.6274 4.6274 4.8904 4.8904 5.9846 5.9846 6.2644 6.2644 6.7289 6.7289 7.4884 7.4884 7.6872 7.6872 7.7527 7.7527 8.1597 8.1597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.3590-0.4060 ( 32170 PWs) bands (ev): -16.0262 -16.0262 -16.0111 -16.0111 -15.7083 -15.7083 -15.6908 -15.6908 -7.8577 -7.8577 -6.8942 -6.8942 -6.8428 -6.8428 -4.9626 -4.9626 -4.8064 -4.8064 -4.6454 -4.6454 -4.4810 -4.4810 -4.3972 -4.3972 -4.2853 -4.2853 -3.4966 -3.4966 -3.3931 -3.3931 -3.3499 -3.3499 -3.2655 -3.2655 -3.1205 -3.1205 -3.0906 -3.0906 -2.9998 -2.9998 -2.9347 -2.9347 -1.9087 -1.9087 0.4506 0.4506 1.7075 1.7075 2.2971 2.2971 2.8175 2.8175 2.9212 2.9212 2.9591 2.9591 3.0083 3.0083 3.0929 3.0929 3.1237 3.1237 4.6312 4.6312 4.7739 4.7739 6.1236 6.1236 6.2662 6.2662 6.4499 6.4499 7.1844 7.1844 7.4827 7.4827 7.7944 7.7944 7.8587 7.8587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.0000-0.7179 0.0885 ( 32196 PWs) bands (ev): -16.0187 -16.0187 -16.0186 -16.0186 -15.7050 -15.7050 -15.6941 -15.6941 -7.8618 -7.8618 -6.8826 -6.8826 -6.8405 -6.8405 -4.9736 -4.9736 -4.8078 -4.8078 -4.6285 -4.6285 -4.5258 -4.5258 -4.4249 -4.4249 -4.2470 -4.2470 -3.4430 -3.4430 -3.3977 -3.3977 -3.3800 -3.3800 -3.2508 -3.2508 -3.1813 -3.1813 -3.0544 -3.0544 -2.9849 -2.9849 -2.9205 -2.9205 -1.9291 -1.9291 0.4409 0.4409 1.7904 1.7904 2.2161 2.2161 2.7356 2.7356 2.8633 2.8633 2.9532 2.9532 3.0352 3.0352 3.0786 3.0786 3.1488 3.1488 4.7616 4.7616 4.8602 4.8602 5.9948 5.9948 6.2274 6.2274 6.7342 6.7342 7.3554 7.3554 7.5394 7.5394 7.8359 7.8359 7.9259 7.9259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.0000-0.7179 0.4502 ( 32152 PWs) bands (ev): -16.0203 -16.0203 -16.0162 -16.0162 -15.7034 -15.7034 -15.6956 -15.6956 -7.8744 -7.8744 -6.9064 -6.9064 -6.8599 -6.8599 -5.0072 -5.0072 -4.8139 -4.8139 -4.6119 -4.6119 -4.4973 -4.4973 -4.4289 -4.4289 -4.2251 -4.2251 -3.4141 -3.4141 -3.3838 -3.3838 -3.3425 -3.3425 -3.1878 -3.1878 -3.1213 -3.1213 -3.0733 -3.0733 -2.9902 -2.9902 -2.9307 -2.9307 -1.9043 -1.9043 0.3846 0.3846 1.7143 1.7143 2.2109 2.2109 2.7382 2.7382 2.8084 2.8084 2.9103 2.9103 2.9656 2.9656 3.0340 3.0340 3.0845 3.0845 4.6274 4.6274 4.8904 4.8904 5.9846 5.9846 6.2644 6.2644 6.7289 6.7289 7.4884 7.4884 7.6872 7.6872 7.7527 7.7527 8.1597 8.1597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.0000-0.7179-0.6348 ( 32210 PWs) bands (ev): -16.0207 -16.0207 -16.0149 -16.0149 -15.7006 -15.7006 -15.6985 -15.6985 -7.8868 -7.8868 -6.9298 -6.9298 -6.8792 -6.8792 -5.0447 -5.0447 -4.7760 -4.7760 -4.6513 -4.6513 -4.4618 -4.4618 -4.4160 -4.4160 -4.2132 -4.2132 -3.4017 -3.4017 -3.3371 -3.3371 -3.3270 -3.3270 -3.1100 -3.1100 -3.0917 -3.0917 -3.0800 -3.0800 -2.9954 -2.9954 -2.9245 -2.9245 -1.8801 -1.8801 0.3338 0.3338 1.6209 1.6209 2.1750 2.1750 2.7383 2.7383 2.7622 2.7622 2.8595 2.8595 2.9426 2.9426 2.9894 2.9894 3.0154 3.0154 4.5156 4.5156 4.9433 4.9433 5.8584 5.8584 6.2952 6.2952 7.1192 7.1192 7.4285 7.4285 7.4959 7.4959 8.0325 8.0325 8.2016 8.2017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2487-0.0804 ( 32161 PWs) bands (ev): -16.0278 -16.0278 -16.0104 -16.0104 -15.7105 -15.7105 -15.6884 -15.6884 -7.8328 -7.8328 -6.8551 -6.8551 -6.8470 -6.8470 -5.0006 -5.0006 -4.8166 -4.8166 -4.6559 -4.6559 -4.5136 -4.5136 -4.4069 -4.4069 -4.2925 -4.2925 -3.4905 -3.4905 -3.4003 -3.4003 -3.3439 -3.3439 -3.2620 -3.2620 -3.1475 -3.1475 -3.0681 -3.0681 -3.0241 -3.0241 -2.9445 -2.9445 -1.9265 -1.9265 0.4391 0.4391 1.7206 1.7206 2.4458 2.4458 2.8275 2.8275 2.9139 2.9139 2.9791 2.9791 3.0416 3.0416 3.1131 3.1131 3.2165 3.2165 4.5087 4.5087 4.8087 4.8087 6.1811 6.1811 6.3129 6.3129 6.5923 6.5923 6.9685 6.9685 7.2893 7.2893 7.5782 7.5782 7.9023 7.9023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2487 0.2812 ( 32154 PWs) bands (ev): -16.0273 -16.0273 -16.0111 -16.0111 -15.7071 -15.7071 -15.6906 -15.6906 -7.8604 -7.8604 -6.8954 -6.8954 -6.8396 -6.8396 -4.9441 -4.9441 -4.8427 -4.8427 -4.6402 -4.6402 -4.4530 -4.4530 -4.3717 -4.3717 -4.3325 -4.3325 -3.5369 -3.5369 -3.4040 -3.4040 -3.3492 -3.3492 -3.2799 -3.2799 -3.1138 -3.1138 -3.0584 -3.0584 -2.9582 -2.9582 -2.9261 -2.9261 -1.9149 -1.9149 0.4666 0.4666 1.5842 1.5842 2.3058 2.3058 2.9047 2.9047 2.9199 2.9199 3.0280 3.0280 3.0937 3.0937 3.1188 3.1188 3.2135 3.2135 4.5509 4.5509 4.6606 4.6606 6.1553 6.1553 6.2900 6.2900 6.3823 6.3823 6.9663 6.9663 6.9722 6.9722 7.5760 7.5760 7.7186 7.7186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2487-0.8038 ( 32159 PWs) bands (ev): -16.0216 -16.0216 -16.0159 -16.0159 -15.7031 -15.7031 -15.6947 -15.6947 -7.8907 -7.8907 -6.9236 -6.9236 -6.8310 -6.8310 -4.9251 -4.9251 -4.8365 -4.8365 -4.5880 -4.5880 -4.4697 -4.4697 -4.3915 -4.3915 -4.2830 -4.2830 -3.4997 -3.4997 -3.4227 -3.4227 -3.3570 -3.3570 -3.2930 -3.2930 -3.1043 -3.1043 -3.0228 -3.0228 -2.9588 -2.9588 -2.9220 -2.9220 -1.9096 -1.9096 0.4631 0.4631 1.6630 1.6630 2.1059 2.1059 2.8436 2.8436 2.8747 2.8747 2.9454 2.9454 3.0518 3.0518 3.0903 3.0903 3.1506 3.1506 4.5352 4.5352 5.0422 5.0422 5.9305 5.9305 6.2034 6.2034 6.5163 6.5163 7.1721 7.1721 7.3874 7.3874 7.5961 7.5961 7.8130 7.8130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2487-0.4421 ( 32168 PWs) bands (ev): -16.0227 -16.0227 -16.0145 -16.0145 -15.7080 -15.7080 -15.6910 -15.6910 -7.8640 -7.8640 -6.8828 -6.8828 -6.8405 -6.8405 -4.9558 -4.9558 -4.8394 -4.8394 -4.6049 -4.6049 -4.5171 -4.5171 -4.4357 -4.4357 -4.2300 -4.2300 -3.4751 -3.4751 -3.3878 -3.3878 -3.3626 -3.3626 -3.2705 -3.2705 -3.1259 -3.1259 -3.0642 -3.0642 -3.0237 -3.0237 -2.9365 -2.9365 -1.9274 -1.9274 0.4352 0.4352 1.7955 1.7955 2.3261 2.3261 2.7387 2.7387 2.8188 2.8188 2.9871 2.9871 3.0061 3.0061 3.0380 3.0380 3.1222 3.1222 4.7555 4.7555 4.8271 4.8271 6.0472 6.0472 6.2195 6.2195 6.6920 6.6920 7.1787 7.1787 7.6906 7.6906 7.8402 7.8402 7.9806 7.9806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1103-0.1247 ( 32150 PWs) bands (ev): -16.0305 -16.0305 -16.0073 -16.0073 -15.7155 -15.7155 -15.6848 -15.6848 -7.8145 -7.8145 -6.8419 -6.8419 -6.8323 -6.8323 -4.9631 -4.9631 -4.7782 -4.7782 -4.7045 -4.7045 -4.4848 -4.4848 -4.3696 -4.3696 -4.3636 -4.3636 -3.4965 -3.4965 -3.3887 -3.3887 -3.3720 -3.3720 -3.3056 -3.3056 -3.1610 -3.1610 -3.1264 -3.1264 -3.0872 -3.0872 -2.9895 -2.9895 -1.9204 -1.9204 0.4953 0.4953 1.8291 1.8291 2.5545 2.5545 2.7725 2.7725 2.8961 2.8961 3.0153 3.0153 3.0627 3.0627 3.1272 3.1272 3.2624 3.2624 4.5013 4.5013 4.9439 4.9439 5.9708 5.9708 6.5113 6.5113 6.6325 6.6325 6.9751 6.9751 7.3610 7.3610 7.5263 7.5263 7.7702 7.7702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1103 0.2370 ( 32161 PWs) bands (ev): -16.0278 -16.0278 -16.0104 -16.0104 -15.7105 -15.7105 -15.6884 -15.6884 -7.8328 -7.8328 -6.8551 -6.8551 -6.8470 -6.8470 -5.0006 -5.0006 -4.8166 -4.8166 -4.6559 -4.6559 -4.5136 -4.5136 -4.4069 -4.4069 -4.2925 -4.2925 -3.4905 -3.4905 -3.4003 -3.4003 -3.3439 -3.3439 -3.2620 -3.2620 -3.1475 -3.1475 -3.0681 -3.0681 -3.0241 -3.0241 -2.9445 -2.9445 -1.9265 -1.9265 0.4391 0.4391 1.7206 1.7206 2.4458 2.4458 2.8275 2.8275 2.9139 2.9139 2.9791 2.9791 3.0416 3.0416 3.1131 3.1131 3.2165 3.2165 4.5087 4.5087 4.8087 4.8087 6.1811 6.1811 6.3129 6.3129 6.5923 6.5923 6.9685 6.9685 7.2893 7.2893 7.5782 7.5782 7.9023 7.9023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1103-0.8481 ( 32162 PWs) bands (ev): -16.0193 -16.0193 -16.0180 -16.0180 -15.7050 -15.7050 -15.6941 -15.6941 -7.8618 -7.8618 -6.8821 -6.8821 -6.8410 -6.8410 -4.9635 -4.9635 -4.8335 -4.8335 -4.6040 -4.6040 -4.5261 -4.5261 -4.4303 -4.4303 -4.2516 -4.2516 -3.4430 -3.4430 -3.3889 -3.3889 -3.3648 -3.3648 -3.2848 -3.2848 -3.1716 -3.1716 -3.0585 -3.0585 -2.9755 -2.9755 -2.9243 -2.9243 -1.9288 -1.9288 0.4403 0.4403 1.7746 1.7746 2.2537 2.2537 2.7838 2.7838 2.8622 2.8622 2.8901 2.8901 2.9583 2.9583 3.1220 3.1220 3.1741 3.1741 4.7620 4.7620 4.8365 4.8365 6.0413 6.0413 6.4011 6.4011 6.4775 6.4775 7.5367 7.5367 7.5842 7.5842 7.7555 7.7555 7.9929 7.9929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1103-0.4864 ( 32168 PWs) bands (ev): -16.0262 -16.0262 -16.0107 -16.0107 -15.7122 -15.7122 -15.6882 -15.6882 -7.8441 -7.8441 -6.8688 -6.8688 -6.8270 -6.8270 -4.9242 -4.9242 -4.7940 -4.7940 -4.6608 -4.6608 -4.5188 -4.5188 -4.3908 -4.3908 -4.2862 -4.2862 -3.4836 -3.4836 -3.4049 -3.4049 -3.3595 -3.3595 -3.3147 -3.3147 -3.1898 -3.1898 -3.1128 -3.1128 -3.0503 -3.0503 -2.9544 -2.9544 -1.9249 -1.9249 0.4906 0.4906 1.9235 1.9235 2.3830 2.3830 2.6867 2.6867 2.8281 2.8281 2.9843 2.9843 3.0465 3.0465 3.0971 3.0971 3.1272 3.1272 4.7823 4.7823 4.8830 4.8830 6.1279 6.1279 6.3273 6.3273 6.5595 6.5595 7.2591 7.2591 7.7327 7.7327 7.8827 7.8827 7.9944 7.9944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9666 0.0081 ( 32168 PWs) bands (ev): -16.0262 -16.0262 -16.0107 -16.0107 -15.7122 -15.7122 -15.6882 -15.6882 -7.8441 -7.8441 -6.8688 -6.8688 -6.8270 -6.8270 -4.9242 -4.9242 -4.7940 -4.7940 -4.6608 -4.6608 -4.5188 -4.5188 -4.3908 -4.3908 -4.2862 -4.2862 -3.4836 -3.4836 -3.4049 -3.4049 -3.3595 -3.3595 -3.3147 -3.3147 -3.1898 -3.1898 -3.1128 -3.1128 -3.0503 -3.0503 -2.9544 -2.9544 -1.9249 -1.9249 0.4906 0.4906 1.9235 1.9235 2.3830 2.3830 2.6867 2.6867 2.8281 2.8281 2.9843 2.9843 3.0465 3.0465 3.0971 3.0971 3.1272 3.1272 4.7823 4.7823 4.8830 4.8830 6.1279 6.1279 6.3273 6.3273 6.5595 6.5595 7.2591 7.2591 7.7327 7.7327 7.8827 7.8827 7.9944 7.9944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9666 0.3698 ( 32168 PWs) bands (ev): -16.0227 -16.0227 -16.0145 -16.0145 -15.7080 -15.7080 -15.6910 -15.6910 -7.8640 -7.8640 -6.8828 -6.8828 -6.8405 -6.8405 -4.9558 -4.9558 -4.8394 -4.8394 -4.6049 -4.6049 -4.5171 -4.5171 -4.4357 -4.4357 -4.2300 -4.2300 -3.4751 -3.4751 -3.3878 -3.3878 -3.3626 -3.3626 -3.2705 -3.2705 -3.1259 -3.1259 -3.0642 -3.0642 -3.0237 -3.0237 -2.9365 -2.9365 -1.9274 -1.9274 0.4352 0.4352 1.7955 1.7955 2.3261 2.3261 2.7387 2.7387 2.8188 2.8188 2.9871 2.9871 3.0061 3.0061 3.0380 3.0380 3.1222 3.1222 4.7555 4.7555 4.8271 4.8271 6.0472 6.0472 6.2195 6.2195 6.6920 6.6920 7.1787 7.1787 7.6906 7.6906 7.8402 7.8402 7.9806 7.9806 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9666-0.7153 ( 32152 PWs) bands (ev): -16.0203 -16.0203 -16.0162 -16.0162 -15.7034 -15.7034 -15.6956 -15.6956 -7.8744 -7.8744 -6.9064 -6.9064 -6.8599 -6.8599 -5.0072 -5.0072 -4.8139 -4.8139 -4.6119 -4.6119 -4.4973 -4.4973 -4.4289 -4.4289 -4.2251 -4.2251 -3.4141 -3.4141 -3.3838 -3.3838 -3.3425 -3.3425 -3.1878 -3.1878 -3.1213 -3.1213 -3.0733 -3.0733 -2.9902 -2.9902 -2.9307 -2.9307 -1.9043 -1.9043 0.3846 0.3846 1.7143 1.7143 2.2109 2.2109 2.7382 2.7382 2.8084 2.8084 2.9103 2.9103 2.9656 2.9656 3.0340 3.0340 3.0845 3.0845 4.6274 4.6274 4.8904 4.8904 5.9846 5.9846 6.2644 6.2644 6.7289 6.7289 7.4884 7.4884 7.6872 7.6872 7.7527 7.7527 8.1597 8.1597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.9666-0.3536 ( 32190 PWs) bands (ev): -16.0250 -16.0250 -16.0111 -16.0111 -15.7095 -15.7095 -15.6909 -15.6909 -7.8550 -7.8550 -6.8928 -6.8928 -6.8462 -6.8462 -4.9702 -4.9702 -4.7840 -4.7840 -4.6526 -4.6526 -4.4854 -4.4854 -4.4041 -4.4041 -4.2819 -4.2819 -3.4411 -3.4411 -3.3787 -3.3787 -3.3250 -3.3250 -3.2600 -3.2600 -3.1529 -3.1529 -3.1251 -3.1251 -3.0402 -3.0402 -2.9452 -2.9452 -1.9021 -1.9021 0.4346 0.4346 1.8628 1.8628 2.2919 2.2919 2.6926 2.6926 2.8214 2.8214 2.9481 2.9481 2.9813 2.9813 3.0250 3.0250 3.0921 3.0921 4.7128 4.7128 4.8339 4.8339 6.1006 6.1006 6.1511 6.1511 6.8889 6.8889 7.3878 7.3878 7.8534 7.8534 7.9049 7.9049 8.2070 8.2071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6077-0.0362 ( 32162 PWs) bands (ev): -16.0193 -16.0193 -16.0180 -16.0180 -15.7050 -15.7050 -15.6941 -15.6941 -7.8618 -7.8618 -6.8821 -6.8821 -6.8410 -6.8410 -4.9635 -4.9635 -4.8335 -4.8335 -4.6040 -4.6040 -4.5261 -4.5261 -4.4303 -4.4303 -4.2516 -4.2516 -3.4430 -3.4430 -3.3889 -3.3889 -3.3648 -3.3648 -3.2848 -3.2848 -3.1716 -3.1716 -3.0585 -3.0585 -2.9755 -2.9755 -2.9243 -2.9243 -1.9288 -1.9288 0.4403 0.4403 1.7746 1.7746 2.2537 2.2537 2.7838 2.7838 2.8622 2.8622 2.8901 2.8901 2.9583 2.9583 3.1220 3.1220 3.1741 3.1741 4.7620 4.7620 4.8365 4.8365 6.0413 6.0413 6.4011 6.4011 6.4775 6.4775 7.5367 7.5367 7.5842 7.5842 7.7555 7.7555 7.9929 7.9929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6077 0.3255 ( 32159 PWs) bands (ev): -16.0216 -16.0216 -16.0159 -16.0159 -15.7031 -15.7031 -15.6947 -15.6947 -7.8907 -7.8907 -6.9236 -6.9236 -6.8310 -6.8310 -4.9251 -4.9251 -4.8365 -4.8365 -4.5880 -4.5880 -4.4697 -4.4697 -4.3915 -4.3915 -4.2830 -4.2830 -3.4997 -3.4997 -3.4227 -3.4227 -3.3570 -3.3570 -3.2930 -3.2930 -3.1043 -3.1043 -3.0228 -3.0228 -2.9588 -2.9588 -2.9220 -2.9220 -1.9096 -1.9096 0.4631 0.4631 1.6630 1.6630 2.1059 2.1059 2.8436 2.8436 2.8747 2.8747 2.9454 2.9454 3.0518 3.0518 3.0903 3.0903 3.1506 3.1506 4.5352 4.5352 5.0422 5.0422 5.9305 5.9305 6.2034 6.2034 6.5163 6.5163 7.1721 7.1721 7.3874 7.3874 7.5961 7.5961 7.8130 7.8130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6077-0.7595 ( 32168 PWs) bands (ev): -16.0218 -16.0218 -16.0149 -16.0149 -15.7005 -15.7005 -15.6972 -15.6972 -7.9030 -7.9030 -6.9468 -6.9468 -6.8498 -6.8498 -4.9718 -4.9718 -4.8333 -4.8333 -4.5449 -4.5449 -4.4667 -4.4667 -4.3903 -4.3903 -4.2763 -4.2763 -3.4522 -3.4522 -3.4018 -3.4018 -3.3340 -3.3340 -3.2229 -3.2229 -3.0660 -3.0660 -3.0192 -3.0192 -2.9862 -2.9862 -2.9157 -2.9157 -1.8825 -1.8825 0.4131 0.4131 1.6183 1.6183 2.0050 2.0050 2.7972 2.7972 2.8674 2.8674 2.9042 2.9042 3.0091 3.0091 3.0427 3.0427 3.1008 3.1008 4.4269 4.4269 5.1204 5.1204 6.0419 6.0419 6.2632 6.2632 6.3789 6.3789 7.2420 7.2420 7.4932 7.4932 7.5235 7.5235 7.8546 7.8546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6077-0.3979 ( 32152 PWs) bands (ev): -16.0203 -16.0203 -16.0162 -16.0162 -15.7034 -15.7034 -15.6956 -15.6956 -7.8744 -7.8744 -6.9064 -6.9064 -6.8599 -6.8599 -5.0072 -5.0072 -4.8139 -4.8139 -4.6119 -4.6119 -4.4973 -4.4973 -4.4289 -4.4289 -4.2251 -4.2251 -3.4141 -3.4141 -3.3838 -3.3838 -3.3425 -3.3425 -3.1878 -3.1878 -3.1213 -3.1213 -3.0733 -3.0733 -2.9902 -2.9902 -2.9307 -2.9307 -1.9043 -1.9043 0.3846 0.3846 1.7143 1.7143 2.2109 2.2109 2.7382 2.7382 2.8084 2.8084 2.9103 2.9103 2.9656 2.9656 3.0340 3.0340 3.0845 3.0845 4.6274 4.6274 4.8904 4.8904 5.9846 5.9846 6.2644 6.2644 6.7289 6.7289 7.4884 7.4884 7.6872 7.6872 7.7527 7.7527 8.1597 8.1597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4974 0.1609 ( 32196 PWs) bands (ev): -16.0187 -16.0187 -16.0186 -16.0186 -15.7050 -15.7050 -15.6941 -15.6941 -7.8618 -7.8618 -6.8826 -6.8826 -6.8405 -6.8405 -4.9736 -4.9736 -4.8078 -4.8078 -4.6285 -4.6285 -4.5258 -4.5258 -4.4249 -4.4249 -4.2470 -4.2470 -3.4430 -3.4430 -3.3977 -3.3977 -3.3800 -3.3800 -3.2508 -3.2508 -3.1813 -3.1813 -3.0544 -3.0544 -2.9849 -2.9849 -2.9205 -2.9205 -1.9291 -1.9291 0.4409 0.4409 1.7904 1.7904 2.2161 2.2161 2.7356 2.7356 2.8633 2.8633 2.9532 2.9532 3.0352 3.0352 3.0786 3.0786 3.1488 3.1488 4.7616 4.7616 4.8602 4.8602 5.9948 5.9948 6.2274 6.2274 6.7342 6.7342 7.3554 7.3554 7.5394 7.5394 7.8359 7.8359 7.9259 7.9259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4974 0.5226 ( 32159 PWs) bands (ev): -16.0216 -16.0216 -16.0159 -16.0159 -15.7031 -15.7031 -15.6947 -15.6947 -7.8907 -7.8907 -6.9236 -6.9236 -6.8310 -6.8310 -4.9251 -4.9251 -4.8365 -4.8365 -4.5880 -4.5880 -4.4697 -4.4697 -4.3915 -4.3915 -4.2830 -4.2830 -3.4997 -3.4997 -3.4227 -3.4227 -3.3570 -3.3570 -3.2930 -3.2930 -3.1043 -3.1043 -3.0228 -3.0228 -2.9588 -2.9588 -2.9220 -2.9220 -1.9096 -1.9096 0.4631 0.4631 1.6630 1.6630 2.1059 2.1059 2.8436 2.8436 2.8747 2.8747 2.9454 2.9454 3.0518 3.0518 3.0903 3.0903 3.1506 3.1506 4.5352 4.5352 5.0422 5.0422 5.9305 5.9305 6.2034 6.2034 6.5163 6.5163 7.1721 7.1721 7.3874 7.3874 7.5961 7.5961 7.8130 7.8130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4974-0.5625 ( 32212 PWs) bands (ev): -16.0228 -16.0228 -16.0149 -16.0149 -15.7005 -15.7005 -15.6960 -15.6960 -7.9185 -7.9185 -6.9633 -6.9633 -6.8211 -6.8211 -4.9242 -4.9242 -4.8147 -4.8147 -4.4817 -4.4817 -4.4567 -4.4567 -4.3635 -4.3635 -4.3509 -4.3509 -3.4980 -3.4980 -3.4793 -3.4793 -3.3317 -3.3317 -3.3212 -3.3212 -3.0599 -3.0599 -2.9920 -2.9920 -2.9557 -2.9557 -2.9001 -2.9001 -1.8845 -1.8845 0.4872 0.4872 1.6107 1.6107 1.8730 1.8730 2.8445 2.8445 2.9179 2.9179 2.9433 2.9433 3.1253 3.1253 3.1463 3.1463 3.1733 3.1733 4.3429 4.3429 5.3032 5.3032 5.7447 5.7447 6.2443 6.2443 6.5292 6.5292 6.9867 6.9867 7.0080 7.0080 7.4191 7.4191 7.7302 7.7302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8563 0.1166 ( 32168 PWs) bands (ev): -16.0262 -16.0262 -16.0107 -16.0107 -15.7122 -15.7122 -15.6882 -15.6882 -7.8441 -7.8441 -6.8688 -6.8688 -6.8270 -6.8270 -4.9242 -4.9242 -4.7940 -4.7940 -4.6608 -4.6608 -4.5188 -4.5188 -4.3908 -4.3908 -4.2862 -4.2862 -3.4836 -3.4836 -3.4049 -3.4049 -3.3595 -3.3595 -3.3147 -3.3147 -3.1898 -3.1898 -3.1128 -3.1128 -3.0503 -3.0503 -2.9544 -2.9544 -1.9249 -1.9249 0.4906 0.4906 1.9235 1.9235 2.3830 2.3830 2.6867 2.6867 2.8281 2.8281 2.9843 2.9843 3.0465 3.0465 3.0971 3.0971 3.1272 3.1272 4.7823 4.7823 4.8830 4.8830 6.1279 6.1279 6.3273 6.3273 6.5595 6.5595 7.2591 7.2591 7.7327 7.7327 7.8827 7.8827 7.9944 7.9944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8563 0.4783 ( 32170 PWs) bands (ev): -16.0262 -16.0262 -16.0111 -16.0111 -15.7083 -15.7083 -15.6908 -15.6908 -7.8577 -7.8577 -6.8942 -6.8942 -6.8428 -6.8428 -4.9626 -4.9626 -4.8064 -4.8064 -4.6454 -4.6454 -4.4810 -4.4810 -4.3972 -4.3972 -4.2853 -4.2853 -3.4966 -3.4966 -3.3931 -3.3931 -3.3499 -3.3499 -3.2655 -3.2655 -3.1205 -3.1205 -3.0906 -3.0906 -2.9998 -2.9998 -2.9347 -2.9347 -1.9087 -1.9087 0.4506 0.4506 1.7075 1.7075 2.2971 2.2971 2.8175 2.8175 2.9212 2.9212 2.9591 2.9591 3.0083 3.0083 3.0929 3.0929 3.1237 3.1237 4.6312 4.6312 4.7739 4.7739 6.1236 6.1236 6.2662 6.2662 6.4499 6.4499 7.1844 7.1844 7.4827 7.4827 7.7944 7.7944 7.8587 7.8587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8563-0.6067 ( 32159 PWs) bands (ev): -16.0216 -16.0216 -16.0159 -16.0159 -15.7031 -15.7031 -15.6947 -15.6947 -7.8907 -7.8907 -6.9236 -6.9236 -6.8310 -6.8310 -4.9251 -4.9251 -4.8365 -4.8365 -4.5880 -4.5880 -4.4697 -4.4697 -4.3915 -4.3915 -4.2830 -4.2830 -3.4997 -3.4997 -3.4227 -3.4227 -3.3570 -3.3570 -3.2930 -3.2930 -3.1043 -3.1043 -3.0228 -3.0228 -2.9588 -2.9588 -2.9220 -2.9220 -1.9096 -1.9096 0.4631 0.4631 1.6630 1.6630 2.1059 2.1059 2.8436 2.8436 2.8747 2.8747 2.9454 2.9454 3.0518 3.0518 3.0903 3.0903 3.1506 3.1506 4.5352 4.5352 5.0422 5.0422 5.9305 5.9305 6.2034 6.2034 6.5163 6.5163 7.1721 7.1721 7.3874 7.3874 7.5961 7.5961 7.8130 7.8130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8563-0.2451 ( 32208 PWs) bands (ev): -16.0221 -16.0221 -16.0151 -16.0151 -15.7088 -15.7088 -15.6904 -15.6904 -7.8777 -7.8777 -6.8986 -6.8986 -6.8156 -6.8156 -4.8881 -4.8881 -4.7983 -4.7983 -4.6385 -4.6385 -4.4936 -4.4936 -4.3978 -4.3978 -4.2600 -4.2600 -3.5009 -3.5009 -3.4492 -3.4492 -3.4016 -3.4016 -3.3409 -3.3409 -3.1004 -3.1004 -3.0611 -3.0611 -3.0314 -3.0314 -2.9273 -2.9273 -1.9291 -1.9291 0.4986 0.4986 1.8666 1.8666 2.2400 2.2400 2.7891 2.7891 2.8894 2.8894 2.9081 2.9081 2.9847 2.9847 3.0642 3.0642 3.1175 3.1175 4.7451 4.7451 5.0389 5.0389 5.9962 5.9962 6.3632 6.3632 6.4281 6.4281 7.4029 7.4029 7.4238 7.4238 7.9297 7.9297 7.9330 7.9330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2206 0.2494 ( 32098 PWs) bands (ev): -16.0292 -16.0292 -16.0073 -16.0073 -15.7170 -15.7170 -15.6848 -15.6848 -7.8257 -7.8257 -6.8554 -6.8554 -6.8130 -6.8130 -4.8675 -4.8675 -4.7900 -4.7900 -4.7034 -4.7034 -4.4844 -4.4844 -4.3645 -4.3645 -4.3275 -4.3275 -3.5296 -3.5296 -3.4131 -3.4131 -3.3656 -3.3656 -3.3020 -3.3020 -3.2212 -3.2212 -3.1520 -3.1520 -3.1190 -3.1190 -3.0267 -3.0267 -1.9223 -1.9223 0.5472 0.5472 2.0844 2.0844 2.4676 2.4676 2.5499 2.5499 2.8209 2.8209 3.0160 3.0160 3.0835 3.0835 3.1740 3.1740 3.1760 3.1760 4.7537 4.7537 5.0106 5.0106 5.9378 5.9378 6.5807 6.5807 6.6527 6.6527 7.0878 7.0878 7.7045 7.7045 7.8042 7.8042 8.2247 8.2247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2206 0.6111 ( 32168 PWs) bands (ev): -16.0262 -16.0262 -16.0107 -16.0107 -15.7122 -15.7122 -15.6882 -15.6882 -7.8441 -7.8441 -6.8688 -6.8688 -6.8270 -6.8270 -4.9242 -4.9242 -4.7940 -4.7940 -4.6608 -4.6608 -4.5188 -4.5188 -4.3908 -4.3908 -4.2862 -4.2862 -3.4836 -3.4836 -3.4049 -3.4049 -3.3595 -3.3595 -3.3147 -3.3147 -3.1898 -3.1898 -3.1128 -3.1128 -3.0503 -3.0503 -2.9544 -2.9544 -1.9249 -1.9249 0.4906 0.4906 1.9235 1.9235 2.3830 2.3830 2.6867 2.6867 2.8281 2.8281 2.9843 2.9843 3.0464 3.0464 3.0971 3.0971 3.1272 3.1272 4.7823 4.7823 4.8830 4.8830 6.1279 6.1279 6.3273 6.3273 6.5595 6.5595 7.2591 7.2591 7.7327 7.7327 7.8827 7.8827 7.9944 7.9944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2206-0.4739 ( 32196 PWs) bands (ev): -16.0187 -16.0187 -16.0186 -16.0186 -15.7050 -15.7050 -15.6941 -15.6941 -7.8618 -7.8618 -6.8826 -6.8826 -6.8405 -6.8405 -4.9736 -4.9736 -4.8078 -4.8078 -4.6285 -4.6285 -4.5258 -4.5258 -4.4249 -4.4249 -4.2470 -4.2470 -3.4430 -3.4430 -3.3977 -3.3977 -3.3800 -3.3800 -3.2508 -3.2508 -3.1813 -3.1813 -3.0544 -3.0544 -2.9849 -2.9849 -2.9206 -2.9206 -1.9291 -1.9291 0.4409 0.4409 1.7904 1.7904 2.2161 2.2161 2.7356 2.7356 2.8633 2.8633 2.9532 2.9532 3.0352 3.0352 3.0786 3.0786 3.1488 3.1488 4.7616 4.7616 4.8602 4.8602 5.9948 5.9948 6.2274 6.2274 6.7342 6.7342 7.3554 7.3554 7.5394 7.5394 7.8359 7.8359 7.9259 7.9259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5239 ev ! total energy = -280.81671436 Ry Harris-Foulkes estimate = -280.81671436 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -29.72249068 Ry hartree contribution = 37.13367533 Ry xc contribution = -94.20002006 Ry ewald contribution = -194.02787896 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Cs2As3.save init_run : 13.55s CPU 13.70s WALL ( 1 calls) electrons : 491.80s CPU 503.70s WALL ( 1 calls) Called by init_run: wfcinit : 12.60s CPU 12.67s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 426.68s CPU 438.25s WALL ( 11 calls) sum_band : 60.84s CPU 61.11s WALL ( 11 calls) v_of_rho : 0.23s CPU 0.23s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.22s CPU 0.21s WALL ( 11 calls) newd : 4.20s CPU 4.22s WALL ( 11 calls) mix_rho : 0.16s CPU 0.16s WALL ( 11 calls) Called by c_bands: init_us_2 : 2.86s CPU 2.86s WALL ( 828 calls) cegterg : 375.51s CPU 386.65s WALL ( 396 calls) Called by sum_band: sum_band:bec : 0.35s CPU 0.37s WALL ( 396 calls) addusdens : 0.20s CPU 0.26s WALL ( 11 calls) Called by *egterg: h_psi : 308.06s CPU 309.03s WALL ( 1810 calls) s_psi : 15.10s CPU 15.05s WALL ( 1810 calls) g_psi : 0.70s CPU 0.71s WALL ( 1378 calls) cdiaghg : 20.43s CPU 20.67s WALL ( 1738 calls) cegterg:over : 14.88s CPU 14.88s WALL ( 1378 calls) cegterg:upda : 16.50s CPU 16.62s WALL ( 1378 calls) cegterg:last : 4.85s CPU 4.81s WALL ( 396 calls) cdiaghg:chol : 1.22s CPU 1.22s WALL ( 1738 calls) cdiaghg:inve : 0.80s CPU 0.86s WALL ( 1738 calls) cdiaghg:para : 1.52s CPU 1.53s WALL ( 3476 calls) Called by h_psi: h_psi:vloc : 265.83s CPU 266.78s WALL ( 1810 calls) h_psi:vnl : 40.56s CPU 40.52s WALL ( 1810 calls) add_vuspsi : 21.76s CPU 21.83s WALL ( 1810 calls) General routines calbec : 24.82s CPU 24.68s WALL ( 2206 calls) fft : 0.29s CPU 0.29s WALL ( 211 calls) fftw : 295.27s CPU 296.64s WALL ( 422832 calls) Parallel routines fft_scatter : 54.80s CPU 55.26s WALL ( 423043 calls) PWSCF : 8m37.64s CPU 8m54.95s WALL This run was terminated on: 19:43:29 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=