Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:44 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 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 322 95 26 21283 3428 506 Max 323 96 27 21287 3468 510 Sum 11625 3453 961 766275 124187 18285 bravais-lattice index = 14 lattice parameter (alat) = 20.1898 a.u. unit-cell volume = 2763.2317 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 20.189832 celldm(2)= 0.554193 celldm(3)= 0.632254 celldm(4)= 0.286023 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.554193 0.000000 ) a(3) = ( 0.000000 0.180839 0.605840 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.804425 -0.538608 ) b(3) = ( 0.000000 0.000000 1.650601 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) V 13.00 50.94150 V( 1.00) Ag 11.00 107.86820 Ag( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2770966 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.2770966 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.5502002), wk = 0.0555556 k( 3) = ( 0.0000000 0.4511062 -0.1346521), wk = 0.0555556 k( 4) = ( 0.0000000 0.4511062 0.4155482), wk = 0.0555556 k( 5) = ( 0.0000000 0.4511062 -0.6848523), wk = 0.0555556 k( 6) = ( 0.0000000 -0.9022125 0.2693042), wk = 0.0277778 k( 7) = ( 0.0000000 -0.9022125 0.8195044), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.5502002), wk = 0.1111111 k( 10) = ( 0.3333333 0.4511062 -0.1346521), wk = 0.1111111 k( 11) = ( 0.3333333 0.4511062 0.4155482), wk = 0.1111111 k( 12) = ( 0.3333333 0.4511062 -0.6848523), wk = 0.1111111 k( 13) = ( 0.3333333 -0.9022125 0.2693042), wk = 0.0555556 k( 14) = ( 0.3333333 -0.9022125 0.8195044), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 766275 G-vectors FFT dimensions: ( 180, 96, 108) Smooth grid: 124187 G-vectors FFT dimensions: ( 90, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.26 Mb ( 880, 168) NL pseudopotentials 4.57 Mb ( 440, 680) Each V/rho on FFT grid 0.79 Mb ( 51840) Each G-vector array 0.16 Mb ( 21286) G-vector shells 0.16 Mb ( 20587) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.02 Mb ( 880, 672) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 3.49 Mb ( 680, 2, 168) Arrays for rho mixing 6.33 Mb ( 51840, 8) Initial potential from superposition of free atoms starting charge 139.99636, renormalised to 140.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 15.8 secs per-process dynamical memory: 162.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 3.8 total cpu time spent up to now is 65.2 secs total energy = -767.38394454 Ry Harris-Foulkes estimate = -767.69137018 Ry estimated scf accuracy < 0.58139388 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 5.5 total cpu time spent up to now is 98.7 secs total energy = -767.06584915 Ry Harris-Foulkes estimate = -767.71539559 Ry estimated scf accuracy < 1.76414345 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 5.2 total cpu time spent up to now is 132.4 secs total energy = -767.21463014 Ry Harris-Foulkes estimate = -767.93823097 Ry estimated scf accuracy < 4.06893353 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-04, avg # of iterations = 5.4 total cpu time spent up to now is 165.7 secs total energy = -767.53244884 Ry Harris-Foulkes estimate = -767.58401106 Ry estimated scf accuracy < 0.13228457 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.45E-05, avg # of iterations = 4.4 total cpu time spent up to now is 192.6 secs total energy = -767.54801686 Ry Harris-Foulkes estimate = -767.56823045 Ry estimated scf accuracy < 0.08918424 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-05, avg # of iterations = 3.0 total cpu time spent up to now is 214.8 secs total energy = -767.55589531 Ry Harris-Foulkes estimate = -767.55896892 Ry estimated scf accuracy < 0.01260667 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-06, avg # of iterations = 3.4 total cpu time spent up to now is 239.4 secs total energy = -767.55753439 Ry Harris-Foulkes estimate = -767.55775600 Ry estimated scf accuracy < 0.00071305 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-07, avg # of iterations = 6.4 total cpu time spent up to now is 270.5 secs total energy = -767.55768694 Ry Harris-Foulkes estimate = -767.55771402 Ry estimated scf accuracy < 0.00006608 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-08, avg # of iterations = 4.0 total cpu time spent up to now is 298.0 secs total energy = -767.55770212 Ry Harris-Foulkes estimate = -767.55770852 Ry estimated scf accuracy < 0.00002462 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 2.0 total cpu time spent up to now is 321.2 secs total energy = -767.55770500 Ry Harris-Foulkes estimate = -767.55770610 Ry estimated scf accuracy < 0.00000288 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-09, avg # of iterations = 3.4 total cpu time spent up to now is 347.1 secs total energy = -767.55770554 Ry Harris-Foulkes estimate = -767.55770576 Ry estimated scf accuracy < 0.00000049 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-10, avg # of iterations = 2.9 total cpu time spent up to now is 372.6 secs total energy = -767.55770563 Ry Harris-Foulkes estimate = -767.55770567 Ry estimated scf accuracy < 0.00000013 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-11, avg # of iterations = 2.0 total cpu time spent up to now is 394.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15497 PWs) bands (ev): -58.1827 -58.1827 -58.1800 -58.1800 -32.5858 -32.5858 -32.5780 -32.5780 -31.8216 -31.8216 -31.8170 -31.8170 -31.6392 -31.6392 -31.6174 -31.6174 -9.9237 -9.9237 -9.7358 -9.7358 -8.5979 -8.5979 -8.4840 -8.4840 -7.2534 -7.2534 -6.7710 -6.7710 -6.7615 -6.7615 -6.6956 -6.6956 -6.5543 -6.5543 -6.4637 -6.4637 -6.3935 -6.3935 -6.3548 -6.3548 -3.9988 -3.9988 -3.4246 -3.4246 -1.8857 -1.8857 -1.7711 -1.7711 -0.3563 -0.3563 -0.0850 -0.0850 0.3359 0.3359 0.3395 0.3395 0.3765 0.3765 0.6109 0.6109 0.7484 0.7484 0.8478 0.8478 1.0707 1.0707 1.7612 1.7612 2.1616 2.1616 2.3650 2.3650 2.6876 2.6876 2.7191 2.7191 2.7559 2.7559 2.8311 2.8311 2.9372 2.9372 2.9885 2.9885 3.0067 3.0067 3.1619 3.1619 3.2398 3.2398 3.2706 3.2706 3.3746 3.3746 3.4570 3.4570 3.5439 3.5439 3.6645 3.6645 3.7915 3.7915 3.7995 3.7995 3.9169 3.9169 4.0791 4.0791 4.1108 4.1108 4.1520 4.1520 4.2768 4.2768 4.3238 4.3238 4.3709 4.3709 4.4466 4.4466 4.4789 4.4789 4.7271 4.7271 5.0229 5.0229 5.3765 5.3765 5.4519 5.4519 5.7091 5.7091 5.8800 5.8800 6.0288 6.0288 6.5201 6.5201 6.6225 6.6225 6.6450 6.6450 6.9710 6.9710 7.0428 7.0428 7.2724 7.2724 8.2560 8.2560 8.3633 8.3633 8.7063 8.7063 8.7500 8.7500 8.8571 8.8571 9.2292 9.2292 9.4232 9.4232 9.4719 9.4719 9.5135 9.5135 9.8638 9.8638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9322 0.9322 0.7256 0.7256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5502 ( 15543 PWs) bands (ev): -58.1827 -58.1827 -58.1800 -58.1800 -32.5858 -32.5858 -32.5779 -32.5779 -31.8216 -31.8216 -31.8170 -31.8170 -31.6392 -31.6392 -31.6174 -31.6174 -9.8633 -9.8633 -9.6866 -9.6866 -8.7125 -8.7125 -8.5737 -8.5737 -7.1755 -7.1755 -6.7583 -6.7583 -6.7545 -6.7545 -6.7489 -6.7489 -6.5731 -6.5731 -6.5151 -6.5151 -6.3775 -6.3775 -6.3724 -6.3724 -3.8235 -3.8235 -3.3113 -3.3113 -2.0245 -2.0245 -1.7839 -1.7839 -0.1793 -0.1793 0.0237 0.0237 0.2575 0.2575 0.3503 0.3503 0.4050 0.4050 0.8269 0.8269 0.8917 0.8917 0.8956 0.8956 1.0750 1.0750 1.5602 1.5602 2.1823 2.1823 2.4457 2.4457 2.4816 2.4816 2.5932 2.5932 2.7303 2.7303 2.8058 2.8058 2.9271 2.9271 2.9783 2.9783 3.0319 3.0319 3.1288 3.1288 3.1762 3.1762 3.2333 3.2333 3.2826 3.2826 3.4109 3.4109 3.4447 3.4447 3.5629 3.5629 3.6305 3.6305 3.7484 3.7484 3.7755 3.7755 3.9322 3.9322 4.0395 4.0395 4.0992 4.0992 4.2423 4.2423 4.3418 4.3418 4.3820 4.3820 4.4185 4.4185 4.6220 4.6220 4.8920 4.8920 5.1243 5.1243 5.2982 5.2982 5.5459 5.5459 5.5795 5.5795 5.8333 5.8333 5.8891 5.8891 6.6144 6.6144 6.6433 6.6433 6.7263 6.7263 7.0915 7.0915 7.1138 7.1138 7.2474 7.2474 8.2218 8.2218 8.4246 8.4246 8.5114 8.5114 8.7076 8.7076 9.0337 9.0337 9.2713 9.2713 9.3133 9.3133 9.5055 9.5055 9.6647 9.6647 9.6934 9.6934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9615 0.9615 0.7491 0.7491 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4511-0.1347 ( 15525 PWs) bands (ev): -58.1823 -58.1823 -58.1804 -58.1804 -32.5847 -32.5847 -32.5791 -32.5791 -31.8210 -31.8210 -31.8177 -31.8177 -31.6360 -31.6360 -31.6206 -31.6206 -9.8450 -9.8450 -9.7051 -9.7051 -8.5550 -8.5550 -8.4710 -8.4710 -7.2123 -7.2123 -7.0162 -7.0162 -6.8286 -6.8286 -6.7781 -6.7781 -6.6227 -6.6227 -6.5002 -6.5002 -6.4596 -6.4596 -6.4132 -6.4132 -3.7297 -3.7297 -3.2853 -3.2853 -1.8594 -1.8594 -1.7391 -1.7391 -0.2020 -0.2020 0.1463 0.1463 0.2954 0.2954 0.4041 0.4041 0.5514 0.5514 0.5748 0.5748 0.8735 0.8735 1.1171 1.1171 1.1219 1.1219 1.4623 1.4623 2.2788 2.2788 2.4298 2.4298 2.5106 2.5106 2.6128 2.6128 2.7270 2.7270 2.7573 2.7573 2.9141 2.9141 3.0467 3.0467 3.0869 3.0869 3.1502 3.1502 3.2005 3.2005 3.2538 3.2538 3.3065 3.3065 3.4079 3.4079 3.5384 3.5384 3.5977 3.5977 3.7008 3.7008 3.7504 3.7504 3.7814 3.7814 3.9879 3.9879 4.0484 4.0484 4.1280 4.1280 4.1629 4.1629 4.2670 4.2670 4.3669 4.3669 4.4337 4.4337 4.6409 4.6409 4.6651 4.6651 5.0164 5.0164 5.2831 5.2831 5.5017 5.5017 5.6928 5.6928 5.7832 5.7832 5.9483 5.9483 6.2610 6.2610 6.4725 6.4725 6.7593 6.7593 6.9625 6.9625 7.2192 7.2192 7.2842 7.2842 8.2605 8.2605 8.2663 8.2663 8.5658 8.5658 8.6212 8.6212 8.7261 8.7261 9.3745 9.3745 9.4567 9.4567 9.4774 9.4774 9.6769 9.6769 9.7533 9.7533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4511 0.4155 ( 15510 PWs) bands (ev): -58.1823 -58.1823 -58.1804 -58.1804 -32.5846 -32.5846 -32.5791 -32.5791 -31.8210 -31.8210 -31.8177 -31.8177 -31.6360 -31.6360 -31.6205 -31.6205 -9.8046 -9.8046 -9.6665 -9.6665 -8.6305 -8.6305 -8.5407 -8.5407 -7.1761 -7.1761 -6.9778 -6.9778 -6.8350 -6.8350 -6.7870 -6.7870 -6.5907 -6.5907 -6.5703 -6.5703 -6.4832 -6.4832 -6.4210 -6.4210 -3.6664 -3.6664 -3.2255 -3.2255 -1.8478 -1.8478 -1.6949 -1.6949 -0.1001 -0.1001 0.1940 0.1940 0.2889 0.2889 0.3229 0.3229 0.4808 0.4808 0.5894 0.5894 0.9536 0.9536 1.1369 1.1369 1.1777 1.1777 1.3818 1.3818 2.3904 2.3904 2.4728 2.4728 2.6368 2.6368 2.6557 2.6557 2.7131 2.7131 2.8301 2.8301 2.8847 2.8847 2.9109 2.9109 2.9730 2.9730 3.0713 3.0713 3.1401 3.1401 3.2000 3.2000 3.2244 3.2244 3.3542 3.3542 3.4863 3.4863 3.5498 3.5498 3.6265 3.6265 3.6510 3.6510 3.7852 3.7852 3.8813 3.8813 3.9438 3.9438 4.0900 4.0900 4.2335 4.2335 4.2712 4.2712 4.3614 4.3614 4.3942 4.3942 4.7474 4.7474 4.8219 4.8219 5.0274 5.0274 5.2143 5.2143 5.5842 5.5842 5.6114 5.6114 5.8861 5.8861 6.0273 6.0273 6.2868 6.2868 6.4643 6.4643 6.7159 6.7159 7.0103 7.0103 7.2369 7.2369 7.3180 7.3180 8.3237 8.3237 8.3578 8.3578 8.6019 8.6019 8.6995 8.6995 8.9001 8.9001 9.3100 9.3100 9.3799 9.3799 9.5191 9.5191 9.6063 9.6063 9.6363 9.6363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0142 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4511-0.6849 ( 15524 PWs) bands (ev): -58.1823 -58.1823 -58.1804 -58.1804 -32.5847 -32.5847 -32.5791 -32.5791 -31.8210 -31.8210 -31.8177 -31.8177 -31.6360 -31.6360 -31.6205 -31.6205 -9.7834 -9.7834 -9.6602 -9.6602 -8.6697 -8.6697 -8.5518 -8.5518 -7.1495 -7.1495 -7.0077 -7.0077 -6.8305 -6.8305 -6.7761 -6.7761 -6.6662 -6.6662 -6.5634 -6.5634 -6.4455 -6.4455 -6.4066 -6.4066 -3.5527 -3.5527 -3.2065 -3.2065 -1.9889 -1.9889 -1.7095 -1.7095 -0.0328 -0.0328 0.1772 0.1772 0.3194 0.3194 0.4268 0.4268 0.5109 0.5109 0.7492 0.7492 1.0251 1.0251 1.0596 1.0596 1.1811 1.1811 1.2735 1.2735 2.2943 2.2943 2.4293 2.4293 2.5209 2.5209 2.6464 2.6464 2.6780 2.6780 2.7249 2.7249 2.8077 2.8077 2.8684 2.8684 3.0525 3.0525 3.1133 3.1133 3.1642 3.1642 3.2552 3.2552 3.2821 3.2821 3.4194 3.4194 3.4744 3.4744 3.5734 3.5734 3.6370 3.6370 3.6673 3.6673 3.7932 3.7932 3.8287 3.8287 3.8977 3.8977 4.0241 4.0241 4.0725 4.0725 4.2036 4.2036 4.2978 4.2978 4.3652 4.3652 4.8293 4.8293 4.9474 4.9474 5.1315 5.1315 5.2982 5.2982 5.5429 5.5429 5.6114 5.6114 5.6745 5.6745 5.8218 5.8218 6.2442 6.2442 6.5046 6.5046 6.7626 6.7626 7.0858 7.0858 7.2544 7.2544 7.3474 7.3474 8.2285 8.2285 8.3751 8.3751 8.5710 8.5710 8.6715 8.6715 8.8637 8.8637 9.1497 9.1497 9.3653 9.3653 9.6149 9.6149 9.7353 9.7353 9.8889 9.8889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.9022 0.2693 ( 15504 PWs) bands (ev): -58.1814 -58.1814 -58.1814 -58.1814 -32.5819 -32.5819 -32.5819 -32.5819 -31.8194 -31.8194 -31.8194 -31.8194 -31.6282 -31.6282 -31.6282 -31.6282 -9.7157 -9.7157 -9.7157 -9.7157 -8.4839 -8.4839 -8.4839 -8.4839 -7.2246 -7.2246 -7.2246 -7.2246 -6.8550 -6.8550 -6.8550 -6.8550 -6.6355 -6.6355 -6.6355 -6.6355 -6.4758 -6.4758 -6.4758 -6.4758 -3.3328 -3.3328 -3.3328 -3.3328 -1.7799 -1.7799 -1.7799 -1.7799 0.0873 0.0873 0.0873 0.0873 0.4671 0.4671 0.4671 0.4671 0.6750 0.6750 0.6750 0.6750 1.0330 1.0330 1.0330 1.0330 1.6016 1.6016 1.6016 1.6016 2.2907 2.2907 2.2907 2.2907 2.5651 2.5651 2.5651 2.5651 2.6719 2.6719 2.6719 2.6719 2.7891 2.7891 2.7891 2.7891 2.8951 2.8951 2.8951 2.8951 3.0779 3.0779 3.0779 3.0779 3.3153 3.3153 3.3153 3.3153 3.5567 3.5567 3.5567 3.5567 3.6584 3.6584 3.6584 3.6584 3.8573 3.8573 3.8573 3.8573 4.0023 4.0023 4.0023 4.0023 4.0866 4.0866 4.0866 4.0866 4.4434 4.4434 4.4434 4.4434 4.8119 4.8119 4.8119 4.8119 5.2386 5.2386 5.2386 5.2386 5.6258 5.6258 5.6258 5.6258 5.7966 5.7966 5.7966 5.7966 6.1801 6.1801 6.1801 6.1801 6.8874 6.8874 6.8874 6.8874 7.2881 7.2881 7.2881 7.2881 8.3264 8.3264 8.3264 8.3264 8.4688 8.4688 8.4688 8.4688 8.8282 8.8282 8.8282 8.8282 9.4836 9.4836 9.4836 9.4836 9.8666 9.8666 9.8666 9.8666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9022 0.8195 ( 15513 PWs) bands (ev): -58.1814 -58.1814 -58.1814 -58.1814 -32.5819 -32.5819 -32.5819 -32.5819 -31.8194 -31.8194 -31.8194 -31.8194 -31.6282 -31.6282 -31.6282 -31.6282 -9.6852 -9.6852 -9.6730 -9.6730 -8.5612 -8.5612 -8.5386 -8.5386 -7.1888 -7.1888 -7.1872 -7.1872 -6.8791 -6.8791 -6.8587 -6.8587 -6.6611 -6.6611 -6.5940 -6.5940 -6.5586 -6.5586 -6.4651 -6.4651 -3.3195 -3.3195 -3.2465 -3.2465 -1.7705 -1.7705 -1.6789 -1.6789 0.1305 0.1305 0.1326 0.1326 0.3204 0.3204 0.4447 0.4447 0.6549 0.6549 0.6716 0.6716 1.0146 1.0146 1.2062 1.2062 1.5271 1.5271 1.5602 1.5602 2.3665 2.3665 2.3942 2.3942 2.4532 2.4532 2.5670 2.5670 2.6860 2.6860 2.7248 2.7248 2.7555 2.7555 2.7949 2.7949 2.8733 2.8733 2.9228 2.9228 3.0363 3.0363 3.1335 3.1335 3.2405 3.2405 3.3060 3.3060 3.4086 3.4086 3.4890 3.4890 3.6597 3.6597 3.7057 3.7057 3.7986 3.7986 3.8566 3.8566 3.9284 3.9284 3.9550 3.9550 4.0788 4.0788 4.1382 4.1382 4.3513 4.3513 4.5590 4.5590 4.7132 4.7132 4.8268 4.8268 5.2515 5.2515 5.3111 5.3111 5.5350 5.5350 5.5637 5.5637 5.9205 5.9205 5.9520 5.9520 6.1310 6.1310 6.2857 6.2857 6.7878 6.7878 6.8523 6.8523 7.3398 7.3398 7.3555 7.3555 8.3630 8.3630 8.4146 8.4146 8.5654 8.5654 8.5714 8.5714 9.0315 9.0315 9.0728 9.0728 9.2992 9.2992 9.3595 9.3595 9.7178 9.7178 9.7862 9.7862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 15526 PWs) bands (ev): -58.1827 -58.1827 -58.1800 -58.1800 -32.5858 -32.5858 -32.5780 -32.5780 -31.8216 -31.8216 -31.8170 -31.8170 -31.6392 -31.6392 -31.6174 -31.6174 -9.9004 -9.9004 -9.7647 -9.7647 -8.5838 -8.5838 -8.5005 -8.5005 -7.1675 -7.1675 -6.8394 -6.8394 -6.7685 -6.7685 -6.6880 -6.6880 -6.5364 -6.5364 -6.4929 -6.4929 -6.4195 -6.4195 -6.3501 -6.3501 -3.8647 -3.8647 -3.5391 -3.5391 -1.8621 -1.8621 -1.7975 -1.7975 -0.2846 -0.2846 -0.1399 -0.1399 0.3347 0.3347 0.3472 0.3472 0.3772 0.3772 0.5171 0.5171 0.6335 0.6335 0.9043 0.9043 1.1332 1.1332 1.6788 1.6788 2.1950 2.1950 2.5654 2.5654 2.6345 2.6345 2.7085 2.7085 2.7345 2.7345 2.8961 2.8961 2.9773 2.9773 3.0912 3.0912 3.1570 3.1570 3.2594 3.2594 3.3187 3.3187 3.4113 3.4113 3.4260 3.4260 3.4854 3.4854 3.5463 3.5463 3.5741 3.5741 3.6869 3.6869 3.7223 3.7223 3.7942 3.7942 3.8595 3.8595 3.8962 3.8962 4.2171 4.2171 4.2855 4.2855 4.3067 4.3067 4.3727 4.3727 4.4122 4.4122 4.5890 4.5890 4.7416 4.7416 4.7771 4.7771 5.3910 5.3910 5.4356 5.4356 5.7011 5.7011 5.8955 5.8955 5.9350 5.9350 6.5662 6.5662 6.6091 6.6091 6.6428 6.6428 7.0012 7.0012 7.0518 7.0518 7.2609 7.2609 8.2127 8.2127 8.3297 8.3297 8.6201 8.6201 8.7342 8.7342 9.2055 9.2055 9.4762 9.4762 9.4910 9.4910 9.5659 9.5659 9.5745 9.5745 9.8140 9.8140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9736 0.9736 0.7557 0.7557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.5502 ( 15524 PWs) bands (ev): -58.1827 -58.1827 -58.1800 -58.1800 -32.5858 -32.5858 -32.5779 -32.5779 -31.8216 -31.8216 -31.8170 -31.8170 -31.6392 -31.6392 -31.6174 -31.6174 -9.8440 -9.8440 -9.7102 -9.7102 -8.6894 -8.6894 -8.6017 -8.6017 -7.1124 -7.1124 -6.8086 -6.8086 -6.7479 -6.7479 -6.7299 -6.7299 -6.5490 -6.5490 -6.5075 -6.5075 -6.4468 -6.4468 -6.3812 -6.3812 -3.7286 -3.7286 -3.3960 -3.3960 -1.9636 -1.9636 -1.8392 -1.8392 -0.1203 -0.1203 -0.0113 -0.0113 0.2655 0.2655 0.3677 0.3677 0.4744 0.4744 0.6676 0.6676 0.7416 0.7416 0.9009 0.9009 1.0398 1.0398 1.5960 1.5960 2.2925 2.2925 2.4942 2.4942 2.5266 2.5266 2.6916 2.6916 2.8047 2.8047 2.8459 2.8459 2.9022 2.9022 2.9678 2.9678 3.0875 3.0875 3.1961 3.1961 3.2639 3.2639 3.3192 3.3192 3.3637 3.3637 3.4556 3.4556 3.5213 3.5213 3.5809 3.5809 3.6202 3.6202 3.6614 3.6614 3.7175 3.7175 3.8129 3.8129 3.8961 3.8961 4.0720 4.0720 4.1339 4.1339 4.2691 4.2691 4.3146 4.3146 4.3947 4.3947 4.5861 4.5861 4.8062 4.8062 4.9288 4.9288 5.2263 5.2263 5.6621 5.6621 5.6949 5.6949 5.7408 5.7408 5.9698 5.9698 6.5804 6.5804 6.6524 6.6524 6.7413 6.7413 7.0833 7.0833 7.1631 7.1631 7.2442 7.2442 8.1583 8.1583 8.4122 8.4122 8.4283 8.4283 8.7196 8.7196 9.2592 9.2592 9.3140 9.3140 9.4653 9.4653 9.5602 9.5602 9.7183 9.7183 9.7524 9.7524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.6051 0.6051 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.4511-0.1347 ( 15490 PWs) bands (ev): -58.1823 -58.1823 -58.1804 -58.1804 -32.5847 -32.5847 -32.5791 -32.5791 -31.8210 -31.8210 -31.8177 -31.8177 -31.6360 -31.6360 -31.6206 -31.6206 -9.8269 -9.8269 -9.7260 -9.7260 -8.5443 -8.5443 -8.4829 -8.4829 -7.1827 -7.1827 -7.0297 -7.0297 -6.8330 -6.8330 -6.7779 -6.7779 -6.5995 -6.5995 -6.5143 -6.5143 -6.4837 -6.4837 -6.4112 -6.4112 -3.6377 -3.6377 -3.3812 -3.3812 -1.8393 -1.8393 -1.7667 -1.7667 -0.1537 -0.1537 0.0795 0.0795 0.1857 0.1857 0.4396 0.4396 0.5484 0.5484 0.6532 0.6532 0.7780 0.7780 1.0706 1.0706 1.3160 1.3160 1.5316 1.5316 2.2659 2.2659 2.4150 2.4150 2.5411 2.5411 2.6670 2.6670 2.7672 2.7672 2.8641 2.8641 2.9273 2.9273 2.9990 2.9990 3.0483 3.0483 3.1512 3.1512 3.2442 3.2442 3.2844 3.2844 3.3579 3.3579 3.4316 3.4316 3.4905 3.4905 3.5733 3.5733 3.6171 3.6171 3.6880 3.6880 3.7659 3.7659 3.8313 3.8313 4.0003 4.0003 4.0413 4.0413 4.1742 4.1742 4.2869 4.2869 4.3374 4.3374 4.5533 4.5533 4.5944 4.5944 4.7120 4.7120 4.8972 4.8972 5.2840 5.2840 5.5311 5.5311 5.6654 5.6654 5.7027 5.7027 5.9326 5.9326 6.2704 6.2704 6.4965 6.4965 6.8168 6.8168 6.9857 6.9857 7.2127 7.2127 7.2863 7.2863 8.2414 8.2414 8.2683 8.2683 8.5410 8.5410 8.6708 8.6708 8.9269 8.9269 9.3949 9.3949 9.4985 9.4985 9.5949 9.5949 9.7389 9.7389 9.8839 9.8840 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4511 0.4155 ( 15518 PWs) bands (ev): -58.1823 -58.1823 -58.1804 -58.1804 -32.5846 -32.5846 -32.5791 -32.5791 -31.8210 -31.8210 -31.8177 -31.8177 -31.6360 -31.6360 -31.6205 -31.6205 -9.7876 -9.7876 -9.6860 -9.6860 -8.6170 -8.6170 -8.5560 -8.5560 -7.1446 -7.1446 -6.9932 -6.9932 -6.8287 -6.8287 -6.7938 -6.7938 -6.5947 -6.5947 -6.5769 -6.5769 -6.4750 -6.4750 -6.4332 -6.4332 -3.5821 -3.5821 -3.3167 -3.3167 -1.8178 -1.8178 -1.7370 -1.7370 -0.0580 -0.0580 0.1132 0.1132 0.2047 0.2047 0.3247 0.3247 0.5089 0.5089 0.6671 0.6671 0.9381 0.9381 1.0559 1.0559 1.2914 1.2914 1.5302 1.5302 2.3494 2.3494 2.5758 2.5758 2.6302 2.6302 2.6894 2.6894 2.7333 2.7333 2.8259 2.8259 2.8607 2.8607 2.9189 2.9189 2.9590 2.9590 3.0366 3.0366 3.1150 3.1150 3.1537 3.1537 3.2754 3.2754 3.3938 3.3938 3.4448 3.4448 3.5439 3.5439 3.5888 3.5888 3.6836 3.6836 3.7383 3.7383 3.8764 3.8764 3.9785 3.9785 4.0168 4.0168 4.1085 4.1085 4.1558 4.1558 4.2832 4.2832 4.5786 4.5786 4.7187 4.7187 4.8033 4.8033 5.0280 5.0280 5.2034 5.2034 5.6195 5.6195 5.7250 5.7250 5.8347 5.8347 5.8936 5.8936 6.2646 6.2646 6.5150 6.5150 6.7506 6.7506 7.0320 7.0320 7.2219 7.2219 7.3250 7.3250 8.2704 8.2704 8.3733 8.3733 8.5809 8.5809 8.6898 8.6898 9.0020 9.0020 9.3810 9.3810 9.4268 9.4268 9.4874 9.4874 9.5861 9.5861 9.7010 9.7011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.4511-0.6849 ( 15532 PWs) bands (ev): -58.1823 -58.1823 -58.1804 -58.1804 -32.5847 -32.5847 -32.5791 -32.5791 -31.8210 -31.8210 -31.8177 -31.8177 -31.6360 -31.6360 -31.6205 -31.6205 -9.7705 -9.7705 -9.6745 -9.6745 -8.6480 -8.6480 -8.5771 -8.5771 -7.1491 -7.1491 -7.0182 -7.0182 -6.8108 -6.8108 -6.7812 -6.7812 -6.6032 -6.6032 -6.5584 -6.5584 -6.4640 -6.4640 -6.4559 -6.4559 -3.5192 -3.5192 -3.2523 -3.2523 -1.9253 -1.9253 -1.7760 -1.7760 0.0021 0.0021 0.1642 0.1642 0.2257 0.2257 0.4399 0.4399 0.5836 0.5836 0.7434 0.7434 0.8893 0.8893 0.9661 0.9661 1.2625 1.2625 1.4974 1.4974 2.3348 2.3348 2.4331 2.4331 2.4964 2.4964 2.6068 2.6068 2.7649 2.7649 2.8061 2.8061 2.8577 2.8577 2.9204 2.9204 2.9937 2.9937 3.0830 3.0830 3.1575 3.1575 3.2283 3.2283 3.3156 3.3156 3.3854 3.3854 3.4424 3.4424 3.5418 3.5418 3.6030 3.6030 3.6678 3.6678 3.7897 3.7897 3.8268 3.8268 3.8917 3.8917 3.9958 3.9958 4.1296 4.1296 4.1652 4.1652 4.2524 4.2524 4.4833 4.4833 4.6906 4.6906 4.7655 4.7655 5.0028 5.0028 5.3376 5.3376 5.4670 5.4670 5.6570 5.6570 5.6990 5.6990 5.9244 5.9244 6.2121 6.2121 6.4983 6.4983 6.8059 6.8059 7.1119 7.1119 7.2495 7.2495 7.3561 7.3561 8.2424 8.2424 8.3466 8.3466 8.5703 8.5703 8.6054 8.6054 8.9937 8.9937 9.3775 9.3775 9.5038 9.5038 9.6609 9.6609 9.7985 9.7985 9.9553 9.9553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9022 0.2693 ( 15500 PWs) bands (ev): -58.1814 -58.1814 -58.1814 -58.1814 -32.5819 -32.5819 -32.5819 -32.5819 -31.8194 -31.8194 -31.8194 -31.8194 -31.6282 -31.6282 -31.6282 -31.6282 -9.7152 -9.7152 -9.7152 -9.7152 -8.4838 -8.4838 -8.4838 -8.4838 -7.2513 -7.2513 -7.2513 -7.2513 -6.8276 -6.8276 -6.8274 -6.8274 -6.6071 -6.6071 -6.6065 -6.6065 -6.5010 -6.5010 -6.5006 -6.5006 -3.3447 -3.3447 -3.3447 -3.3447 -1.7863 -1.7863 -1.7863 -1.7863 0.0069 0.0069 0.0070 0.0070 0.6026 0.6026 0.6044 0.6044 0.6633 0.6633 0.6663 0.6663 1.0263 1.0263 1.0274 1.0274 1.6902 1.6902 1.6913 1.6913 2.2231 2.2231 2.2247 2.2247 2.4849 2.4849 2.5038 2.5038 2.7074 2.7074 2.7087 2.7087 2.7932 2.7932 2.8029 2.8029 2.9359 2.9359 2.9513 2.9513 3.1732 3.1732 3.1828 3.1828 3.3276 3.3276 3.3335 3.3335 3.3944 3.3944 3.4110 3.4110 3.5900 3.5900 3.6631 3.6631 3.8033 3.8033 3.8631 3.8631 3.9548 3.9548 3.9579 3.9579 4.1423 4.1423 4.1611 4.1611 4.4248 4.4248 4.4271 4.4271 4.7574 4.7574 4.7669 4.7669 5.2067 5.2067 5.2187 5.2187 5.5614 5.5614 5.5699 5.5699 5.7382 5.7382 5.7475 5.7475 6.3104 6.3104 6.3145 6.3145 6.9138 6.9138 6.9140 6.9140 7.2760 7.2760 7.2776 7.2776 8.3558 8.3558 8.3601 8.3601 8.4646 8.4646 8.4652 8.4652 9.0340 9.0340 9.0348 9.0348 9.6081 9.6081 9.6099 9.6099 9.9020 9.9020 9.9076 9.9076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9022 0.8195 ( 15516 PWs) bands (ev): -58.1814 -58.1814 -58.1814 -58.1814 -32.5819 -32.5819 -32.5819 -32.5819 -31.8194 -31.8194 -31.8194 -31.8194 -31.6282 -31.6282 -31.6282 -31.6282 -9.6818 -9.6818 -9.6755 -9.6755 -8.5555 -8.5555 -8.5442 -8.5442 -7.2161 -7.2161 -7.2083 -7.2083 -6.8510 -6.8510 -6.8391 -6.8391 -6.6636 -6.6636 -6.6054 -6.6054 -6.5251 -6.5251 -6.4723 -6.4723 -3.3238 -3.3238 -3.2711 -3.2711 -1.7735 -1.7735 -1.6971 -1.6971 0.0527 0.0527 0.0620 0.0620 0.4239 0.4239 0.4951 0.4951 0.6604 0.6604 0.7235 0.7235 1.1051 1.1051 1.2176 1.2176 1.5847 1.5847 1.6189 1.6189 2.2694 2.2694 2.3057 2.3057 2.5191 2.5191 2.5835 2.5835 2.6441 2.6441 2.6990 2.6990 2.7266 2.7266 2.7696 2.7696 2.8646 2.8646 2.9216 2.9216 3.0986 3.0986 3.1836 3.1836 3.2577 3.2577 3.3213 3.3213 3.4337 3.4337 3.5064 3.5064 3.5217 3.5217 3.6654 3.6654 3.7425 3.7425 3.8022 3.8022 3.8984 3.8984 3.9798 3.9798 4.0176 4.0176 4.1528 4.1528 4.4858 4.4858 4.5221 4.5221 4.6169 4.6169 4.7639 4.7639 5.2106 5.2106 5.3512 5.3512 5.6195 5.6195 5.6913 5.6913 5.7634 5.7634 5.8344 5.8344 6.2504 6.2504 6.3013 6.3013 6.7975 6.7975 6.8942 6.8942 7.3251 7.3251 7.3312 7.3312 8.4231 8.4231 8.4566 8.4566 8.5045 8.5045 8.6163 8.6163 9.1277 9.1277 9.2362 9.2362 9.2916 9.2916 9.3780 9.3780 9.7332 9.7332 9.8175 9.8176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.6582 ev ! total energy = -767.55770565 Ry Harris-Foulkes estimate = -767.55770565 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -344.60662025 Ry hartree contribution = 238.95388313 Ry xc contribution = -164.21974562 Ry ewald contribution = -497.68484591 Ry smearing contrib. (-TS) = -0.00037700 Ry convergence has been achieved in 13 iterations Writing output data file VAgxPS3x2.save init_run : 10.23s CPU 11.12s WALL ( 1 calls) electrons : 353.56s CPU 379.20s WALL ( 1 calls) Called by init_run: wfcinit : 6.47s CPU 6.55s WALL ( 1 calls) potinit : 0.71s CPU 0.72s WALL ( 1 calls) Called by electrons: c_bands : 266.35s CPU 272.02s WALL ( 14 calls) sum_band : 69.78s CPU 80.33s WALL ( 14 calls) v_of_rho : 0.63s CPU 0.63s WALL ( 14 calls) v_h : 0.05s CPU 0.05s WALL ( 14 calls) v_xc : 0.58s CPU 0.58s WALL ( 14 calls) newd : 17.17s CPU 27.26s WALL ( 14 calls) mix_rho : 0.33s CPU 0.35s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.33s CPU 1.27s WALL ( 406 calls) cegterg : 248.34s CPU 253.87s WALL ( 196 calls) Called by sum_band: sum_band:bec : 4.92s CPU 4.94s WALL ( 196 calls) addusdens : 16.47s CPU 26.83s WALL ( 14 calls) Called by *egterg: h_psi : 144.98s CPU 146.17s WALL ( 970 calls) s_psi : 28.44s CPU 28.46s WALL ( 970 calls) g_psi : 0.30s CPU 0.32s WALL ( 760 calls) cdiaghg : 48.37s CPU 48.98s WALL ( 942 calls) cegterg:over : 11.94s CPU 12.00s WALL ( 760 calls) cegterg:upda : 10.32s CPU 10.32s WALL ( 760 calls) cegterg:last : 3.70s CPU 3.71s WALL ( 196 calls) cdiaghg:chol : 3.22s CPU 3.23s WALL ( 942 calls) cdiaghg:inve : 2.45s CPU 2.51s WALL ( 942 calls) cdiaghg:para : 4.48s CPU 4.47s WALL ( 1884 calls) Called by h_psi: h_psi:vloc : 99.25s CPU 100.03s WALL ( 970 calls) h_psi:vnl : 44.89s CPU 45.31s WALL ( 970 calls) add_vuspsi : 23.56s CPU 23.84s WALL ( 970 calls) General routines calbec : 28.93s CPU 29.08s WALL ( 1166 calls) fft : 1.34s CPU 1.40s WALL ( 428 calls) ffts : 0.05s CPU 0.05s WALL ( 112 calls) fftw : 103.08s CPU 104.09s WALL ( 424600 calls) interpolate : 0.35s CPU 0.36s WALL ( 112 calls) Parallel routines fft_scatter : 33.40s CPU 33.91s WALL ( 425140 calls) PWSCF : 6m12.26s CPU 6m42.05s WALL This run was terminated on: 19:20:26 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=