Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:28:14 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 105 52 14 9347 3252 474 Max 106 53 15 9354 3272 481 Sum 3781 1879 511 336531 117401 17119 bravais-lattice index = 14 lattice parameter (alat) = 9.1992 a.u. unit-cell volume = 1214.1694 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 80.0000 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)= 9.199186 celldm(2)= 1.000000 celldm(3)= 1.800945 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.800945 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.555264 ) 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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. # 4 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 S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) V 13.00 50.94150 V( 1.00) Cs 9.00 132.90550 Cs( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 22 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1850880), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1850880), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1850880), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1850880), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1850880), wk = 0.0555556 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 12) = ( 0.1666667 0.4811252 0.1850880), wk = 0.0555556 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1850880), wk = 0.0185185 k( 15) = ( 0.0000000 -0.1924501 0.1850880), wk = 0.0555556 k( 16) = ( 0.0000000 -0.3849002 0.1850880), wk = 0.0555556 k( 17) = ( -0.1666667 -0.2886751 0.1850880), wk = 0.0555556 k( 18) = ( -0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 19) = ( -0.1666667 -0.4811252 0.1850880), wk = 0.0555556 k( 20) = ( -0.1666667 0.4811252 -0.1850880), wk = 0.0555556 k( 21) = ( -0.5000000 0.0962250 -0.1850880), wk = 0.0555556 k( 22) = ( -0.3333333 -0.5773503 0.1850880), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 15) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.0555556 k( 18) = ( -0.1666667 0.5000000 -0.0000000), wk = 0.0555556 k( 19) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0555556 k( 20) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.0555556 k( 21) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 k( 22) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0185185 Dense grid: 336531 G-vectors FFT dimensions: ( 75, 75, 135) Smooth grid: 117401 G-vectors FFT dimensions: ( 54, 54, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.32 Mb ( 884, 98) NL pseudopotentials 1.86 Mb ( 442, 276) Each V/rho on FFT grid 0.34 Mb ( 22500) Each G-vector array 0.07 Mb ( 9349) G-vector shells 0.03 Mb ( 4137) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.29 Mb ( 884, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.83 Mb ( 276, 2, 98) Arrays for rho mixing 2.75 Mb ( 22500, 8) Initial potential from superposition of free atoms starting charge 81.96083, renormalised to 82.00000 Starting wfc are 110 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 150.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 total cpu time spent up to now is 26.3 secs total energy = -484.99026821 Ry Harris-Foulkes estimate = -487.14149223 Ry estimated scf accuracy < 2.92757088 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 4.4 total cpu time spent up to now is 44.2 secs total energy = -482.59365492 Ry Harris-Foulkes estimate = -487.76483984 Ry estimated scf accuracy < 16.65003248 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 6.0 total cpu time spent up to now is 59.5 secs total energy = -485.54434026 Ry Harris-Foulkes estimate = -487.64496489 Ry estimated scf accuracy < 8.58541484 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 5.7 total cpu time spent up to now is 73.2 secs total energy = -486.30722696 Ry Harris-Foulkes estimate = -486.37765297 Ry estimated scf accuracy < 0.41903620 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-04, avg # of iterations = 6.6 total cpu time spent up to now is 90.7 secs total energy = -486.36724683 Ry Harris-Foulkes estimate = -486.39839700 Ry estimated scf accuracy < 0.16968012 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 1.9 total cpu time spent up to now is 100.9 secs total energy = -486.35950422 Ry Harris-Foulkes estimate = -486.37330423 Ry estimated scf accuracy < 0.09100791 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 2.3 total cpu time spent up to now is 111.3 secs total energy = -486.35657366 Ry Harris-Foulkes estimate = -486.36545473 Ry estimated scf accuracy < 0.04195839 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-05, avg # of iterations = 4.6 total cpu time spent up to now is 123.1 secs total energy = -486.35952339 Ry Harris-Foulkes estimate = -486.36140563 Ry estimated scf accuracy < 0.00825409 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 6.5 total cpu time spent up to now is 142.5 secs total energy = -486.36135581 Ry Harris-Foulkes estimate = -486.36295658 Ry estimated scf accuracy < 0.00474203 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-06, avg # of iterations = 2.3 total cpu time spent up to now is 153.1 secs total energy = -486.36072260 Ry Harris-Foulkes estimate = -486.36162677 Ry estimated scf accuracy < 0.00205774 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-06, avg # of iterations = 5.3 total cpu time spent up to now is 171.1 secs total energy = -486.36148763 Ry Harris-Foulkes estimate = -486.36158665 Ry estimated scf accuracy < 0.00032459 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-07, avg # of iterations = 1.4 total cpu time spent up to now is 181.1 secs total energy = -486.36141552 Ry Harris-Foulkes estimate = -486.36149840 Ry estimated scf accuracy < 0.00015069 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 4.2 total cpu time spent up to now is 198.1 secs total energy = -486.36149041 Ry Harris-Foulkes estimate = -486.36150656 Ry estimated scf accuracy < 0.00005104 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-08, avg # of iterations = 1.9 total cpu time spent up to now is 208.3 secs total energy = -486.36148598 Ry Harris-Foulkes estimate = -486.36149264 Ry estimated scf accuracy < 0.00001790 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 3.8 total cpu time spent up to now is 223.3 secs total energy = -486.36149252 Ry Harris-Foulkes estimate = -486.36149284 Ry estimated scf accuracy < 0.00000100 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 5.5 total cpu time spent up to now is 236.5 secs total energy = -486.36149260 Ry Harris-Foulkes estimate = -486.36149271 Ry estimated scf accuracy < 0.00000031 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-10, avg # of iterations = 4.1 total cpu time spent up to now is 251.1 secs total energy = -486.36149269 Ry Harris-Foulkes estimate = -486.36149269 Ry estimated scf accuracy < 0.00000007 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-11, avg # of iterations = 2.9 total cpu time spent up to now is 262.3 secs total energy = -486.36149267 Ry Harris-Foulkes estimate = -486.36149270 Ry estimated scf accuracy < 0.00000006 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-11, avg # of iterations = 2.5 total cpu time spent up to now is 273.8 secs total energy = -486.36149268 Ry Harris-Foulkes estimate = -486.36149268 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-11, avg # of iterations = 3.2 total cpu time spent up to now is 284.9 secs total energy = -486.36149267 Ry Harris-Foulkes estimate = -486.36149268 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 3.3 total cpu time spent up to now is 297.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14621 PWs) bands (ev): -58.7837 -58.7837 -33.2119 -33.2119 -32.4312 -32.4312 -32.2957 -32.2957 -19.4676 -19.4676 -19.3339 -19.3339 -15.2011 -15.2011 -15.1306 -15.1306 -15.1206 -15.1206 -15.0285 -15.0285 -15.0080 -15.0080 -15.0061 -15.0061 -13.4242 -13.4242 -5.6867 -5.6867 -5.0095 -5.0095 -3.1121 -3.1121 -3.0975 -3.0975 -2.8426 -2.8426 -2.8002 -2.8002 -2.2031 -2.2031 -2.1624 -2.1624 -1.9058 -1.9058 -0.8536 -0.8536 -0.8131 -0.8131 0.0551 0.0551 0.0563 0.0563 0.2023 0.2023 1.1179 1.1179 1.1666 1.1666 1.2093 1.2093 1.2260 1.2260 1.6788 1.6788 1.7635 1.7635 1.7905 1.7905 2.4840 2.4840 2.7666 2.7666 3.3000 3.3000 3.3132 3.3132 3.3514 3.3514 3.3794 3.3794 6.7852 6.7852 6.8205 6.8205 6.8446 6.8446 8.7647 8.7647 8.7713 8.7713 9.9893 9.9893 11.5855 11.5855 11.9292 11.9292 12.1169 12.1183 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 0.9912 0.9912 0.8941 0.8941 0.5894 0.5894 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 0.1851 ( 14657 PWs) bands (ev): -58.7837 -58.7837 -33.2119 -33.2119 -32.4312 -32.4312 -32.2957 -32.2957 -19.4648 -19.4648 -19.3371 -19.3371 -15.1672 -15.1672 -15.1298 -15.1298 -15.1207 -15.1207 -15.0522 -15.0522 -15.0199 -15.0199 -15.0080 -15.0080 -13.4211 -13.4211 -5.6950 -5.6950 -4.9938 -4.9938 -3.1228 -3.1228 -3.1011 -3.1011 -2.8257 -2.8257 -2.7957 -2.7957 -2.2311 -2.2311 -2.1046 -2.1046 -1.9789 -1.9789 -0.9240 -0.9240 -0.8330 -0.8330 0.0941 0.0941 0.1168 0.1168 0.4444 0.4444 0.9715 0.9715 0.9801 0.9801 1.3883 1.3883 1.4438 1.4438 1.5382 1.5382 1.6775 1.6775 1.7087 1.7087 2.4849 2.4849 2.7445 2.7445 3.2420 3.2420 3.2561 3.2561 3.4112 3.4112 3.4389 3.4389 6.7922 6.7922 6.8263 6.8263 6.8506 6.8506 8.7871 8.7871 8.7923 8.7923 10.3440 10.3440 11.3133 11.3133 11.6115 11.6115 12.0517 12.0518 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 0.9854 0.9854 0.8466 0.8466 0.4799 0.4799 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 0.1925-0.0000 ( 14635 PWs) bands (ev): -58.7837 -58.7837 -33.2119 -33.2119 -32.4313 -32.4313 -32.2960 -32.2960 -19.4421 -19.4421 -19.3332 -19.3332 -15.2137 -15.2137 -15.1348 -15.1348 -15.1228 -15.1228 -15.0527 -15.0527 -15.0280 -15.0280 -15.0118 -15.0118 -13.4284 -13.4284 -5.5423 -5.5423 -5.0277 -5.0277 -3.0820 -3.0820 -3.0279 -3.0279 -2.8734 -2.8734 -2.7595 -2.7595 -2.3500 -2.3500 -2.0099 -2.0099 -1.9133 -1.9133 -0.9217 -0.9217 -0.8407 -0.8407 0.0426 0.0426 0.1453 0.1453 0.2535 0.2535 1.0794 1.0794 1.1697 1.1697 1.2116 1.2116 1.2475 1.2475 1.4671 1.4671 1.6805 1.6805 1.7304 1.7304 2.6332 2.6332 2.7301 2.7301 3.1802 3.1802 3.2714 3.2714 3.3145 3.3145 3.3347 3.3347 6.7983 6.7983 6.8712 6.8712 6.9058 6.9058 8.7145 8.7145 8.7646 8.7646 10.4118 10.4118 11.4726 11.4726 11.7589 11.7589 12.1892 12.1892 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 0.9774 0.9774 0.1686 0.1686 0.0157 0.0157 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 0.1925 0.1851 ( 14659 PWs) bands (ev): -58.7837 -58.7837 -33.2119 -33.2119 -32.4313 -32.4313 -32.2960 -32.2960 -19.4397 -19.4397 -19.3358 -19.3358 -15.1970 -15.1970 -15.1344 -15.1344 -15.1231 -15.1231 -15.0589 -15.0589 -15.0332 -15.0332 -15.0184 -15.0184 -13.4270 -13.4270 -5.5444 -5.5444 -5.0211 -5.0211 -3.0913 -3.0913 -3.0251 -3.0251 -2.8694 -2.8694 -2.7601 -2.7601 -2.3481 -2.3481 -2.0022 -2.0022 -1.9510 -1.9510 -0.9576 -0.9576 -0.8377 -0.8377 0.0841 0.0841 0.1985 0.1985 0.4247 0.4247 0.9297 0.9297 1.0250 1.0250 1.1978 1.1978 1.3731 1.3731 1.4960 1.4960 1.6419 1.6419 1.7001 1.7001 2.6325 2.6325 2.7154 2.7154 3.1180 3.1180 3.2254 3.2254 3.3599 3.3599 3.4164 3.4164 6.8003 6.8003 6.8717 6.8717 6.9076 6.9076 8.7055 8.7055 8.7608 8.7608 10.7641 10.7641 11.4266 11.4266 11.6364 11.6364 11.9642 11.9643 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 0.9739 0.9739 0.1639 0.1639 0.0138 0.0138 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 0.3849-0.0000 ( 14657 PWs) bands (ev): -58.7837 -58.7837 -33.2120 -33.2120 -32.4313 -32.4313 -32.2965 -32.2965 -19.3874 -19.3874 -19.3339 -19.3339 -15.2905 -15.2905 -15.1394 -15.1394 -15.1207 -15.1207 -15.0790 -15.0790 -15.0473 -15.0473 -15.0221 -15.0221 -13.4394 -13.4394 -5.2559 -5.2559 -5.0023 -5.0023 -3.2481 -3.2481 -3.0042 -3.0042 -2.7183 -2.7183 -2.6089 -2.6089 -2.4535 -2.4535 -1.9172 -1.9172 -1.8855 -1.8855 -1.0204 -1.0204 -0.8098 -0.8098 -0.0260 -0.0260 0.3046 0.3046 0.4021 0.4021 0.7865 0.7865 1.0821 1.0821 1.1226 1.1226 1.2386 1.2386 1.2989 1.2989 1.5587 1.5587 1.6317 1.6317 2.5667 2.5667 2.7813 2.7813 3.0506 3.0506 3.2524 3.2524 3.3168 3.3168 3.3413 3.3413 6.7575 6.7575 6.9562 6.9562 7.0086 7.0086 8.6931 8.6931 8.7513 8.7513 10.9792 10.9792 11.4683 11.4683 12.1464 12.1464 12.4738 12.4738 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 0.9988 0.9988 0.0004 0.0004 0.0000 0.0000 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 0.3849 0.1851 ( 14671 PWs) bands (ev): -58.7837 -58.7837 -33.2120 -33.2120 -32.4313 -32.4313 -32.2965 -32.2965 -19.3862 -19.3862 -19.3352 -19.3352 -15.2905 -15.2905 -15.1401 -15.1401 -15.1207 -15.1207 -15.0745 -15.0745 -15.0476 -15.0476 -15.0254 -15.0254 -13.4395 -13.4395 -5.2719 -5.2719 -4.9810 -4.9810 -3.2410 -3.2410 -3.0387 -3.0387 -2.7020 -2.7020 -2.6099 -2.6099 -2.4456 -2.4456 -1.9414 -1.9414 -1.8564 -1.8564 -1.0345 -1.0345 -0.8503 -0.8503 0.0663 0.0663 0.3222 0.3222 0.4310 0.4310 0.8169 0.8169 0.9206 0.9206 1.1144 1.1144 1.2684 1.2684 1.3791 1.3791 1.5150 1.5150 1.5721 1.5721 2.5961 2.5961 2.7986 2.7986 3.0515 3.0515 3.2486 3.2486 3.2714 3.2714 3.3899 3.3899 6.7567 6.7567 6.9553 6.9553 7.0054 7.0054 8.6768 8.6768 8.7438 8.7438 10.9904 10.9904 11.8502 11.8502 11.9553 11.9553 12.2388 12.2388 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 0.9989 0.9989 0.0004 0.0004 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 14700 PWs) bands (ev): -58.7837 -58.7837 -33.2121 -33.2121 -32.4314 -32.4314 -32.2967 -32.2967 -19.3476 -19.3476 -19.3459 -19.3459 -15.3437 -15.3437 -15.1373 -15.1373 -15.1097 -15.1097 -15.1028 -15.1028 -15.0361 -15.0361 -15.0358 -15.0358 -13.4461 -13.4461 -5.1770 -5.1770 -4.8817 -4.8817 -3.4056 -3.4056 -2.9527 -2.9527 -2.7094 -2.7094 -2.5329 -2.5329 -2.4205 -2.4205 -1.9030 -1.9030 -1.8491 -1.8491 -1.0495 -1.0495 -0.7530 -0.7530 -0.0837 -0.0837 0.4208 0.4208 0.4502 0.4502 0.5314 0.5314 0.9862 0.9862 1.1627 1.1627 1.2070 1.2070 1.2468 1.2468 1.5014 1.5014 1.5815 1.5815 2.4753 2.4753 2.6892 2.6892 3.1390 3.1390 3.2963 3.2963 3.3107 3.3107 3.3663 3.3663 6.7326 6.7326 6.9692 6.9692 7.0481 7.0481 8.7249 8.7249 8.7454 8.7454 10.8478 10.8478 12.3239 12.3239 12.3572 12.3572 12.4555 12.4555 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 0.9998 0.9998 0.0002 0.0002 0.0000 0.0000 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 = 0.0000-0.5774 0.1851 ( 14674 PWs) bands (ev): -58.7837 -58.7837 -33.2121 -33.2121 -32.4314 -32.4314 -32.2967 -32.2967 -19.3472 -19.3472 -19.3463 -19.3463 -15.3435 -15.3435 -15.1409 -15.1409 -15.1094 -15.1094 -15.1029 -15.1029 -15.0371 -15.0371 -15.0315 -15.0315 -13.4462 -13.4462 -5.2106 -5.2106 -4.8359 -4.8359 -3.4106 -3.4106 -3.0052 -3.0052 -2.6360 -2.6360 -2.5442 -2.5442 -2.4438 -2.4438 -1.9191 -1.9191 -1.7993 -1.7993 -1.0837 -1.0837 -0.8277 -0.8277 0.0405 0.0405 0.3655 0.3655 0.4021 0.4021 0.6850 0.6850 1.0019 1.0019 1.1394 1.1394 1.2156 1.2156 1.3062 1.3062 1.3865 1.3865 1.4712 1.4712 2.5545 2.5545 2.7602 2.7602 3.1221 3.1221 3.2419 3.2419 3.2988 3.2988 3.3630 3.3630 6.7337 6.7337 6.9733 6.9733 7.0518 7.0518 8.7373 8.7373 8.7522 8.7522 10.8245 10.8245 12.0758 12.0758 12.3349 12.3349 12.6215 12.6216 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 0.9998 0.9998 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 k = 0.1667 0.2887-0.0000 ( 14657 PWs) bands (ev): -58.7837 -58.7837 -33.2120 -33.2120 -32.4313 -32.4313 -32.2963 -32.2963 -19.4022 -19.4022 -19.3328 -19.3328 -15.2634 -15.2634 -15.1412 -15.1412 -15.1230 -15.1230 -15.0736 -15.0736 -15.0454 -15.0454 -15.0189 -15.0189 -13.4363 -13.4363 -5.3063 -5.3063 -5.0397 -5.0397 -3.1855 -3.1855 -2.9241 -2.9241 -2.8550 -2.8550 -2.6530 -2.6530 -2.4218 -2.4218 -1.9920 -1.9920 -1.8499 -1.8499 -0.9878 -0.9878 -0.8471 -0.8471 0.0492 0.0492 0.1579 0.1579 0.4131 0.4131 0.8853 0.8853 1.0556 1.0556 1.2030 1.2030 1.2695 1.2695 1.3652 1.3652 1.5517 1.5517 1.6488 1.6488 2.6247 2.6247 2.8047 2.8047 3.0724 3.0724 3.2245 3.2245 3.2675 3.2675 3.3301 3.3301 6.8231 6.8231 6.8773 6.8773 7.0042 7.0042 8.6936 8.6936 8.7439 8.7439 11.1061 11.1061 11.2120 11.2120 11.8865 11.8865 12.4165 12.4165 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 0.8750 0.8750 0.1152 0.1152 0.0000 0.0000 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 = 0.1667 0.2887 0.1851 ( 14669 PWs) bands (ev): -58.7837 -58.7837 -33.2120 -33.2120 -32.4313 -32.4313 -32.2963 -32.2963 -19.4005 -19.4005 -19.3346 -19.3346 -15.2612 -15.2612 -15.1429 -15.1429 -15.1217 -15.1217 -15.0698 -15.0698 -15.0435 -15.0435 -15.0265 -15.0265 -13.4363 -13.4363 -5.2959 -5.2959 -5.0491 -5.0491 -3.1846 -3.1846 -2.9310 -2.9310 -2.8556 -2.8556 -2.6035 -2.6035 -2.4798 -2.4798 -1.9997 -1.9997 -1.8515 -1.8515 -1.0145 -1.0145 -0.8189 -0.8189 0.0758 0.0758 0.2855 0.2855 0.4021 0.4021 0.9570 0.9570 1.0025 1.0025 1.0702 1.0702 1.1570 1.1570 1.4251 1.4251 1.5150 1.5150 1.7062 1.7062 2.6191 2.6191 2.8270 2.8270 3.0792 3.0792 3.1633 3.1633 3.2819 3.2819 3.3764 3.3764 6.8238 6.8238 6.8752 6.8752 7.0020 7.0020 8.6803 8.6803 8.7512 8.7512 11.1871 11.1871 11.4000 11.4000 11.8683 11.8683 12.1518 12.1518 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 0.8687 0.8687 0.1318 0.1318 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 14693 PWs) bands (ev): -58.7837 -58.7837 -33.2121 -33.2121 -32.4314 -32.4314 -32.2967 -32.2967 -19.3572 -19.3572 -19.3363 -19.3363 -15.3362 -15.3362 -15.1372 -15.1372 -15.1273 -15.1273 -15.0936 -15.0936 -15.0421 -15.0421 -15.0295 -15.0295 -13.4462 -13.4462 -5.1030 -5.1030 -4.9594 -4.9594 -3.3721 -3.3721 -2.8887 -2.8887 -2.7319 -2.7319 -2.5750 -2.5750 -2.4424 -2.4424 -2.0181 -2.0181 -1.7728 -1.7728 -1.0304 -1.0304 -0.8009 -0.8009 -0.0104 -0.0104 0.2513 0.2513 0.3979 0.3979 0.6008 0.6008 1.0862 1.0862 1.2075 1.2075 1.2556 1.2556 1.3285 1.3285 1.4693 1.4693 1.5265 1.5265 2.6294 2.6294 2.6419 2.6419 3.0829 3.0829 3.2553 3.2553 3.2855 3.2855 3.3222 3.3222 6.8094 6.8094 6.9234 6.9234 7.0461 7.0461 8.7117 8.7117 8.7374 8.7374 11.0582 11.0582 11.9688 11.9688 12.1965 12.1965 12.4018 12.4018 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 0.9501 0.9501 0.0044 0.0044 0.0000 0.0000 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 = 0.1667 0.4811 0.1851 ( 14680 PWs) bands (ev): -58.7837 -58.7837 -33.2121 -33.2121 -32.4314 -32.4314 -32.2967 -32.2967 -19.3567 -19.3567 -19.3369 -19.3369 -15.3357 -15.3357 -15.1377 -15.1377 -15.1282 -15.1282 -15.0942 -15.0942 -15.0398 -15.0398 -15.0305 -15.0305 -13.4460 -13.4460 -5.1272 -5.1272 -4.9295 -4.9295 -3.3637 -3.3637 -2.9572 -2.9572 -2.7069 -2.7069 -2.5720 -2.5720 -2.4305 -2.4305 -1.9970 -1.9970 -1.7751 -1.7751 -1.0479 -1.0479 -0.8145 -0.8145 0.0721 0.0721 0.2695 0.2695 0.4109 0.4109 0.6503 0.6503 1.0403 1.0403 1.1027 1.1027 1.1824 1.1824 1.2670 1.2670 1.4983 1.4983 1.5976 1.5976 2.6758 2.6758 2.6866 2.6866 3.0803 3.0803 3.2119 3.2119 3.2729 3.2729 3.3373 3.3373 6.8101 6.8101 6.9242 6.9242 7.0470 7.0470 8.7100 8.7100 8.7365 8.7365 11.0583 11.0583 12.0781 12.0781 12.2057 12.2057 12.3623 12.3623 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 0.9478 0.9478 0.0041 0.0041 0.0000 0.0000 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 0.5774-0.0000 ( 14727 PWs) bands (ev): -58.7837 -58.7837 -33.2121 -33.2121 -32.4314 -32.4314 -32.2968 -32.2968 -19.3401 -19.3401 -19.3393 -19.3393 -15.3564 -15.3564 -15.1404 -15.1404 -15.1320 -15.1320 -15.1010 -15.1010 -15.0351 -15.0351 -15.0349 -15.0349 -13.4499 -13.4499 -4.9784 -4.9784 -4.9685 -4.9685 -3.4456 -3.4456 -2.7339 -2.7339 -2.7176 -2.7176 -2.5740 -2.5740 -2.5426 -2.5426 -2.0815 -2.0815 -1.7358 -1.7358 -1.0095 -1.0095 -0.8171 -0.8171 0.1113 0.1113 0.1188 0.1188 0.1912 0.1912 0.7221 0.7221 1.1609 1.1609 1.2634 1.2634 1.2772 1.2772 1.3151 1.3151 1.3596 1.3596 1.5080 1.5080 2.7276 2.7276 2.7738 2.7738 2.7773 2.7773 3.2810 3.2810 3.2895 3.2895 3.2910 3.2910 6.8833 6.8833 6.9068 6.9068 7.0249 7.0249 8.7232 8.7232 8.7235 8.7235 11.5142 11.5142 11.5228 11.5228 12.3057 12.3057 12.5768 12.5771 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 0.0771 0.0771 0.0147 0.0147 0.0000 0.0000 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 0.5774 0.1851 ( 14661 PWs) bands (ev): -58.7837 -58.7837 -33.2121 -33.2121 -32.4314 -32.4314 -32.2968 -32.2968 -19.3401 -19.3401 -19.3393 -19.3393 -15.3545 -15.3545 -15.1407 -15.1407 -15.1324 -15.1324 -15.1033 -15.1033 -15.0347 -15.0347 -15.0344 -15.0344 -13.4493 -13.4493 -4.9755 -4.9755 -4.9659 -4.9659 -3.4382 -3.4382 -2.8453 -2.8453 -2.7592 -2.7592 -2.6015 -2.6015 -2.4091 -2.4091 -2.0324 -2.0324 -1.7384 -1.7384 -1.0157 -1.0157 -0.8040 -0.8040 0.1181 0.1181 0.1382 0.1382 0.3676 0.3676 0.5991 0.5991 1.0060 1.0060 1.0113 1.0113 1.2179 1.2179 1.4305 1.4305 1.5114 1.5114 1.5762 1.5762 2.7454 2.7454 2.7892 2.7892 2.8006 2.8006 3.2702 3.2702 3.2841 3.2841 3.2844 3.2844 6.8835 6.8835 6.9078 6.9078 7.0305 7.0305 8.7144 8.7144 8.7169 8.7169 11.5340 11.5340 11.5445 11.5445 12.2616 12.2616 12.5813 12.5814 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 0.0762 0.0762 0.0136 0.0136 0.0000 0.0000 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 = 0.0000-0.1925 0.1851 ( 14659 PWs) bands (ev): -58.7837 -58.7837 -33.2119 -33.2119 -32.4313 -32.4313 -32.2960 -32.2960 -19.4397 -19.4397 -19.3359 -19.3359 -15.1960 -15.1960 -15.1367 -15.1367 -15.1231 -15.1231 -15.0566 -15.0566 -15.0329 -15.0329 -15.0196 -15.0196 -13.4271 -13.4271 -5.5415 -5.5415 -5.0239 -5.0239 -3.0863 -3.0863 -3.0284 -3.0284 -2.8780 -2.8780 -2.7514 -2.7514 -2.3558 -2.3558 -2.0170 -2.0170 -1.9374 -1.9374 -0.9574 -0.9574 -0.8196 -0.8196 0.0948 0.0948 0.1820 0.1820 0.4110 0.4110 0.9724 0.9724 1.0098 1.0098 1.1865 1.1865 1.3862 1.3862 1.4662 1.4662 1.6227 1.6227 1.7257 1.7257 2.6177 2.6177 2.7343 2.7343 3.1242 3.1242 3.2248 3.2248 3.3549 3.3549 3.4119 3.4119 6.8011 6.8011 6.8743 6.8743 6.9063 6.9063 8.7070 8.7070 8.7751 8.7751 10.7237 10.7237 11.3511 11.3511 11.7747 11.7747 11.9282 11.9282 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 0.9724 0.9724 0.1392 0.1392 0.0151 0.0151 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 = 0.0000-0.3849 0.1851 ( 14671 PWs) bands (ev): -58.7837 -58.7837 -33.2120 -33.2120 -32.4313 -32.4313 -32.2965 -32.2965 -19.3858 -19.3858 -19.3355 -19.3355 -15.2892 -15.2892 -15.1438 -15.1438 -15.1206 -15.1206 -15.0751 -15.0751 -15.0410 -15.0410 -15.0289 -15.0289 -13.4397 -13.4397 -5.2479 -5.2479 -5.0063 -5.0063 -3.2515 -3.2515 -3.0097 -3.0097 -2.6956 -2.6956 -2.6381 -2.6381 -2.4678 -2.4678 -1.9334 -1.9334 -1.8529 -1.8529 -1.0384 -1.0384 -0.8016 -0.8016 0.0607 0.0607 0.3395 0.3395 0.3808 0.3808 0.7878 0.7878 1.0425 1.0425 1.1303 1.1303 1.1766 1.1766 1.3608 1.3608 1.4825 1.4825 1.6031 1.6031 2.6092 2.6092 2.8066 2.8066 3.0448 3.0448 3.2546 3.2546 3.2811 3.2811 3.3645 3.3645 6.7592 6.7592 6.9581 6.9581 7.0081 7.0081 8.7026 8.7026 8.7481 8.7481 10.9779 10.9779 11.5134 11.5134 12.1415 12.1415 12.4742 12.4742 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 0.9987 0.9987 0.0003 0.0003 0.0000 0.0000 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 =-0.1667-0.2887 0.1851 ( 14669 PWs) bands (ev): -58.7837 -58.7837 -33.2120 -33.2120 -32.4313 -32.4313 -32.2963 -32.2963 -19.4005 -19.4005 -19.3346 -19.3346 -15.2608 -15.2608 -15.1436 -15.1436 -15.1241 -15.1241 -15.0653 -15.0653 -15.0469 -15.0469 -15.0248 -15.0248 -13.4364 -13.4364 -5.2947 -5.2947 -5.0477 -5.0477 -3.1861 -3.1861 -2.9381 -2.9381 -2.8758 -2.8758 -2.6542 -2.6542 -2.4122 -2.4122 -1.9718 -1.9718 -1.8535 -1.8535 -0.9973 -0.9973 -0.8338 -0.8338 0.1104 0.1104 0.2049 0.2049 0.4512 0.4512 0.8131 0.8131 0.9510 0.9510 1.1673 1.1673 1.2449 1.2449 1.3809 1.3809 1.5597 1.5597 1.6857 1.6857 2.6420 2.6420 2.8053 2.8053 3.0727 3.0727 3.1487 3.1487 3.3004 3.3004 3.3963 3.3963 6.8242 6.8242 6.8757 6.8757 7.0014 7.0014 8.6679 8.6679 8.7306 8.7306 11.1893 11.1893 11.3773 11.3773 11.8727 11.8728 12.1433 12.1433 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 0.8651 0.8651 0.1276 0.1276 0.0000 0.0000 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 =-0.1667 0.4811-0.0000 ( 14693 PWs) bands (ev): -58.7837 -58.7837 -33.2121 -33.2121 -32.4314 -32.4314 -32.2967 -32.2967 -19.3572 -19.3572 -19.3363 -19.3363 -15.3361 -15.3361 -15.1443 -15.1443 -15.1170 -15.1170 -15.0969 -15.0969 -15.0427 -15.0427 -15.0290 -15.0290 -13.4462 -13.4462 -5.1068 -5.1068 -4.9544 -4.9544 -3.3856 -3.3856 -2.8815 -2.8815 -2.6802 -2.6802 -2.5960 -2.5960 -2.4696 -2.4696 -2.0224 -2.0224 -1.7708 -1.7708 -1.0257 -1.0257 -0.8022 -0.8022 0.0206 0.0206 0.1779 0.1779 0.4274 0.4274 0.6394 0.6394 1.1168 1.1168 1.1904 1.1904 1.2409 1.2409 1.2966 1.2966 1.4150 1.4150 1.5797 1.5797 2.5282 2.5282 2.8211 2.8211 3.0113 3.0113 3.2420 3.2420 3.2937 3.2937 3.3311 3.3311 6.7939 6.7939 6.9547 6.9547 7.0279 7.0279 8.7167 8.7167 8.7322 8.7322 11.0654 11.0654 11.9189 11.9189 12.2020 12.2020 12.5452 12.5453 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 0.9835 0.9835 0.0004 0.0004 0.0000 0.0000 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 =-0.1667-0.4811 0.1851 ( 14680 PWs) bands (ev): -58.7837 -58.7837 -33.2121 -33.2121 -32.4314 -32.4314 -32.2967 -32.2967 -19.3564 -19.3564 -19.3371 -19.3371 -15.3355 -15.3355 -15.1385 -15.1385 -15.1297 -15.1297 -15.0933 -15.0933 -15.0377 -15.0377 -15.0312 -15.0312 -13.4462 -13.4462 -5.1112 -5.1112 -4.9456 -4.9456 -3.3755 -3.3755 -2.9443 -2.9443 -2.7394 -2.7394 -2.5513 -2.5513 -2.4352 -2.4352 -1.9509 -1.9509 -1.7733 -1.7733 -1.0513 -1.0513 -0.8417 -0.8417 0.0553 0.0553 0.2370 0.2370 0.3566 0.3566 0.7721 0.7721 0.9939 0.9939 1.0433 1.0433 1.2587 1.2587 1.3582 1.3582 1.4394 1.4394 1.5841 1.5841 2.6627 2.6627 2.7019 2.7019 3.0916 3.0916 3.2040 3.2040 3.2440 3.2440 3.3529 3.3529 6.8107 6.8107 6.9244 6.9244 7.0493 7.0493 8.7140 8.7140 8.7335 8.7335 11.0452 11.0452 11.9594 11.9594 12.1820 12.1820 12.3300 12.3300 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 0.9456 0.9456 0.0040 0.0040 0.0000 0.0000 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 =-0.1667 0.4811-0.1851 ( 14680 PWs) bands (ev): -58.7837 -58.7837 -33.2121 -33.2121 -32.4314 -32.4314 -32.2967 -32.2967 -19.3564 -19.3564 -19.3372 -19.3372 -15.3351 -15.3351 -15.1468 -15.1468 -15.1161 -15.1161 -15.0983 -15.0983 -15.0371 -15.0371 -15.0324 -15.0324 -13.4461 -13.4461 -5.1174 -5.1174 -4.9384 -4.9384 -3.3830 -3.3830 -2.9105 -2.9105 -2.7112 -2.7112 -2.5964 -2.5964 -2.4416 -2.4416 -1.9962 -1.9962 -1.7690 -1.7690 -1.0508 -1.0508 -0.7965 -0.7965 0.0738 0.0738 0.2510 0.2510 0.4170 0.4170 0.6804 0.6804 0.9924 0.9924 1.1103 1.1103 1.1800 1.1800 1.3115 1.3115 1.4276 1.4276 1.6293 1.6293 2.5870 2.5870 2.8451 2.8451 3.0164 3.0164 3.2136 3.2136 3.2667 3.2667 3.3423 3.3423 6.7955 6.7955 6.9570 6.9570 7.0296 7.0296 8.7136 8.7136 8.7406 8.7406 11.0502 11.0502 11.9504 11.9504 12.2425 12.2425 12.4745 12.4745 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 0.9816 0.9816 0.0004 0.0004 0.0000 0.0000 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 0.0962-0.1851 ( 14680 PWs) bands (ev): -58.7837 -58.7837 -33.2121 -33.2121 -32.4314 -32.4314 -32.2967 -32.2967 -19.3566 -19.3566 -19.3369 -19.3369 -15.3356 -15.3356 -15.1464 -15.1464 -15.1170 -15.1170 -15.0972 -15.0972 -15.0405 -15.0405 -15.0294 -15.0294 -13.4461 -13.4461 -5.1300 -5.1300 -4.9241 -4.9241 -3.3891 -3.3891 -2.9365 -2.9365 -2.7242 -2.7242 -2.5585 -2.5585 -2.4259 -2.4259 -1.9734 -1.9734 -1.7626 -1.7626 -1.0440 -1.0440 -0.8594 -0.8594 0.0793 0.0793 0.1997 0.1997 0.3604 0.3604 0.8470 0.8470 0.9439 0.9439 1.0795 1.0795 1.1573 1.1573 1.3714 1.3714 1.4973 1.4973 1.5720 1.5720 2.5648 2.5648 2.8691 2.8691 3.0095 3.0095 3.2076 3.2076 3.2419 3.2419 3.3662 3.3662 6.7942 6.7942 6.9549 6.9549 7.0299 7.0299 8.7065 8.7065 8.7319 8.7319 11.0550 11.0550 11.9943 11.9943 12.2309 12.2309 12.3295 12.3295 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 0.9831 0.9831 0.0004 0.0004 0.0000 0.0000 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 =-0.3333-0.5774 0.1851 ( 14661 PWs) bands (ev): -58.7837 -58.7837 -33.2121 -33.2121 -32.4314 -32.4314 -32.2968 -32.2968 -19.3401 -19.3401 -19.3393 -19.3393 -15.3547 -15.3547 -15.1411 -15.1411 -15.1328 -15.1328 -15.1031 -15.1031 -15.0343 -15.0343 -15.0340 -15.0340 -13.4493 -13.4493 -4.9764 -4.9764 -4.9667 -4.9667 -3.4421 -3.4421 -2.8582 -2.8582 -2.7696 -2.7696 -2.5895 -2.5895 -2.3786 -2.3786 -1.9893 -1.9893 -1.7412 -1.7412 -1.0320 -1.0320 -0.8731 -0.8731 0.1290 0.1290 0.1453 0.1453 0.1601 0.1601 0.8989 0.8989 1.0358 1.0358 1.0413 1.0413 1.1101 1.1101 1.4371 1.4371 1.5207 1.5207 1.5559 1.5559 2.7644 2.7644 2.7653 2.7653 2.8171 2.8171 3.2213 3.2213 3.2844 3.2844 3.2926 3.2926 6.8835 6.8835 6.9075 6.9075 7.0304 7.0304 8.7226 8.7226 8.7236 8.7236 11.5064 11.5064 11.5163 11.5163 12.3080 12.3080 12.5433 12.5434 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 0.0761 0.0761 0.0139 0.0139 0.0000 0.0000 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 6.8495 ev ! total energy = -486.36149268 Ry Harris-Foulkes estimate = -486.36149268 Ry estimated scf accuracy < 5.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -400.12693590 Ry hartree contribution = 237.69591078 Ry xc contribution = -97.65043790 Ry ewald contribution = -226.27935043 Ry smearing contrib. (-TS) = -0.00067923 Ry convergence has been achieved in 21 iterations Writing output data file CsVxSO4x2.save init_run : 4.78s CPU 5.15s WALL ( 1 calls) electrons : 280.41s CPU 290.18s WALL ( 1 calls) Called by init_run: wfcinit : 3.52s CPU 3.61s WALL ( 1 calls) potinit : 0.16s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 236.74s CPU 239.78s WALL ( 21 calls) sum_band : 36.00s CPU 39.00s WALL ( 21 calls) v_of_rho : 0.36s CPU 0.37s WALL ( 22 calls) v_h : 0.02s CPU 0.03s WALL ( 22 calls) v_xc : 0.34s CPU 0.34s WALL ( 22 calls) newd : 7.09s CPU 10.73s WALL ( 22 calls) mix_rho : 0.30s CPU 0.32s WALL ( 21 calls) Called by c_bands: init_us_2 : 1.32s CPU 1.31s WALL ( 946 calls) cegterg : 221.45s CPU 223.24s WALL ( 462 calls) Called by sum_band: sum_band:bec : 2.23s CPU 2.23s WALL ( 462 calls) addusdens : 4.43s CPU 7.30s WALL ( 21 calls) Called by *egterg: h_psi : 139.19s CPU 140.55s WALL ( 2349 calls) s_psi : 10.13s CPU 10.10s WALL ( 2349 calls) g_psi : 0.48s CPU 0.40s WALL ( 1865 calls) cdiaghg : 39.35s CPU 39.70s WALL ( 2327 calls) cegterg:over : 12.16s CPU 12.29s WALL ( 1865 calls) cegterg:upda : 11.51s CPU 11.47s WALL ( 1865 calls) cegterg:last : 3.40s CPU 3.45s WALL ( 462 calls) cdiaghg:chol : 2.41s CPU 2.41s WALL ( 2327 calls) cdiaghg:inve : 1.84s CPU 1.74s WALL ( 2327 calls) cdiaghg:para : 3.18s CPU 3.13s WALL ( 4654 calls) Called by h_psi: h_psi:vloc : 113.10s CPU 114.28s WALL ( 2349 calls) h_psi:vnl : 25.47s CPU 25.54s WALL ( 2349 calls) add_vuspsi : 13.41s CPU 13.33s WALL ( 2349 calls) General routines calbec : 16.45s CPU 16.52s WALL ( 2811 calls) fft : 0.95s CPU 0.99s WALL ( 666 calls) ffts : 0.09s CPU 0.07s WALL ( 172 calls) fftw : 123.06s CPU 124.38s WALL ( 576312 calls) interpolate : 0.26s CPU 0.28s WALL ( 172 calls) Parallel routines fft_scatter : 37.78s CPU 38.42s WALL ( 577150 calls) PWSCF : 4m51.90s CPU 5m 4.74s WALL This run was terminated on: 17:33:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=