Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:36:13 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 89 89 24 3203 3203 462 Max 90 90 25 3206 3206 465 Sum 3217 3217 889 115361 115361 16673 bravais-lattice index = 14 lattice parameter (alat) = 12.0753 a.u. unit-cell volume = 1193.1605 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.075349 celldm(2)= 1.000000 celldm(3)= 0.782473 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 0.782473 ) 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 1.278000 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) F 7.00 18.99840 F( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 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_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 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_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2130000), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.4260000), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.6390000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2309401 0.2130000), wk = 0.0400000 k( 7) = ( 0.0000000 0.2309401 0.4260000), wk = 0.0400000 k( 8) = ( 0.0000000 0.2309401 -0.6390000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0400000 k( 10) = ( 0.0000000 0.4618802 0.2130000), wk = 0.0400000 k( 11) = ( 0.0000000 0.4618802 0.4260000), wk = 0.0400000 k( 12) = ( 0.0000000 0.4618802 -0.6390000), wk = 0.0400000 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.3464102 0.2130000), wk = 0.0800000 k( 15) = ( 0.2000000 0.3464102 0.4260000), wk = 0.0800000 k( 16) = ( 0.2000000 0.3464102 -0.6390000), wk = 0.0400000 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.5773503 0.2130000), wk = 0.0800000 k( 19) = ( 0.2000000 0.5773503 0.4260000), wk = 0.0800000 k( 20) = ( 0.2000000 0.5773503 -0.6390000), wk = 0.0400000 k( 21) = ( 0.0000000 0.2309401 -0.2130000), wk = 0.0400000 k( 22) = ( 0.0000000 0.2309401 -0.4260000), wk = 0.0400000 k( 23) = ( 0.0000000 0.4618802 -0.2130000), wk = 0.0400000 k( 24) = ( 0.0000000 0.4618802 -0.4260000), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0400000 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000 k( 10) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0400000 k( 11) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0400000 k( 12) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0800000 k( 15) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000 k( 16) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0800000 k( 19) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 20) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 21) = ( 0.0000000 0.2000000 -0.1666667), wk = 0.0400000 k( 22) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0400000 k( 23) = ( 0.0000000 0.4000000 -0.1666667), wk = 0.0400000 k( 24) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0400000 Dense grid: 115361 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 812, 86) NL pseudopotentials 1.50 Mb ( 406, 242) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3206) G-vector shells 0.01 Mb ( 1453) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.26 Mb ( 812, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.64 Mb ( 242, 2, 86) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.92181, renormalised to 72.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 108.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 17.3 secs total energy = -496.90055759 Ry Harris-Foulkes estimate = -498.10520448 Ry estimated scf accuracy < 1.55001808 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 4.2 total cpu time spent up to now is 30.5 secs total energy = -497.02241434 Ry Harris-Foulkes estimate = -498.26587548 Ry estimated scf accuracy < 2.79588718 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-03, avg # of iterations = 3.1 total cpu time spent up to now is 42.2 secs total energy = -497.64297031 Ry Harris-Foulkes estimate = -497.66227415 Ry estimated scf accuracy < 0.04795388 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-05, avg # of iterations = 6.8 total cpu time spent up to now is 56.0 secs total energy = -497.65024733 Ry Harris-Foulkes estimate = -497.65132309 Ry estimated scf accuracy < 0.00370147 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-06, avg # of iterations = 5.9 total cpu time spent up to now is 69.8 secs total energy = -497.65104303 Ry Harris-Foulkes estimate = -497.65103424 Ry estimated scf accuracy < 0.00006096 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-08, avg # of iterations = 4.0 total cpu time spent up to now is 84.1 secs total energy = -497.65107436 Ry Harris-Foulkes estimate = -497.65107571 Ry estimated scf accuracy < 0.00000460 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-09, avg # of iterations = 2.9 total cpu time spent up to now is 95.9 secs total energy = -497.65107585 Ry Harris-Foulkes estimate = -497.65107585 Ry estimated scf accuracy < 0.00000023 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-10, avg # of iterations = 2.9 total cpu time spent up to now is 107.5 secs total energy = -497.65107592 Ry Harris-Foulkes estimate = -497.65107592 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-11, avg # of iterations = 3.1 total cpu time spent up to now is 120.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14379 PWs) bands (ev): -56.8574 -56.8574 -31.2455 -31.2455 -23.8529 -23.8529 -23.8120 -23.8120 -17.8078 -17.8078 -17.5011 -17.5011 -17.5005 -17.5005 -17.2540 -17.2540 -16.8802 -16.8802 -16.8143 -16.8143 -13.6235 -13.6235 -13.5477 -13.5477 -2.8204 -2.8204 -2.3087 -2.3087 -1.7910 -1.7910 -1.6198 -1.6198 -0.9590 -0.9590 -0.8903 -0.8903 -0.2719 -0.2719 -0.1508 -0.1508 -0.1396 -0.1396 0.5102 0.5102 0.6389 0.6389 0.7623 0.7623 0.8083 0.8083 0.8900 0.8900 0.9135 0.9135 1.1537 1.1537 1.3542 1.3542 1.3909 1.3909 1.7089 1.7089 1.8843 1.8843 1.8877 1.8877 1.9421 1.9421 1.9477 1.9477 1.9479 1.9479 8.6412 8.6412 9.4160 9.4160 9.5294 9.5294 10.1488 10.1488 11.5845 11.5845 11.9898 11.9920 12.0821 12.0827 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 0.0000 0.0000 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 0.2130 ( 14445 PWs) bands (ev): -56.8574 -56.8574 -31.2456 -31.2456 -23.8526 -23.8526 -23.8126 -23.8126 -17.7955 -17.7955 -17.5045 -17.5045 -17.5040 -17.5040 -17.2548 -17.2548 -16.8851 -16.8851 -16.8106 -16.8106 -13.6286 -13.6286 -13.5479 -13.5479 -2.8032 -2.8032 -2.3725 -2.3725 -1.7675 -1.7675 -1.5575 -1.5575 -1.0973 -1.0973 -1.0873 -1.0873 -0.1569 -0.1569 -0.1079 -0.1079 -0.0871 -0.0871 0.4289 0.4289 0.6253 0.6253 0.7563 0.7563 0.7631 0.7631 1.0632 1.0632 1.1168 1.1168 1.1758 1.1758 1.3857 1.3857 1.4279 1.4279 1.6768 1.6768 1.8142 1.8142 1.8623 1.8623 1.8839 1.8839 1.9319 1.9319 1.9349 1.9349 8.7883 8.7883 9.4438 9.4438 9.5745 9.5745 10.3364 10.3364 11.4487 11.4487 11.4805 11.4805 11.7185 11.7185 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 0.0000 0.0000 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 0.4260 ( 14397 PWs) bands (ev): -56.8574 -56.8574 -31.2456 -31.2456 -23.8521 -23.8521 -23.8136 -23.8136 -17.7696 -17.7696 -17.5112 -17.5112 -17.5107 -17.5107 -17.2579 -17.2579 -16.8949 -16.8949 -16.8035 -16.8035 -13.6383 -13.6383 -13.5489 -13.5489 -2.7552 -2.7552 -2.5037 -2.5037 -1.6922 -1.6922 -1.4372 -1.4372 -1.3447 -1.3447 -1.3229 -1.3229 -0.1530 -0.1530 -0.1121 -0.1121 -0.0898 -0.0898 0.5153 0.5153 0.7213 0.7213 0.8375 0.8375 0.8780 0.8780 1.1874 1.1874 1.2310 1.2310 1.2718 1.2718 1.3969 1.3969 1.4696 1.4696 1.5360 1.5360 1.7539 1.7539 1.8271 1.8271 1.8588 1.8588 1.8911 1.8911 1.8974 1.8974 9.0702 9.0702 9.5008 9.5008 9.6715 9.6715 10.7762 10.7762 11.1443 11.1443 11.1538 11.1538 11.6043 11.6043 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 0.0000 0.0000 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 0.0000-0.6390 ( 14438 PWs) bands (ev): -56.8574 -56.8574 -31.2457 -31.2457 -23.8519 -23.8519 -23.8141 -23.8141 -17.7560 -17.7560 -17.5145 -17.5145 -17.5140 -17.5140 -17.2602 -17.2602 -16.8997 -16.8997 -16.8000 -16.8000 -13.6428 -13.6428 -13.5496 -13.5496 -2.7080 -2.7080 -2.5883 -2.5883 -1.5551 -1.5551 -1.5518 -1.5518 -1.4518 -1.4518 -1.3359 -1.3359 -0.1588 -0.1588 -0.1365 -0.1365 -0.1266 -0.1266 0.5911 0.5911 0.8278 0.8278 0.9083 0.9083 0.9120 0.9120 1.1199 1.1199 1.2155 1.2155 1.3704 1.3704 1.4231 1.4231 1.4789 1.4789 1.5081 1.5081 1.7766 1.7766 1.8184 1.8184 1.8289 1.8289 1.8499 1.8499 1.8765 1.8765 9.2091 9.2091 9.5294 9.5294 9.7321 9.7321 11.0066 11.0066 11.1845 11.1845 11.2216 11.2217 11.2664 11.2664 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 0.0000 0.0000 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 0.2309-0.0000 ( 14398 PWs) bands (ev): -56.8574 -56.8574 -31.2455 -31.2455 -23.8531 -23.8531 -23.8121 -23.8121 -17.7901 -17.7901 -17.5110 -17.5110 -17.4998 -17.4998 -17.2569 -17.2569 -16.8767 -16.8767 -16.8236 -16.8236 -13.6192 -13.6192 -13.5582 -13.5582 -2.7502 -2.7502 -2.3384 -2.3384 -1.6612 -1.6612 -1.5370 -1.5370 -0.9821 -0.9821 -0.9222 -0.9222 -0.2371 -0.2371 -0.1711 -0.1711 -0.1577 -0.1577 0.3914 0.3914 0.5441 0.5441 0.6822 0.6822 0.7938 0.7938 0.9866 0.9866 1.0766 1.0766 1.1407 1.1407 1.3272 1.3272 1.3902 1.3902 1.6421 1.6421 1.7538 1.7538 1.8076 1.8076 1.8996 1.8996 1.9264 1.9264 1.9903 1.9903 8.7457 8.7457 9.4832 9.4832 9.6215 9.6215 10.4298 10.4298 11.5074 11.5074 11.6492 11.6492 11.8408 11.8408 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 0.0000 0.0000 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 0.2309 0.2130 ( 14400 PWs) bands (ev): -56.8574 -56.8574 -31.2456 -31.2456 -23.8529 -23.8529 -23.8126 -23.8126 -17.7789 -17.7789 -17.5152 -17.5152 -17.5030 -17.5030 -17.2566 -17.2566 -16.8811 -16.8811 -16.8192 -16.8192 -13.6246 -13.6246 -13.5588 -13.5588 -2.7444 -2.7444 -2.3899 -2.3899 -1.6749 -1.6749 -1.4671 -1.4671 -1.1531 -1.1531 -0.9744 -0.9744 -0.2036 -0.2036 -0.1480 -0.1480 -0.1276 -0.1276 0.4272 0.4272 0.5701 0.5701 0.6667 0.6667 0.8132 0.8132 1.0050 1.0050 1.1397 1.1397 1.1952 1.1952 1.3486 1.3486 1.4194 1.4194 1.6520 1.6520 1.7308 1.7308 1.8153 1.8153 1.8714 1.8714 1.9155 1.9155 1.9394 1.9394 8.8578 8.8578 9.5011 9.5011 9.6476 9.6476 10.5632 10.5632 11.3642 11.3642 11.7291 11.7291 11.7822 11.7822 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 0.0000 0.0000 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 0.2309 0.4260 ( 14411 PWs) bands (ev): -56.8574 -56.8574 -31.2457 -31.2457 -23.8524 -23.8524 -23.8136 -23.8136 -17.7557 -17.7557 -17.5223 -17.5223 -17.5100 -17.5100 -17.2576 -17.2576 -16.8899 -16.8899 -16.8106 -16.8106 -13.6349 -13.6349 -13.5606 -13.5606 -2.7203 -2.7203 -2.4957 -2.4957 -1.6502 -1.6502 -1.4002 -1.4002 -1.3333 -1.3333 -1.1647 -1.1647 -0.1962 -0.1962 -0.1355 -0.1355 -0.0446 -0.0446 0.4733 0.4733 0.6554 0.6554 0.7026 0.7026 0.8298 0.8298 1.1505 1.1505 1.1798 1.1798 1.2599 1.2599 1.3858 1.3858 1.4393 1.4393 1.6119 1.6119 1.7221 1.7221 1.7850 1.7850 1.8564 1.8564 1.8845 1.8845 1.8961 1.8961 9.1021 9.1021 9.5318 9.5318 9.7127 9.7127 10.7585 10.7585 11.4016 11.4016 11.4309 11.4309 11.6380 11.6380 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 0.0000 0.0000 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 0.2309-0.6390 ( 14392 PWs) bands (ev): -56.8574 -56.8574 -31.2457 -31.2457 -23.8521 -23.8521 -23.8141 -23.8141 -17.7436 -17.7436 -17.5254 -17.5254 -17.5138 -17.5138 -17.2588 -17.2588 -16.8942 -16.8942 -16.8064 -16.8064 -13.6398 -13.6398 -13.5617 -13.5617 -2.6874 -2.6874 -2.5655 -2.5655 -1.5658 -1.5658 -1.5014 -1.5014 -1.3618 -1.3618 -1.2590 -1.2590 -0.1444 -0.1444 -0.1138 -0.1138 -0.0315 -0.0315 0.4319 0.4319 0.6817 0.6817 0.7945 0.7945 0.8623 0.8623 1.1411 1.1411 1.1868 1.1868 1.2946 1.2946 1.4100 1.4100 1.4817 1.4817 1.5653 1.5653 1.7382 1.7382 1.7836 1.7836 1.8317 1.8317 1.8527 1.8527 1.8994 1.8994 9.2334 9.2334 9.5462 9.5462 9.7608 9.7608 11.0151 11.0151 11.1762 11.1762 11.4036 11.4036 11.4502 11.4502 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 0.0000 0.0000 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 0.4619-0.0000 ( 14436 PWs) bands (ev): -56.8574 -56.8574 -31.2456 -31.2456 -23.8536 -23.8536 -23.8121 -23.8121 -17.7597 -17.7597 -17.5258 -17.5258 -17.4981 -17.4981 -17.2648 -17.2648 -16.8749 -16.8749 -16.8350 -16.8350 -13.6078 -13.6078 -13.5794 -13.5794 -2.6087 -2.6087 -2.4112 -2.4112 -1.4500 -1.4500 -1.2833 -1.2833 -1.0858 -1.0858 -0.9428 -0.9428 -0.2770 -0.2770 -0.2094 -0.2094 -0.1809 -0.1809 0.3513 0.3513 0.3874 0.3874 0.6177 0.6177 0.7582 0.7582 0.9527 0.9527 1.0756 1.0756 1.1949 1.1949 1.2846 1.2846 1.4222 1.4222 1.5446 1.5446 1.7071 1.7071 1.7989 1.7989 1.8501 1.8501 1.8761 1.8761 1.9278 1.9278 8.8589 8.8589 9.5834 9.5834 9.7650 9.7650 11.0859 11.0859 11.3134 11.3134 11.6972 11.6972 11.8166 11.8166 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 0.0000 0.0000 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 0.4619 0.2130 ( 14419 PWs) bands (ev): -56.8574 -56.8574 -31.2456 -31.2456 -23.8533 -23.8533 -23.8126 -23.8126 -17.7507 -17.7507 -17.5304 -17.5304 -17.5017 -17.5017 -17.2627 -17.2627 -16.8773 -16.8773 -16.8305 -16.8305 -13.6136 -13.6136 -13.5809 -13.5809 -2.6263 -2.6263 -2.4378 -2.4378 -1.5278 -1.5278 -1.2479 -1.2479 -1.1409 -1.1409 -0.9457 -0.9457 -0.2470 -0.2470 -0.1740 -0.1740 -0.1499 -0.1499 0.3056 0.3056 0.4045 0.4045 0.5419 0.5419 0.8418 0.8418 1.0498 1.0498 1.1050 1.1050 1.1527 1.1527 1.2924 1.2924 1.4321 1.4321 1.6103 1.6103 1.6936 1.6936 1.7710 1.7710 1.8520 1.8520 1.8794 1.8794 1.9052 1.9052 8.9474 8.9474 9.5861 9.5861 9.7653 9.7653 10.9955 10.9955 11.5892 11.5892 11.7232 11.7232 12.0029 12.0029 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 0.0000 0.0000 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 0.4619 0.4260 ( 14430 PWs) bands (ev): -56.8574 -56.8574 -31.2457 -31.2457 -23.8528 -23.8528 -23.8136 -23.8136 -17.7322 -17.7322 -17.5381 -17.5381 -17.5092 -17.5092 -17.2600 -17.2600 -16.8830 -16.8830 -16.8208 -16.8208 -13.6243 -13.6243 -13.5848 -13.5848 -2.6529 -2.6529 -2.4904 -2.4904 -1.6160 -1.6160 -1.2979 -1.2979 -1.1764 -1.1764 -1.0066 -1.0066 -0.2157 -0.2157 -0.1215 -0.1215 -0.0943 -0.0943 0.2632 0.2632 0.5248 0.5248 0.6382 0.6382 0.8138 0.8138 1.0333 1.0333 1.1127 1.1127 1.2050 1.2050 1.3898 1.3898 1.4464 1.4464 1.6349 1.6349 1.6747 1.6747 1.7344 1.7344 1.8415 1.8415 1.8713 1.8713 1.9065 1.9065 9.1571 9.1571 9.5808 9.5808 9.7881 9.7881 10.9526 10.9526 11.5816 11.5816 11.8390 11.8390 12.0323 12.0323 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 0.0000 0.0000 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 0.4619-0.6390 ( 14412 PWs) bands (ev): -56.8574 -56.8574 -31.2457 -31.2457 -23.8525 -23.8525 -23.8141 -23.8141 -17.7228 -17.7228 -17.5415 -17.5415 -17.5131 -17.5131 -17.2593 -17.2593 -16.8860 -16.8860 -16.8158 -16.8158 -13.6295 -13.6295 -13.5868 -13.5868 -2.6530 -2.6530 -2.5261 -2.5261 -1.6255 -1.6255 -1.3509 -1.3509 -1.2026 -1.2026 -1.0816 -1.0816 -0.1547 -0.1547 -0.0978 -0.0978 -0.0652 -0.0652 0.3397 0.3397 0.5675 0.5675 0.6810 0.6810 0.8021 0.8021 0.9484 0.9484 1.0701 1.0701 1.2750 1.2750 1.3888 1.3888 1.4913 1.4913 1.6358 1.6358 1.6909 1.6909 1.7712 1.7712 1.7988 1.7988 1.8163 1.8163 1.9372 1.9372 9.2760 9.2760 9.5771 9.5771 9.8151 9.8151 11.1534 11.1534 11.2602 11.2602 11.8213 11.8213 11.9555 11.9555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 14437 PWs) bands (ev): -56.8574 -56.8574 -31.2456 -31.2456 -23.8535 -23.8535 -23.8121 -23.8121 -17.7655 -17.7655 -17.5204 -17.5204 -17.5021 -17.5021 -17.2621 -17.2621 -16.8727 -16.8727 -16.8354 -16.8354 -13.6113 -13.6113 -13.5741 -13.5741 -2.6432 -2.6432 -2.3892 -2.3892 -1.5019 -1.5019 -1.3480 -1.3480 -1.0636 -1.0636 -0.9165 -0.9165 -0.2318 -0.2318 -0.2095 -0.2095 -0.1885 -0.1885 0.3131 0.3131 0.4441 0.4441 0.5450 0.5450 0.8147 0.8147 1.0384 1.0384 1.1099 1.1099 1.1573 1.1573 1.2701 1.2701 1.4003 1.4003 1.6181 1.6181 1.6745 1.6745 1.7605 1.7605 1.8579 1.8579 1.8868 1.8868 1.9562 1.9562 8.8392 8.8392 9.5698 9.5698 9.7312 9.7312 10.9328 10.9328 11.4040 11.4040 11.4837 11.4837 11.9600 11.9600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2130 ( 14431 PWs) bands (ev): -56.8574 -56.8574 -31.2456 -31.2456 -23.8532 -23.8532 -23.8126 -23.8126 -17.7562 -17.7562 -17.5243 -17.5243 -17.5059 -17.5059 -17.2605 -17.2605 -16.8761 -16.8761 -16.8304 -16.8304 -13.6167 -13.6167 -13.5757 -13.5757 -2.6495 -2.6495 -2.4244 -2.4244 -1.5374 -1.5374 -1.3358 -1.3358 -1.1523 -1.1523 -0.9394 -0.9394 -0.2438 -0.2438 -0.1986 -0.1986 -0.1298 -0.1298 0.4023 0.4023 0.4619 0.4619 0.5741 0.5741 0.8056 0.8056 0.9869 0.9869 1.1138 1.1138 1.2065 1.2065 1.3140 1.3140 1.4146 1.4146 1.6003 1.6003 1.6744 1.6744 1.7634 1.7634 1.8489 1.8489 1.9012 1.9012 1.9353 1.9353 8.9364 8.9364 9.5714 9.5714 9.7457 9.7457 10.9406 10.9406 11.4713 11.4713 11.6457 11.6457 11.9471 11.9472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4260 ( 14411 PWs) bands (ev): -56.8574 -56.8574 -31.2457 -31.2457 -23.8527 -23.8527 -23.8136 -23.8136 -17.7368 -17.7368 -17.5319 -17.5319 -17.5133 -17.5133 -17.2586 -17.2586 -16.8832 -16.8832 -16.8201 -16.8201 -13.6272 -13.6272 -13.5792 -13.5792 -2.6545 -2.6545 -2.5000 -2.5000 -1.5730 -1.5730 -1.3772 -1.3772 -1.2387 -1.2387 -1.0475 -1.0475 -0.2026 -0.2026 -0.1191 -0.1191 -0.0562 -0.0562 0.3644 0.3644 0.5704 0.5704 0.6571 0.6571 0.7831 0.7831 1.0107 1.0107 1.1356 1.1356 1.2132 1.2132 1.3844 1.3844 1.4395 1.4395 1.6275 1.6275 1.6525 1.6525 1.7662 1.7662 1.8348 1.8348 1.8816 1.8816 1.9158 1.9158 9.1524 9.1524 9.5723 9.5723 9.7780 9.7780 10.9741 10.9741 11.5925 11.5925 11.6898 11.6898 11.8241 11.8241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.6390 ( 14396 PWs) bands (ev): -56.8574 -56.8574 -31.2457 -31.2457 -23.8524 -23.8524 -23.8141 -23.8141 -17.7267 -17.7267 -17.5355 -17.5355 -17.5170 -17.5170 -17.2584 -17.2584 -16.8867 -16.8867 -16.8149 -16.8149 -13.6324 -13.6324 -13.5812 -13.5812 -2.6492 -2.6492 -2.5443 -2.5443 -1.5740 -1.5740 -1.4353 -1.4353 -1.2388 -1.2388 -1.1194 -1.1194 -0.1389 -0.1389 -0.0900 -0.0900 -0.0248 -0.0248 0.3079 0.3079 0.5716 0.5716 0.7129 0.7129 0.8247 0.8247 1.0342 1.0342 1.1594 1.1594 1.1904 1.1904 1.3789 1.3789 1.4963 1.4963 1.5959 1.5959 1.6967 1.6967 1.7764 1.7764 1.7976 1.7976 1.8813 1.8813 1.8969 1.8969 9.2707 9.2707 9.5717 9.5717 9.8042 9.8042 11.1575 11.1575 11.2964 11.2964 11.6593 11.6593 11.7396 11.7396 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 14439 PWs) bands (ev): -56.8574 -56.8574 -31.2456 -31.2456 -23.8537 -23.8537 -23.8121 -23.8121 -17.7494 -17.7494 -17.5236 -17.5236 -17.5065 -17.5065 -17.2658 -17.2658 -16.8700 -16.8700 -16.8430 -16.8430 -13.6011 -13.6011 -13.5891 -13.5891 -2.5419 -2.5419 -2.4546 -2.4546 -1.3991 -1.3991 -1.1896 -1.1896 -1.0828 -1.0828 -0.9278 -0.9278 -0.2766 -0.2766 -0.2192 -0.2192 -0.2075 -0.2075 0.2742 0.2742 0.3506 0.3506 0.4119 0.4119 0.8544 0.8544 1.0411 1.0411 1.0981 1.0981 1.1891 1.1891 1.2836 1.2836 1.3758 1.3758 1.5876 1.5876 1.6816 1.6816 1.7557 1.7557 1.8351 1.8351 1.8749 1.8749 1.8968 1.8968 8.8773 8.8773 9.6228 9.6228 9.7951 9.7951 11.1144 11.1144 11.4789 11.4789 11.6088 11.6088 12.1704 12.1711 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2130 ( 14425 PWs) bands (ev): -56.8574 -56.8574 -31.2456 -31.2456 -23.8534 -23.8534 -23.8126 -23.8126 -17.7413 -17.7413 -17.5276 -17.5276 -17.5104 -17.5104 -17.2634 -17.2634 -16.8726 -16.8726 -16.8377 -16.8377 -13.6060 -13.6060 -13.5918 -13.5918 -2.5612 -2.5612 -2.4758 -2.4758 -1.4503 -1.4503 -1.2390 -1.2390 -1.1029 -1.1029 -0.9703 -0.9703 -0.2228 -0.2228 -0.1746 -0.1746 -0.1572 -0.1572 0.2457 0.2457 0.4097 0.4097 0.4828 0.4828 0.8151 0.8151 1.0151 1.0151 1.0995 1.0995 1.1859 1.1859 1.3198 1.3198 1.3931 1.3931 1.6069 1.6069 1.6698 1.6698 1.7364 1.7364 1.8426 1.8426 1.8799 1.8799 1.9030 1.9030 8.9726 8.9726 9.6172 9.6172 9.7990 9.7990 11.1494 11.1494 11.6522 11.6522 11.8300 11.8300 11.9940 11.9940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4260 ( 14401 PWs) bands (ev): -56.8574 -56.8574 -31.2457 -31.2457 -23.8529 -23.8529 -23.8136 -23.8136 -17.7245 -17.7245 -17.5354 -17.5354 -17.5179 -17.5179 -17.2598 -17.2598 -16.8787 -16.8787 -16.8263 -16.8263 -13.6158 -13.6158 -13.5975 -13.5975 -2.5981 -2.5981 -2.5182 -2.5182 -1.5410 -1.5410 -1.3049 -1.3049 -1.1549 -1.1549 -1.0372 -1.0372 -0.1791 -0.1791 -0.1258 -0.1258 -0.0702 -0.0702 0.2942 0.2942 0.4937 0.4937 0.6303 0.6303 0.7853 0.7853 0.9522 0.9522 1.0901 1.0901 1.1543 1.1543 1.3836 1.3836 1.4427 1.4427 1.6238 1.6238 1.6621 1.6621 1.7297 1.7297 1.8390 1.8390 1.8741 1.8741 1.9049 1.9049 9.1833 9.1833 9.6016 9.6016 9.8143 9.8143 11.2317 11.2317 11.6466 11.6466 11.8750 11.8750 11.9825 11.9825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.6390 ( 14386 PWs) bands (ev): -56.8574 -56.8574 -31.2457 -31.2457 -23.8526 -23.8526 -23.8141 -23.8141 -17.7157 -17.7157 -17.5391 -17.5391 -17.5216 -17.5216 -17.2587 -17.2587 -16.8817 -16.8817 -16.8204 -16.8204 -13.6206 -13.6206 -13.6004 -13.6004 -2.6158 -2.6158 -2.5393 -2.5393 -1.5821 -1.5821 -1.3262 -1.3262 -1.1853 -1.1853 -1.0662 -1.0662 -0.1690 -0.1690 -0.1131 -0.1131 -0.0363 -0.0363 0.3626 0.3626 0.4663 0.4663 0.7492 0.7492 0.7888 0.7888 0.9268 0.9268 1.0509 1.0509 1.1814 1.1814 1.3854 1.3854 1.4824 1.4824 1.5874 1.5874 1.6878 1.6878 1.7477 1.7477 1.8275 1.8275 1.8448 1.8448 1.9154 1.9154 9.2976 9.2976 9.5919 9.5919 9.8324 9.8324 11.3652 11.3652 11.4656 11.4656 11.8430 11.8430 11.8874 11.8874 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 0.0000 0.0000 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 0.2309-0.2130 ( 14400 PWs) bands (ev): -56.8574 -56.8574 -31.2456 -31.2456 -23.8529 -23.8529 -23.8126 -23.8126 -17.7790 -17.7790 -17.5142 -17.5142 -17.5038 -17.5038 -17.2567 -17.2567 -16.8811 -16.8811 -16.8194 -16.8194 -13.6245 -13.6245 -13.5589 -13.5589 -2.7412 -2.7412 -2.3892 -2.3892 -1.6511 -1.6511 -1.5076 -1.5076 -1.1421 -1.1421 -0.9913 -0.9913 -0.2147 -0.2147 -0.1622 -0.1622 -0.0991 -0.0991 0.4541 0.4541 0.6254 0.6254 0.6935 0.6935 0.7702 0.7702 0.9410 0.9410 1.1575 1.1575 1.2251 1.2251 1.3554 1.3554 1.4158 1.4158 1.5951 1.5951 1.7048 1.7048 1.8093 1.8093 1.8736 1.8736 1.9387 1.9387 1.9649 1.9649 8.8652 8.8652 9.4966 9.4966 9.6588 9.6588 10.5890 10.5890 11.3904 11.3904 11.4281 11.4281 11.8442 11.8442 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 0.0000 0.0000 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 0.2309-0.4260 ( 14411 PWs) bands (ev): -56.8574 -56.8574 -31.2457 -31.2457 -23.8524 -23.8524 -23.8136 -23.8136 -17.7558 -17.7558 -17.5214 -17.5214 -17.5108 -17.5108 -17.2576 -17.2576 -16.8898 -16.8898 -16.8108 -16.8108 -13.6349 -13.6349 -13.5606 -13.5606 -2.7129 -2.7129 -2.4998 -2.4998 -1.6054 -1.6054 -1.4578 -1.4578 -1.3539 -1.3539 -1.1650 -1.1650 -0.1991 -0.1991 -0.0942 -0.0942 -0.0348 -0.0348 0.4951 0.4951 0.6332 0.6332 0.7156 0.7156 0.8520 0.8520 1.0747 1.0747 1.2172 1.2172 1.2798 1.2798 1.3528 1.3528 1.4403 1.4403 1.6130 1.6130 1.6769 1.6769 1.8026 1.8026 1.8364 1.8364 1.8840 1.8840 1.9395 1.9395 9.1074 9.1074 9.5296 9.5296 9.7242 9.7242 10.8880 10.8880 11.2513 11.2513 11.3399 11.3399 11.5883 11.5883 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 0.0000 0.0000 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 0.4619-0.2130 ( 14419 PWs) bands (ev): -56.8574 -56.8574 -31.2456 -31.2456 -23.8533 -23.8533 -23.8126 -23.8126 -17.7510 -17.7510 -17.5294 -17.5294 -17.5022 -17.5022 -17.2628 -17.2628 -16.8772 -16.8772 -16.8308 -16.8308 -13.6132 -13.6132 -13.5813 -13.5813 -2.6191 -2.6191 -2.4387 -2.4387 -1.4712 -1.4712 -1.3456 -1.3456 -1.1360 -1.1360 -0.9609 -0.9609 -0.2480 -0.2480 -0.1751 -0.1751 -0.1306 -0.1306 0.3425 0.3425 0.4695 0.4695 0.5909 0.5909 0.7872 0.7872 0.9655 0.9655 1.1050 1.1050 1.2007 1.2007 1.2961 1.2961 1.4287 1.4287 1.5463 1.5463 1.6590 1.6590 1.7878 1.7878 1.8345 1.8345 1.9048 1.9048 1.9454 1.9454 8.9573 8.9573 9.5827 9.5827 9.7789 9.7789 11.1214 11.1214 11.3745 11.3745 11.6698 11.6699 12.0461 12.0461 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 0.0000 0.0000 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 0.4619-0.4260 ( 14430 PWs) bands (ev): -56.8574 -56.8574 -31.2457 -31.2457 -23.8528 -23.8528 -23.8136 -23.8136 -17.7325 -17.7325 -17.5373 -17.5373 -17.5097 -17.5097 -17.2600 -17.2600 -16.8829 -16.8829 -16.8211 -16.8211 -13.6241 -13.6241 -13.5849 -13.5849 -2.6368 -2.6368 -2.5012 -2.5012 -1.5497 -1.5497 -1.3845 -1.3845 -1.1975 -1.1975 -1.0484 -1.0484 -0.1753 -0.1753 -0.0891 -0.0891 -0.0483 -0.0483 0.3073 0.3073 0.5471 0.5471 0.6299 0.6299 0.7831 0.7831 0.9272 0.9272 1.1258 1.1258 1.2587 1.2587 1.3674 1.3674 1.4456 1.4456 1.6111 1.6111 1.6375 1.6375 1.7563 1.7563 1.8260 1.8260 1.8815 1.8815 1.9425 1.9425 9.1649 9.1649 9.5808 9.5808 9.7990 9.7990 11.1115 11.1115 11.4925 11.4925 11.6700 11.6700 11.9765 11.9765 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 0.0000 0.0000 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 3.5630 ev ! total energy = -497.65107593 Ry Harris-Foulkes estimate = -497.65107593 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -256.30536395 Ry hartree contribution = 163.66573692 Ry xc contribution = -112.01961504 Ry ewald contribution = -292.99183386 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Cs2HfF6.save init_run : 3.61s CPU 3.82s WALL ( 1 calls) electrons : 113.45s CPU 114.91s WALL ( 1 calls) Called by init_run: wfcinit : 2.99s CPU 3.10s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 98.72s CPU 99.91s WALL ( 9 calls) sum_band : 12.48s CPU 12.58s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 2.31s CPU 2.34s WALL ( 10 calls) mix_rho : 0.06s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.50s WALL ( 456 calls) cegterg : 91.18s CPU 91.79s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.50s WALL ( 216 calls) addusdens : 0.48s CPU 0.48s WALL ( 9 calls) Called by *egterg: h_psi : 62.08s CPU 62.40s WALL ( 1154 calls) s_psi : 3.36s CPU 3.35s WALL ( 1154 calls) g_psi : 0.15s CPU 0.17s WALL ( 914 calls) cdiaghg : 14.69s CPU 14.82s WALL ( 1130 calls) cegterg:over : 4.53s CPU 4.66s WALL ( 914 calls) cegterg:upda : 4.25s CPU 4.32s WALL ( 914 calls) cegterg:last : 1.27s CPU 1.26s WALL ( 216 calls) cdiaghg:chol : 0.95s CPU 0.88s WALL ( 1130 calls) cdiaghg:inve : 0.58s CPU 0.61s WALL ( 1130 calls) cdiaghg:para : 1.03s CPU 1.12s WALL ( 2260 calls) Called by h_psi: h_psi:vloc : 51.88s CPU 52.32s WALL ( 1154 calls) h_psi:vnl : 9.90s CPU 9.82s WALL ( 1154 calls) add_vuspsi : 5.34s CPU 5.40s WALL ( 1154 calls) General routines calbec : 6.03s CPU 5.85s WALL ( 1370 calls) fft : 0.07s CPU 0.08s WALL ( 186 calls) fftw : 57.39s CPU 58.04s WALL ( 251236 calls) Parallel routines fft_scatter : 16.89s CPU 17.16s WALL ( 251422 calls) PWSCF : 2m 2.76s CPU 2m 6.98s WALL This run was terminated on: 17:38:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=