Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:59:56 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 152 63 18 7470 1984 298 Max 153 64 19 7477 2007 300 Sum 5473 2275 649 269083 71921 10777 bravais-lattice index = 14 lattice parameter (alat) = 11.1148 a.u. unit-cell volume = 970.9419 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 67.0000 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)= 11.114828 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 4 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 atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) V 13.00 50.94150 V( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 269083 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 71921 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 516, 98) NL pseudopotentials 0.79 Mb ( 258, 200) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.06 Mb ( 7477) G-vector shells 0.01 Mb ( 1274) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.09 Mb ( 516, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.60 Mb ( 200, 2, 98) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 81.95514, renormalised to 82.00000 Starting wfc are 110 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 78.9 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 14.2 secs total energy = -653.15736461 Ry Harris-Foulkes estimate = -654.08185481 Ry estimated scf accuracy < 1.21330219 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 4.5 total cpu time spent up to now is 24.2 secs total energy = -652.62408493 Ry Harris-Foulkes estimate = -654.48581598 Ry estimated scf accuracy < 5.20547776 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-03, avg # of iterations = 3.2 total cpu time spent up to now is 32.8 secs total energy = -653.69741548 Ry Harris-Foulkes estimate = -653.88883993 Ry estimated scf accuracy < 0.56887843 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-04, avg # of iterations = 3.0 total cpu time spent up to now is 39.9 secs total energy = -653.76814418 Ry Harris-Foulkes estimate = -653.78070545 Ry estimated scf accuracy < 0.03300426 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-05, avg # of iterations = 4.7 total cpu time spent up to now is 48.9 secs total energy = -653.77519846 Ry Harris-Foulkes estimate = -653.77559662 Ry estimated scf accuracy < 0.00216622 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-06, avg # of iterations = 7.4 total cpu time spent up to now is 58.6 secs total energy = -653.77535284 Ry Harris-Foulkes estimate = -653.77581729 Ry estimated scf accuracy < 0.00552715 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-06, avg # of iterations = 1.0 total cpu time spent up to now is 64.8 secs total energy = -653.77557695 Ry Harris-Foulkes estimate = -653.77557846 Ry estimated scf accuracy < 0.00001058 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 3.8 total cpu time spent up to now is 74.1 secs total energy = -653.77558202 Ry Harris-Foulkes estimate = -653.77558251 Ry estimated scf accuracy < 0.00000236 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-09, avg # of iterations = 3.0 total cpu time spent up to now is 81.6 secs total energy = -653.77558243 Ry Harris-Foulkes estimate = -653.77558249 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 3.0 total cpu time spent up to now is 89.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9089 PWs) bands (ev): -58.4524 -58.4524 -44.6915 -44.6915 -32.9176 -32.9176 -32.0986 -32.0986 -32.0986 -32.0986 -23.9419 -23.9419 -23.9115 -23.9115 -17.9548 -17.9548 -17.6475 -17.6475 -17.6108 -17.6108 -17.6108 -17.6108 -17.5430 -17.5430 -17.5430 -17.5430 -16.5771 -16.5771 -16.4218 -16.4218 -16.4218 -16.4218 -7.7050 -7.7050 -7.5895 -7.5895 -7.4480 -7.4480 -7.4480 -7.4480 -7.3253 -7.3253 -7.3253 -7.3253 -0.8870 -0.8870 -0.0605 -0.0605 -0.0605 -0.0605 0.0385 0.0385 0.0385 0.0385 0.0470 0.0470 0.2133 0.2133 0.2148 0.2148 0.2148 0.2148 1.3463 1.3463 1.3463 1.3463 1.3753 1.3753 1.5527 1.5527 1.6196 1.6196 1.6196 1.6196 1.8953 1.8953 1.9272 1.9272 1.9272 1.9272 7.3136 7.3136 7.3136 7.3136 7.3571 7.3571 9.1866 9.1866 9.6178 9.6178 9.6178 9.6178 11.9772 11.9773 11.9773 11.9773 12.4816 12.4849 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 0.9860 0.9860 0.9860 0.9860 0.7416 0.7416 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 0.2449 ( 9021 PWs) bands (ev): -58.4524 -58.4524 -44.6915 -44.6915 -32.9175 -32.9175 -32.0985 -32.0985 -32.0985 -32.0985 -23.9382 -23.9382 -23.9137 -23.9137 -17.9756 -17.9756 -17.6812 -17.6812 -17.6629 -17.6629 -17.5932 -17.5932 -17.4929 -17.4929 -17.4860 -17.4860 -16.5887 -16.5887 -16.4356 -16.4356 -16.4275 -16.4275 -7.6809 -7.6809 -7.5881 -7.5881 -7.4289 -7.4289 -7.4147 -7.4147 -7.3294 -7.3294 -7.3169 -7.3169 -0.7727 -0.7727 -0.1292 -0.1292 -0.1242 -0.1242 0.0045 0.0045 0.0837 0.0837 0.0877 0.0877 0.1374 0.1374 0.3296 0.3296 0.3301 0.3301 1.2569 1.2569 1.2712 1.2712 1.3655 1.3655 1.3965 1.3965 1.5499 1.5499 1.5872 1.5872 1.8251 1.8251 1.8515 1.8515 1.8780 1.8780 7.3328 7.3328 7.3399 7.3399 7.3807 7.3807 9.5892 9.5892 9.5893 9.5893 9.6299 9.6299 12.2074 12.2074 12.2076 12.2077 12.4818 12.4818 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 0.9449 0.9449 0.9106 0.9106 0.3368 0.3368 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 0.4899 ( 8994 PWs) bands (ev): -58.4524 -58.4524 -44.6915 -44.6915 -32.9175 -32.9175 -32.0985 -32.0985 -32.0984 -32.0984 -23.9294 -23.9294 -23.9201 -23.9201 -18.0047 -18.0047 -17.7215 -17.7215 -17.7075 -17.7075 -17.5511 -17.5511 -17.4424 -17.4424 -17.4333 -17.4333 -16.6096 -16.6096 -16.4576 -16.4576 -16.4372 -16.4372 -7.6324 -7.6324 -7.5971 -7.5971 -7.3864 -7.3864 -7.3487 -7.3487 -7.3476 -7.3476 -7.3123 -7.3123 -0.5515 -0.5515 -0.1968 -0.1968 -0.1887 -0.1887 -0.0634 -0.0634 0.0611 0.0611 0.1819 0.1819 0.1874 0.1874 0.4729 0.4729 0.4779 0.4779 0.9424 0.9424 1.0912 1.0912 1.0973 1.0973 1.4795 1.4795 1.5121 1.5121 1.5477 1.5477 1.6886 1.6886 1.7146 1.7146 1.7845 1.7845 7.3596 7.3596 7.3792 7.3792 7.4167 7.4167 9.5490 9.5490 9.5492 9.5492 10.7164 10.7164 11.9084 11.9084 12.7835 12.7836 12.7841 12.7842 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 0.7052 0.7052 0.3618 0.3618 0.0347 0.0347 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 0.2309-0.0816 ( 9021 PWs) bands (ev): -58.4524 -58.4524 -44.6915 -44.6915 -32.9175 -32.9175 -32.0985 -32.0985 -32.0985 -32.0985 -23.9382 -23.9382 -23.9137 -23.9137 -17.9756 -17.9756 -17.6812 -17.6812 -17.6629 -17.6629 -17.5932 -17.5932 -17.4929 -17.4929 -17.4860 -17.4860 -16.5887 -16.5887 -16.4356 -16.4356 -16.4275 -16.4275 -7.6809 -7.6809 -7.5881 -7.5881 -7.4289 -7.4289 -7.4147 -7.4147 -7.3294 -7.3294 -7.3169 -7.3169 -0.7727 -0.7727 -0.1292 -0.1292 -0.1242 -0.1242 0.0045 0.0045 0.0837 0.0837 0.0877 0.0877 0.1374 0.1374 0.3296 0.3296 0.3301 0.3301 1.2569 1.2569 1.2712 1.2712 1.3655 1.3655 1.3965 1.3965 1.5499 1.5499 1.5872 1.5872 1.8251 1.8251 1.8515 1.8515 1.8780 1.8780 7.3328 7.3328 7.3399 7.3399 7.3807 7.3807 9.5892 9.5892 9.5893 9.5893 9.6299 9.6299 12.2074 12.2074 12.2076 12.2076 12.4818 12.4819 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 0.9449 0.9449 0.9106 0.9106 0.3369 0.3369 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 0.1633 ( 9001 PWs) bands (ev): -58.4524 -58.4524 -44.6915 -44.6915 -32.9175 -32.9175 -32.0985 -32.0985 -32.0985 -32.0985 -23.9373 -23.9373 -23.9140 -23.9140 -17.9677 -17.9677 -17.6811 -17.6811 -17.6366 -17.6366 -17.6144 -17.6144 -17.5414 -17.5414 -17.4582 -17.4582 -16.5880 -16.5880 -16.4384 -16.4384 -16.4216 -16.4216 -7.6747 -7.6747 -7.5862 -7.5862 -7.4276 -7.4276 -7.4002 -7.4002 -7.3263 -7.3263 -7.3161 -7.3161 -0.7546 -0.7546 -0.2235 -0.2235 -0.0734 -0.0734 -0.0448 -0.0448 0.1129 0.1129 0.1237 0.1237 0.2546 0.2546 0.2581 0.2581 0.3475 0.3475 1.2815 1.2815 1.2865 1.2865 1.3128 1.3128 1.3398 1.3398 1.5210 1.5210 1.5599 1.5599 1.7755 1.7755 1.7991 1.7991 1.9132 1.9132 7.3239 7.3239 7.3597 7.3597 7.3957 7.3957 9.4602 9.4602 9.6280 9.6280 9.8224 9.8224 12.2334 12.2334 12.2916 12.2916 12.5862 12.5862 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 0.9706 0.9706 0.7037 0.7037 0.1444 0.1444 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 0.4082 ( 9006 PWs) bands (ev): -58.4524 -58.4524 -44.6915 -44.6915 -32.9175 -32.9175 -32.0985 -32.0985 -32.0985 -32.0985 -23.9312 -23.9312 -23.9181 -23.9181 -17.9720 -17.9720 -17.7080 -17.7080 -17.6732 -17.6732 -17.5877 -17.5877 -17.4897 -17.4897 -17.4661 -17.4661 -16.5946 -16.5946 -16.4446 -16.4446 -16.4290 -16.4290 -7.6386 -7.6386 -7.5880 -7.5880 -7.3963 -7.3963 -7.3476 -7.3476 -7.3343 -7.3343 -7.3084 -7.3084 -0.6025 -0.6025 -0.3107 -0.3107 -0.1272 -0.1272 -0.0842 -0.0842 0.1660 0.1660 0.2098 0.2098 0.2207 0.2207 0.3760 0.3760 0.4744 0.4744 1.0271 1.0271 1.1106 1.1106 1.2510 1.2510 1.3714 1.3714 1.4342 1.4342 1.5048 1.5048 1.6460 1.6460 1.6755 1.6755 1.8542 1.8542 7.3470 7.3470 7.3954 7.3954 7.4310 7.4310 9.4019 9.4019 9.6036 9.6036 10.6565 10.6565 12.4523 12.4523 12.6199 12.6199 12.6840 12.6840 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 0.8580 0.8580 0.1470 0.1470 0.0125 0.0125 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 0.2309-0.5715 ( 8962 PWs) bands (ev): -58.4524 -58.4524 -44.6914 -44.6914 -32.9174 -32.9174 -32.0984 -32.0984 -32.0984 -32.0984 -23.9252 -23.9252 -23.9232 -23.9232 -17.9837 -17.9837 -17.7168 -17.7168 -17.6888 -17.6888 -17.5702 -17.5702 -17.4894 -17.4894 -17.4376 -17.4376 -16.6015 -16.6015 -16.4512 -16.4512 -16.4326 -16.4326 -7.6106 -7.6106 -7.6025 -7.6025 -7.3640 -7.3640 -7.3552 -7.3552 -7.3237 -7.3237 -7.3121 -7.3121 -0.4524 -0.4524 -0.4002 -0.4002 -0.1859 -0.1859 0.0445 0.0445 0.1019 0.1019 0.1627 0.1627 0.2205 0.2205 0.4464 0.4464 0.5018 0.5018 0.9989 0.9989 1.0961 1.0961 1.1098 1.1098 1.3674 1.3674 1.3832 1.3832 1.5062 1.5062 1.6307 1.6307 1.6933 1.6933 1.7468 1.7468 7.3743 7.3743 7.3964 7.3964 7.4358 7.4358 9.4359 9.4359 9.5541 9.5541 11.4336 11.4336 11.8040 11.8040 12.8581 12.8581 12.9775 12.9775 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 0.4480 0.4480 0.1379 0.1379 0.0088 0.0088 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 0.2309-0.3266 ( 9001 PWs) bands (ev): -58.4524 -58.4524 -44.6915 -44.6915 -32.9175 -32.9175 -32.0985 -32.0985 -32.0984 -32.0984 -23.9332 -23.9332 -23.9169 -23.9169 -17.9853 -17.9853 -17.7150 -17.7150 -17.6368 -17.6368 -17.6237 -17.6237 -17.4847 -17.4847 -17.4374 -17.4374 -16.5988 -16.5988 -16.4492 -16.4492 -16.4280 -16.4280 -7.6504 -7.6504 -7.5887 -7.5887 -7.4030 -7.4030 -7.3718 -7.3718 -7.3341 -7.3341 -7.3108 -7.3108 -0.6267 -0.6267 -0.2412 -0.2412 -0.1879 -0.1879 -0.0212 -0.0212 0.1245 0.1245 0.1717 0.1717 0.2138 0.2138 0.2946 0.2946 0.4736 0.4736 1.0553 1.0553 1.2424 1.2424 1.2549 1.2549 1.3707 1.3707 1.4472 1.4472 1.5404 1.5404 1.7217 1.7217 1.7601 1.7601 1.8221 1.8221 7.3568 7.3568 7.3695 7.3695 7.4090 7.4090 9.5314 9.5314 9.5434 9.5434 10.3029 10.3029 12.4749 12.4750 12.6108 12.6108 12.7216 12.7217 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 0.7463 0.7463 0.5368 0.5368 0.0599 0.0599 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 0.4619-0.1633 ( 8994 PWs) bands (ev): -58.4524 -58.4524 -44.6915 -44.6915 -32.9175 -32.9175 -32.0985 -32.0985 -32.0984 -32.0984 -23.9294 -23.9294 -23.9201 -23.9201 -18.0047 -18.0047 -17.7215 -17.7215 -17.7075 -17.7075 -17.5511 -17.5511 -17.4424 -17.4424 -17.4333 -17.4333 -16.6096 -16.6096 -16.4576 -16.4576 -16.4372 -16.4372 -7.6324 -7.6324 -7.5971 -7.5971 -7.3864 -7.3864 -7.3487 -7.3487 -7.3476 -7.3476 -7.3123 -7.3123 -0.5515 -0.5515 -0.1968 -0.1968 -0.1887 -0.1887 -0.0634 -0.0634 0.0611 0.0611 0.1819 0.1819 0.1874 0.1874 0.4729 0.4729 0.4779 0.4779 0.9424 0.9424 1.0912 1.0912 1.0973 1.0973 1.4795 1.4795 1.5121 1.5121 1.5477 1.5477 1.6886 1.6886 1.7146 1.7146 1.7845 1.7845 7.3596 7.3596 7.3792 7.3792 7.4167 7.4167 9.5490 9.5490 9.5492 9.5492 10.7164 10.7164 11.9084 11.9084 12.7835 12.7836 12.7842 12.7842 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 0.7052 0.7052 0.3618 0.3618 0.0347 0.0347 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 0.0816 ( 9006 PWs) bands (ev): -58.4524 -58.4524 -44.6915 -44.6915 -32.9175 -32.9175 -32.0985 -32.0985 -32.0985 -32.0985 -23.9312 -23.9312 -23.9181 -23.9181 -17.9720 -17.9720 -17.7080 -17.7080 -17.6732 -17.6732 -17.5877 -17.5877 -17.4897 -17.4897 -17.4661 -17.4661 -16.5946 -16.5946 -16.4446 -16.4446 -16.4290 -16.4290 -7.6386 -7.6386 -7.5880 -7.5880 -7.3963 -7.3963 -7.3476 -7.3476 -7.3343 -7.3343 -7.3084 -7.3084 -0.6025 -0.6025 -0.3107 -0.3107 -0.1272 -0.1272 -0.0842 -0.0842 0.1660 0.1660 0.2098 0.2098 0.2207 0.2207 0.3760 0.3760 0.4744 0.4744 1.0271 1.0271 1.1106 1.1106 1.2510 1.2510 1.3714 1.3714 1.4342 1.4342 1.5048 1.5048 1.6460 1.6460 1.6755 1.6755 1.8542 1.8542 7.3470 7.3470 7.3954 7.3954 7.4310 7.4310 9.4019 9.4019 9.6036 9.6036 10.6565 10.6565 12.4523 12.4523 12.6199 12.6199 12.6840 12.6840 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 0.8580 0.8580 0.1470 0.1470 0.0125 0.0125 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 0.3266 ( 8996 PWs) bands (ev): -58.4524 -58.4524 -44.6915 -44.6915 -32.9175 -32.9175 -32.0985 -32.0985 -32.0985 -32.0985 -23.9299 -23.9299 -23.9182 -23.9182 -17.9157 -17.9157 -17.6807 -17.6807 -17.6436 -17.6436 -17.6201 -17.6201 -17.5444 -17.5444 -17.5387 -17.5387 -16.5784 -16.5784 -16.4289 -16.4289 -16.4216 -16.4216 -7.6293 -7.6293 -7.5813 -7.5813 -7.3945 -7.3945 -7.3270 -7.3270 -7.3160 -7.3160 -7.3012 -7.3012 -0.6710 -0.6710 -0.2847 -0.2847 -0.2212 -0.2212 -0.0604 -0.0604 0.2761 0.2761 0.2834 0.2834 0.3318 0.3318 0.3358 0.3358 0.4972 0.4972 0.9696 0.9696 1.1616 1.1616 1.1843 1.1843 1.2031 1.2031 1.4457 1.4457 1.4818 1.4818 1.5230 1.5230 1.5502 1.5502 1.9040 1.9040 7.3304 7.3304 7.4330 7.4330 7.4665 7.4665 9.2308 9.2308 9.6412 9.6412 11.1261 11.1261 12.6374 12.6374 12.6813 12.6813 12.7626 12.7626 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 0.9535 0.9535 0.0108 0.0108 0.0009 0.0009 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 0.4619-0.6532 ( 8996 PWs) bands (ev): -58.4524 -58.4524 -44.6915 -44.6915 -32.9175 -32.9175 -32.0985 -32.0985 -32.0985 -32.0985 -23.9268 -23.9268 -23.9208 -23.9208 -17.9287 -17.9287 -17.6770 -17.6770 -17.6339 -17.6339 -17.6263 -17.6263 -17.5824 -17.5824 -17.4890 -17.4890 -16.5823 -16.5823 -16.4320 -16.4320 -16.4247 -16.4247 -7.6139 -7.6139 -7.5878 -7.5878 -7.3768 -7.3768 -7.3357 -7.3357 -7.3055 -7.3055 -7.3020 -7.3020 -0.6083 -0.6083 -0.3093 -0.3093 -0.1659 -0.1659 -0.1134 -0.1134 0.2077 0.2077 0.2998 0.2998 0.3085 0.3085 0.4097 0.4097 0.4790 0.4790 1.0416 1.0416 1.1398 1.1398 1.1620 1.1620 1.1918 1.1918 1.3343 1.3343 1.4787 1.4787 1.5110 1.5110 1.5543 1.5543 1.8490 1.8490 7.3509 7.3509 7.4327 7.4327 7.4673 7.4673 9.2541 9.2541 9.6102 9.6102 11.7120 11.7120 12.4211 12.4211 12.5928 12.5928 12.9287 12.9287 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 0.8195 0.8195 0.0110 0.0110 0.0009 0.0009 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 0.4619-0.4082 ( 8962 PWs) bands (ev): -58.4524 -58.4524 -44.6914 -44.6914 -32.9174 -32.9174 -32.0984 -32.0984 -32.0984 -32.0984 -23.9252 -23.9252 -23.9232 -23.9232 -17.9837 -17.9837 -17.7168 -17.7168 -17.6888 -17.6888 -17.5702 -17.5702 -17.4894 -17.4894 -17.4376 -17.4376 -16.6015 -16.6015 -16.4512 -16.4512 -16.4326 -16.4326 -7.6106 -7.6106 -7.6025 -7.6025 -7.3640 -7.3640 -7.3552 -7.3552 -7.3237 -7.3237 -7.3121 -7.3121 -0.4524 -0.4524 -0.4002 -0.4002 -0.1859 -0.1859 0.0445 0.0445 0.1019 0.1019 0.1627 0.1627 0.2205 0.2205 0.4464 0.4464 0.5018 0.5018 0.9989 0.9989 1.0961 1.0961 1.1098 1.1098 1.3674 1.3674 1.3832 1.3832 1.5062 1.5062 1.6307 1.6307 1.6933 1.6933 1.7468 1.7468 7.3743 7.3743 7.3964 7.3964 7.4358 7.4358 9.4359 9.4359 9.5541 9.5541 11.4336 11.4336 11.8040 11.8040 12.8581 12.8581 12.9775 12.9776 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 0.4480 0.4480 0.1379 0.1379 0.0088 0.0088 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 0.3464-0.2449 ( 9006 PWs) bands (ev): -58.4524 -58.4524 -44.6915 -44.6915 -32.9175 -32.9175 -32.0985 -32.0985 -32.0985 -32.0985 -23.9312 -23.9312 -23.9181 -23.9181 -17.9720 -17.9720 -17.7080 -17.7080 -17.6732 -17.6732 -17.5877 -17.5877 -17.4897 -17.4897 -17.4661 -17.4661 -16.5946 -16.5946 -16.4446 -16.4446 -16.4290 -16.4290 -7.6386 -7.6386 -7.5880 -7.5880 -7.3963 -7.3963 -7.3476 -7.3476 -7.3343 -7.3343 -7.3084 -7.3084 -0.6025 -0.6025 -0.3107 -0.3107 -0.1272 -0.1272 -0.0842 -0.0842 0.1660 0.1660 0.2098 0.2098 0.2207 0.2207 0.3760 0.3760 0.4744 0.4744 1.0271 1.0271 1.1106 1.1106 1.2510 1.2510 1.3714 1.3714 1.4342 1.4342 1.5048 1.5048 1.6460 1.6460 1.6755 1.6755 1.8542 1.8542 7.3470 7.3470 7.3954 7.3954 7.4310 7.4310 9.4019 9.4019 9.6036 9.6036 10.6565 10.6565 12.4523 12.4523 12.6199 12.6199 12.6840 12.6840 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 0.8580 0.8580 0.1470 0.1470 0.0125 0.0125 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 ( 9001 PWs) bands (ev): -58.4524 -58.4524 -44.6915 -44.6915 -32.9175 -32.9175 -32.0985 -32.0985 -32.0985 -32.0985 -23.9332 -23.9332 -23.9169 -23.9169 -17.9853 -17.9853 -17.7150 -17.7150 -17.6368 -17.6368 -17.6237 -17.6237 -17.4847 -17.4847 -17.4374 -17.4374 -16.5988 -16.5988 -16.4492 -16.4492 -16.4280 -16.4280 -7.6504 -7.6504 -7.5887 -7.5887 -7.4030 -7.4030 -7.3718 -7.3718 -7.3341 -7.3341 -7.3108 -7.3108 -0.6267 -0.6267 -0.2412 -0.2412 -0.1879 -0.1879 -0.0212 -0.0212 0.1245 0.1245 0.1717 0.1717 0.2138 0.2138 0.2946 0.2946 0.4736 0.4736 1.0553 1.0553 1.2424 1.2424 1.2549 1.2549 1.3707 1.3707 1.4472 1.4472 1.5404 1.5404 1.7217 1.7217 1.7601 1.7601 1.8221 1.8221 7.3568 7.3568 7.3695 7.3695 7.4090 7.4090 9.5314 9.5314 9.5434 9.5434 10.3029 10.3029 12.4749 12.4751 12.6108 12.6108 12.7216 12.7217 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 0.7463 0.7463 0.5368 0.5368 0.0599 0.0599 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 0.3464-0.7348 ( 8985 PWs) bands (ev): -58.4524 -58.4524 -44.6914 -44.6914 -32.9175 -32.9175 -32.0985 -32.0985 -32.0985 -32.0985 -23.9264 -23.9264 -23.9215 -23.9215 -17.9530 -17.9530 -17.6938 -17.6938 -17.6386 -17.6386 -17.6270 -17.6270 -17.5492 -17.5492 -17.4564 -17.4564 -16.5900 -16.5900 -16.4412 -16.4412 -16.4255 -16.4255 -7.6129 -7.6129 -7.5926 -7.5926 -7.3711 -7.3711 -7.3436 -7.3436 -7.3146 -7.3146 -7.3047 -7.3047 -0.5344 -0.5344 -0.3714 -0.3714 -0.1431 -0.1431 -0.0774 -0.0774 0.1062 0.1062 0.2904 0.2904 0.3216 0.3216 0.3756 0.3756 0.4860 0.4860 1.0654 1.0654 1.1235 1.1235 1.1478 1.1478 1.3068 1.3068 1.3427 1.3427 1.4143 1.4143 1.5267 1.5267 1.6720 1.6720 1.7931 1.7931 7.3697 7.3697 7.4073 7.4073 7.4580 7.4580 9.3254 9.3254 9.5834 9.5834 11.5212 11.5212 12.4297 12.4297 12.6608 12.6608 12.8044 12.8044 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 0.5333 0.5333 0.0669 0.0669 0.0017 0.0017 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 0.0816 ( 8962 PWs) bands (ev): -58.4524 -58.4524 -44.6914 -44.6914 -32.9174 -32.9174 -32.0984 -32.0984 -32.0984 -32.0984 -23.9252 -23.9252 -23.9232 -23.9232 -17.9837 -17.9837 -17.7168 -17.7168 -17.6888 -17.6888 -17.5702 -17.5702 -17.4894 -17.4894 -17.4376 -17.4376 -16.6015 -16.6015 -16.4512 -16.4512 -16.4326 -16.4326 -7.6106 -7.6106 -7.6025 -7.6025 -7.3640 -7.3640 -7.3552 -7.3552 -7.3237 -7.3237 -7.3121 -7.3121 -0.4524 -0.4524 -0.4002 -0.4002 -0.1859 -0.1859 0.0445 0.0445 0.1019 0.1019 0.1627 0.1627 0.2205 0.2205 0.4464 0.4464 0.5018 0.5018 0.9989 0.9989 1.0961 1.0961 1.1098 1.1098 1.3674 1.3674 1.3832 1.3832 1.5062 1.5062 1.6307 1.6307 1.6933 1.6933 1.7468 1.7468 7.3743 7.3743 7.3964 7.3964 7.4358 7.4358 9.4359 9.4359 9.5541 9.5541 11.4336 11.4336 11.8040 11.8040 12.8581 12.8581 12.9775 12.9775 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 0.4480 0.4480 0.1379 0.1379 0.0088 0.0088 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 0.5715 ( 8985 PWs) bands (ev): -58.4524 -58.4524 -44.6914 -44.6914 -32.9175 -32.9175 -32.0985 -32.0985 -32.0985 -32.0985 -23.9264 -23.9264 -23.9215 -23.9215 -17.9530 -17.9530 -17.6938 -17.6938 -17.6386 -17.6386 -17.6270 -17.6270 -17.5492 -17.5492 -17.4564 -17.4564 -16.5900 -16.5900 -16.4412 -16.4412 -16.4255 -16.4255 -7.6129 -7.6129 -7.5926 -7.5926 -7.3711 -7.3711 -7.3436 -7.3436 -7.3146 -7.3146 -7.3047 -7.3047 -0.5344 -0.5344 -0.3714 -0.3714 -0.1431 -0.1431 -0.0774 -0.0774 0.1062 0.1062 0.2904 0.2904 0.3216 0.3216 0.3756 0.3756 0.4860 0.4860 1.0654 1.0654 1.1235 1.1235 1.1478 1.1478 1.3068 1.3068 1.3427 1.3427 1.4143 1.4143 1.5267 1.5267 1.6720 1.6720 1.7931 1.7931 7.3697 7.3697 7.4073 7.4073 7.4580 7.4580 9.3254 9.3254 9.5834 9.5834 11.5212 11.5212 12.4297 12.4297 12.6608 12.6608 12.8044 12.8044 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 0.5333 0.5333 0.0669 0.0669 0.0017 0.0017 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 = 0.2000-0.5774-0.4082 ( 8996 PWs) bands (ev): -58.4524 -58.4524 -44.6915 -44.6915 -32.9175 -32.9175 -32.0985 -32.0985 -32.0985 -32.0985 -23.9268 -23.9268 -23.9208 -23.9208 -17.9287 -17.9287 -17.6770 -17.6770 -17.6339 -17.6339 -17.6263 -17.6263 -17.5824 -17.5824 -17.4890 -17.4890 -16.5823 -16.5823 -16.4320 -16.4320 -16.4247 -16.4247 -7.6139 -7.6139 -7.5878 -7.5878 -7.3768 -7.3768 -7.3357 -7.3357 -7.3055 -7.3055 -7.3020 -7.3020 -0.6083 -0.6083 -0.3093 -0.3093 -0.1659 -0.1659 -0.1134 -0.1134 0.2077 0.2077 0.2998 0.2998 0.3085 0.3085 0.4097 0.4097 0.4790 0.4790 1.0416 1.0416 1.1398 1.1398 1.1620 1.1620 1.1918 1.1918 1.3343 1.3343 1.4787 1.4787 1.5110 1.5110 1.5543 1.5543 1.8490 1.8490 7.3509 7.3509 7.4327 7.4327 7.4673 7.4673 9.2541 9.2541 9.6102 9.6102 11.7120 11.7120 12.4211 12.4211 12.5928 12.5928 12.9287 12.9287 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 0.8195 0.8195 0.0110 0.0110 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3715 ev ! total energy = -653.77558246 Ry Harris-Foulkes estimate = -653.77558246 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -361.29050881 Ry hartree contribution = 218.90664675 Ry xc contribution = -115.68359826 Ry ewald contribution = -395.70611366 Ry smearing contrib. (-TS) = -0.00200849 Ry convergence has been achieved in 10 iterations Writing output data file K2NaVF6.save init_run : 2.96s CPU 3.23s WALL ( 1 calls) electrons : 80.61s CPU 84.11s WALL ( 1 calls) Called by init_run: wfcinit : 2.25s CPU 2.30s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 66.46s CPU 67.36s WALL ( 10 calls) sum_band : 11.92s CPU 13.12s WALL ( 10 calls) v_of_rho : 0.19s CPU 0.19s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.18s CPU 0.18s WALL ( 11 calls) newd : 1.97s CPU 3.40s WALL ( 11 calls) mix_rho : 0.11s CPU 0.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.23s WALL ( 399 calls) cegterg : 64.27s CPU 64.84s WALL ( 190 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.85s WALL ( 190 calls) addusdens : 1.52s CPU 2.64s WALL ( 10 calls) Called by *egterg: h_psi : 41.70s CPU 42.12s WALL ( 960 calls) s_psi : 2.61s CPU 2.59s WALL ( 960 calls) g_psi : 0.06s CPU 0.09s WALL ( 751 calls) cdiaghg : 13.41s CPU 13.59s WALL ( 941 calls) cegterg:over : 2.62s CPU 2.64s WALL ( 751 calls) cegterg:upda : 2.48s CPU 2.51s WALL ( 751 calls) cegterg:last : 0.82s CPU 0.83s WALL ( 190 calls) cdiaghg:chol : 0.78s CPU 0.80s WALL ( 941 calls) cdiaghg:inve : 0.59s CPU 0.59s WALL ( 941 calls) cdiaghg:para : 1.02s CPU 1.05s WALL ( 1882 calls) Called by h_psi: h_psi:vloc : 36.48s CPU 36.86s WALL ( 960 calls) h_psi:vnl : 5.10s CPU 5.12s WALL ( 960 calls) add_vuspsi : 2.47s CPU 2.54s WALL ( 960 calls) General routines calbec : 3.58s CPU 3.54s WALL ( 1150 calls) fft : 0.41s CPU 0.41s WALL ( 325 calls) ffts : 0.03s CPU 0.03s WALL ( 84 calls) fftw : 39.49s CPU 39.98s WALL ( 228544 calls) interpolate : 0.13s CPU 0.13s WALL ( 84 calls) Parallel routines fft_scatter : 12.90s CPU 13.16s WALL ( 228953 calls) PWSCF : 1m28.49s CPU 1m34.07s WALL This run was terminated on: 18: 1:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=