Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:32:56 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 122 53 15 5356 1520 231 Max 123 54 16 5361 1542 234 Sum 4417 1915 547 192905 55009 8363 bravais-lattice index = 14 lattice parameter (alat) = 10.8275 a.u. unit-cell volume = 897.5818 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 10.827537 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 O 6.00 15.99940 O( 1.00) W 14.00 183.84000 W( 1.00) Ca 10.00 40.07800 Ca( 1.00) Pd 18.00 106.42000 Pd( 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: 192905 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 55009 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 402, 106) NL pseudopotentials 0.67 Mb ( 201, 220) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.04 Mb ( 5357) G-vector shells 0.01 Mb ( 994) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.60 Mb ( 402, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.71 Mb ( 220, 2, 106) Arrays for rho mixing 2.40 Mb ( 19683, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 87.98933, renormalised to 88.00000 Starting wfc are 126 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 73.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.5 total cpu time spent up to now is 18.1 secs total energy = -761.03579035 Ry Harris-Foulkes estimate = -763.51267343 Ry estimated scf accuracy < 3.23086731 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-03, avg # of iterations = 5.3 total cpu time spent up to now is 31.2 secs total energy = -760.01745442 Ry Harris-Foulkes estimate = -765.25585130 Ry estimated scf accuracy < 14.79435516 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-03, avg # of iterations = 4.9 total cpu time spent up to now is 41.8 secs total energy = -762.83735468 Ry Harris-Foulkes estimate = -763.20360415 Ry estimated scf accuracy < 1.24402493 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 2.4 total cpu time spent up to now is 48.5 secs total energy = -762.92689977 Ry Harris-Foulkes estimate = -762.96260757 Ry estimated scf accuracy < 0.17271315 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 6.1 total cpu time spent up to now is 59.4 secs total energy = -762.94841627 Ry Harris-Foulkes estimate = -762.96629986 Ry estimated scf accuracy < 0.05048054 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-05, avg # of iterations = 2.2 total cpu time spent up to now is 65.9 secs total energy = -762.95070014 Ry Harris-Foulkes estimate = -762.95281751 Ry estimated scf accuracy < 0.00559610 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-06, avg # of iterations = 7.1 total cpu time spent up to now is 81.7 secs total energy = -762.95389585 Ry Harris-Foulkes estimate = -762.95423849 Ry estimated scf accuracy < 0.00089941 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 1.2 total cpu time spent up to now is 87.8 secs total energy = -762.95387317 Ry Harris-Foulkes estimate = -762.95395625 Ry estimated scf accuracy < 0.00019456 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 4.9 total cpu time spent up to now is 98.8 secs total energy = -762.95399714 Ry Harris-Foulkes estimate = -762.95402605 Ry estimated scf accuracy < 0.00008981 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 1.0 total cpu time spent up to now is 104.8 secs total energy = -762.95399233 Ry Harris-Foulkes estimate = -762.95400098 Ry estimated scf accuracy < 0.00002817 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-08, avg # of iterations = 3.9 total cpu time spent up to now is 113.9 secs total energy = -762.95400371 Ry Harris-Foulkes estimate = -762.95400407 Ry estimated scf accuracy < 0.00000115 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 4.4 total cpu time spent up to now is 123.3 secs total energy = -762.95400399 Ry Harris-Foulkes estimate = -762.95400410 Ry estimated scf accuracy < 0.00000021 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-10, avg # of iterations = 4.2 total cpu time spent up to now is 132.1 secs total energy = -762.95400406 Ry Harris-Foulkes estimate = -762.95400407 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-11, avg # of iterations = 4.5 total cpu time spent up to now is 143.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6855 PWs) bands (ev): -73.6558 -73.6558 -64.8977 -64.8977 -42.4831 -42.4831 -38.0183 -38.0183 -38.0183 -38.0183 -36.3643 -36.3643 -31.0408 -31.0408 -31.0322 -31.0322 -26.7388 -26.7388 -26.7388 -26.7388 -12.2636 -12.2636 -12.2237 -12.2237 -11.8837 -11.8837 -11.8837 -11.8837 -11.8405 -11.8405 -11.8405 -11.8405 -8.7344 -8.7344 -7.9062 -7.9062 -7.9062 -7.9062 -7.3390 -7.3390 -6.9720 -6.9720 -6.9720 -6.9720 3.6970 3.6970 3.7040 3.7040 3.7040 3.7040 4.1412 4.1412 4.1412 4.1412 4.2122 4.2122 5.7197 5.7197 6.2165 6.2165 6.2165 6.2165 7.7763 7.7763 7.7763 7.7763 7.7925 7.7925 8.0509 8.0509 8.2062 8.2062 8.2062 8.2062 8.3171 8.3171 8.3171 8.3171 8.6428 8.6428 8.8827 8.8827 8.9013 8.9013 8.9013 8.9013 10.3244 10.3244 10.3244 10.3244 12.8791 12.8791 12.8791 12.8791 13.1425 13.1425 13.2880 13.2880 13.3906 13.3906 13.3906 13.3906 14.1320 14.1320 14.1534 14.1534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6868 PWs) bands (ev): -73.6558 -73.6558 -64.8977 -64.8977 -42.4832 -42.4832 -38.0184 -38.0184 -38.0184 -38.0184 -36.3643 -36.3643 -31.0399 -31.0399 -31.0330 -31.0330 -26.7388 -26.7388 -26.7388 -26.7388 -12.2622 -12.2622 -12.2320 -12.2320 -11.8849 -11.8849 -11.8810 -11.8810 -11.8538 -11.8538 -11.8465 -11.8465 -8.6371 -8.6371 -7.9028 -7.9028 -7.9002 -7.9002 -7.3663 -7.3663 -7.0298 -7.0298 -6.9700 -6.9700 3.8354 3.8354 3.8693 3.8693 3.9517 3.9517 4.2235 4.2235 4.2570 4.2570 4.3290 4.3290 5.5523 5.5523 5.9991 5.9991 6.0945 6.0945 7.0749 7.0749 7.1354 7.1354 7.4189 7.4189 7.7439 7.7439 7.7771 7.7771 7.8553 7.8553 8.6826 8.6826 8.6985 8.6985 8.7492 8.7492 8.8043 8.8043 8.8700 8.8700 9.0676 9.0676 10.8418 10.8418 10.8952 10.8952 12.7491 12.7491 12.8365 12.8365 13.1866 13.1866 13.6887 13.6887 13.6901 13.6901 13.7124 13.7124 14.3386 14.3386 14.3668 14.3668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6865 PWs) bands (ev): -73.6558 -73.6558 -64.8977 -64.8977 -42.4832 -42.4832 -38.0184 -38.0184 -38.0183 -38.0183 -36.3643 -36.3643 -31.0377 -31.0377 -31.0351 -31.0351 -26.7389 -26.7389 -26.7389 -26.7389 -12.2583 -12.2583 -12.2471 -12.2471 -11.8867 -11.8867 -11.8746 -11.8746 -11.8729 -11.8729 -11.8599 -11.8599 -8.4530 -8.4530 -7.8973 -7.8973 -7.8906 -7.8906 -7.4576 -7.4576 -7.1027 -7.1027 -6.9666 -6.9666 4.0625 4.0625 4.2138 4.2138 4.2216 4.2216 4.5510 4.5510 4.6567 4.6567 4.8549 4.8549 5.1832 5.1832 5.5977 5.5977 5.7423 5.7423 6.2274 6.2274 6.2774 6.2774 6.3377 6.3377 7.5400 7.5400 7.5700 7.5700 8.0174 8.0174 8.3155 8.3155 8.3339 8.3339 8.6129 8.6129 9.0878 9.0878 9.2508 9.2508 9.4425 9.4425 11.5197 11.5197 11.6298 11.6298 12.5221 12.5221 12.7145 12.7145 13.0180 13.0180 14.3195 14.3195 14.3439 14.3439 14.3607 14.3607 14.4820 14.4820 14.6482 14.6482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6868 PWs) bands (ev): -73.6558 -73.6558 -64.8977 -64.8977 -42.4832 -42.4832 -38.0184 -38.0184 -38.0184 -38.0184 -36.3643 -36.3643 -31.0399 -31.0399 -31.0330 -31.0330 -26.7388 -26.7388 -26.7388 -26.7388 -12.2622 -12.2622 -12.2320 -12.2320 -11.8849 -11.8849 -11.8810 -11.8810 -11.8538 -11.8538 -11.8465 -11.8465 -8.6371 -8.6371 -7.9028 -7.9028 -7.9002 -7.9002 -7.3663 -7.3663 -7.0298 -7.0298 -6.9700 -6.9700 3.8354 3.8354 3.8693 3.8693 3.9517 3.9517 4.2235 4.2235 4.2570 4.2570 4.3290 4.3290 5.5523 5.5523 5.9991 5.9991 6.0945 6.0945 7.0749 7.0749 7.1354 7.1354 7.4189 7.4189 7.7439 7.7439 7.7771 7.7771 7.8553 7.8553 8.6826 8.6826 8.6985 8.6985 8.7492 8.7492 8.8043 8.8043 8.8700 8.8700 9.0676 9.0676 10.8418 10.8418 10.8952 10.8952 12.7491 12.7491 12.8365 12.8365 13.1866 13.1866 13.6887 13.6887 13.6901 13.6901 13.7124 13.7124 14.3386 14.3386 14.3668 14.3726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6895 PWs) bands (ev): -73.6558 -73.6558 -64.8977 -64.8977 -42.4832 -42.4832 -38.0184 -38.0184 -38.0184 -38.0184 -36.3643 -36.3643 -31.0398 -31.0398 -31.0331 -31.0331 -26.7389 -26.7389 -26.7388 -26.7388 -12.2623 -12.2623 -12.2354 -12.2354 -11.8924 -11.8924 -11.8731 -11.8731 -11.8666 -11.8666 -11.8386 -11.8386 -8.6124 -8.6124 -7.9243 -7.9243 -7.8987 -7.8987 -7.3610 -7.3610 -7.0286 -7.0286 -6.9604 -6.9604 3.6565 3.6565 3.7016 3.7016 4.0570 4.0570 4.3154 4.3154 4.4211 4.4211 4.4427 4.4427 5.4186 5.4186 6.0163 6.0163 6.2060 6.2060 7.0407 7.0407 7.1244 7.1244 7.1429 7.1429 7.5626 7.5626 7.9672 7.9672 8.0679 8.0679 8.4036 8.4036 8.4256 8.4256 8.5026 8.5026 8.8698 8.8698 9.2171 9.2171 9.3605 9.3605 10.3295 10.3295 11.1721 11.1721 12.8036 12.8036 12.9084 12.9084 13.2868 13.2868 13.7026 13.7026 13.7640 13.7640 13.9010 13.9010 14.2401 14.2401 14.5241 14.5242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2050 0.2050 0.0000 0.0000 0.0000 0.0000 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 ( 6869 PWs) bands (ev): -73.6558 -73.6558 -64.8977 -64.8977 -42.4832 -42.4832 -38.0184 -38.0184 -38.0184 -38.0184 -36.3643 -36.3643 -31.0383 -31.0383 -31.0345 -31.0345 -26.7389 -26.7389 -26.7388 -26.7388 -12.2607 -12.2607 -12.2485 -12.2485 -11.8979 -11.8979 -11.8869 -11.8869 -11.8637 -11.8637 -11.8440 -11.8440 -8.4708 -8.4708 -7.9658 -7.9658 -7.8917 -7.8917 -7.3826 -7.3826 -7.0591 -7.0591 -6.9622 -6.9622 3.7571 3.7571 3.8490 3.8490 4.1021 4.1021 4.3608 4.3608 4.6295 4.6295 4.7140 4.7140 5.5713 5.5713 5.9460 5.9460 6.0720 6.0720 6.3360 6.3360 6.5132 6.5132 7.1294 7.1294 7.3256 7.3256 7.5903 7.5903 7.7532 7.7532 7.9745 7.9745 8.0698 8.0698 8.7246 8.7246 8.8899 8.8899 9.4852 9.4852 9.6424 9.6424 10.8592 10.8592 11.4264 11.4264 12.6894 12.6894 12.9127 12.9127 13.2496 13.2496 14.2276 14.2276 14.2767 14.2767 14.4116 14.4116 14.5701 14.5701 14.8054 14.8056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6873 PWs) bands (ev): -73.6558 -73.6558 -64.8977 -64.8977 -42.4832 -42.4832 -38.0184 -38.0184 -38.0184 -38.0184 -36.3643 -36.3643 -31.0367 -31.0367 -31.0361 -31.0361 -26.7389 -26.7389 -26.7389 -26.7389 -12.2594 -12.2594 -12.2533 -12.2533 -11.8989 -11.8989 -11.8914 -11.8914 -11.8568 -11.8568 -11.8545 -11.8545 -8.4018 -8.4018 -7.9705 -7.9705 -7.8903 -7.8903 -7.4082 -7.4082 -7.0806 -7.0806 -6.9685 -6.9685 3.7523 3.7523 4.1376 4.1376 4.2619 4.2619 4.4967 4.4967 4.6696 4.6696 4.7586 4.7586 5.3891 5.3891 5.7573 5.7573 5.9613 5.9613 6.2752 6.2752 6.3260 6.3260 6.7500 6.7500 7.3045 7.3045 7.3625 7.3625 7.7653 7.7653 7.8641 7.8641 8.1800 8.1800 8.4589 8.4589 9.2330 9.2330 9.4678 9.4678 9.6605 9.6605 11.1765 11.1765 11.5686 11.5686 12.6019 12.6019 12.8466 12.8466 13.1886 13.1886 14.4997 14.4997 14.6134 14.6134 14.6532 14.6532 14.6852 14.6852 14.7470 14.7470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1570 0.1570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6859 PWs) bands (ev): -73.6558 -73.6558 -64.8977 -64.8977 -42.4831 -42.4831 -38.0184 -38.0184 -38.0184 -38.0184 -36.3643 -36.3643 -31.0388 -31.0388 -31.0341 -31.0341 -26.7389 -26.7389 -26.7389 -26.7389 -12.2609 -12.2609 -12.2426 -12.2426 -11.8928 -11.8928 -11.8754 -11.8754 -11.8703 -11.8703 -11.8473 -11.8473 -8.5172 -8.5172 -7.9218 -7.9218 -7.8961 -7.8961 -7.3957 -7.3957 -7.0670 -7.0670 -6.9673 -6.9673 3.6653 3.6653 4.1565 4.1565 4.2456 4.2456 4.3422 4.3422 4.4068 4.4068 4.7670 4.7670 5.2836 5.2836 5.6864 5.6864 6.0937 6.0937 6.2635 6.2635 6.8538 6.8538 7.2549 7.2549 7.3173 7.3173 7.5295 7.5295 7.8393 7.8393 8.2971 8.2971 8.4159 8.4159 8.5741 8.5741 9.1615 9.1615 9.2237 9.2237 9.4191 9.4191 10.7624 10.7624 11.5784 11.5784 12.6717 12.6717 12.8163 12.8163 13.1804 13.1804 14.0555 14.0555 14.1132 14.1132 14.3363 14.3363 14.5344 14.5344 14.5954 14.5958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6865 PWs) bands (ev): -73.6558 -73.6558 -64.8977 -64.8977 -42.4832 -42.4832 -38.0184 -38.0184 -38.0183 -38.0183 -36.3643 -36.3643 -31.0377 -31.0377 -31.0351 -31.0351 -26.7389 -26.7389 -26.7389 -26.7389 -12.2583 -12.2583 -12.2471 -12.2471 -11.8867 -11.8867 -11.8746 -11.8746 -11.8729 -11.8729 -11.8599 -11.8599 -8.4530 -8.4530 -7.8973 -7.8973 -7.8906 -7.8906 -7.4576 -7.4576 -7.1027 -7.1027 -6.9666 -6.9666 4.0625 4.0625 4.2138 4.2138 4.2216 4.2216 4.5510 4.5510 4.6567 4.6567 4.8549 4.8549 5.1832 5.1832 5.5977 5.5977 5.7423 5.7423 6.2274 6.2274 6.2774 6.2774 6.3377 6.3377 7.5400 7.5400 7.5700 7.5700 8.0174 8.0174 8.3155 8.3155 8.3339 8.3339 8.6129 8.6129 9.0878 9.0878 9.2508 9.2508 9.4425 9.4425 11.5197 11.5197 11.6298 11.6298 12.5221 12.5221 12.7145 12.7145 13.0180 13.0180 14.3195 14.3195 14.3439 14.3439 14.3607 14.3607 14.4820 14.4820 14.6482 14.6482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6869 PWs) bands (ev): -73.6558 -73.6558 -64.8977 -64.8977 -42.4832 -42.4832 -38.0184 -38.0184 -38.0184 -38.0184 -36.3643 -36.3643 -31.0383 -31.0383 -31.0345 -31.0345 -26.7389 -26.7389 -26.7388 -26.7388 -12.2607 -12.2607 -12.2485 -12.2485 -11.8979 -11.8979 -11.8869 -11.8869 -11.8637 -11.8637 -11.8440 -11.8440 -8.4708 -8.4708 -7.9658 -7.9658 -7.8917 -7.8917 -7.3826 -7.3826 -7.0591 -7.0591 -6.9622 -6.9622 3.7571 3.7571 3.8490 3.8490 4.1021 4.1021 4.3608 4.3608 4.6295 4.6295 4.7140 4.7140 5.5713 5.5713 5.9460 5.9460 6.0720 6.0720 6.3360 6.3360 6.5132 6.5132 7.1294 7.1294 7.3256 7.3256 7.5903 7.5903 7.7532 7.7532 7.9745 7.9745 8.0698 8.0698 8.7246 8.7246 8.8899 8.8899 9.4852 9.4852 9.6424 9.6424 10.8592 10.8592 11.4264 11.4264 12.6894 12.6894 12.9127 12.9127 13.2496 13.2496 14.2276 14.2276 14.2767 14.2767 14.4116 14.4116 14.5701 14.5701 14.8055 14.8055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6886 PWs) bands (ev): -73.6558 -73.6558 -64.8977 -64.8977 -42.4832 -42.4832 -38.0184 -38.0184 -38.0184 -38.0184 -36.3643 -36.3643 -31.0381 -31.0381 -31.0347 -31.0347 -26.7390 -26.7390 -26.7388 -26.7388 -12.2616 -12.2616 -12.2579 -12.2579 -11.9063 -11.9063 -11.9027 -11.9027 -11.8542 -11.8542 -11.8355 -11.8355 -8.4292 -8.4292 -8.0563 -8.0563 -7.8866 -7.8866 -7.3348 -7.3348 -7.0126 -7.0126 -6.9419 -6.9419 3.3994 3.3994 3.6910 3.6910 3.8998 3.8998 4.1428 4.1428 4.7699 4.7699 4.8477 4.8477 6.0270 6.0270 6.3676 6.3676 6.4193 6.4193 6.5785 6.5785 6.6735 6.6735 6.7223 6.7223 7.2490 7.2490 7.3853 7.3853 7.4182 7.4182 7.9538 7.9538 8.0798 8.0798 8.4706 8.4706 8.8295 8.8295 9.7393 9.7393 9.8825 9.8825 10.3405 10.3405 10.9974 10.9974 12.6919 12.6919 13.2501 13.2501 13.6125 13.6125 14.2760 14.2760 14.3368 14.3368 14.3387 14.3387 14.6017 14.6017 15.0930 15.0930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6878 PWs) bands (ev): -73.6558 -73.6558 -64.8977 -64.8977 -42.4831 -42.4831 -38.0184 -38.0184 -38.0184 -38.0184 -36.3643 -36.3643 -31.0373 -31.0373 -31.0355 -31.0355 -26.7390 -26.7390 -26.7388 -26.7388 -12.2631 -12.2631 -12.2584 -12.2584 -11.9088 -11.9088 -11.9034 -11.9034 -11.8511 -11.8511 -11.8411 -11.8411 -8.3869 -8.3869 -8.0629 -8.0629 -7.8858 -7.8858 -7.3383 -7.3383 -7.0144 -7.0144 -6.9661 -6.9661 3.4162 3.4162 3.8374 3.8374 4.0185 4.0185 4.1869 4.1869 4.7097 4.7097 4.8368 4.8368 5.8787 5.8787 6.1842 6.1842 6.2723 6.2723 6.5018 6.5018 7.0109 7.0109 7.0265 7.0265 7.0744 7.0744 7.2165 7.2165 7.3697 7.3697 7.5911 7.5911 7.7370 7.7370 8.7029 8.7029 8.9052 8.9052 9.7222 9.7222 9.8875 9.8875 10.8189 10.8189 10.8603 10.8603 12.6437 12.6437 13.1812 13.1812 13.5253 13.5253 14.4478 14.4478 14.5441 14.5441 14.6031 14.6031 14.7642 14.7642 14.9938 14.9938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6873 PWs) bands (ev): -73.6558 -73.6558 -64.8977 -64.8977 -42.4832 -42.4832 -38.0184 -38.0184 -38.0184 -38.0184 -36.3643 -36.3643 -31.0367 -31.0367 -31.0361 -31.0361 -26.7389 -26.7389 -26.7389 -26.7389 -12.2594 -12.2594 -12.2533 -12.2533 -11.8989 -11.8989 -11.8914 -11.8914 -11.8568 -11.8568 -11.8545 -11.8545 -8.4018 -8.4018 -7.9705 -7.9705 -7.8903 -7.8903 -7.4082 -7.4082 -7.0806 -7.0806 -6.9685 -6.9685 3.7523 3.7523 4.1376 4.1376 4.2619 4.2619 4.4967 4.4967 4.6696 4.6696 4.7586 4.7586 5.3891 5.3891 5.7573 5.7573 5.9613 5.9613 6.2752 6.2752 6.3260 6.3260 6.7500 6.7500 7.3045 7.3045 7.3625 7.3625 7.7653 7.7653 7.8641 7.8641 8.1800 8.1800 8.4589 8.4589 9.2330 9.2330 9.4678 9.4678 9.6605 9.6605 11.1765 11.1765 11.5686 11.5686 12.6019 12.6019 12.8466 12.8466 13.1886 13.1886 14.4997 14.4997 14.6134 14.6134 14.6532 14.6532 14.6852 14.6852 14.7470 14.7470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1570 0.1570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6869 PWs) bands (ev): -73.6558 -73.6558 -64.8977 -64.8977 -42.4832 -42.4832 -38.0184 -38.0184 -38.0184 -38.0184 -36.3643 -36.3643 -31.0383 -31.0383 -31.0345 -31.0345 -26.7389 -26.7389 -26.7388 -26.7388 -12.2607 -12.2607 -12.2485 -12.2485 -11.8979 -11.8979 -11.8869 -11.8869 -11.8637 -11.8637 -11.8440 -11.8440 -8.4708 -8.4708 -7.9658 -7.9658 -7.8917 -7.8917 -7.3826 -7.3826 -7.0591 -7.0591 -6.9622 -6.9622 3.7571 3.7571 3.8490 3.8490 4.1021 4.1021 4.3608 4.3608 4.6295 4.6295 4.7140 4.7140 5.5713 5.5713 5.9460 5.9460 6.0720 6.0720 6.3360 6.3360 6.5132 6.5132 7.1294 7.1294 7.3256 7.3256 7.5903 7.5903 7.7532 7.7532 7.9745 7.9745 8.0698 8.0698 8.7246 8.7246 8.8899 8.8899 9.4852 9.4852 9.6424 9.6424 10.8592 10.8592 11.4264 11.4264 12.6894 12.6894 12.9127 12.9127 13.2496 13.2496 14.2276 14.2276 14.2767 14.2767 14.4116 14.4116 14.5701 14.5701 14.8055 14.8055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6859 PWs) bands (ev): -73.6558 -73.6558 -64.8977 -64.8977 -42.4831 -42.4831 -38.0184 -38.0184 -38.0184 -38.0184 -36.3643 -36.3643 -31.0388 -31.0388 -31.0341 -31.0341 -26.7389 -26.7389 -26.7389 -26.7389 -12.2609 -12.2609 -12.2426 -12.2426 -11.8928 -11.8928 -11.8754 -11.8754 -11.8703 -11.8703 -11.8473 -11.8473 -8.5172 -8.5172 -7.9218 -7.9218 -7.8961 -7.8961 -7.3957 -7.3957 -7.0670 -7.0670 -6.9673 -6.9673 3.6653 3.6653 4.1565 4.1565 4.2456 4.2456 4.3422 4.3422 4.4068 4.4068 4.7670 4.7670 5.2836 5.2836 5.6864 5.6864 6.0937 6.0937 6.2635 6.2635 6.8538 6.8538 7.2549 7.2549 7.3173 7.3173 7.5295 7.5295 7.8393 7.8393 8.2971 8.2971 8.4159 8.4159 8.5741 8.5741 9.1615 9.1615 9.2237 9.2237 9.4191 9.4191 10.7624 10.7624 11.5784 11.5784 12.6717 12.6717 12.8163 12.8163 13.1804 13.1804 14.0555 14.0555 14.1132 14.1132 14.3363 14.3363 14.5344 14.5344 14.5954 14.5955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6867 PWs) bands (ev): -73.6558 -73.6558 -64.8977 -64.8977 -42.4831 -42.4831 -38.0184 -38.0184 -38.0183 -38.0183 -36.3643 -36.3643 -31.0371 -31.0371 -31.0357 -31.0357 -26.7390 -26.7390 -26.7388 -26.7388 -12.2620 -12.2620 -12.2560 -12.2560 -11.9060 -11.9060 -11.8990 -11.8990 -11.8531 -11.8531 -11.8454 -11.8454 -8.3941 -8.3941 -8.0297 -8.0297 -7.8875 -7.8875 -7.3585 -7.3585 -7.0372 -7.0372 -6.9726 -6.9726 3.4994 3.4994 3.9358 3.9358 4.1737 4.1737 4.3641 4.3641 4.6098 4.6098 4.8110 4.8110 5.5268 5.5268 6.0337 6.0337 6.1975 6.1975 6.5550 6.5550 6.7185 6.7185 6.9004 6.9004 7.2582 7.2582 7.2896 7.2896 7.4840 7.4840 7.5234 7.5234 8.0586 8.0586 8.4584 8.4584 9.2366 9.2366 9.5293 9.5293 9.8383 9.8383 10.7608 10.7608 11.2773 11.2773 12.7092 12.7092 12.9222 12.9222 13.4665 13.4665 14.5592 14.5592 14.5901 14.5901 14.6923 14.6923 14.7967 14.7967 14.8111 14.8111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 6873 PWs) bands (ev): -73.6558 -73.6558 -64.8977 -64.8977 -42.4832 -42.4832 -38.0184 -38.0184 -38.0184 -38.0184 -36.3643 -36.3643 -31.0367 -31.0367 -31.0361 -31.0361 -26.7389 -26.7389 -26.7389 -26.7389 -12.2594 -12.2594 -12.2533 -12.2533 -11.8989 -11.8989 -11.8914 -11.8914 -11.8568 -11.8568 -11.8545 -11.8545 -8.4018 -8.4018 -7.9705 -7.9705 -7.8903 -7.8903 -7.4082 -7.4082 -7.0806 -7.0806 -6.9685 -6.9685 3.7523 3.7523 4.1376 4.1376 4.2619 4.2619 4.4967 4.4967 4.6696 4.6696 4.7586 4.7586 5.3891 5.3891 5.7573 5.7573 5.9613 5.9613 6.2752 6.2752 6.3260 6.3260 6.7500 6.7500 7.3045 7.3045 7.3625 7.3625 7.7653 7.7653 7.8641 7.8641 8.1800 8.1800 8.4589 8.4589 9.2330 9.2330 9.4678 9.4678 9.6605 9.6605 11.1765 11.1765 11.5686 11.5686 12.6019 12.6019 12.8466 12.8466 13.1886 13.1886 14.4997 14.4997 14.6134 14.6134 14.6532 14.6532 14.6852 14.6852 14.7470 14.7470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1570 0.1570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6867 PWs) bands (ev): -73.6558 -73.6558 -64.8977 -64.8977 -42.4831 -42.4831 -38.0184 -38.0184 -38.0183 -38.0183 -36.3643 -36.3643 -31.0371 -31.0371 -31.0357 -31.0357 -26.7390 -26.7390 -26.7388 -26.7388 -12.2620 -12.2620 -12.2560 -12.2560 -11.9060 -11.9060 -11.8990 -11.8990 -11.8531 -11.8531 -11.8454 -11.8454 -8.3941 -8.3941 -8.0297 -8.0297 -7.8875 -7.8875 -7.3585 -7.3585 -7.0372 -7.0372 -6.9726 -6.9726 3.4994 3.4994 3.9358 3.9358 4.1737 4.1737 4.3641 4.3641 4.6098 4.6098 4.8110 4.8110 5.5268 5.5268 6.0337 6.0337 6.1975 6.1975 6.5550 6.5550 6.7185 6.7185 6.9004 6.9004 7.2582 7.2582 7.2896 7.2896 7.4840 7.4840 7.5234 7.5234 8.0586 8.0586 8.4584 8.4584 9.2366 9.2366 9.5293 9.5293 9.8383 9.8383 10.7608 10.7608 11.2773 11.2773 12.7092 12.7092 12.9222 12.9222 13.4665 13.4665 14.5592 14.5592 14.5901 14.5901 14.6923 14.6923 14.7967 14.7967 14.8111 14.8111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 6878 PWs) bands (ev): -73.6558 -73.6558 -64.8977 -64.8977 -42.4831 -42.4831 -38.0184 -38.0184 -38.0184 -38.0184 -36.3643 -36.3643 -31.0373 -31.0373 -31.0355 -31.0355 -26.7390 -26.7390 -26.7388 -26.7388 -12.2631 -12.2631 -12.2584 -12.2584 -11.9088 -11.9088 -11.9034 -11.9034 -11.8511 -11.8511 -11.8411 -11.8411 -8.3869 -8.3869 -8.0629 -8.0629 -7.8858 -7.8858 -7.3383 -7.3383 -7.0144 -7.0144 -6.9661 -6.9661 3.4162 3.4162 3.8374 3.8374 4.0185 4.0185 4.1869 4.1869 4.7097 4.7097 4.8368 4.8368 5.8787 5.8787 6.1842 6.1842 6.2723 6.2723 6.5018 6.5018 7.0109 7.0109 7.0265 7.0265 7.0744 7.0744 7.2165 7.2165 7.3697 7.3697 7.5911 7.5911 7.7370 7.7370 8.7029 8.7029 8.9052 8.9052 9.7222 9.7222 9.8875 9.8875 10.8189 10.8189 10.8603 10.8603 12.6437 12.6437 13.1812 13.1812 13.5253 13.5253 14.4478 14.4478 14.5441 14.5441 14.6031 14.6031 14.7642 14.7642 14.9938 14.9938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 11.1537 ev ! total energy = -762.95400407 Ry Harris-Foulkes estimate = -762.95400407 Ry estimated scf accuracy < 6.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -302.16356278 Ry hartree contribution = 193.43772218 Ry xc contribution = -140.08181118 Ry ewald contribution = -514.14613625 Ry smearing contrib. (-TS) = -0.00021604 Ry convergence has been achieved in 14 iterations Writing output data file Ca2PdWO6.save init_run : 3.36s CPU 3.74s WALL ( 1 calls) electrons : 129.72s CPU 136.10s WALL ( 1 calls) Called by init_run: wfcinit : 2.38s CPU 2.56s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 110.60s CPU 112.68s WALL ( 14 calls) sum_band : 16.14s CPU 17.98s WALL ( 14 calls) v_of_rho : 0.22s CPU 0.21s WALL ( 15 calls) v_h : 0.02s CPU 0.02s WALL ( 15 calls) v_xc : 0.20s CPU 0.19s WALL ( 15 calls) newd : 2.69s CPU 4.77s WALL ( 15 calls) mix_rho : 0.12s CPU 0.13s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.28s WALL ( 551 calls) cegterg : 107.79s CPU 108.82s WALL ( 266 calls) Called by sum_band: sum_band:bec : 1.44s CPU 1.45s WALL ( 266 calls) addusdens : 2.00s CPU 3.73s WALL ( 14 calls) Called by *egterg: h_psi : 62.68s CPU 63.36s WALL ( 1454 calls) s_psi : 3.89s CPU 3.84s WALL ( 1454 calls) g_psi : 0.16s CPU 0.13s WALL ( 1169 calls) cdiaghg : 31.04s CPU 31.43s WALL ( 1435 calls) cegterg:over : 4.15s CPU 4.23s WALL ( 1169 calls) cegterg:upda : 3.89s CPU 3.90s WALL ( 1169 calls) cegterg:last : 1.17s CPU 1.15s WALL ( 268 calls) cdiaghg:chol : 1.98s CPU 1.93s WALL ( 1435 calls) cdiaghg:inve : 1.39s CPU 1.46s WALL ( 1435 calls) cdiaghg:para : 2.69s CPU 2.61s WALL ( 2870 calls) Called by h_psi: h_psi:vloc : 54.06s CPU 54.72s WALL ( 1454 calls) h_psi:vnl : 8.41s CPU 8.45s WALL ( 1454 calls) add_vuspsi : 4.24s CPU 4.34s WALL ( 1454 calls) General routines calbec : 5.58s CPU 5.52s WALL ( 1720 calls) fft : 0.46s CPU 0.52s WALL ( 449 calls) ffts : 0.05s CPU 0.03s WALL ( 116 calls) fftw : 58.29s CPU 59.07s WALL ( 378472 calls) interpolate : 0.14s CPU 0.15s WALL ( 116 calls) Parallel routines fft_scatter : 19.86s CPU 20.33s WALL ( 379037 calls) PWSCF : 2m18.46s CPU 2m31.18s WALL This run was terminated on: 16:35:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=