Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:59:56 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 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 123 53 15 5433 1529 231 Max 124 54 16 5438 1553 234 Sum 4447 1921 547 195625 55657 8363 bravais-lattice index = 14 lattice parameter (alat) = 10.8795 a.u. unit-cell volume = 910.5710 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 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)= 10.879517 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 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. # 3 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 Cl 7.00 35.45300 Cl( 1.00) K 9.00 39.09830 K( 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: 195625 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 55657 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 398, 94) NL pseudopotentials 0.93 Mb ( 199, 306) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.04 Mb ( 5434) G-vector shells 0.01 Mb ( 997) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.28 Mb ( 398, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.88 Mb ( 306, 2, 94) Arrays for rho mixing 2.40 Mb ( 19683, 8) Initial potential from superposition of free atoms starting charge 77.96191, renormalised to 78.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 61.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 4.6 total cpu time spent up to now is 24.2 secs total energy = -584.17551608 Ry Harris-Foulkes estimate = -584.28787798 Ry estimated scf accuracy < 0.20299633 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-04, avg # of iterations = 4.7 total cpu time spent up to now is 32.9 secs total energy = -584.20576265 Ry Harris-Foulkes estimate = -584.23947214 Ry estimated scf accuracy < 0.05320911 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-05, avg # of iterations = 2.6 total cpu time spent up to now is 40.9 secs total energy = -584.21678573 Ry Harris-Foulkes estimate = -584.23109038 Ry estimated scf accuracy < 0.03070772 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-05, avg # of iterations = 4.1 total cpu time spent up to now is 49.1 secs total energy = -584.22388598 Ry Harris-Foulkes estimate = -584.22542863 Ry estimated scf accuracy < 0.00387192 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-06, avg # of iterations = 6.4 total cpu time spent up to now is 58.2 secs total energy = -584.22464077 Ry Harris-Foulkes estimate = -584.22465115 Ry estimated scf accuracy < 0.00005075 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-08, avg # of iterations = 3.9 total cpu time spent up to now is 66.4 secs total energy = -584.22465550 Ry Harris-Foulkes estimate = -584.22465475 Ry estimated scf accuracy < 0.00000105 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 3.0 total cpu time spent up to now is 75.1 secs total energy = -584.22465589 Ry Harris-Foulkes estimate = -584.22465583 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-11, avg # of iterations = 3.0 total cpu time spent up to now is 83.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6879 PWs) bands (ev): -76.9115 -76.9115 -45.9192 -45.9192 -41.5288 -41.5288 -41.5288 -41.5288 -17.4250 -17.4250 -17.3622 -17.3622 -7.1682 -7.1682 -5.2746 -5.2746 -5.2746 -5.2746 -4.7618 -4.7618 -4.6475 -4.6475 -4.6475 -4.6475 -1.6856 -1.6856 -1.4784 -1.4784 -1.4784 -1.4784 -1.3227 -1.3227 -1.0772 -1.0772 -1.0772 -1.0772 2.5076 2.5076 2.5076 2.5076 2.6389 2.6389 2.7233 2.7233 3.2072 3.2072 3.2072 3.2072 5.1964 5.1964 5.3213 5.3213 5.3213 5.3213 8.2869 8.2869 8.2869 8.2869 8.3518 8.3518 8.3953 8.3953 8.3953 8.3953 8.5301 8.5301 9.7127 9.7127 9.9252 9.9252 9.9252 9.9252 10.4462 10.4462 10.5268 10.5268 10.5268 10.5268 14.9378 14.9378 14.9378 14.9378 16.1057 16.1058 16.3724 16.3724 16.3725 16.3725 16.7751 16.7751 17.8759 17.8760 17.8760 17.8987 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 0.0000 0.0000 0.0000 0.0000 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 ( 6970 PWs) bands (ev): -76.9116 -76.9116 -45.9193 -45.9193 -41.5289 -41.5289 -41.5289 -41.5289 -17.4176 -17.4176 -17.3670 -17.3670 -7.1114 -7.1114 -5.3514 -5.3514 -5.3503 -5.3503 -4.9848 -4.9848 -4.6645 -4.6645 -4.5943 -4.5943 -1.5561 -1.5561 -1.3793 -1.3793 -1.3007 -1.3007 -1.2144 -1.2144 -1.0508 -1.0508 -0.9992 -0.9992 2.3916 2.3916 2.4847 2.4847 2.6000 2.6000 2.9702 2.9702 2.9738 2.9738 3.1421 3.1421 5.0034 5.0034 5.6890 5.6890 5.7624 5.7624 7.6875 7.6875 7.7186 7.7186 8.1350 8.1350 8.4395 8.4395 8.7866 8.7866 8.8720 8.8720 9.4155 9.4155 9.7524 9.7524 9.8502 9.8502 10.0962 10.0962 10.1637 10.1637 10.2790 10.2790 14.6123 14.6123 14.6195 14.6195 16.6272 16.6272 16.8296 16.8296 16.8402 16.8402 17.2091 17.2091 18.2658 18.2663 18.3059 18.3106 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 0.0000 0.0000 0.0000 0.0000 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 ( 6961 PWs) bands (ev): -76.9116 -76.9116 -45.9193 -45.9193 -41.5289 -41.5289 -41.5289 -41.5289 -17.3997 -17.3997 -17.3805 -17.3805 -6.9888 -6.9888 -5.4521 -5.4521 -5.4510 -5.4510 -5.4212 -5.4212 -4.6098 -4.6098 -4.5295 -4.5295 -1.4037 -1.4037 -1.2282 -1.2282 -1.1884 -1.1884 -0.9873 -0.9873 -0.8674 -0.8674 -0.8183 -0.8183 2.1431 2.1431 2.4346 2.4346 2.5355 2.5355 2.6806 2.6806 2.7062 2.7062 4.0528 4.0528 4.5591 4.5591 6.3921 6.3921 6.4447 6.4447 7.2530 7.2530 7.2657 7.2657 7.3435 7.3435 8.7442 8.7442 8.9014 8.9014 9.0116 9.0116 9.1270 9.1270 9.3530 9.3530 9.4070 9.4070 9.6172 9.6172 9.7406 9.7406 9.8197 9.8197 14.2000 14.2000 14.2056 14.2056 17.4703 17.4703 17.7878 17.7878 17.8063 17.8063 17.9495 17.9495 18.7368 18.7369 18.7440 18.7440 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 0.0000 0.0000 0.0000 0.0000 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 ( 6970 PWs) bands (ev): -76.9116 -76.9116 -45.9193 -45.9193 -41.5289 -41.5289 -41.5289 -41.5289 -17.4176 -17.4176 -17.3670 -17.3670 -7.1114 -7.1114 -5.3514 -5.3514 -5.3503 -5.3503 -4.9848 -4.9848 -4.6645 -4.6645 -4.5943 -4.5943 -1.5561 -1.5561 -1.3793 -1.3793 -1.3007 -1.3007 -1.2144 -1.2144 -1.0508 -1.0508 -0.9992 -0.9992 2.3916 2.3916 2.4847 2.4847 2.6000 2.6000 2.9702 2.9702 2.9738 2.9738 3.1421 3.1421 5.0034 5.0034 5.6890 5.6890 5.7624 5.7624 7.6875 7.6875 7.7186 7.7186 8.1350 8.1350 8.4395 8.4395 8.7865 8.7865 8.8720 8.8720 9.4155 9.4155 9.7524 9.7524 9.8502 9.8502 10.0962 10.0962 10.1637 10.1637 10.2790 10.2790 14.6123 14.6123 14.6195 14.6195 16.6272 16.6272 16.8296 16.8296 16.8402 16.8402 17.2091 17.2091 18.2660 18.2671 18.3004 18.3054 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 0.0000 0.0000 0.0000 0.0000 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 ( 7003 PWs) bands (ev): -76.9116 -76.9116 -45.9193 -45.9193 -41.5289 -41.5289 -41.5289 -41.5289 -17.4158 -17.4158 -17.3678 -17.3678 -7.0986 -7.0986 -5.4828 -5.4828 -5.2577 -5.2577 -4.8570 -4.8570 -4.7691 -4.7691 -4.6911 -4.6911 -1.4783 -1.4783 -1.3218 -1.3218 -1.2792 -1.2792 -1.1875 -1.1875 -1.0398 -1.0398 -0.9807 -0.9807 2.3663 2.3663 2.4131 2.4131 2.5882 2.5882 2.5989 2.5989 3.2170 3.2170 3.3828 3.3828 5.3183 5.3183 5.3938 5.3938 5.8384 5.8384 7.7278 7.7278 7.7686 7.7686 7.9564 7.9564 8.2043 8.2043 8.8602 8.8602 8.9734 8.9734 9.1646 9.1646 9.7293 9.7293 9.8017 9.8017 9.9022 9.9022 10.0123 10.0123 10.4673 10.4673 13.9476 13.9476 14.9956 14.9956 16.7950 16.7950 16.9997 16.9997 17.2111 17.2111 17.3389 17.3390 18.1813 18.1815 18.5512 18.5556 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 0.0000 0.0000 0.0000 0.0000 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 ( 6961 PWs) bands (ev): -76.9116 -76.9116 -45.9193 -45.9193 -41.5289 -41.5289 -41.5289 -41.5289 -17.4033 -17.4033 -17.3764 -17.3764 -7.0029 -7.0029 -5.6548 -5.6548 -5.3489 -5.3489 -5.1031 -5.1031 -4.7673 -4.7673 -4.6258 -4.6258 -1.3273 -1.3273 -1.2434 -1.2434 -1.0879 -1.0879 -0.9848 -0.9848 -0.9054 -0.9054 -0.8665 -0.8665 2.1538 2.1538 2.2219 2.2219 2.4617 2.4617 2.5574 2.5574 2.9780 2.9780 4.1835 4.1835 5.0745 5.0745 5.8534 5.8534 6.3785 6.3785 7.2667 7.2667 7.4473 7.4473 7.7532 7.7532 8.1301 8.1301 8.5095 8.5095 9.0243 9.0243 9.1284 9.1284 9.2153 9.2153 9.3035 9.3035 9.7196 9.7196 9.8529 9.8529 10.1647 10.1647 13.4325 13.4325 14.6658 14.6658 17.7406 17.7406 17.8239 17.8239 18.0455 18.0455 18.0757 18.0757 18.8859 18.8859 19.1927 19.1928 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 0.0000 0.0000 0.0000 0.0000 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 ( 6989 PWs) bands (ev): -76.9116 -76.9116 -45.9193 -45.9193 -41.5289 -41.5289 -41.5289 -41.5289 -17.3912 -17.3912 -17.3871 -17.3871 -6.9428 -6.9428 -5.7523 -5.7523 -5.4589 -5.4589 -5.1413 -5.1413 -4.7264 -4.7264 -4.5953 -4.5953 -1.3070 -1.3070 -1.1950 -1.1950 -1.0214 -1.0214 -0.9350 -0.9350 -0.8387 -0.8387 -0.7900 -0.7900 2.1402 2.1402 2.2719 2.2719 2.3948 2.3948 2.5436 2.5436 2.6779 2.6779 4.5589 4.5589 4.9851 4.9851 6.2072 6.2072 6.5316 6.5316 7.2237 7.2237 7.2470 7.2470 7.3389 7.3389 8.2272 8.2272 8.3393 8.3393 9.0114 9.0114 9.1443 9.1443 9.1770 9.1770 9.4253 9.4253 9.5758 9.5758 9.6699 9.6699 9.7720 9.7720 13.6555 13.6555 14.1785 14.1785 17.9683 17.9683 18.1400 18.1400 18.7108 18.7109 18.8096 18.8096 18.9684 18.9684 19.0295 19.0295 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 0.0000 0.0000 0.0000 0.0000 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 ( 6965 PWs) bands (ev): -76.9116 -76.9116 -45.9193 -45.9193 -41.5289 -41.5289 -41.5289 -41.5289 -17.4074 -17.4074 -17.3739 -17.3739 -7.0321 -7.0321 -5.5252 -5.5252 -5.4534 -5.4534 -4.9802 -4.9802 -4.8464 -4.8464 -4.5272 -4.5272 -1.4382 -1.4382 -1.2393 -1.2393 -1.1632 -1.1632 -1.0317 -1.0317 -0.9622 -0.9622 -0.9241 -0.9241 2.2812 2.2812 2.4133 2.4133 2.5463 2.5463 2.6827 2.6827 2.7125 2.7125 3.7946 3.7946 5.2752 5.2752 5.4912 5.4912 6.4094 6.4094 7.2475 7.2475 7.5272 7.5272 7.9180 7.9180 8.3411 8.3411 8.5393 8.5393 9.0779 9.0779 9.2009 9.2009 9.4952 9.4952 9.6432 9.6432 9.7039 9.7039 9.9034 9.9034 10.0054 10.0054 14.1306 14.1306 14.3113 14.3113 17.2786 17.2786 17.6057 17.6057 17.6439 17.6439 17.7180 17.7180 18.7754 18.7756 18.8265 19.0515 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 0.0000 0.0000 0.0000 0.0000 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 ( 6961 PWs) bands (ev): -76.9116 -76.9116 -45.9193 -45.9193 -41.5289 -41.5289 -41.5289 -41.5289 -17.3997 -17.3997 -17.3805 -17.3805 -6.9888 -6.9888 -5.4521 -5.4521 -5.4510 -5.4510 -5.4212 -5.4212 -4.6098 -4.6098 -4.5295 -4.5295 -1.4037 -1.4037 -1.2282 -1.2282 -1.1884 -1.1884 -0.9873 -0.9873 -0.8674 -0.8674 -0.8183 -0.8183 2.1431 2.1431 2.4346 2.4346 2.5355 2.5355 2.6806 2.6806 2.7062 2.7062 4.0528 4.0528 4.5590 4.5590 6.3921 6.3921 6.4447 6.4447 7.2530 7.2530 7.2657 7.2657 7.3435 7.3435 8.7442 8.7442 8.9014 8.9014 9.0116 9.0116 9.1270 9.1270 9.3530 9.3530 9.4070 9.4070 9.6172 9.6172 9.7406 9.7406 9.8197 9.8197 14.2000 14.2000 14.2056 14.2056 17.4703 17.4703 17.7878 17.7878 17.8063 17.8063 17.9495 17.9495 18.7369 18.7369 18.7440 18.7440 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 0.0000 0.0000 0.0000 0.0000 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 ( 6961 PWs) bands (ev): -76.9116 -76.9116 -45.9193 -45.9193 -41.5289 -41.5289 -41.5289 -41.5289 -17.4033 -17.4033 -17.3764 -17.3764 -7.0029 -7.0029 -5.6548 -5.6548 -5.3489 -5.3489 -5.1031 -5.1031 -4.7673 -4.7673 -4.6258 -4.6258 -1.3273 -1.3273 -1.2434 -1.2434 -1.0879 -1.0879 -0.9848 -0.9848 -0.9054 -0.9054 -0.8665 -0.8665 2.1538 2.1538 2.2219 2.2219 2.4617 2.4617 2.5574 2.5574 2.9780 2.9780 4.1835 4.1835 5.0745 5.0745 5.8534 5.8534 6.3785 6.3785 7.2667 7.2667 7.4473 7.4473 7.7532 7.7532 8.1301 8.1301 8.5095 8.5095 9.0243 9.0243 9.1284 9.1284 9.2153 9.2153 9.3035 9.3035 9.7196 9.7196 9.8529 9.8529 10.1647 10.1647 13.4325 13.4325 14.6658 14.6658 17.7406 17.7406 17.8239 17.8239 18.0454 18.0455 18.0757 18.0757 18.8859 18.8859 19.1926 19.1927 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 0.0000 0.0000 0.0000 0.0000 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 ( 6971 PWs) bands (ev): -76.9116 -76.9116 -45.9193 -45.9193 -41.5289 -41.5289 -41.5289 -41.5289 -17.4008 -17.4008 -17.3769 -17.3769 -6.9844 -6.9844 -5.7359 -5.7359 -5.2300 -5.2300 -5.0141 -5.0141 -4.9393 -4.9393 -4.7935 -4.7935 -1.2303 -1.2303 -1.1374 -1.1374 -1.0251 -1.0251 -0.8849 -0.8849 -0.8386 -0.8386 -0.8121 -0.8121 1.7643 1.7643 2.0526 2.0526 2.4547 2.4547 2.5636 2.5636 3.2373 3.2373 4.8399 4.8399 5.4458 5.4458 5.4912 5.4912 6.4466 6.4466 7.4568 7.4568 7.6006 7.6006 7.6660 7.6660 7.6821 7.6821 7.8738 7.8738 8.6040 8.6040 8.6519 8.6519 9.1264 9.1264 9.2563 9.2563 9.7889 9.7889 9.9299 9.9299 10.4115 10.4115 12.5663 12.5663 15.0048 15.0048 17.9959 17.9959 18.2878 18.2878 18.7324 18.7324 18.9461 18.9461 19.1352 19.1352 19.7730 19.7731 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 0.0000 0.0000 0.0000 0.0000 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 ( 6940 PWs) bands (ev): -76.9116 -76.9116 -45.9193 -45.9193 -41.5289 -41.5289 -41.5289 -41.5289 -17.3945 -17.3945 -17.3823 -17.3823 -6.9376 -6.9376 -5.8310 -5.8310 -5.3557 -5.3557 -4.9794 -4.9794 -4.8581 -4.8581 -4.7987 -4.7987 -1.2151 -1.2151 -1.0980 -1.0980 -0.9755 -0.9755 -0.8599 -0.8599 -0.8191 -0.8191 -0.7710 -0.7710 1.7976 1.7976 2.0851 2.0851 2.4014 2.4014 2.5339 2.5339 2.9780 2.9780 5.0417 5.0417 5.5783 5.5783 5.9304 5.9304 6.2478 6.2478 7.3063 7.3063 7.3244 7.3244 7.6262 7.6262 7.7454 7.7454 7.8198 7.8198 8.6115 8.6115 8.6467 8.6467 9.0294 9.0294 9.2841 9.2841 9.7397 9.7397 9.8720 9.8720 10.1239 10.1239 12.7425 12.7425 14.6481 14.6481 18.2371 18.2372 18.7208 18.7208 19.0440 19.0440 19.3754 19.3755 19.4194 19.4194 19.9015 19.9016 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 0.0000 0.0000 0.0000 0.0000 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 ( 6989 PWs) bands (ev): -76.9116 -76.9116 -45.9193 -45.9193 -41.5289 -41.5289 -41.5289 -41.5289 -17.3912 -17.3912 -17.3871 -17.3871 -6.9428 -6.9428 -5.7523 -5.7523 -5.4589 -5.4589 -5.1413 -5.1413 -4.7264 -4.7264 -4.5953 -4.5953 -1.3070 -1.3070 -1.1950 -1.1950 -1.0214 -1.0214 -0.9350 -0.9350 -0.8387 -0.8387 -0.7900 -0.7900 2.1402 2.1402 2.2719 2.2719 2.3948 2.3948 2.5436 2.5436 2.6779 2.6779 4.5589 4.5589 4.9851 4.9851 6.2072 6.2072 6.5316 6.5316 7.2237 7.2237 7.2470 7.2470 7.3389 7.3389 8.2272 8.2272 8.3393 8.3393 9.0114 9.0114 9.1443 9.1443 9.1770 9.1770 9.4253 9.4253 9.5758 9.5758 9.6699 9.6699 9.7720 9.7720 13.6555 13.6555 14.1785 14.1785 17.9683 17.9683 18.1400 18.1400 18.7108 18.7109 18.8096 18.8096 18.9684 18.9684 19.0295 19.0295 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 0.0000 0.0000 0.0000 0.0000 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 ( 6961 PWs) bands (ev): -76.9116 -76.9116 -45.9193 -45.9193 -41.5289 -41.5289 -41.5289 -41.5289 -17.4033 -17.4033 -17.3764 -17.3764 -7.0029 -7.0029 -5.6548 -5.6548 -5.3489 -5.3489 -5.1031 -5.1031 -4.7673 -4.7673 -4.6258 -4.6258 -1.3273 -1.3273 -1.2434 -1.2434 -1.0879 -1.0879 -0.9848 -0.9848 -0.9054 -0.9054 -0.8665 -0.8665 2.1538 2.1538 2.2219 2.2219 2.4617 2.4617 2.5574 2.5574 2.9780 2.9780 4.1835 4.1835 5.0745 5.0745 5.8534 5.8534 6.3785 6.3785 7.2667 7.2667 7.4473 7.4473 7.7532 7.7532 8.1301 8.1301 8.5095 8.5095 9.0243 9.0243 9.1284 9.1284 9.2153 9.2153 9.3035 9.3035 9.7196 9.7196 9.8529 9.8529 10.1647 10.1647 13.4325 13.4325 14.6658 14.6658 17.7406 17.7406 17.8239 17.8239 18.0455 18.0455 18.0757 18.0757 18.8859 18.8859 19.1927 19.1927 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 0.0000 0.0000 0.0000 0.0000 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 ( 6965 PWs) bands (ev): -76.9116 -76.9116 -45.9193 -45.9193 -41.5289 -41.5289 -41.5289 -41.5289 -17.4074 -17.4074 -17.3739 -17.3739 -7.0321 -7.0321 -5.5252 -5.5252 -5.4534 -5.4534 -4.9802 -4.9802 -4.8464 -4.8464 -4.5272 -4.5272 -1.4382 -1.4382 -1.2393 -1.2393 -1.1632 -1.1632 -1.0317 -1.0317 -0.9622 -0.9622 -0.9241 -0.9241 2.2812 2.2812 2.4133 2.4133 2.5463 2.5463 2.6827 2.6827 2.7125 2.7125 3.7946 3.7946 5.2752 5.2752 5.4912 5.4912 6.4094 6.4094 7.2475 7.2475 7.5272 7.5272 7.9180 7.9180 8.3411 8.3411 8.5393 8.5393 9.0779 9.0779 9.2009 9.2009 9.4952 9.4952 9.6432 9.6432 9.7039 9.7039 9.9034 9.9034 10.0054 10.0054 14.1306 14.1306 14.3113 14.3113 17.2786 17.2787 17.6057 17.6057 17.6439 17.6439 17.7180 17.7180 18.7754 18.7762 18.8264 19.0511 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 0.0000 0.0000 0.0000 0.0000 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 ( 6986 PWs) bands (ev): -76.9116 -76.9116 -45.9193 -45.9193 -41.5289 -41.5289 -41.5289 -41.5289 -17.3937 -17.3937 -17.3836 -17.3836 -6.9349 -6.9349 -5.8362 -5.8362 -5.3847 -5.3847 -4.9662 -4.9662 -4.8960 -4.8960 -4.6876 -4.6876 -1.2009 -1.2009 -1.1750 -1.1750 -0.9645 -0.9645 -0.9155 -0.9155 -0.8424 -0.8424 -0.7827 -0.7827 1.9702 1.9702 2.1795 2.1795 2.3553 2.3553 2.5330 2.5330 2.8042 2.8042 4.8643 4.8643 5.6113 5.6113 5.7114 5.7114 6.3777 6.3777 7.3010 7.3010 7.4722 7.4722 7.5951 7.5951 7.6461 7.6461 8.0902 8.0902 8.6323 8.6323 8.8444 8.8444 9.2168 9.2168 9.3992 9.3992 9.6434 9.6434 9.8064 9.8064 9.9176 9.9176 13.1533 13.1533 14.3628 14.3628 18.3025 18.3025 18.4765 18.4765 19.0422 19.0422 19.1590 19.1590 19.3076 19.3076 19.6230 19.6233 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 0.0000 0.0000 0.0000 0.0000 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 ( 6989 PWs) bands (ev): -76.9116 -76.9116 -45.9193 -45.9193 -41.5289 -41.5289 -41.5289 -41.5289 -17.3912 -17.3912 -17.3871 -17.3871 -6.9428 -6.9428 -5.7523 -5.7523 -5.4589 -5.4589 -5.1413 -5.1413 -4.7264 -4.7264 -4.5953 -4.5953 -1.3070 -1.3070 -1.1950 -1.1950 -1.0214 -1.0214 -0.9350 -0.9350 -0.8387 -0.8387 -0.7900 -0.7900 2.1402 2.1402 2.2719 2.2719 2.3948 2.3948 2.5436 2.5436 2.6779 2.6779 4.5589 4.5589 4.9851 4.9851 6.2072 6.2072 6.5316 6.5316 7.2237 7.2237 7.2470 7.2470 7.3389 7.3389 8.2272 8.2272 8.3393 8.3393 9.0114 9.0114 9.1443 9.1443 9.1770 9.1770 9.4253 9.4253 9.5758 9.5758 9.6699 9.6699 9.7720 9.7720 13.6555 13.6555 14.1785 14.1785 17.9683 17.9683 18.1400 18.1400 18.7108 18.7108 18.8096 18.8096 18.9684 18.9684 19.0295 19.0295 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 0.0000 0.0000 0.0000 0.0000 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 ( 6986 PWs) bands (ev): -76.9116 -76.9116 -45.9193 -45.9193 -41.5289 -41.5289 -41.5289 -41.5289 -17.3937 -17.3937 -17.3836 -17.3836 -6.9349 -6.9349 -5.8362 -5.8362 -5.3847 -5.3847 -4.9662 -4.9662 -4.8960 -4.8960 -4.6876 -4.6876 -1.2009 -1.2009 -1.1750 -1.1750 -0.9645 -0.9645 -0.9155 -0.9155 -0.8424 -0.8424 -0.7827 -0.7827 1.9702 1.9702 2.1795 2.1795 2.3553 2.3553 2.5330 2.5330 2.8042 2.8042 4.8643 4.8643 5.6113 5.6113 5.7114 5.7114 6.3777 6.3777 7.3010 7.3010 7.4722 7.4722 7.5951 7.5951 7.6461 7.6461 8.0902 8.0902 8.6323 8.6323 8.8444 8.8444 9.2168 9.2168 9.3992 9.3992 9.6434 9.6434 9.8064 9.8064 9.9176 9.9176 13.1533 13.1533 14.3628 14.3628 18.3025 18.3025 18.4765 18.4765 19.0422 19.0422 19.1590 19.1590 19.3076 19.3076 19.6228 19.6232 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 0.0000 0.0000 0.0000 0.0000 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 ( 6940 PWs) bands (ev): -76.9116 -76.9116 -45.9193 -45.9193 -41.5289 -41.5289 -41.5289 -41.5289 -17.3945 -17.3945 -17.3823 -17.3823 -6.9376 -6.9376 -5.8310 -5.8310 -5.3557 -5.3557 -4.9794 -4.9794 -4.8581 -4.8581 -4.7987 -4.7987 -1.2151 -1.2151 -1.0980 -1.0980 -0.9755 -0.9755 -0.8599 -0.8599 -0.8191 -0.8191 -0.7710 -0.7710 1.7976 1.7976 2.0851 2.0851 2.4014 2.4014 2.5339 2.5339 2.9780 2.9780 5.0417 5.0417 5.5783 5.5783 5.9304 5.9304 6.2478 6.2478 7.3063 7.3063 7.3244 7.3244 7.6262 7.6262 7.7454 7.7454 7.8198 7.8198 8.6115 8.6115 8.6467 8.6467 9.0294 9.0294 9.2841 9.2841 9.7397 9.7397 9.8720 9.8720 10.1239 10.1239 12.7425 12.7425 14.6481 14.6481 18.2371 18.2371 18.7208 18.7208 19.0440 19.0440 19.3754 19.3754 19.4194 19.4194 19.9014 19.9016 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 0.0000 0.0000 0.0000 0.0000 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 10.8475 ev ! total energy = -584.22465590 Ry Harris-Foulkes estimate = -584.22465590 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -228.79402470 Ry hartree contribution = 158.35220717 Ry xc contribution = -120.85729494 Ry ewald contribution = -392.92554344 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file K2PdCl6.save init_run : 2.78s CPU 3.13s WALL ( 1 calls) electrons : 73.57s CPU 76.97s WALL ( 1 calls) Called by init_run: wfcinit : 1.97s CPU 2.11s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 60.93s CPU 61.86s WALL ( 9 calls) sum_band : 10.64s CPU 11.76s WALL ( 9 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.11s CPU 0.12s WALL ( 9 calls) newd : 1.99s CPU 3.20s WALL ( 9 calls) mix_rho : 0.06s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.22s WALL ( 361 calls) cegterg : 57.32s CPU 57.93s WALL ( 171 calls) Called by sum_band: sum_band:bec : 1.77s CPU 1.77s WALL ( 171 calls) addusdens : 1.42s CPU 2.47s WALL ( 9 calls) Called by *egterg: h_psi : 36.52s CPU 36.92s WALL ( 932 calls) s_psi : 3.33s CPU 3.36s WALL ( 932 calls) g_psi : 0.05s CPU 0.07s WALL ( 742 calls) cdiaghg : 13.48s CPU 13.50s WALL ( 894 calls) cegterg:over : 2.05s CPU 2.11s WALL ( 742 calls) cegterg:upda : 1.70s CPU 1.73s WALL ( 742 calls) cegterg:last : 0.52s CPU 0.56s WALL ( 171 calls) cdiaghg:chol : 0.84s CPU 0.80s WALL ( 894 calls) cdiaghg:inve : 0.58s CPU 0.59s WALL ( 894 calls) cdiaghg:para : 0.96s CPU 1.05s WALL ( 1788 calls) Called by h_psi: h_psi:vloc : 29.41s CPU 29.81s WALL ( 932 calls) h_psi:vnl : 7.04s CPU 7.00s WALL ( 932 calls) add_vuspsi : 3.82s CPU 3.82s WALL ( 932 calls) General routines calbec : 4.35s CPU 4.29s WALL ( 1103 calls) fft : 0.45s CPU 0.46s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 31.80s CPU 32.13s WALL ( 208680 calls) interpolate : 0.08s CPU 0.09s WALL ( 72 calls) Parallel routines fft_scatter : 10.72s CPU 11.00s WALL ( 209025 calls) PWSCF : 1m21.00s CPU 1m26.08s WALL This run was terminated on: 17: 1:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=