Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 0: 0 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 98 45 12 3800 1181 178 Max 99 46 14 3803 1208 183 Sum 3535 1639 463 136841 43017 6447 bravais-lattice index = 14 lattice parameter (alat) = 10.8848 a.u. unit-cell volume = 899.6842 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 433.0000 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)= 10.884822 celldm(2)= 1.000000 celldm(3)= 0.805556 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.805556 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.241379 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 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 0.2482759), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4965517), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2482759), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4965517), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2482759), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4965517), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2482759), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4965517), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2482759), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4965517), wk = 0.0960000 k( 16) = ( 0.0000000 0.2309401 -0.2482759), wk = 0.0480000 k( 17) = ( 0.0000000 0.2309401 -0.4965517), wk = 0.0480000 k( 18) = ( 0.0000000 0.4618802 -0.2482759), wk = 0.0480000 k( 19) = ( 0.0000000 0.4618802 -0.4965517), 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 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 k( 16) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 17) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 18) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 19) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 136841 G-vectors FFT dimensions: ( 75, 75, 60) Smooth grid: 43017 G-vectors FFT dimensions: ( 50, 50, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 308, 84) NL pseudopotentials 0.44 Mb ( 154, 186) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 3802) G-vector shells 0.01 Mb ( 1689) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.58 Mb ( 308, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.48 Mb ( 186, 2, 84) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 69.96216, renormalised to 70.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 49.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 10.1 secs total energy = -474.28635736 Ry Harris-Foulkes estimate = -475.90409769 Ry estimated scf accuracy < 2.02439435 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 3.0 total cpu time spent up to now is 15.6 secs total energy = -474.40654018 Ry Harris-Foulkes estimate = -476.54265367 Ry estimated scf accuracy < 4.97896028 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 3.0 total cpu time spent up to now is 20.5 secs total energy = -475.37741004 Ry Harris-Foulkes estimate = -475.39258775 Ry estimated scf accuracy < 0.03683309 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-05, avg # of iterations = 7.4 total cpu time spent up to now is 28.1 secs total energy = -475.38768431 Ry Harris-Foulkes estimate = -475.38963261 Ry estimated scf accuracy < 0.00469564 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-06, avg # of iterations = 5.7 total cpu time spent up to now is 34.5 secs total energy = -475.38855815 Ry Harris-Foulkes estimate = -475.38857252 Ry estimated scf accuracy < 0.00010908 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 2.8 total cpu time spent up to now is 39.1 secs total energy = -475.38858050 Ry Harris-Foulkes estimate = -475.38857947 Ry estimated scf accuracy < 0.00000276 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-09, avg # of iterations = 3.1 total cpu time spent up to now is 44.5 secs total energy = -475.38858159 Ry Harris-Foulkes estimate = -475.38858154 Ry estimated scf accuracy < 0.00000019 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-10, avg # of iterations = 2.1 total cpu time spent up to now is 49.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5335 PWs) bands (ev): -23.7124 -23.7124 -23.6711 -23.6711 -18.6612 -18.6612 -18.1017 -18.1017 -18.1001 -18.1001 -17.9608 -17.9608 -17.8387 -17.8387 -17.8265 -17.8265 -7.4756 -7.4756 -7.3205 -7.3205 -7.2351 -7.2351 -7.2001 -7.2001 -7.0637 -7.0637 -7.0434 -7.0434 -2.6450 -2.6450 -2.5488 -2.5488 -2.1143 -2.1143 -1.7548 -1.7548 -1.4155 -1.4155 -1.1337 -1.1337 -0.4632 -0.4632 -0.0247 -0.0247 0.1388 0.1388 0.7356 0.7356 0.7495 0.7495 1.2718 1.2718 1.4653 1.4653 1.5069 1.5069 1.6891 1.6891 1.7957 1.7957 1.8214 1.8214 1.8994 1.8994 3.6037 3.6037 3.8035 3.8035 4.3998 4.3998 7.7730 7.7730 7.7894 7.7894 9.3236 9.3236 12.6990 12.6991 13.2920 13.2922 13.2938 13.4548 13.4548 13.4946 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 0.0000 0.0000 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 0.2483 ( 5384 PWs) bands (ev): -23.7071 -23.7071 -23.6736 -23.6736 -18.6135 -18.6135 -18.1413 -18.1413 -18.1373 -18.1373 -17.9682 -17.9682 -17.8376 -17.8376 -17.7984 -17.7984 -7.4641 -7.4641 -7.3414 -7.3414 -7.2226 -7.2226 -7.1860 -7.1860 -7.0857 -7.0857 -7.0665 -7.0665 -2.6416 -2.6416 -2.5722 -2.5722 -2.0559 -2.0559 -1.6234 -1.6234 -1.4819 -1.4819 -1.2364 -1.2364 -0.4740 -0.4740 -0.0453 -0.0453 0.0977 0.0977 0.9125 0.9125 0.9186 0.9186 1.2531 1.2531 1.3258 1.3258 1.4642 1.4642 1.4914 1.4914 1.8338 1.8338 1.8881 1.8881 1.9064 1.9064 3.7270 3.7270 3.7354 3.7354 4.4026 4.4026 7.7466 7.7466 7.7789 7.7789 9.7928 9.7928 12.7086 12.7086 12.8050 12.8050 12.8207 12.8207 13.1768 13.1771 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 0.0000 0.0000 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 0.4966 ( 5384 PWs) bands (ev): -23.6946 -23.6946 -23.6814 -23.6814 -18.5112 -18.5112 -18.1856 -18.1856 -18.1833 -18.1833 -18.0673 -18.0673 -17.8128 -17.8128 -17.7471 -17.7471 -7.4328 -7.4328 -7.3876 -7.3876 -7.1874 -7.1874 -7.1544 -7.1544 -7.1362 -7.1362 -7.1132 -7.1132 -2.6420 -2.6420 -2.6129 -2.6129 -1.9625 -1.9625 -1.5525 -1.5525 -1.4395 -1.4395 -1.1861 -1.1861 -0.5287 -0.5287 -0.1491 -0.1491 -0.0328 -0.0328 0.5564 0.5564 1.2386 1.2386 1.2851 1.2851 1.4606 1.4606 1.5413 1.5413 1.5449 1.5449 1.6906 1.6906 1.9077 1.9077 1.9255 1.9255 3.6139 3.6139 3.8328 3.8328 4.4260 4.4260 7.6927 7.6927 7.7524 7.7524 10.8788 10.8788 12.4077 12.4077 12.5163 12.5164 12.5356 12.5359 12.8893 12.8899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 5361 PWs) bands (ev): -23.7079 -23.7079 -23.6738 -23.6738 -18.6584 -18.6584 -18.1149 -18.1149 -18.0995 -18.0995 -17.9625 -17.9625 -17.8471 -17.8471 -17.8172 -17.8172 -7.4484 -7.4484 -7.3240 -7.3240 -7.2004 -7.2004 -7.1771 -7.1771 -7.0603 -7.0603 -7.0505 -7.0505 -2.6789 -2.6789 -2.5690 -2.5690 -2.0310 -2.0310 -1.7732 -1.7732 -1.4393 -1.4393 -1.1500 -1.1500 -0.3834 -0.3834 -0.0006 -0.0006 0.1300 0.1300 0.7114 0.7114 0.7720 0.7720 1.1823 1.1823 1.2924 1.2924 1.4575 1.4575 1.6855 1.6855 1.7486 1.7486 1.7956 1.7956 1.8601 1.8601 3.6365 3.6365 3.8277 3.8277 4.4301 4.4301 7.6907 7.6907 7.7927 7.7927 9.7530 9.7530 12.7766 12.7766 13.1687 13.1688 13.3186 13.3186 13.4336 13.4337 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 0.0000 0.0000 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 0.2483 ( 5363 PWs) bands (ev): -23.7033 -23.7033 -23.6756 -23.6756 -18.6087 -18.6087 -18.1560 -18.1560 -18.1369 -18.1369 -17.9609 -17.9609 -17.8380 -17.8380 -17.8061 -17.8061 -7.4418 -7.4418 -7.3416 -7.3416 -7.1992 -7.1992 -7.1597 -7.1597 -7.0884 -7.0884 -7.0574 -7.0574 -2.6720 -2.6720 -2.5904 -2.5904 -1.9867 -1.9867 -1.6283 -1.6283 -1.5044 -1.5044 -1.2517 -1.2517 -0.4023 -0.4023 -0.0223 -0.0223 0.0925 0.0925 0.8921 0.8921 0.9125 0.9125 1.2332 1.2332 1.2590 1.2590 1.3209 1.3209 1.4528 1.4528 1.7807 1.7807 1.8164 1.8164 1.9044 1.9044 3.7356 3.7356 3.7856 3.7856 4.4336 4.4336 7.6552 7.6552 7.7803 7.7803 10.1819 10.1819 12.6849 12.6849 12.9736 12.9736 13.0962 13.0962 13.2531 13.2531 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 0.0000 0.0000 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 0.4966 ( 5372 PWs) bands (ev): -23.6927 -23.6927 -23.6817 -23.6817 -18.5022 -18.5022 -18.2024 -18.2024 -18.1838 -18.1838 -18.0540 -18.0540 -17.8205 -17.8205 -17.7551 -17.7551 -7.4202 -7.4202 -7.3801 -7.3801 -7.1800 -7.1800 -7.1344 -7.1344 -7.1279 -7.1279 -7.0911 -7.0911 -2.6724 -2.6724 -2.6252 -2.6252 -1.9063 -1.9063 -1.5775 -1.5775 -1.4485 -1.4485 -1.1730 -1.1730 -0.4777 -0.4777 -0.1336 -0.1336 -0.0365 -0.0365 0.5909 0.5909 1.1531 1.1531 1.2469 1.2469 1.3649 1.3649 1.4683 1.4683 1.5327 1.5327 1.6443 1.6443 1.8312 1.8312 1.9248 1.9248 3.6176 3.6176 3.8760 3.8760 4.4613 4.4613 7.6119 7.6119 7.7389 7.7389 11.1684 11.1684 12.5655 12.5655 12.7147 12.7147 12.7950 12.7950 13.0046 13.0046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 5374 PWs) bands (ev): -23.6981 -23.6981 -23.6805 -23.6805 -18.6537 -18.6537 -18.1331 -18.1331 -18.0972 -18.0972 -17.9709 -17.9709 -17.8601 -17.8601 -17.8013 -17.8013 -7.3992 -7.3992 -7.3370 -7.3370 -7.1570 -7.1570 -7.1086 -7.1086 -7.0696 -7.0696 -7.0609 -7.0609 -2.7535 -2.7535 -2.5803 -2.5803 -1.8859 -1.8859 -1.7917 -1.7917 -1.4795 -1.4795 -1.1663 -1.1663 -0.3218 -0.3218 0.0455 0.0455 0.1509 0.1509 0.6712 0.6712 0.8229 0.8229 1.0043 1.0043 1.0435 1.0435 1.4219 1.4219 1.6075 1.6075 1.7124 1.7124 1.7148 1.7148 1.8379 1.8379 3.6664 3.6664 3.8685 3.8685 4.4779 4.4779 7.5490 7.5490 7.8102 7.8102 10.8317 10.8317 12.0922 12.0922 12.9911 12.9911 13.3039 13.3040 13.7431 13.7434 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 0.0000 0.0000 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 0.2483 ( 5372 PWs) bands (ev): -23.6952 -23.6952 -23.6808 -23.6808 -18.6007 -18.6007 -18.1749 -18.1749 -18.1369 -18.1369 -17.9575 -17.9575 -17.8410 -17.8410 -17.8127 -17.8127 -7.4016 -7.4016 -7.3477 -7.3477 -7.1656 -7.1656 -7.1016 -7.1016 -7.0911 -7.0911 -7.0529 -7.0529 -2.7369 -2.7369 -2.5989 -2.5989 -1.8644 -1.8644 -1.6353 -1.6353 -1.5443 -1.5443 -1.2653 -1.2653 -0.3447 -0.3447 0.0195 0.0195 0.1367 0.1367 0.7854 0.7854 0.9457 0.9457 1.0650 1.0650 1.0909 1.0909 1.3093 1.3093 1.4292 1.4292 1.6748 1.6748 1.6986 1.6986 1.8957 1.8957 3.7329 3.7329 3.8626 3.8626 4.4819 4.4819 7.5148 7.5148 7.7869 7.7869 11.1278 11.1278 12.2365 12.2365 13.0908 13.0908 13.3032 13.3032 13.6126 13.6127 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 0.0000 0.0000 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 0.4966 ( 5383 PWs) bands (ev): -23.6888 -23.6888 -23.6829 -23.6829 -18.4871 -18.4871 -18.2228 -18.2228 -18.1846 -18.1846 -18.0399 -18.0399 -17.8365 -17.8365 -17.7645 -17.7645 -7.3997 -7.3997 -7.3698 -7.3698 -7.1675 -7.1675 -7.1282 -7.1282 -7.0806 -7.0806 -7.0608 -7.0608 -2.7362 -2.7362 -2.6282 -2.6282 -1.8203 -1.8203 -1.6121 -1.6121 -1.4465 -1.4465 -1.1435 -1.1435 -0.4696 -0.4696 -0.1062 -0.1062 0.0308 0.0308 0.6450 0.6450 0.9216 0.9216 1.1649 1.1649 1.2786 1.2786 1.3951 1.3951 1.5154 1.5154 1.5727 1.5727 1.7142 1.7142 1.9084 1.9084 3.6105 3.6105 3.9381 3.9381 4.5163 4.5163 7.4709 7.4709 7.7398 7.7398 11.8054 11.8054 12.5559 12.5559 13.0934 13.0934 13.2198 13.2198 13.3511 13.3511 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 0.0000 0.0000 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 ( 5356 PWs) bands (ev): -23.7005 -23.7005 -23.6787 -23.6787 -18.6545 -18.6545 -18.1268 -18.1268 -18.1026 -18.1026 -17.9669 -17.9669 -17.8572 -17.8572 -17.8051 -17.8051 -7.4097 -7.4097 -7.3327 -7.3327 -7.1623 -7.1623 -7.1316 -7.1316 -7.0645 -7.0645 -7.0562 -7.0562 -2.7223 -2.7223 -2.5957 -2.5957 -1.9126 -1.9126 -1.7922 -1.7922 -1.4728 -1.4728 -1.1713 -1.1713 -0.3119 -0.3119 0.0453 0.0453 0.1304 0.1304 0.6857 0.6857 0.8022 0.8022 1.0349 1.0349 1.1521 1.1521 1.3525 1.3525 1.6416 1.6416 1.7091 1.7091 1.7712 1.7712 1.8047 1.8047 3.6750 3.6750 3.8564 3.8564 4.4671 4.4671 7.6126 7.6126 7.7673 7.7673 10.5105 10.5105 12.6544 12.6544 12.7746 12.7746 13.4432 13.4433 13.6189 13.6189 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 0.0000 0.0000 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 0.2483 ( 5372 PWs) bands (ev): -23.6971 -23.6971 -23.6794 -23.6794 -18.6021 -18.6021 -18.1668 -18.1668 -18.1428 -18.1428 -17.9570 -17.9570 -17.8391 -17.8391 -17.8126 -17.8126 -7.4088 -7.4088 -7.3458 -7.3458 -7.1677 -7.1677 -7.1208 -7.1208 -7.0885 -7.0885 -7.0538 -7.0538 -2.7114 -2.7114 -2.6121 -2.6121 -1.8795 -1.8795 -1.6341 -1.6341 -1.5398 -1.5398 -1.2749 -1.2749 -0.3372 -0.3372 0.0088 0.0088 0.1170 0.1170 0.8216 0.8216 0.9345 0.9345 1.0799 1.0799 1.1964 1.1964 1.2987 1.2987 1.3611 1.3611 1.6847 1.6847 1.7816 1.7816 1.8616 1.8616 3.7565 3.7565 3.8338 3.8338 4.4714 4.4714 7.5757 7.5757 7.7447 7.7447 10.8721 10.8721 12.7089 12.7089 12.7860 12.7860 13.2805 13.2805 13.4537 13.4537 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 0.0000 0.0000 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 0.4966 ( 5386 PWs) bands (ev): -23.6896 -23.6896 -23.6826 -23.6826 -18.4898 -18.4898 -18.2151 -18.2151 -18.1900 -18.1900 -18.0418 -18.0418 -17.8310 -17.8310 -17.7644 -17.7644 -7.4008 -7.4008 -7.3734 -7.3734 -7.1644 -7.1644 -7.1272 -7.1272 -7.0970 -7.0970 -7.0687 -7.0687 -2.7094 -2.7094 -2.6433 -2.6433 -1.8210 -1.8210 -1.6110 -1.6110 -1.4630 -1.4630 -1.1504 -1.1504 -0.4415 -0.4415 -0.1275 -0.1275 0.0046 0.0046 0.6335 0.6335 0.9989 0.9989 1.1877 1.1877 1.2852 1.2852 1.4146 1.4146 1.4843 1.4843 1.5686 1.5686 1.7823 1.7823 1.8839 1.8839 3.6219 3.6219 3.9245 3.9245 4.5045 4.5045 7.5302 7.5302 7.7054 7.7054 11.6615 11.6615 12.7053 12.7053 12.7790 12.7790 13.2178 13.2178 13.2875 13.2876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 5366 PWs) bands (ev): -23.6929 -23.6929 -23.6848 -23.6848 -18.6520 -18.6520 -18.1305 -18.1305 -18.1087 -18.1087 -17.9696 -17.9696 -17.8626 -17.8626 -17.7980 -17.7980 -7.3763 -7.3763 -7.3480 -7.3480 -7.1356 -7.1356 -7.0934 -7.0934 -7.0858 -7.0858 -7.0528 -7.0528 -2.7441 -2.7441 -2.6160 -2.6160 -1.8551 -1.8551 -1.7800 -1.7800 -1.4932 -1.4932 -1.1905 -1.1905 -0.2879 -0.2879 0.0746 0.0746 0.1527 0.1527 0.6919 0.6919 0.7922 0.7922 1.0041 1.0041 1.0251 1.0251 1.2735 1.2735 1.6277 1.6277 1.6933 1.6933 1.7172 1.7172 1.7880 1.7880 3.6974 3.6974 3.8741 3.8741 4.4877 4.4877 7.5782 7.5782 7.7384 7.7384 11.6628 11.6628 11.7195 11.7195 12.6413 12.6413 13.4275 13.4276 13.8117 13.8118 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 0.0000 0.0000 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 0.2483 ( 5367 PWs) bands (ev): -23.6908 -23.6908 -23.6843 -23.6843 -18.5977 -18.5977 -18.1711 -18.1711 -18.1493 -18.1493 -17.9554 -17.9554 -17.8373 -17.8373 -17.8179 -17.8179 -7.3810 -7.3810 -7.3561 -7.3561 -7.1453 -7.1453 -7.1018 -7.1018 -7.0807 -7.0807 -7.0564 -7.0564 -2.7281 -2.7281 -2.6308 -2.6308 -1.8090 -1.8090 -1.6357 -1.6357 -1.5611 -1.5611 -1.2962 -1.2962 -0.3101 -0.3101 0.0441 0.0441 0.1334 0.1334 0.7945 0.7945 0.9166 0.9166 1.0558 1.0558 1.0805 1.0805 1.2806 1.2806 1.3299 1.3299 1.6605 1.6605 1.7229 1.7229 1.8371 1.8371 3.7701 3.7701 3.8610 3.8610 4.4923 4.4923 7.5446 7.5446 7.7120 7.7120 11.8795 11.8795 11.9359 11.9359 12.7609 12.7609 13.4058 13.4058 13.6788 13.6797 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 0.0000 0.0000 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 0.4966 ( 5372 PWs) bands (ev): -23.6868 -23.6868 -23.6841 -23.6841 -18.4815 -18.4815 -18.2195 -18.2195 -18.1974 -18.1974 -18.0353 -18.0353 -17.8359 -17.8359 -17.7712 -17.7712 -7.3890 -7.3890 -7.3698 -7.3698 -7.1560 -7.1560 -7.1155 -7.1155 -7.0790 -7.0790 -7.0584 -7.0584 -2.7263 -2.7263 -2.6608 -2.6608 -1.7692 -1.7692 -1.6172 -1.6172 -1.4807 -1.4807 -1.1368 -1.1368 -0.4323 -0.4323 -0.0970 -0.0970 0.0185 0.0185 0.6604 0.6604 0.9306 0.9306 1.1034 1.1034 1.2429 1.2429 1.3902 1.3902 1.4847 1.4847 1.4954 1.4954 1.7538 1.7538 1.8562 1.8562 3.6250 3.6250 3.9516 3.9516 4.5290 4.5290 7.4967 7.4967 7.6717 7.6717 12.2193 12.2193 12.4984 12.4984 12.8974 12.8974 13.4046 13.4046 13.5099 13.5100 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 0.0000 0.0000 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 0.2309-0.2483 ( 5363 PWs) bands (ev): -23.7032 -23.7032 -23.6756 -23.6756 -18.6087 -18.6087 -18.1521 -18.1521 -18.1401 -18.1401 -17.9625 -17.9625 -17.8390 -17.8390 -17.8042 -17.8042 -7.4409 -7.4409 -7.3419 -7.3419 -7.1961 -7.1961 -7.1629 -7.1629 -7.0880 -7.0880 -7.0586 -7.0586 -2.6746 -2.6746 -2.5885 -2.5885 -1.9808 -1.9808 -1.6291 -1.6291 -1.5041 -1.5041 -1.2553 -1.2553 -0.4066 -0.4066 -0.0247 -0.0247 0.1004 0.1004 0.8586 0.8586 0.9482 0.9482 1.2384 1.2384 1.2426 1.2426 1.3282 1.3282 1.4481 1.4481 1.7760 1.7760 1.8446 1.8446 1.8853 1.8853 3.7360 3.7360 3.7856 3.7856 4.4338 4.4338 7.6637 7.6637 7.7642 7.7642 10.1978 10.1978 12.7994 12.7994 12.8933 12.8933 12.9461 12.9461 13.2388 13.2389 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 0.0000 0.0000 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 0.2309-0.4966 ( 5372 PWs) bands (ev): -23.6927 -23.6927 -23.6817 -23.6817 -18.5023 -18.5023 -18.2000 -18.2000 -18.1854 -18.1854 -18.0551 -18.0551 -17.8207 -17.8207 -17.7545 -17.7545 -7.4178 -7.4178 -7.3818 -7.3818 -7.1736 -7.1736 -7.1426 -7.1426 -7.1273 -7.1273 -7.0910 -7.0910 -2.6725 -2.6725 -2.6244 -2.6244 -1.9010 -1.9010 -1.5778 -1.5778 -1.4543 -1.4543 -1.1715 -1.1715 -0.4811 -0.4811 -0.1380 -0.1380 -0.0296 -0.0296 0.5895 0.5895 1.1464 1.1464 1.2530 1.2530 1.3916 1.3916 1.4435 1.4435 1.5163 1.5163 1.6533 1.6533 1.8653 1.8653 1.8977 1.8977 3.6177 3.6177 3.8763 3.8763 4.4610 4.4610 7.6176 7.6176 7.7329 7.7329 11.1784 11.1784 12.5176 12.5176 12.6200 12.6200 12.8801 12.8802 13.0176 13.0186 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 0.0000 0.0000 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 0.4619-0.2483 ( 5372 PWs) bands (ev): -23.6951 -23.6951 -23.6809 -23.6809 -18.6007 -18.6007 -18.1718 -18.1718 -18.1390 -18.1390 -17.9602 -17.9602 -17.8422 -17.8422 -17.8097 -17.8097 -7.3997 -7.3997 -7.3487 -7.3487 -7.1609 -7.1609 -7.1106 -7.1106 -7.0844 -7.0844 -7.0567 -7.0567 -2.7395 -2.7395 -2.5971 -2.5971 -1.8482 -1.8482 -1.6406 -1.6406 -1.5478 -1.5478 -1.2706 -1.2706 -0.3530 -0.3530 0.0208 0.0208 0.1482 0.1482 0.7646 0.7646 0.9743 0.9743 1.0514 1.0514 1.0899 1.0899 1.3120 1.3120 1.4179 1.4179 1.6738 1.6738 1.7198 1.7198 1.8858 1.8858 3.7334 3.7334 3.8626 3.8626 4.4821 4.4821 7.5155 7.5155 7.7765 7.7765 11.1844 11.1844 12.2030 12.2030 13.1034 13.1034 13.1226 13.1226 13.6215 13.6217 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 0.0000 0.0000 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 0.4619-0.4966 ( 5383 PWs) bands (ev): -23.6886 -23.6886 -23.6830 -23.6830 -18.4872 -18.4872 -18.2206 -18.2206 -18.1856 -18.1856 -18.0419 -18.0419 -17.8365 -17.8365 -17.7637 -17.7637 -7.3945 -7.3945 -7.3739 -7.3739 -7.1583 -7.1583 -7.1371 -7.1371 -7.0778 -7.0778 -7.0655 -7.0655 -2.7354 -2.7354 -2.6276 -2.6276 -1.8041 -1.8041 -1.6236 -1.6236 -1.4524 -1.4524 -1.1408 -1.1408 -0.4775 -0.4775 -0.1052 -0.1052 0.0365 0.0365 0.6398 0.6398 0.9240 0.9240 1.1622 1.1622 1.3086 1.3086 1.3678 1.3678 1.4833 1.4833 1.5922 1.5922 1.7441 1.7441 1.8927 1.8927 3.6108 3.6108 3.9385 3.9385 4.5159 4.5159 7.4747 7.4747 7.7355 7.7355 11.8607 11.8607 12.4372 12.4372 12.9584 12.9584 13.3652 13.3654 13.3853 13.3855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7931 ev ! total energy = -475.38858164 Ry Harris-Foulkes estimate = -475.38858164 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -204.62974120 Ry hartree contribution = 144.08974995 Ry xc contribution = -104.01414320 Ry ewald contribution = -310.83444719 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file K2PtF6.save init_run : 1.86s CPU 2.01s WALL ( 1 calls) electrons : 42.89s CPU 44.75s WALL ( 1 calls) Called by init_run: wfcinit : 1.39s CPU 1.44s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 36.22s CPU 36.89s WALL ( 8 calls) sum_band : 5.54s CPU 6.11s WALL ( 8 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.07s CPU 0.06s WALL ( 9 calls) newd : 1.06s CPU 1.64s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 323 calls) cegterg : 35.23s CPU 35.60s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.67s CPU 0.63s WALL ( 152 calls) addusdens : 0.70s CPU 1.19s WALL ( 8 calls) Called by *egterg: h_psi : 21.86s CPU 22.12s WALL ( 807 calls) s_psi : 1.27s CPU 1.24s WALL ( 807 calls) g_psi : 0.02s CPU 0.04s WALL ( 636 calls) cdiaghg : 9.86s CPU 9.87s WALL ( 788 calls) cegterg:over : 1.22s CPU 1.24s WALL ( 636 calls) cegterg:upda : 1.03s CPU 1.05s WALL ( 636 calls) cegterg:last : 0.33s CPU 0.32s WALL ( 152 calls) cdiaghg:chol : 0.58s CPU 0.58s WALL ( 788 calls) cdiaghg:inve : 0.36s CPU 0.41s WALL ( 788 calls) cdiaghg:para : 0.68s CPU 0.73s WALL ( 1576 calls) Called by h_psi: h_psi:vloc : 18.95s CPU 19.26s WALL ( 807 calls) h_psi:vnl : 2.84s CPU 2.78s WALL ( 807 calls) add_vuspsi : 1.41s CPU 1.41s WALL ( 807 calls) General routines calbec : 1.86s CPU 1.83s WALL ( 959 calls) fft : 0.24s CPU 0.24s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 20.67s CPU 21.00s WALL ( 169764 calls) interpolate : 0.05s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 6.31s CPU 6.45s WALL ( 170095 calls) PWSCF : 48.35s CPU 52.38s WALL This run was terminated on: 18: 0:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=