Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 0:14 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 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 71 45 12 2402 1200 181 Max 73 46 13 2407 1225 187 Sum 2587 1639 463 86547 43599 6615 bravais-lattice index = 14 lattice parameter (alat) = 10.8696 a.u. unit-cell volume = 908.0904 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 10.869629 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 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Si 4.00 28.08550 Si( 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: 86547 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 43599 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 322, 76) NL pseudopotentials 0.46 Mb ( 161, 186) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2403) G-vector shells 0.00 Mb ( 564) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.49 Mb ( 322, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.43 Mb ( 186, 2, 76) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 63.96178, renormalised to 64.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 57.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 9.5 secs total energy = -421.99293724 Ry Harris-Foulkes estimate = -422.58383406 Ry estimated scf accuracy < 0.82090308 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 8.3 total cpu time spent up to now is 16.2 secs total energy = -422.21338090 Ry Harris-Foulkes estimate = -422.51805205 Ry estimated scf accuracy < 0.59963496 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.37E-04, avg # of iterations = 2.2 total cpu time spent up to now is 20.3 secs total energy = -422.33941434 Ry Harris-Foulkes estimate = -422.33961102 Ry estimated scf accuracy < 0.00392355 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-06, avg # of iterations = 7.9 total cpu time spent up to now is 27.7 secs total energy = -422.34069371 Ry Harris-Foulkes estimate = -422.34083150 Ry estimated scf accuracy < 0.00026567 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-07, avg # of iterations = 2.1 total cpu time spent up to now is 31.6 secs total energy = -422.34072971 Ry Harris-Foulkes estimate = -422.34073155 Ry estimated scf accuracy < 0.00001918 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-08, avg # of iterations = 2.0 total cpu time spent up to now is 35.2 secs total energy = -422.34073124 Ry Harris-Foulkes estimate = -422.34073173 Ry estimated scf accuracy < 0.00000301 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-09, avg # of iterations = 3.0 total cpu time spent up to now is 39.6 secs total energy = -422.34073197 Ry Harris-Foulkes estimate = -422.34073221 Ry estimated scf accuracy < 0.00000042 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 43.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5521 PWs) bands (ev): -24.9239 -24.9239 -24.8762 -24.8762 -21.1444 -21.1444 -19.8220 -19.8220 -19.8194 -19.8194 -19.8194 -19.8194 -19.2460 -19.2460 -19.2460 -19.2460 -8.7018 -8.7018 -8.5590 -8.5590 -8.4474 -8.4474 -8.4474 -8.4474 -8.2960 -8.2960 -8.2960 -8.2960 -5.1667 -5.1667 -3.0262 -3.0262 -3.0262 -3.0262 -3.0196 -3.0196 -1.8402 -1.8402 -1.8402 -1.8402 -1.8306 -1.8306 -0.9317 -0.9317 -0.9317 -0.9317 -0.1296 -0.1296 -0.1296 -0.1296 -0.0996 -0.0996 -0.0166 -0.0166 0.0495 0.0495 0.0495 0.0495 0.7531 0.7531 0.7864 0.7864 0.7864 0.7864 8.2734 8.2734 11.1014 11.1014 11.1014 11.1014 11.7615 11.7615 11.7629 11.7629 11.7629 11.7630 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 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 ( 5405 PWs) bands (ev): -24.9175 -24.9175 -24.8791 -24.8791 -21.1465 -21.1465 -19.8307 -19.8307 -19.8181 -19.8181 -19.8165 -19.8165 -19.2506 -19.2506 -19.2506 -19.2506 -8.6719 -8.6719 -8.5584 -8.5584 -8.4236 -8.4236 -8.4056 -8.4056 -8.2997 -8.2997 -8.2887 -8.2887 -5.1023 -5.1023 -3.0810 -3.0810 -2.9832 -2.9832 -2.9780 -2.9780 -1.8916 -1.8916 -1.8342 -1.8342 -1.8248 -1.8248 -0.9752 -0.9752 -0.9748 -0.9748 -0.1838 -0.1838 -0.1685 -0.1685 -0.1443 -0.1443 -0.0949 -0.0949 -0.0061 -0.0061 0.0306 0.0306 0.7135 0.7135 0.7433 0.7433 0.7561 0.7561 8.7235 8.7235 11.3278 11.3278 11.3282 11.3282 11.6090 11.6090 12.0203 12.0203 12.0207 12.0207 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 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 ( 5429 PWs) bands (ev): -24.9028 -24.9028 -24.8883 -24.8883 -21.1500 -21.1500 -19.8474 -19.8474 -19.8135 -19.8135 -19.8118 -19.8118 -19.2581 -19.2581 -19.2581 -19.2581 -8.6133 -8.6133 -8.5693 -8.5693 -8.3714 -8.3714 -8.3263 -8.3263 -8.3197 -8.3197 -8.2854 -8.2854 -4.9923 -4.9923 -3.1754 -3.1754 -2.9076 -2.9076 -2.9014 -2.9014 -1.9775 -1.9775 -1.8247 -1.8247 -1.8110 -1.8110 -1.0529 -1.0529 -1.0519 -1.0519 -0.4033 -0.4033 -0.2757 -0.2757 -0.2614 -0.2614 -0.0589 -0.0589 -0.0340 -0.0340 0.0043 0.0043 0.6483 0.6483 0.6770 0.6770 0.7089 0.7089 9.8161 9.8161 10.9831 10.9831 11.8656 11.8656 11.8665 11.8665 12.4399 12.4400 12.4405 12.4405 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 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 ( 5405 PWs) bands (ev): -24.9175 -24.9175 -24.8791 -24.8791 -21.1465 -21.1465 -19.8307 -19.8307 -19.8181 -19.8181 -19.8165 -19.8165 -19.2506 -19.2506 -19.2506 -19.2506 -8.6719 -8.6719 -8.5584 -8.5584 -8.4236 -8.4236 -8.4056 -8.4056 -8.2997 -8.2997 -8.2887 -8.2887 -5.1023 -5.1023 -3.0810 -3.0810 -2.9832 -2.9832 -2.9780 -2.9780 -1.8916 -1.8916 -1.8342 -1.8342 -1.8248 -1.8248 -0.9752 -0.9752 -0.9748 -0.9748 -0.1838 -0.1838 -0.1685 -0.1685 -0.1443 -0.1443 -0.0949 -0.0949 -0.0061 -0.0061 0.0306 0.0306 0.7135 0.7135 0.7433 0.7433 0.7561 0.7561 8.7235 8.7235 11.3278 11.3278 11.3282 11.3282 11.6090 11.6090 12.0203 12.0203 12.0207 12.0207 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 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 ( 5397 PWs) bands (ev): -24.9159 -24.9159 -24.8796 -24.8796 -21.1473 -21.1473 -19.8248 -19.8248 -19.8227 -19.8227 -19.8192 -19.8192 -19.2599 -19.2599 -19.2444 -19.2444 -8.6643 -8.6643 -8.5573 -8.5573 -8.4214 -8.4214 -8.3872 -8.3872 -8.3005 -8.3005 -8.2836 -8.2836 -5.0813 -5.0813 -3.0200 -3.0200 -3.0146 -3.0146 -2.9963 -2.9963 -1.9359 -1.9359 -1.8192 -1.8192 -1.8085 -1.8085 -1.0502 -1.0502 -0.9302 -0.9302 -0.1786 -0.1786 -0.1646 -0.1646 -0.1578 -0.1578 -0.1352 -0.1352 -0.0300 -0.0300 0.0043 0.0043 0.6871 0.6871 0.7125 0.7125 0.7735 0.7735 8.8690 8.8690 11.3370 11.3371 11.3653 11.3653 11.7441 11.7441 12.0885 12.0885 12.0898 12.0898 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 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 ( 5430 PWs) bands (ev): -24.9054 -24.9054 -24.8852 -24.8852 -21.1504 -21.1504 -19.8372 -19.8372 -19.8219 -19.8219 -19.8142 -19.8142 -19.2689 -19.2689 -19.2485 -19.2485 -8.6206 -8.6206 -8.5606 -8.5606 -8.3837 -8.3837 -8.3213 -8.3213 -8.3094 -8.3094 -8.2761 -8.2761 -4.9862 -4.9862 -3.0939 -3.0939 -2.9708 -2.9708 -2.9161 -2.9161 -2.0004 -2.0004 -1.8285 -1.8285 -1.7965 -1.7965 -1.1427 -1.1427 -0.9755 -0.9755 -0.3458 -0.3458 -0.2639 -0.2639 -0.2001 -0.2001 -0.1227 -0.1227 -0.0854 -0.0854 -0.0346 -0.0346 0.6253 0.6253 0.6518 0.6518 0.7366 0.7366 9.7346 9.7346 11.3644 11.3644 11.6923 11.6923 11.8383 11.8383 12.2169 12.2169 12.5101 12.5102 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 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 ( 5410 PWs) bands (ev): -24.8959 -24.8959 -24.8928 -24.8928 -21.1515 -21.1515 -19.8434 -19.8434 -19.8186 -19.8186 -19.8143 -19.8143 -19.2647 -19.2647 -19.2573 -19.2573 -8.5890 -8.5890 -8.5759 -8.5759 -8.3476 -8.3476 -8.3315 -8.3315 -8.2935 -8.2935 -8.2794 -8.2794 -4.9475 -4.9475 -3.1311 -3.1311 -2.9323 -2.9323 -2.8997 -2.8997 -1.9740 -1.9740 -1.8810 -1.8810 -1.8044 -1.8044 -1.1174 -1.1174 -1.0593 -1.0593 -0.3723 -0.3723 -0.2790 -0.2790 -0.2550 -0.2550 -0.1382 -0.1382 -0.1076 -0.1076 -0.0327 -0.0327 0.6162 0.6162 0.6538 0.6538 0.6859 0.6859 10.4849 10.4849 10.9010 10.9010 11.7610 11.7610 12.1861 12.1861 12.2006 12.2006 12.4605 12.4605 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 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 ( 5404 PWs) bands (ev): -24.9089 -24.9089 -24.8835 -24.8835 -21.1491 -21.1491 -19.8352 -19.8352 -19.8243 -19.8243 -19.8115 -19.8115 -19.2586 -19.2586 -19.2535 -19.2535 -8.6350 -8.6350 -8.5602 -8.5602 -8.3924 -8.3924 -8.3516 -8.3516 -8.3074 -8.3074 -8.2802 -8.2802 -5.0221 -5.0221 -3.0931 -3.0931 -3.0021 -3.0021 -2.9074 -2.9074 -1.9397 -1.9397 -1.8428 -1.8428 -1.8222 -1.8222 -1.0559 -1.0559 -1.0083 -1.0083 -0.2961 -0.2961 -0.2238 -0.2238 -0.1770 -0.1770 -0.1160 -0.1160 -0.0869 -0.0869 -0.0016 -0.0016 0.6643 0.6643 0.6923 0.6923 0.7204 0.7204 9.3840 9.3840 11.4167 11.4167 11.7249 11.7249 11.7401 11.7401 11.9741 11.9741 12.4237 12.4238 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 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 ( 5429 PWs) bands (ev): -24.9028 -24.9028 -24.8883 -24.8883 -21.1500 -21.1500 -19.8474 -19.8474 -19.8135 -19.8135 -19.8118 -19.8118 -19.2581 -19.2581 -19.2581 -19.2581 -8.6133 -8.6133 -8.5693 -8.5693 -8.3714 -8.3714 -8.3263 -8.3263 -8.3197 -8.3197 -8.2854 -8.2854 -4.9923 -4.9923 -3.1754 -3.1754 -2.9076 -2.9076 -2.9014 -2.9014 -1.9775 -1.9775 -1.8247 -1.8247 -1.8110 -1.8110 -1.0529 -1.0529 -1.0519 -1.0519 -0.4033 -0.4033 -0.2757 -0.2757 -0.2614 -0.2614 -0.0589 -0.0589 -0.0340 -0.0340 0.0043 0.0043 0.6483 0.6483 0.6770 0.6770 0.7089 0.7089 9.8161 9.8161 10.9831 10.9831 11.8656 11.8656 11.8665 11.8665 12.4399 12.4400 12.4405 12.4405 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 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 ( 5430 PWs) bands (ev): -24.9054 -24.9054 -24.8852 -24.8852 -21.1504 -21.1504 -19.8372 -19.8372 -19.8219 -19.8219 -19.8142 -19.8142 -19.2689 -19.2689 -19.2485 -19.2485 -8.6206 -8.6206 -8.5606 -8.5606 -8.3837 -8.3837 -8.3213 -8.3213 -8.3094 -8.3094 -8.2761 -8.2761 -4.9862 -4.9862 -3.0939 -3.0939 -2.9708 -2.9708 -2.9161 -2.9161 -2.0004 -2.0004 -1.8285 -1.8285 -1.7965 -1.7965 -1.1427 -1.1427 -0.9755 -0.9755 -0.3458 -0.3458 -0.2639 -0.2639 -0.2001 -0.2001 -0.1227 -0.1227 -0.0854 -0.0854 -0.0346 -0.0346 0.6253 0.6253 0.6518 0.6518 0.7366 0.7366 9.7346 9.7346 11.3644 11.3645 11.6923 11.6923 11.8383 11.8383 12.2169 12.2169 12.5101 12.5102 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 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 ( 5442 PWs) bands (ev): -24.9029 -24.9029 -24.8851 -24.8851 -21.1522 -21.1522 -19.8301 -19.8301 -19.8283 -19.8283 -19.8178 -19.8178 -19.2830 -19.2830 -19.2418 -19.2418 -8.6089 -8.6089 -8.5557 -8.5557 -8.3800 -8.3800 -8.3058 -8.3058 -8.2795 -8.2795 -8.2641 -8.2641 -4.9376 -4.9376 -3.0110 -3.0110 -3.0020 -3.0020 -2.9301 -2.9301 -2.1010 -2.1010 -1.7811 -1.7811 -1.7633 -1.7633 -1.2708 -1.2708 -0.9270 -0.9270 -0.4324 -0.4324 -0.2631 -0.2631 -0.2236 -0.2236 -0.1996 -0.1996 -0.0912 -0.0912 -0.0568 -0.0568 0.5667 0.5667 0.5909 0.5909 0.7642 0.7642 10.2439 10.2439 11.2679 11.2679 11.7424 11.7424 11.9843 11.9843 12.0423 12.0423 12.8554 12.8554 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 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 ( 5430 PWs) bands (ev): -24.8979 -24.8979 -24.8889 -24.8889 -21.1529 -21.1529 -19.8341 -19.8341 -19.8248 -19.8248 -19.8196 -19.8196 -19.2802 -19.2802 -19.2471 -19.2471 -8.5909 -8.5909 -8.5630 -8.5630 -8.3595 -8.3595 -8.3153 -8.3153 -8.2703 -8.2703 -8.2611 -8.2611 -4.9130 -4.9130 -3.0399 -3.0399 -2.9650 -2.9650 -2.9314 -2.9314 -2.0735 -2.0735 -1.8310 -1.8310 -1.7751 -1.7751 -1.2560 -1.2560 -0.9795 -0.9795 -0.3973 -0.3973 -0.2653 -0.2653 -0.2454 -0.2454 -0.1941 -0.1941 -0.1623 -0.1623 -0.0663 -0.0663 0.5642 0.5642 0.5920 0.5920 0.7306 0.7306 11.0108 11.0108 11.0292 11.0292 11.5888 11.5889 11.9586 11.9586 12.0070 12.0070 12.9094 12.9105 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 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 ( 5410 PWs) bands (ev): -24.8959 -24.8959 -24.8928 -24.8928 -21.1515 -21.1515 -19.8434 -19.8434 -19.8186 -19.8186 -19.8143 -19.8143 -19.2647 -19.2647 -19.2573 -19.2573 -8.5890 -8.5890 -8.5759 -8.5759 -8.3476 -8.3476 -8.3315 -8.3315 -8.2935 -8.2935 -8.2794 -8.2794 -4.9475 -4.9475 -3.1311 -3.1311 -2.9323 -2.9323 -2.8997 -2.8997 -1.9740 -1.9740 -1.8810 -1.8810 -1.8044 -1.8044 -1.1174 -1.1174 -1.0593 -1.0593 -0.3723 -0.3723 -0.2790 -0.2790 -0.2550 -0.2550 -0.1382 -0.1382 -0.1076 -0.1076 -0.0327 -0.0327 0.6162 0.6162 0.6538 0.6538 0.6859 0.6859 10.4849 10.4849 10.9010 10.9010 11.7610 11.7610 12.1861 12.1861 12.2006 12.2006 12.4605 12.4605 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 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 ( 5430 PWs) bands (ev): -24.9054 -24.9054 -24.8852 -24.8852 -21.1504 -21.1504 -19.8372 -19.8372 -19.8219 -19.8219 -19.8142 -19.8142 -19.2689 -19.2689 -19.2485 -19.2485 -8.6206 -8.6206 -8.5606 -8.5606 -8.3837 -8.3837 -8.3213 -8.3213 -8.3094 -8.3094 -8.2761 -8.2761 -4.9862 -4.9862 -3.0939 -3.0939 -2.9708 -2.9708 -2.9161 -2.9161 -2.0004 -2.0004 -1.8285 -1.8285 -1.7965 -1.7965 -1.1427 -1.1427 -0.9755 -0.9755 -0.3458 -0.3458 -0.2639 -0.2639 -0.2001 -0.2001 -0.1227 -0.1227 -0.0854 -0.0854 -0.0346 -0.0346 0.6253 0.6253 0.6518 0.6518 0.7366 0.7366 9.7346 9.7346 11.3644 11.3644 11.6923 11.6923 11.8383 11.8383 12.2169 12.2169 12.5101 12.5101 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 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 ( 5404 PWs) bands (ev): -24.9089 -24.9089 -24.8835 -24.8835 -21.1491 -21.1491 -19.8352 -19.8352 -19.8243 -19.8243 -19.8115 -19.8115 -19.2586 -19.2586 -19.2535 -19.2535 -8.6350 -8.6350 -8.5602 -8.5602 -8.3924 -8.3924 -8.3516 -8.3516 -8.3074 -8.3074 -8.2802 -8.2802 -5.0221 -5.0221 -3.0931 -3.0931 -3.0021 -3.0021 -2.9074 -2.9074 -1.9397 -1.9397 -1.8428 -1.8428 -1.8222 -1.8222 -1.0559 -1.0559 -1.0083 -1.0083 -0.2961 -0.2961 -0.2238 -0.2238 -0.1770 -0.1770 -0.1160 -0.1160 -0.0869 -0.0869 -0.0016 -0.0016 0.6643 0.6643 0.6923 0.6923 0.7204 0.7204 9.3840 9.3840 11.4167 11.4167 11.7249 11.7249 11.7401 11.7401 11.9741 11.9741 12.4237 12.4238 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 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 ( 5436 PWs) bands (ev): -24.8975 -24.8975 -24.8900 -24.8900 -21.1523 -21.1523 -19.8347 -19.8347 -19.8255 -19.8255 -19.8176 -19.8176 -19.2732 -19.2732 -19.2518 -19.2518 -8.5907 -8.5907 -8.5669 -8.5669 -8.3541 -8.3541 -8.3223 -8.3223 -8.2806 -8.2806 -8.2675 -8.2675 -4.9262 -4.9262 -3.0537 -3.0537 -2.9783 -2.9783 -2.9183 -2.9183 -2.0062 -2.0062 -1.8981 -1.8981 -1.7750 -1.7750 -1.1943 -1.1943 -1.0181 -1.0181 -0.3393 -0.3393 -0.2696 -0.2696 -0.2424 -0.2424 -0.1787 -0.1787 -0.1546 -0.1546 -0.0808 -0.0808 0.5739 0.5739 0.6404 0.6404 0.6991 0.6991 10.5970 10.5970 11.3411 11.3411 11.6349 11.6349 11.9574 11.9574 12.1218 12.1218 12.5185 12.5185 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 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 ( 5410 PWs) bands (ev): -24.8959 -24.8959 -24.8928 -24.8928 -21.1515 -21.1515 -19.8434 -19.8434 -19.8186 -19.8186 -19.8143 -19.8143 -19.2647 -19.2647 -19.2573 -19.2573 -8.5890 -8.5890 -8.5759 -8.5759 -8.3476 -8.3476 -8.3315 -8.3315 -8.2935 -8.2935 -8.2794 -8.2794 -4.9475 -4.9475 -3.1311 -3.1311 -2.9323 -2.9323 -2.8997 -2.8997 -1.9740 -1.9740 -1.8810 -1.8810 -1.8044 -1.8044 -1.1174 -1.1174 -1.0593 -1.0593 -0.3723 -0.3723 -0.2790 -0.2790 -0.2550 -0.2550 -0.1382 -0.1382 -0.1076 -0.1076 -0.0327 -0.0327 0.6162 0.6162 0.6538 0.6538 0.6859 0.6859 10.4849 10.4849 10.9010 10.9010 11.7610 11.7610 12.1861 12.1861 12.2006 12.2006 12.4605 12.4605 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 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 ( 5436 PWs) bands (ev): -24.8975 -24.8975 -24.8900 -24.8900 -21.1523 -21.1523 -19.8347 -19.8347 -19.8255 -19.8255 -19.8176 -19.8176 -19.2732 -19.2732 -19.2518 -19.2518 -8.5907 -8.5907 -8.5669 -8.5669 -8.3541 -8.3541 -8.3223 -8.3223 -8.2806 -8.2806 -8.2675 -8.2675 -4.9262 -4.9262 -3.0537 -3.0537 -2.9783 -2.9783 -2.9183 -2.9183 -2.0062 -2.0062 -1.8981 -1.8981 -1.7750 -1.7750 -1.1943 -1.1943 -1.0181 -1.0181 -0.3393 -0.3393 -0.2696 -0.2696 -0.2424 -0.2424 -0.1787 -0.1787 -0.1546 -0.1546 -0.0808 -0.0808 0.5739 0.5739 0.6404 0.6404 0.6991 0.6991 10.5970 10.5970 11.3411 11.3411 11.6349 11.6349 11.9574 11.9574 12.1218 12.1218 12.5185 12.5185 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 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 ( 5430 PWs) bands (ev): -24.8979 -24.8979 -24.8889 -24.8889 -21.1529 -21.1529 -19.8341 -19.8341 -19.8248 -19.8248 -19.8196 -19.8196 -19.2802 -19.2802 -19.2471 -19.2471 -8.5909 -8.5909 -8.5630 -8.5630 -8.3595 -8.3595 -8.3153 -8.3153 -8.2703 -8.2703 -8.2611 -8.2611 -4.9130 -4.9130 -3.0399 -3.0399 -2.9650 -2.9650 -2.9314 -2.9314 -2.0735 -2.0735 -1.8310 -1.8310 -1.7751 -1.7751 -1.2560 -1.2560 -0.9795 -0.9795 -0.3973 -0.3973 -0.2653 -0.2653 -0.2454 -0.2454 -0.1941 -0.1941 -0.1623 -0.1623 -0.0663 -0.0663 0.5642 0.5642 0.5920 0.5920 0.7306 0.7306 11.0108 11.0108 11.0292 11.0292 11.5889 11.5889 11.9586 11.9586 12.0070 12.0071 12.9108 12.9160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.4696 ev ! total energy = -422.34073206 Ry Harris-Foulkes estimate = -422.34073206 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -223.85975350 Ry hartree contribution = 144.83476311 Ry xc contribution = -87.10892215 Ry ewald contribution = -256.20681952 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file K2SiF6.save init_run : 1.57s CPU 1.80s WALL ( 1 calls) electrons : 38.62s CPU 39.45s WALL ( 1 calls) Called by init_run: wfcinit : 1.28s CPU 1.35s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 32.96s CPU 33.58s WALL ( 8 calls) sum_band : 4.92s CPU 4.99s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.05s WALL ( 9 calls) newd : 0.68s CPU 0.73s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.11s WALL ( 323 calls) cegterg : 31.93s CPU 32.26s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.61s CPU 0.61s WALL ( 152 calls) addusdens : 0.52s CPU 0.52s WALL ( 8 calls) Called by *egterg: h_psi : 19.94s CPU 20.23s WALL ( 801 calls) s_psi : 1.11s CPU 1.14s WALL ( 801 calls) g_psi : 0.05s CPU 0.04s WALL ( 630 calls) cdiaghg : 8.79s CPU 8.86s WALL ( 782 calls) cegterg:over : 1.06s CPU 1.10s WALL ( 630 calls) cegterg:upda : 0.98s CPU 0.94s WALL ( 630 calls) cegterg:last : 0.24s CPU 0.28s WALL ( 152 calls) cdiaghg:chol : 0.54s CPU 0.52s WALL ( 782 calls) cdiaghg:inve : 0.37s CPU 0.36s WALL ( 782 calls) cdiaghg:para : 0.66s CPU 0.65s WALL ( 1564 calls) Called by h_psi: h_psi:vloc : 17.29s CPU 17.59s WALL ( 801 calls) h_psi:vnl : 2.59s CPU 2.58s WALL ( 801 calls) add_vuspsi : 1.28s CPU 1.30s WALL ( 801 calls) General routines calbec : 1.72s CPU 1.70s WALL ( 953 calls) fft : 0.07s CPU 0.10s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 19.16s CPU 19.43s WALL ( 153436 calls) interpolate : 0.04s CPU 0.04s WALL ( 68 calls) Parallel routines fft_scatter : 5.67s CPU 5.82s WALL ( 153767 calls) PWSCF : 43.61s CPU 45.91s WALL This run was terminated on: 18: 1: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=