Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 3:51 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 80 50 14 2840 1416 216 Max 81 51 15 2843 1434 220 Sum 2893 1813 511 102323 51253 7799 bravais-lattice index = 14 lattice parameter (alat) = 11.4916 a.u. unit-cell volume = 1073.0794 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 11.491647 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 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 PseudoPot. # 3 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 atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Si 4.00 28.08550 Si( 1.00) F 7.00 18.99840 F( 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: 102323 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 51253 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 366, 86) NL pseudopotentials 0.52 Mb ( 183, 186) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2843) G-vector shells 0.00 Mb ( 647) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.92 Mb ( 366, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.49 Mb ( 186, 2, 86) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.99548, renormalised to 72.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 63.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 8.8 secs total energy = -536.06003076 Ry Harris-Foulkes estimate = -537.28404316 Ry estimated scf accuracy < 1.57539176 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 3.2 total cpu time spent up to now is 15.1 secs total energy = -536.05499267 Ry Harris-Foulkes estimate = -537.79758374 Ry estimated scf accuracy < 4.47176144 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-03, avg # of iterations = 2.1 total cpu time spent up to now is 20.4 secs total energy = -536.86235617 Ry Harris-Foulkes estimate = -536.89244777 Ry estimated scf accuracy < 0.12849441 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 4.1 total cpu time spent up to now is 26.2 secs total energy = -536.01340019 Ry Harris-Foulkes estimate = -537.23040232 Ry estimated scf accuracy < 170.76880790 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 4.0 total cpu time spent up to now is 31.9 secs total energy = -536.88801675 Ry Harris-Foulkes estimate = -536.88741126 Ry estimated scf accuracy < 0.06771061 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-05, avg # of iterations = 1.0 total cpu time spent up to now is 36.0 secs total energy = -536.88816133 Ry Harris-Foulkes estimate = -536.88837898 Ry estimated scf accuracy < 0.04138750 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-05, avg # of iterations = 1.0 total cpu time spent up to now is 40.1 secs total energy = -536.88810352 Ry Harris-Foulkes estimate = -536.88825236 Ry estimated scf accuracy < 0.01914872 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-05, avg # of iterations = 1.0 total cpu time spent up to now is 44.1 secs total energy = -536.88808095 Ry Harris-Foulkes estimate = -536.88814072 Ry estimated scf accuracy < 0.00670005 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-06, avg # of iterations = 1.0 total cpu time spent up to now is 48.2 secs total energy = -536.88808641 Ry Harris-Foulkes estimate = -536.88809690 Ry estimated scf accuracy < 0.00190667 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-06, avg # of iterations = 1.3 total cpu time spent up to now is 52.3 secs total energy = -536.88808437 Ry Harris-Foulkes estimate = -536.88808965 Ry estimated scf accuracy < 0.00084694 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 1.0 total cpu time spent up to now is 56.4 secs total energy = -536.88807974 Ry Harris-Foulkes estimate = -536.88808527 Ry estimated scf accuracy < 0.00046937 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-07, avg # of iterations = 1.0 total cpu time spent up to now is 60.5 secs total energy = -536.88808076 Ry Harris-Foulkes estimate = -536.88808116 Ry estimated scf accuracy < 0.00009705 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 1.0 total cpu time spent up to now is 64.6 secs total energy = -536.88808012 Ry Harris-Foulkes estimate = -536.88808094 Ry estimated scf accuracy < 0.00004717 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-08, avg # of iterations = 1.1 total cpu time spent up to now is 68.7 secs total energy = -536.88808038 Ry Harris-Foulkes estimate = -536.88808040 Ry estimated scf accuracy < 0.00000256 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 73.0 secs total energy = -536.88808040 Ry Harris-Foulkes estimate = -536.88808041 Ry estimated scf accuracy < 0.00000038 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-10, avg # of iterations = 1.3 total cpu time spent up to now is 77.2 secs total energy = -536.88808041 Ry Harris-Foulkes estimate = -536.88808041 Ry estimated scf accuracy < 0.00000009 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 2.1 total cpu time spent up to now is 81.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6375 PWs) bands (ev): -18.6675 -18.6675 -18.3227 -18.3227 -18.3227 -18.3227 -18.3227 -18.3227 -18.1841 -18.1841 -18.1841 -18.1841 -6.9087 -6.9087 -6.9087 -6.9087 -6.8837 -6.8837 -6.8837 -6.8837 -4.7356 -4.7356 -4.7356 -4.7356 -4.7104 -4.7104 -4.6912 -4.6912 -4.6750 -4.6750 -4.6750 -4.6750 -4.2810 -4.2810 -1.3900 -1.3900 -1.3852 -1.3852 -1.3852 -1.3852 -0.6156 -0.6156 -0.5528 -0.5528 -0.5528 -0.5528 0.0812 0.0812 0.1961 0.1961 0.1961 0.1961 0.5858 0.5858 0.6425 0.6425 0.6425 0.6425 0.6724 0.6724 0.6753 0.6753 0.6753 0.6753 1.0427 1.0427 1.0751 1.0751 1.0751 1.0751 1.1270 1.1270 3.6769 3.6769 8.3238 8.3238 8.4087 8.4087 8.4087 8.4087 8.4127 8.4127 9.7950 9.7950 9.8408 9.8408 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 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 ( 6357 PWs) bands (ev): -18.6416 -18.6416 -18.3492 -18.3492 -18.3117 -18.3117 -18.3117 -18.3117 -18.1952 -18.1952 -18.1952 -18.1952 -6.9132 -6.9132 -6.9086 -6.9086 -6.8936 -6.8936 -6.8884 -6.8884 -4.7419 -4.7419 -4.7386 -4.7386 -4.7289 -4.7289 -4.7053 -4.7053 -4.6936 -4.6936 -4.6877 -4.6877 -4.2054 -4.2054 -1.4990 -1.4990 -1.2898 -1.2898 -1.2896 -1.2896 -0.8231 -0.8231 -0.4831 -0.4831 -0.4482 -0.4482 -0.3312 -0.3312 0.1206 0.1206 0.1230 0.1230 0.5419 0.5419 0.5618 0.5618 0.6713 0.6713 0.6968 0.6968 0.7051 0.7051 0.9936 0.9936 1.0241 1.0241 1.0313 1.0313 1.2303 1.2303 1.5542 1.5542 3.7880 3.7880 7.8741 7.8741 8.2592 8.2592 8.4050 8.4050 8.8189 8.8189 9.3376 9.3376 9.9232 9.9233 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 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 ( 6402 PWs) bands (ev): -18.5849 -18.5849 -18.4070 -18.4070 -18.2869 -18.2869 -18.2868 -18.2868 -18.2203 -18.2203 -18.2203 -18.2203 -6.9188 -6.9188 -6.9114 -6.9114 -6.9062 -6.9062 -6.8985 -6.8985 -4.7695 -4.7695 -4.7465 -4.7465 -4.7427 -4.7427 -4.7285 -4.7285 -4.7154 -4.7154 -4.7034 -4.7034 -4.0828 -4.0828 -1.6541 -1.6541 -1.1004 -1.1004 -1.0957 -1.0957 -1.0899 -1.0899 -0.7016 -0.7016 -0.2859 -0.2859 -0.2827 -0.2827 0.0250 0.0250 0.0511 0.0511 0.2951 0.2951 0.3248 0.3248 0.7660 0.7660 0.7907 0.7907 0.8006 0.8006 0.8881 0.8881 0.9199 0.9199 0.9297 0.9297 1.9488 1.9488 2.1042 2.1042 3.9434 3.9434 7.5251 7.5251 8.1982 8.1982 8.3846 8.3846 8.4071 8.4071 9.3892 9.3892 9.8290 9.8290 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 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 ( 6357 PWs) bands (ev): -18.6416 -18.6416 -18.3492 -18.3492 -18.3117 -18.3117 -18.3117 -18.3117 -18.1952 -18.1952 -18.1952 -18.1952 -6.9132 -6.9132 -6.9086 -6.9086 -6.8936 -6.8936 -6.8884 -6.8884 -4.7419 -4.7419 -4.7386 -4.7386 -4.7289 -4.7289 -4.7053 -4.7053 -4.6936 -4.6936 -4.6877 -4.6877 -4.2054 -4.2054 -1.4990 -1.4990 -1.2898 -1.2898 -1.2896 -1.2896 -0.8231 -0.8231 -0.4831 -0.4831 -0.4482 -0.4482 -0.3312 -0.3312 0.1206 0.1206 0.1230 0.1230 0.5419 0.5419 0.5618 0.5618 0.6713 0.6713 0.6968 0.6968 0.7051 0.7051 0.9936 0.9936 1.0241 1.0241 1.0313 1.0313 1.2303 1.2303 1.5542 1.5542 3.7880 3.7880 7.8741 7.8741 8.2592 8.2592 8.4050 8.4050 8.8189 8.8189 9.3376 9.3376 9.9232 9.9232 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 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 ( 6390 PWs) bands (ev): -18.6335 -18.6335 -18.3266 -18.3266 -18.3236 -18.3236 -18.3236 -18.3236 -18.2153 -18.2153 -18.1825 -18.1825 -6.9148 -6.9148 -6.9093 -6.9093 -6.8986 -6.8986 -6.8877 -6.8877 -4.7512 -4.7512 -4.7335 -4.7335 -4.7310 -4.7310 -4.7097 -4.7097 -4.7059 -4.7059 -4.6881 -4.6881 -4.1820 -4.1820 -1.4444 -1.4444 -1.3102 -1.3102 -1.3081 -1.3081 -0.9266 -0.9266 -0.4133 -0.4133 -0.3946 -0.3946 -0.3786 -0.3786 0.0098 0.0098 0.1940 0.1940 0.5397 0.5397 0.5848 0.5848 0.6473 0.6473 0.6659 0.6659 0.7046 0.7046 0.9458 0.9458 0.9638 0.9638 1.0739 1.0739 1.3713 1.3713 1.6611 1.6611 3.8210 3.8210 7.7866 7.7866 8.1480 8.1480 8.4401 8.4401 8.9562 8.9562 9.0821 9.0821 9.9543 9.9553 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 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 ( 6390 PWs) bands (ev): -18.5868 -18.5868 -18.3747 -18.3747 -18.3132 -18.3132 -18.2961 -18.2961 -18.2428 -18.2428 -18.1929 -18.1929 -6.9205 -6.9205 -6.9132 -6.9132 -6.9088 -6.9088 -6.8951 -6.8951 -4.7687 -4.7687 -4.7551 -4.7551 -4.7363 -4.7363 -4.7321 -4.7321 -4.7204 -4.7204 -4.7009 -4.7009 -4.0784 -4.0784 -1.5560 -1.5560 -1.2581 -1.2581 -1.1721 -1.1721 -1.0485 -1.0485 -0.7081 -0.7081 -0.2199 -0.2199 -0.1983 -0.1983 -0.0989 -0.0989 0.1514 0.1514 0.3555 0.3555 0.5720 0.5720 0.5917 0.5917 0.7204 0.7204 0.7516 0.7516 0.8268 0.8268 0.8414 0.8414 1.0267 1.0267 1.9583 1.9583 2.1225 2.1225 3.9527 3.9527 7.4904 7.4904 7.9637 7.9637 8.1877 8.1877 8.7233 8.7233 9.2297 9.2297 9.9339 9.9339 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 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 ( 6403 PWs) bands (ev): -18.5602 -18.5602 -18.4043 -18.4043 -18.3096 -18.3096 -18.2880 -18.2880 -18.2260 -18.2260 -18.2189 -18.2189 -6.9218 -6.9218 -6.9182 -6.9182 -6.9044 -6.9044 -6.9034 -6.9034 -4.7757 -4.7757 -4.7589 -4.7589 -4.7459 -4.7459 -4.7410 -4.7410 -4.7159 -4.7159 -4.7107 -4.7107 -4.0369 -4.0369 -1.6012 -1.6012 -1.3402 -1.3402 -1.0316 -1.0316 -0.9597 -0.9597 -0.8950 -0.8950 -0.2154 -0.2154 -0.1897 -0.1897 0.0032 0.0032 0.2097 0.2097 0.3152 0.3152 0.3502 0.3502 0.6716 0.6716 0.6904 0.6904 0.7679 0.7679 0.8174 0.8174 0.8809 0.8809 0.9115 0.9115 2.2104 2.2104 2.2654 2.2654 3.9994 3.9994 7.3890 7.3890 7.8800 7.8800 8.2027 8.2027 8.5414 8.5414 9.3255 9.3255 9.8319 9.8320 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 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 ( 6373 PWs) bands (ev): -18.6048 -18.6048 -18.3688 -18.3688 -18.3251 -18.3251 -18.2862 -18.2862 -18.2212 -18.2212 -18.1998 -18.1998 -6.9183 -6.9183 -6.9084 -6.9084 -6.9059 -6.9059 -6.8943 -6.8943 -4.7567 -4.7567 -4.7519 -4.7519 -4.7308 -4.7308 -4.7244 -4.7244 -4.7182 -4.7182 -4.6963 -4.6963 -4.1167 -4.1167 -1.5512 -1.5512 -1.3097 -1.3097 -1.1257 -1.1257 -0.9807 -0.9807 -0.6839 -0.6839 -0.3254 -0.3254 -0.2275 -0.2275 -0.0560 -0.0560 0.1265 0.1265 0.5238 0.5238 0.5499 0.5499 0.6045 0.6045 0.6126 0.6126 0.7714 0.7714 0.9089 0.9089 0.9335 0.9335 0.9887 0.9887 1.7433 1.7433 1.9678 1.9678 3.9088 3.9088 7.6131 7.6131 8.1166 8.1166 8.2536 8.2536 8.8932 8.8932 9.1145 9.1145 9.9824 9.9827 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 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 ( 6402 PWs) bands (ev): -18.5849 -18.5849 -18.4070 -18.4070 -18.2869 -18.2869 -18.2868 -18.2868 -18.2203 -18.2203 -18.2203 -18.2203 -6.9188 -6.9188 -6.9114 -6.9114 -6.9062 -6.9062 -6.8985 -6.8985 -4.7695 -4.7695 -4.7465 -4.7465 -4.7427 -4.7427 -4.7285 -4.7285 -4.7154 -4.7154 -4.7034 -4.7034 -4.0828 -4.0828 -1.6541 -1.6541 -1.1004 -1.1004 -1.0957 -1.0957 -1.0899 -1.0899 -0.7016 -0.7016 -0.2859 -0.2859 -0.2827 -0.2827 0.0250 0.0250 0.0511 0.0511 0.2951 0.2951 0.3248 0.3248 0.7660 0.7660 0.7907 0.7907 0.8006 0.8006 0.8882 0.8882 0.9199 0.9199 0.9297 0.9297 1.9488 1.9488 2.1042 2.1042 3.9434 3.9434 7.5251 7.5251 8.1982 8.1982 8.3846 8.3846 8.4071 8.4071 9.3892 9.3892 9.8290 9.8290 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 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 ( 6390 PWs) bands (ev): -18.5868 -18.5868 -18.3747 -18.3747 -18.3132 -18.3132 -18.2961 -18.2961 -18.2428 -18.2428 -18.1929 -18.1929 -6.9205 -6.9205 -6.9132 -6.9132 -6.9088 -6.9088 -6.8951 -6.8951 -4.7687 -4.7687 -4.7551 -4.7551 -4.7363 -4.7363 -4.7321 -4.7321 -4.7204 -4.7204 -4.7009 -4.7009 -4.0784 -4.0784 -1.5560 -1.5560 -1.2581 -1.2581 -1.1721 -1.1721 -1.0485 -1.0485 -0.7081 -0.7081 -0.2199 -0.2199 -0.1983 -0.1983 -0.0989 -0.0989 0.1514 0.1514 0.3555 0.3555 0.5720 0.5720 0.5917 0.5917 0.7204 0.7204 0.7516 0.7516 0.8268 0.8268 0.8414 0.8414 1.0267 1.0267 1.9583 1.9583 2.1225 2.1225 3.9527 3.9527 7.4904 7.4904 7.9637 7.9637 8.1877 8.1877 8.7233 8.7233 9.2297 9.2297 9.9339 9.9339 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 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 ( 6402 PWs) bands (ev): -18.5631 -18.5631 -18.3324 -18.3324 -18.3252 -18.3252 -18.3249 -18.3249 -18.2816 -18.2816 -18.1800 -18.1800 -6.9247 -6.9247 -6.9226 -6.9226 -6.9110 -6.9110 -6.8942 -6.8942 -4.7833 -4.7833 -4.7625 -4.7625 -4.7600 -4.7600 -4.7271 -4.7271 -4.7237 -4.7237 -4.7043 -4.7043 -4.0287 -4.0287 -1.5019 -1.5019 -1.2874 -1.2874 -1.1696 -1.1696 -1.1677 -1.1677 -0.6940 -0.6940 -0.3716 -0.3716 0.0155 0.0155 0.0300 0.0300 0.1910 0.1910 0.3580 0.3580 0.4008 0.4008 0.6394 0.6394 0.6744 0.6744 0.6781 0.6781 0.7277 0.7277 0.7654 0.7654 1.0844 1.0844 2.2513 2.2513 2.3215 2.3215 3.9945 3.9945 7.3239 7.3239 7.6271 7.6271 7.8536 7.8536 8.8519 8.8519 9.3647 9.3647 9.9462 9.9462 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 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 ( 6421 PWs) bands (ev): -18.5445 -18.5445 -18.3666 -18.3666 -18.3317 -18.3317 -18.3141 -18.3141 -18.2592 -18.2592 -18.1914 -18.1914 -6.9264 -6.9264 -6.9242 -6.9242 -6.9096 -6.9096 -6.8987 -6.8987 -4.7858 -4.7858 -4.7685 -4.7685 -4.7605 -4.7605 -4.7370 -4.7370 -4.7199 -4.7199 -4.7098 -4.7098 -4.0031 -4.0031 -1.4917 -1.4917 -1.4230 -1.4230 -1.1137 -1.1137 -1.0888 -1.0888 -0.7796 -0.7796 -0.3614 -0.3614 0.0067 0.0067 0.1581 0.1581 0.2588 0.2588 0.3426 0.3426 0.3967 0.3967 0.5639 0.5639 0.6153 0.6153 0.6186 0.6186 0.7555 0.7555 0.7753 0.7753 1.0305 1.0305 2.4028 2.4028 2.4062 2.4062 4.0247 4.0247 7.2083 7.2083 7.5349 7.5349 8.0136 8.0136 8.6966 8.6967 9.3975 9.3975 9.9307 9.9308 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 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 ( 6403 PWs) bands (ev): -18.5602 -18.5602 -18.4043 -18.4043 -18.3096 -18.3096 -18.2880 -18.2880 -18.2260 -18.2260 -18.2189 -18.2189 -6.9218 -6.9218 -6.9182 -6.9182 -6.9044 -6.9044 -6.9034 -6.9034 -4.7757 -4.7757 -4.7589 -4.7589 -4.7459 -4.7459 -4.7410 -4.7410 -4.7159 -4.7159 -4.7107 -4.7107 -4.0369 -4.0369 -1.6012 -1.6012 -1.3402 -1.3402 -1.0316 -1.0316 -0.9597 -0.9597 -0.8950 -0.8950 -0.2154 -0.2154 -0.1897 -0.1897 0.0032 0.0032 0.2097 0.2097 0.3152 0.3152 0.3502 0.3502 0.6716 0.6716 0.6904 0.6904 0.7679 0.7679 0.8174 0.8174 0.8809 0.8809 0.9115 0.9115 2.2104 2.2104 2.2654 2.2654 3.9994 3.9994 7.3890 7.3890 7.8800 7.8800 8.2027 8.2027 8.5414 8.5414 9.3256 9.3256 9.8319 9.8320 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 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 ( 6390 PWs) bands (ev): -18.5868 -18.5868 -18.3747 -18.3747 -18.3132 -18.3132 -18.2961 -18.2961 -18.2428 -18.2428 -18.1929 -18.1929 -6.9205 -6.9205 -6.9132 -6.9132 -6.9088 -6.9088 -6.8951 -6.8951 -4.7687 -4.7687 -4.7551 -4.7551 -4.7363 -4.7363 -4.7321 -4.7321 -4.7204 -4.7204 -4.7009 -4.7009 -4.0784 -4.0784 -1.5560 -1.5560 -1.2581 -1.2581 -1.1721 -1.1721 -1.0485 -1.0485 -0.7081 -0.7081 -0.2199 -0.2199 -0.1983 -0.1983 -0.0989 -0.0989 0.1514 0.1514 0.3555 0.3555 0.5720 0.5720 0.5917 0.5917 0.7204 0.7204 0.7516 0.7516 0.8268 0.8268 0.8414 0.8414 1.0267 1.0267 1.9583 1.9583 2.1225 2.1225 3.9527 3.9527 7.4904 7.4904 7.9637 7.9637 8.1877 8.1877 8.7233 8.7233 9.2297 9.2297 9.9339 9.9339 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 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 ( 6373 PWs) bands (ev): -18.6048 -18.6048 -18.3688 -18.3688 -18.3251 -18.3251 -18.2862 -18.2862 -18.2212 -18.2212 -18.1998 -18.1998 -6.9183 -6.9183 -6.9084 -6.9084 -6.9059 -6.9059 -6.8943 -6.8943 -4.7567 -4.7567 -4.7519 -4.7519 -4.7308 -4.7308 -4.7244 -4.7244 -4.7182 -4.7182 -4.6963 -4.6963 -4.1167 -4.1167 -1.5512 -1.5512 -1.3097 -1.3097 -1.1257 -1.1257 -0.9807 -0.9807 -0.6839 -0.6839 -0.3254 -0.3254 -0.2275 -0.2275 -0.0560 -0.0560 0.1265 0.1265 0.5238 0.5238 0.5499 0.5499 0.6045 0.6045 0.6126 0.6126 0.7714 0.7714 0.9089 0.9089 0.9335 0.9335 0.9887 0.9887 1.7433 1.7433 1.9678 1.9678 3.9088 3.9088 7.6131 7.6131 8.1166 8.1166 8.2536 8.2536 8.8932 8.8932 9.1145 9.1145 9.9824 9.9828 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 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 ( 6447 PWs) bands (ev): -18.5514 -18.5514 -18.3782 -18.3782 -18.3276 -18.3276 -18.3095 -18.3095 -18.2378 -18.2378 -18.2029 -18.2029 -6.9246 -6.9246 -6.9218 -6.9218 -6.9073 -6.9073 -6.9010 -6.9010 -4.7805 -4.7805 -4.7661 -4.7661 -4.7525 -4.7525 -4.7394 -4.7394 -4.7207 -4.7207 -4.7096 -4.7096 -4.0164 -4.0164 -1.5128 -1.5128 -1.4095 -1.4095 -1.1557 -1.1557 -0.9828 -0.9828 -0.8426 -0.8426 -0.2724 -0.2724 -0.0599 -0.0599 0.0392 0.0392 0.2752 0.2752 0.3638 0.3638 0.4214 0.4214 0.5873 0.5873 0.6510 0.6510 0.6719 0.6719 0.7196 0.7196 0.8464 0.8464 0.9715 0.9715 2.3106 2.3106 2.3574 2.3574 4.0211 4.0211 7.2347 7.2347 7.7343 7.7343 8.1442 8.1442 8.5547 8.5547 9.3359 9.3359 9.9165 9.9166 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 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 ( 6403 PWs) bands (ev): -18.5602 -18.5602 -18.4043 -18.4043 -18.3096 -18.3096 -18.2880 -18.2880 -18.2260 -18.2260 -18.2189 -18.2189 -6.9218 -6.9218 -6.9182 -6.9182 -6.9044 -6.9044 -6.9034 -6.9034 -4.7757 -4.7757 -4.7589 -4.7589 -4.7459 -4.7459 -4.7410 -4.7410 -4.7159 -4.7159 -4.7107 -4.7107 -4.0369 -4.0369 -1.6012 -1.6012 -1.3402 -1.3402 -1.0316 -1.0316 -0.9597 -0.9597 -0.8950 -0.8950 -0.2154 -0.2154 -0.1897 -0.1897 0.0032 0.0032 0.2097 0.2097 0.3152 0.3152 0.3502 0.3502 0.6716 0.6716 0.6904 0.6904 0.7679 0.7679 0.8174 0.8174 0.8809 0.8809 0.9115 0.9115 2.2104 2.2104 2.2654 2.2654 3.9994 3.9994 7.3890 7.3890 7.8800 7.8800 8.2027 8.2027 8.5414 8.5414 9.3255 9.3255 9.8319 9.8320 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 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 ( 6447 PWs) bands (ev): -18.5514 -18.5514 -18.3782 -18.3782 -18.3276 -18.3276 -18.3095 -18.3095 -18.2378 -18.2378 -18.2029 -18.2029 -6.9246 -6.9246 -6.9218 -6.9218 -6.9073 -6.9073 -6.9010 -6.9010 -4.7805 -4.7805 -4.7661 -4.7661 -4.7525 -4.7525 -4.7394 -4.7394 -4.7207 -4.7207 -4.7096 -4.7096 -4.0164 -4.0164 -1.5128 -1.5128 -1.4095 -1.4095 -1.1557 -1.1557 -0.9828 -0.9828 -0.8426 -0.8426 -0.2724 -0.2724 -0.0599 -0.0599 0.0392 0.0392 0.2752 0.2752 0.3638 0.3638 0.4214 0.4214 0.5873 0.5873 0.6510 0.6510 0.6719 0.6719 0.7196 0.7196 0.8464 0.8464 0.9715 0.9715 2.3106 2.3106 2.3574 2.3574 4.0211 4.0211 7.2347 7.2347 7.7343 7.7343 8.1442 8.1442 8.5547 8.5547 9.3359 9.3359 9.9165 9.9167 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 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 ( 6421 PWs) bands (ev): -18.5445 -18.5445 -18.3666 -18.3666 -18.3317 -18.3317 -18.3141 -18.3141 -18.2592 -18.2592 -18.1914 -18.1914 -6.9264 -6.9264 -6.9242 -6.9242 -6.9096 -6.9096 -6.8987 -6.8987 -4.7858 -4.7858 -4.7685 -4.7685 -4.7605 -4.7605 -4.7370 -4.7370 -4.7199 -4.7199 -4.7098 -4.7098 -4.0031 -4.0031 -1.4917 -1.4917 -1.4230 -1.4230 -1.1137 -1.1137 -1.0888 -1.0888 -0.7796 -0.7796 -0.3614 -0.3614 0.0067 0.0067 0.1581 0.1581 0.2588 0.2588 0.3426 0.3426 0.3967 0.3967 0.5639 0.5639 0.6153 0.6153 0.6186 0.6186 0.7555 0.7555 0.7753 0.7753 1.0305 1.0305 2.4028 2.4028 2.4062 2.4062 4.0247 4.0247 7.2083 7.2083 7.5349 7.5349 8.0136 8.0136 8.6967 8.6967 9.3975 9.3975 9.9309 9.9310 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 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 2.8338 ev ! total energy = -536.88808041 Ry Harris-Foulkes estimate = -536.88808041 Ry estimated scf accuracy < 3.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -195.69050182 Ry hartree contribution = 143.82384770 Ry xc contribution = -127.14930785 Ry ewald contribution = -357.87211844 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file Tl2SiF6.save init_run : 1.82s CPU 1.97s WALL ( 1 calls) electrons : 76.18s CPU 77.27s WALL ( 1 calls) Called by init_run: wfcinit : 1.48s CPU 1.55s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 61.02s CPU 61.92s WALL ( 17 calls) sum_band : 13.39s CPU 13.48s WALL ( 17 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 18 calls) v_h : 0.00s CPU 0.01s WALL ( 18 calls) v_xc : 0.11s CPU 0.11s WALL ( 18 calls) newd : 1.56s CPU 1.61s WALL ( 18 calls) mix_rho : 0.08s CPU 0.09s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.24s WALL ( 665 calls) cegterg : 58.53s CPU 59.12s WALL ( 323 calls) Called by sum_band: sum_band:bec : 1.34s CPU 1.37s WALL ( 323 calls) addusdens : 1.34s CPU 1.33s WALL ( 17 calls) Called by *egterg: h_psi : 43.52s CPU 44.01s WALL ( 912 calls) s_psi : 2.34s CPU 2.37s WALL ( 912 calls) g_psi : 0.08s CPU 0.07s WALL ( 570 calls) cdiaghg : 7.91s CPU 7.96s WALL ( 893 calls) cegterg:over : 1.84s CPU 1.86s WALL ( 570 calls) cegterg:upda : 1.26s CPU 1.25s WALL ( 570 calls) cegterg:last : 0.67s CPU 0.70s WALL ( 323 calls) cdiaghg:chol : 0.43s CPU 0.47s WALL ( 893 calls) cdiaghg:inve : 0.33s CPU 0.28s WALL ( 893 calls) cdiaghg:para : 0.58s CPU 0.56s WALL ( 1786 calls) Called by h_psi: h_psi:vloc : 38.26s CPU 38.77s WALL ( 912 calls) h_psi:vnl : 5.07s CPU 5.07s WALL ( 912 calls) add_vuspsi : 2.60s CPU 2.58s WALL ( 912 calls) General routines calbec : 3.58s CPU 3.57s WALL ( 1235 calls) fft : 0.20s CPU 0.23s WALL ( 542 calls) ffts : 0.04s CPU 0.04s WALL ( 140 calls) fftw : 44.03s CPU 44.52s WALL ( 303708 calls) interpolate : 0.08s CPU 0.10s WALL ( 140 calls) Parallel routines fft_scatter : 14.08s CPU 13.96s WALL ( 304390 calls) PWSCF : 1m21.84s CPU 1m24.87s WALL This run was terminated on: 18: 5:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=