Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 3:50 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 2798 1394 208 Max 82 51 15 2801 1411 211 Sum 2905 1813 511 100769 50441 7529 bravais-lattice index = 14 lattice parameter (alat) = 11.5084 a.u. unit-cell volume = 1057.3129 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 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)= 11.508431 celldm(2)= 1.000000 celldm(3)= 0.800985 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 0.800985 ) 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 1.248462 ) 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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) Sn 14.00 118.71000 Sn( 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 ) ( 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 0.2496925), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4993850), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2496925), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4993850), wk = 0.0480000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2496925), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 0.4993850), wk = 0.0480000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2496925), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4993850), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2496925), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4993850), wk = 0.0960000 k( 16) = ( 0.0000000 0.2309401 -0.2496925), wk = 0.0480000 k( 17) = ( 0.0000000 0.2309401 -0.4993850), wk = 0.0480000 k( 18) = ( 0.0000000 0.4618802 -0.2496925), wk = 0.0480000 k( 19) = ( 0.0000000 0.4618802 -0.4993850), 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: 100769 G-vectors FFT dimensions: ( 72, 72, 54) Smooth grid: 50441 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 362, 98) NL pseudopotentials 0.51 Mb ( 181, 186) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2799) G-vector shells 0.01 Mb ( 1274) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.17 Mb ( 362, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.56 Mb ( 186, 2, 98) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 81.99494, renormalised to 82.00000 Starting wfc are 102 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 63.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 10.0 secs total energy = -687.96394342 Ry Harris-Foulkes estimate = -689.01306344 Ry estimated scf accuracy < 1.35703617 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 3.0 total cpu time spent up to now is 16.7 secs total energy = -688.24773715 Ry Harris-Foulkes estimate = -689.08230977 Ry estimated scf accuracy < 1.77599939 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 2.0 total cpu time spent up to now is 22.4 secs total energy = -688.53803787 Ry Harris-Foulkes estimate = -688.65932071 Ry estimated scf accuracy < 5.15541468 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 2.0 total cpu time spent up to now is 27.4 secs total energy = -688.61093930 Ry Harris-Foulkes estimate = -688.62602849 Ry estimated scf accuracy < 0.67289165 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-04, avg # of iterations = 2.0 total cpu time spent up to now is 32.3 secs total energy = -688.61795133 Ry Harris-Foulkes estimate = -688.61828742 Ry estimated scf accuracy < 0.00348190 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-06, avg # of iterations = 2.4 total cpu time spent up to now is 37.4 secs total energy = -688.61816284 Ry Harris-Foulkes estimate = -688.61817979 Ry estimated scf accuracy < 0.00057149 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-07, avg # of iterations = 2.3 total cpu time spent up to now is 42.5 secs total energy = -688.61818604 Ry Harris-Foulkes estimate = -688.61818930 Ry estimated scf accuracy < 0.00015759 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-07, avg # of iterations = 2.0 total cpu time spent up to now is 47.4 secs total energy = -688.61819026 Ry Harris-Foulkes estimate = -688.61819041 Ry estimated scf accuracy < 0.00000069 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-10, avg # of iterations = 4.0 total cpu time spent up to now is 55.4 secs total energy = -688.61819110 Ry Harris-Foulkes estimate = -688.61819113 Ry estimated scf accuracy < 0.00000094 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-10, avg # of iterations = 1.0 total cpu time spent up to now is 59.9 secs total energy = -688.61819111 Ry Harris-Foulkes estimate = -688.61819111 Ry estimated scf accuracy < 0.00000019 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-10, avg # of iterations = 2.0 total cpu time spent up to now is 64.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6315 PWs) bands (ev): -18.2275 -18.2275 -18.2183 -18.2183 -17.8922 -17.8922 -17.3349 -17.3349 -17.3203 -17.3203 -17.2376 -17.2376 -15.9862 -15.9862 -15.9575 -15.9575 -15.2665 -15.2665 -14.3948 -14.3948 -14.3753 -14.3753 -5.8219 -5.8219 -5.8196 -5.8196 -5.8023 -5.8023 -5.7944 -5.7944 -3.6657 -3.6657 -3.6557 -3.6557 -3.6408 -3.6408 -3.6152 -3.6152 -3.6079 -3.6079 -3.5929 -3.5929 -2.7732 -2.7732 -0.3921 -0.3921 -0.1381 -0.1381 -0.0628 -0.0628 0.7548 0.7548 0.8467 0.8467 0.8748 0.8748 1.2279 1.2279 1.5151 1.5151 1.5301 1.5301 1.7442 1.7442 1.8318 1.8318 1.8383 1.8383 1.8522 1.8522 1.8858 1.8858 2.0184 2.0184 2.3247 2.3247 2.3565 2.3565 2.3567 2.3567 2.6757 2.6757 8.9562 8.9562 9.4099 9.4099 10.2508 10.2508 10.4501 10.4501 10.7656 10.7656 11.7623 11.7623 12.0376 12.0376 13.6789 13.6789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2497 ( 6291 PWs) bands (ev): -18.2350 -18.2350 -18.2261 -18.2261 -17.8676 -17.8676 -17.3228 -17.3228 -17.3076 -17.3076 -17.2642 -17.2642 -15.9857 -15.9857 -15.9591 -15.9591 -15.2660 -15.2660 -14.3993 -14.3993 -14.3807 -14.3807 -5.8205 -5.8205 -5.8145 -5.8145 -5.7996 -5.7996 -5.7955 -5.7955 -3.6604 -3.6604 -3.6519 -3.6519 -3.6387 -3.6387 -3.6108 -3.6108 -3.5974 -3.5974 -3.5945 -3.5945 -2.7279 -2.7279 -0.4524 -0.4524 -0.2454 -0.2454 -0.1736 -0.1736 0.7399 0.7399 0.8875 0.8875 0.9043 0.9043 0.9134 0.9134 1.4950 1.4950 1.5269 1.5269 1.7787 1.7787 1.8640 1.8640 1.8866 1.8866 1.9154 1.9154 1.9157 1.9157 2.3035 2.3035 2.3601 2.3601 2.3772 2.3772 2.4899 2.4899 2.6347 2.6347 8.7566 8.7566 9.0963 9.0963 10.3817 10.3817 10.5467 10.5467 10.6624 10.6624 11.9418 11.9418 12.1638 12.1638 13.4171 13.4171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4994 ( 6302 PWs) bands (ev): -18.2467 -18.2467 -18.2383 -18.2383 -17.8223 -17.8223 -17.3197 -17.3197 -17.2965 -17.2965 -17.2872 -17.2872 -15.9849 -15.9849 -15.9619 -15.9619 -15.2653 -15.2653 -14.4067 -14.4067 -14.3896 -14.3896 -5.8170 -5.8170 -5.8042 -5.8042 -5.7988 -5.7988 -5.7975 -5.7975 -3.6520 -3.6520 -3.6372 -3.6372 -3.6370 -3.6370 -3.6129 -3.6129 -3.5961 -3.5961 -3.5795 -3.5795 -2.6459 -2.6459 -0.5392 -0.5392 -0.3701 -0.3701 -0.3025 -0.3025 0.3718 0.3718 0.8135 0.8135 0.8231 0.8231 0.9775 0.9775 1.6299 1.6299 1.6773 1.6773 1.8278 1.8278 1.8390 1.8390 1.8500 1.8500 2.0423 2.0423 2.0557 2.0557 2.2284 2.2284 2.3598 2.3598 2.3811 2.3811 2.7176 2.7176 2.8966 2.8966 8.0501 8.0501 9.1220 9.1220 10.5116 10.5116 10.6071 10.6071 10.7756 10.7756 11.9222 11.9222 12.1271 12.1271 13.3882 13.3882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 6331 PWs) bands (ev): -18.2314 -18.2314 -18.2200 -18.2200 -17.8792 -17.8792 -17.3451 -17.3451 -17.3253 -17.3253 -17.2259 -17.2259 -15.9866 -15.9866 -15.9581 -15.9581 -15.2665 -15.2665 -14.3985 -14.3985 -14.3779 -14.3779 -5.8253 -5.8253 -5.8203 -5.8203 -5.8035 -5.8035 -5.7976 -5.7976 -3.6732 -3.6732 -3.6651 -3.6651 -3.6363 -3.6363 -3.6225 -3.6225 -3.6110 -3.6110 -3.6011 -3.6011 -2.6798 -2.6798 -0.3294 -0.3294 -0.1758 -0.1758 -0.0723 -0.0723 0.5889 0.5889 0.6538 0.6538 0.9554 0.9554 0.9615 0.9615 1.5347 1.5347 1.6407 1.6407 1.7053 1.7053 1.7299 1.7299 1.8417 1.8417 1.8584 1.8584 2.0656 2.0656 2.2805 2.2805 2.3054 2.3054 2.3536 2.3536 2.3581 2.3581 2.9527 2.9527 8.7202 8.7202 9.1022 9.1022 9.9341 9.9341 10.6823 10.6823 10.8273 10.8273 11.9902 11.9902 12.1835 12.1835 13.8161 13.8161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2497 ( 6313 PWs) bands (ev): -18.2391 -18.2391 -18.2278 -18.2278 -17.8552 -17.8552 -17.3320 -17.3320 -17.3126 -17.3126 -17.2524 -17.2524 -15.9861 -15.9861 -15.9597 -15.9597 -15.2660 -15.2660 -14.4032 -14.4032 -14.3834 -14.3834 -5.8247 -5.8247 -5.8143 -5.8143 -5.8037 -5.8037 -5.7962 -5.7962 -3.6728 -3.6728 -3.6535 -3.6535 -3.6359 -3.6359 -3.6200 -3.6200 -3.6053 -3.6053 -3.5972 -3.5972 -2.6450 -2.6450 -0.3925 -0.3925 -0.2913 -0.2913 -0.1832 -0.1832 0.4821 0.4821 0.7740 0.7740 0.9416 0.9416 0.9595 0.9595 1.5760 1.5760 1.6319 1.6319 1.7128 1.7128 1.8430 1.8430 1.8577 1.8577 1.8904 1.8904 1.9070 1.9070 2.2655 2.2655 2.2961 2.2961 2.3772 2.3772 2.7026 2.7026 2.9174 2.9174 8.5564 8.5564 9.0446 9.0446 10.0362 10.0362 10.4265 10.4265 10.9821 10.9821 11.8601 11.8601 12.0099 12.0099 13.6962 13.6962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4994 ( 6283 PWs) bands (ev): -18.2510 -18.2510 -18.2401 -18.2401 -17.8109 -17.8109 -17.3163 -17.3163 -17.2978 -17.2978 -17.2900 -17.2900 -15.9852 -15.9852 -15.9624 -15.9624 -15.2653 -15.2653 -14.4107 -14.4107 -14.3923 -14.3923 -5.8216 -5.8216 -5.8091 -5.8091 -5.8006 -5.8006 -5.7949 -5.7949 -3.6662 -3.6662 -3.6453 -3.6453 -3.6298 -3.6298 -3.6162 -3.6162 -3.6008 -3.6008 -3.5870 -3.5870 -2.5828 -2.5828 -0.5290 -0.5290 -0.3912 -0.3912 -0.2832 -0.2832 0.2074 0.2074 0.8571 0.8571 0.9100 0.9100 1.0523 1.0523 1.5494 1.5494 1.6927 1.6927 1.7769 1.7769 1.7992 1.7992 1.8416 1.8416 2.0271 2.0271 2.0454 2.0454 2.2038 2.2038 2.3067 2.3067 2.3775 2.3775 2.9050 2.9050 3.0338 3.0338 8.1159 8.1159 9.0842 9.0842 10.0932 10.0932 10.3845 10.3845 11.0219 11.0219 11.5860 11.5860 12.0187 12.0187 13.4714 13.4714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 6302 PWs) bands (ev): -18.2399 -18.2399 -18.2203 -18.2203 -17.8563 -17.8563 -17.3688 -17.3688 -17.3283 -17.3283 -17.2066 -17.2066 -15.9872 -15.9872 -15.9589 -15.9589 -15.2664 -15.2664 -14.4067 -14.4067 -14.3799 -14.3799 -5.8280 -5.8280 -5.8229 -5.8229 -5.8105 -5.8105 -5.7987 -5.7987 -3.6860 -3.6860 -3.6808 -3.6808 -3.6358 -3.6358 -3.6302 -3.6302 -3.6178 -3.6178 -3.6042 -3.6042 -2.5129 -2.5129 -0.4409 -0.4409 -0.0830 -0.0830 -0.0060 -0.0060 0.2878 0.2878 0.3543 0.3543 1.0394 1.0394 1.1884 1.1884 1.4341 1.4341 1.5032 1.5032 1.5877 1.5877 1.7017 1.7017 1.8222 1.8222 1.8660 1.8660 2.1313 2.1313 2.1931 2.1931 2.2152 2.2152 2.3657 2.3657 3.0713 3.0713 3.2863 3.2863 8.0532 8.0532 8.8872 8.8872 10.0780 10.0780 10.5131 10.5131 11.1044 11.1044 11.6721 11.6721 12.2798 12.2798 14.2563 14.2564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2497 ( 6312 PWs) bands (ev): -18.2478 -18.2478 -18.2281 -18.2281 -17.8333 -17.8333 -17.3546 -17.3546 -17.3155 -17.3155 -17.2327 -17.2327 -15.9867 -15.9867 -15.9605 -15.9605 -15.2660 -15.2660 -14.4117 -14.4117 -14.3854 -14.3854 -5.8277 -5.8277 -5.8206 -5.8206 -5.8081 -5.8081 -5.7965 -5.7965 -3.6850 -3.6850 -3.6685 -3.6685 -3.6334 -3.6334 -3.6298 -3.6298 -3.6162 -3.6162 -3.5991 -3.5991 -2.4971 -2.4971 -0.5645 -0.5645 -0.1585 -0.1585 -0.0956 -0.0956 0.2369 0.2369 0.5268 0.5268 1.0823 1.0823 1.0941 1.0941 1.4506 1.4506 1.5058 1.5058 1.7388 1.7388 1.8056 1.8056 1.8446 1.8446 1.9079 1.9079 1.9771 1.9771 2.1861 2.1861 2.2198 2.2198 2.3795 2.3795 3.0615 3.0615 3.3361 3.3361 8.1273 8.1273 8.9582 8.9582 9.9110 9.9110 10.2652 10.2652 11.0888 11.0888 11.4897 11.4897 12.1099 12.1099 14.0428 14.0428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4994 ( 6311 PWs) bands (ev): -18.2602 -18.2602 -18.2405 -18.2405 -17.7910 -17.7910 -17.3337 -17.3337 -17.2958 -17.2958 -17.2773 -17.2773 -15.9859 -15.9859 -15.9634 -15.9634 -15.2653 -15.2653 -14.4196 -14.4196 -14.3944 -14.3944 -5.8264 -5.8264 -5.8209 -5.8209 -5.7996 -5.7996 -5.7942 -5.7942 -3.6811 -3.6811 -3.6641 -3.6641 -3.6257 -3.6257 -3.6203 -3.6203 -3.6055 -3.6055 -3.5972 -3.5972 -2.4703 -2.4703 -0.7318 -0.7318 -0.2263 -0.2263 -0.1741 -0.1741 0.0584 0.0584 0.8328 0.8328 0.9552 0.9552 1.1944 1.1944 1.4472 1.4472 1.5583 1.5583 1.7212 1.7212 1.8009 1.8009 1.8345 1.8345 2.0035 2.0035 2.0582 2.0582 2.1513 2.1513 2.2436 2.2436 2.3709 2.3709 3.1591 3.1591 3.3074 3.3074 8.2364 8.2364 8.9230 8.9230 9.6349 9.6349 10.2417 10.2417 10.8248 10.8248 11.5409 11.5409 11.8861 11.8861 13.6249 13.6249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 6323 PWs) bands (ev): -18.2363 -18.2363 -18.2223 -18.2223 -17.8611 -17.8611 -17.3588 -17.3588 -17.3325 -17.3325 -17.2105 -17.2105 -15.9871 -15.9871 -15.9587 -15.9587 -15.2664 -15.2664 -14.4036 -14.4036 -14.3812 -14.3812 -5.8286 -5.8286 -5.8212 -5.8212 -5.8084 -5.8084 -5.7995 -5.7995 -3.6888 -3.6888 -3.6696 -3.6696 -3.6395 -3.6395 -3.6284 -3.6284 -3.6171 -3.6171 -3.6030 -3.6030 -2.5479 -2.5479 -0.3310 -0.3310 -0.2112 -0.2112 -0.0231 -0.0231 0.3403 0.3403 0.4124 0.4124 1.0109 1.0109 1.1381 1.1381 1.5118 1.5118 1.6063 1.6063 1.6305 1.6305 1.6610 1.6610 1.8024 1.8024 1.8091 1.8091 2.1156 2.1156 2.2062 2.2062 2.2899 2.2899 2.3194 2.3194 2.9207 2.9207 3.2446 3.2446 8.1278 8.1278 9.0305 9.0305 9.9692 9.9692 10.6594 10.6594 10.9488 10.9488 11.8492 11.8492 12.1417 12.1417 14.1908 14.1908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2497 ( 6308 PWs) bands (ev): -18.2441 -18.2441 -18.2302 -18.2302 -17.8377 -17.8377 -17.3451 -17.3451 -17.3195 -17.3195 -17.2367 -17.2367 -15.9865 -15.9865 -15.9604 -15.9604 -15.2660 -15.2660 -14.4084 -14.4084 -14.3867 -14.3867 -5.8279 -5.8279 -5.8184 -5.8184 -5.8071 -5.8071 -5.7969 -5.7969 -3.6829 -3.6829 -3.6631 -3.6631 -3.6387 -3.6387 -3.6286 -3.6286 -3.6107 -3.6107 -3.5989 -3.5989 -2.5276 -2.5276 -0.4901 -0.4901 -0.2942 -0.2942 -0.0567 -0.0567 0.2873 0.2873 0.5647 0.5647 1.0449 1.0449 1.1204 1.1204 1.4204 1.4204 1.5802 1.5802 1.7173 1.7173 1.7759 1.7759 1.8523 1.8523 1.9107 1.9107 1.9747 1.9747 2.1885 2.1885 2.2830 2.2830 2.3465 2.3465 3.0448 3.0448 3.2069 3.2069 8.2815 8.2815 8.9125 8.9125 9.7375 9.7375 10.5314 10.5314 11.0121 11.0121 11.6609 11.6609 12.0778 12.0778 13.9424 13.9424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.4994 ( 6311 PWs) bands (ev): -18.2563 -18.2563 -18.2426 -18.2426 -17.7950 -17.7950 -17.3242 -17.3242 -17.3008 -17.3008 -17.2810 -17.2810 -15.9858 -15.9858 -15.9632 -15.9632 -15.2653 -15.2653 -14.4161 -14.4161 -14.3958 -14.3958 -5.8263 -5.8263 -5.8175 -5.8175 -5.8012 -5.8012 -5.7933 -5.7933 -3.6784 -3.6784 -3.6574 -3.6574 -3.6294 -3.6294 -3.6220 -3.6220 -3.6044 -3.6044 -3.5932 -3.5932 -2.4933 -2.4933 -0.6406 -0.6406 -0.4343 -0.4343 -0.0931 -0.0931 0.1325 0.1325 0.6948 0.6948 1.1107 1.1107 1.1827 1.1827 1.4262 1.4262 1.5891 1.5891 1.7302 1.7302 1.7901 1.7901 1.8133 1.8133 2.0119 2.0119 2.0608 2.0608 2.1485 2.1485 2.2831 2.2831 2.3507 2.3507 3.1348 3.1348 3.2340 3.2340 8.2976 8.2976 8.9077 8.9077 9.5858 9.5858 10.1904 10.1904 11.1222 11.1222 11.4579 11.4579 12.0585 12.0585 13.4895 13.4895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 6333 PWs) bands (ev): -18.2385 -18.2385 -18.2245 -18.2245 -17.8493 -17.8493 -17.3661 -17.3661 -17.3387 -17.3387 -17.2013 -17.2013 -15.9874 -15.9874 -15.9592 -15.9592 -15.2664 -15.2664 -14.4061 -14.4061 -14.3837 -14.3837 -5.8306 -5.8306 -5.8214 -5.8214 -5.8121 -5.8121 -5.8004 -5.8004 -3.6981 -3.6981 -3.6708 -3.6708 -3.6495 -3.6495 -3.6295 -3.6295 -3.6167 -3.6167 -3.6033 -3.6033 -2.4584 -2.4584 -0.4150 -0.4150 -0.1900 -0.1900 0.0752 0.0752 0.2088 0.2088 0.2542 0.2542 1.0708 1.0708 1.3925 1.3925 1.3987 1.3987 1.5204 1.5204 1.5867 1.5867 1.6424 1.6424 1.7538 1.7538 1.7831 1.7831 2.1734 2.1734 2.1843 2.1843 2.2125 2.2125 2.3141 2.3141 3.3223 3.3223 3.3375 3.3375 7.7239 7.7239 9.0942 9.0942 10.0940 10.0940 10.4921 10.4921 11.2414 11.2414 11.3767 11.3767 12.0414 12.0414 14.5553 14.5553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2497 ( 6324 PWs) bands (ev): -18.2464 -18.2464 -18.2325 -18.2325 -17.8265 -17.8265 -17.3521 -17.3521 -17.3252 -17.3252 -17.2274 -17.2274 -15.9868 -15.9868 -15.9609 -15.9609 -15.2660 -15.2660 -14.4109 -14.4109 -14.3894 -14.3894 -5.8287 -5.8287 -5.8227 -5.8227 -5.8085 -5.8085 -5.7973 -5.7973 -3.6875 -3.6875 -3.6687 -3.6687 -3.6492 -3.6492 -3.6249 -3.6249 -3.6164 -3.6164 -3.5990 -3.5990 -2.4484 -2.4484 -0.5602 -0.5602 -0.3193 -0.3193 0.0507 0.0507 0.2432 0.2432 0.4098 0.4098 1.1505 1.1505 1.2411 1.2411 1.3203 1.3203 1.5074 1.5074 1.6676 1.6676 1.7729 1.7729 1.8301 1.8301 1.8878 1.8878 2.0282 2.0282 2.1566 2.1566 2.2511 2.2511 2.3350 2.3350 3.2715 3.2715 3.3753 3.3753 8.0040 8.0040 8.9685 8.9685 9.6647 9.6647 10.3784 10.3784 11.1816 11.1816 11.4780 11.4780 12.0193 12.0193 14.0936 14.0936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4994 ( 6316 PWs) bands (ev): -18.2587 -18.2587 -18.2450 -18.2450 -17.7847 -17.7847 -17.3305 -17.3305 -17.3040 -17.3040 -17.2733 -17.2733 -15.9861 -15.9861 -15.9637 -15.9637 -15.2653 -15.2653 -14.4188 -14.4188 -14.3986 -14.3986 -5.8280 -5.8280 -5.8232 -5.8232 -5.8018 -5.8018 -5.7926 -5.7926 -3.6857 -3.6857 -3.6640 -3.6640 -3.6366 -3.6366 -3.6173 -3.6173 -3.6114 -3.6114 -3.5934 -3.5934 -2.4331 -2.4331 -0.7156 -0.7156 -0.4768 -0.4768 0.0213 0.0213 0.1958 0.1958 0.5693 0.5693 1.1907 1.1907 1.2912 1.2912 1.3420 1.3420 1.5423 1.5423 1.6699 1.6699 1.7372 1.7372 1.8182 1.8182 2.0226 2.0226 2.0710 2.0710 2.0961 2.0961 2.2696 2.2696 2.3356 2.3356 3.2778 3.2778 3.3579 3.3579 8.5081 8.5081 8.7382 8.7382 9.3265 9.3265 9.9838 9.9838 11.1352 11.1352 11.4303 11.4303 12.0982 12.0982 13.6429 13.6429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2497 ( 6313 PWs) bands (ev): -18.2389 -18.2389 -18.2279 -18.2279 -17.8551 -17.8551 -17.3325 -17.3325 -17.3123 -17.3123 -17.2523 -17.2523 -15.9861 -15.9861 -15.9597 -15.9597 -15.2660 -15.2660 -14.4031 -14.4031 -14.3834 -14.3834 -5.8245 -5.8245 -5.8155 -5.8155 -5.8021 -5.8021 -5.7969 -5.7969 -3.6695 -3.6695 -3.6599 -3.6599 -3.6363 -3.6363 -3.6164 -3.6164 -3.6032 -3.6032 -3.5991 -3.5991 -2.6448 -2.6448 -0.4463 -0.4463 -0.2590 -0.2590 -0.1428 -0.1428 0.4446 0.4446 0.7842 0.7842 0.9735 0.9735 0.9985 0.9985 1.3953 1.3953 1.6864 1.6864 1.7626 1.7626 1.7778 1.7778 1.8821 1.8821 1.9074 1.9074 1.9428 1.9428 2.2559 2.2559 2.3207 2.3207 2.3625 2.3625 2.7408 2.7408 2.8800 2.8800 8.6735 8.6735 8.9459 8.9459 9.8117 9.8117 10.6809 10.6809 10.8637 10.8637 11.9858 11.9858 12.1523 12.1523 13.5646 13.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.4994 ( 6283 PWs) bands (ev): -18.2509 -18.2509 -18.2402 -18.2402 -17.8109 -17.8109 -17.3167 -17.3167 -17.2977 -17.2977 -17.2897 -17.2897 -15.9852 -15.9852 -15.9624 -15.9624 -15.2653 -15.2653 -14.4107 -14.4107 -14.3923 -14.3923 -5.8216 -5.8216 -5.8098 -5.8098 -5.7995 -5.7995 -5.7954 -5.7954 -3.6626 -3.6626 -3.6497 -3.6497 -3.6306 -3.6306 -3.6141 -3.6141 -3.6007 -3.6007 -3.5876 -3.5876 -2.5828 -2.5828 -0.5520 -0.5520 -0.3705 -0.3705 -0.2643 -0.2643 0.1807 0.1807 0.8895 0.8895 0.9254 0.9254 1.0272 1.0272 1.5333 1.5333 1.6655 1.6655 1.7392 1.7392 1.8289 1.8289 1.8808 1.8808 1.9988 1.9988 2.0716 2.0716 2.1969 2.1969 2.3299 2.3299 2.3604 2.3604 2.8982 2.8982 3.0441 3.0441 8.1630 8.1630 9.0217 9.0217 9.8921 9.8921 10.6193 10.6193 10.9328 10.9328 11.7991 11.7991 12.0265 12.0265 13.3904 13.3904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.2497 ( 6312 PWs) bands (ev): -18.2478 -18.2478 -18.2283 -18.2283 -17.8331 -17.8331 -17.3551 -17.3551 -17.3152 -17.3152 -17.2326 -17.2326 -15.9867 -15.9867 -15.9606 -15.9606 -15.2660 -15.2660 -14.4116 -14.4116 -14.3855 -14.3855 -5.8275 -5.8275 -5.8218 -5.8218 -5.8068 -5.8068 -5.7968 -5.7968 -3.6795 -3.6795 -3.6764 -3.6764 -3.6384 -3.6384 -3.6248 -3.6248 -3.6115 -3.6115 -3.6012 -3.6012 -2.4965 -2.4965 -0.6051 -0.6051 -0.1182 -0.1182 -0.0024 -0.0024 0.1234 0.1234 0.5498 0.5498 1.1096 1.1096 1.1867 1.1867 1.3060 1.3060 1.4601 1.4601 1.7516 1.7516 1.7632 1.7632 1.8826 1.8826 1.9435 1.9435 1.9884 1.9884 2.1720 2.1720 2.2438 2.2438 2.3735 2.3735 3.1642 3.1642 3.2391 3.2391 8.2106 8.2106 8.9180 8.9180 9.6166 9.6166 10.4843 10.4843 10.9717 10.9717 11.7571 11.7571 12.2321 12.2321 13.8609 13.8609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4994 ( 6311 PWs) bands (ev): -18.2601 -18.2601 -18.2406 -18.2406 -17.7908 -17.7908 -17.3341 -17.3341 -17.2957 -17.2957 -17.2772 -17.2772 -15.9859 -15.9859 -15.9634 -15.9634 -15.2653 -15.2653 -14.4196 -14.4196 -14.3945 -14.3945 -5.8265 -5.8265 -5.8210 -5.8210 -5.7992 -5.7992 -5.7944 -5.7944 -3.6760 -3.6760 -3.6694 -3.6694 -3.6273 -3.6273 -3.6184 -3.6184 -3.6047 -3.6047 -3.5981 -3.5981 -2.4702 -2.4702 -0.7423 -0.7423 -0.2022 -0.2022 -0.1433 -0.1433 0.0094 0.0094 0.8211 0.8211 0.9873 0.9873 1.2684 1.2684 1.3801 1.3801 1.4655 1.4655 1.7514 1.7514 1.8088 1.8088 1.8625 1.8625 1.9773 1.9773 2.1014 2.1014 2.1241 2.1241 2.2628 2.2628 2.3616 2.3616 3.1692 3.1692 3.3027 3.3027 8.4735 8.4735 8.6276 8.6276 9.5068 9.5068 10.3658 10.3658 10.8609 10.8609 11.6949 11.6949 11.9198 11.9198 13.5128 13.5128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3650 ev ! total energy = -688.61819111 Ry Harris-Foulkes estimate = -688.61819111 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -292.67057266 Ry hartree contribution = 202.02252008 Ry xc contribution = -170.21745071 Ry ewald contribution = -427.75268781 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Tl2SnF6.save init_run : 2.05s CPU 2.17s WALL ( 1 calls) electrons : 59.54s CPU 60.37s WALL ( 1 calls) Called by init_run: wfcinit : 1.66s CPU 1.70s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 48.76s CPU 49.37s WALL ( 11 calls) sum_band : 9.58s CPU 9.65s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.07s WALL ( 12 calls) newd : 1.10s CPU 1.14s WALL ( 12 calls) mix_rho : 0.04s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.16s WALL ( 437 calls) cegterg : 47.14s CPU 47.61s WALL ( 209 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.92s WALL ( 209 calls) addusdens : 0.91s CPU 0.92s WALL ( 11 calls) Called by *egterg: h_psi : 33.23s CPU 33.59s WALL ( 710 calls) s_psi : 1.86s CPU 1.82s WALL ( 710 calls) g_psi : 0.08s CPU 0.06s WALL ( 482 calls) cdiaghg : 8.20s CPU 8.37s WALL ( 691 calls) cegterg:over : 1.74s CPU 1.72s WALL ( 482 calls) cegterg:upda : 1.15s CPU 1.15s WALL ( 482 calls) cegterg:last : 0.58s CPU 0.59s WALL ( 209 calls) cdiaghg:chol : 0.50s CPU 0.50s WALL ( 691 calls) cdiaghg:inve : 0.32s CPU 0.35s WALL ( 691 calls) cdiaghg:para : 0.62s CPU 0.62s WALL ( 1382 calls) Called by h_psi: h_psi:vloc : 29.21s CPU 29.50s WALL ( 710 calls) h_psi:vnl : 3.91s CPU 3.99s WALL ( 710 calls) add_vuspsi : 1.99s CPU 2.03s WALL ( 710 calls) General routines calbec : 2.72s CPU 2.77s WALL ( 919 calls) fft : 0.16s CPU 0.14s WALL ( 356 calls) ffts : 0.02s CPU 0.03s WALL ( 92 calls) fftw : 33.30s CPU 33.56s WALL ( 233492 calls) interpolate : 0.07s CPU 0.07s WALL ( 92 calls) Parallel routines fft_scatter : 10.28s CPU 10.43s WALL ( 233940 calls) PWSCF : 1m 5.73s CPU 1m 8.74s WALL This run was terminated on: 18: 4:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=