Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:59:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file 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 83 68 19 3007 2257 333 Max 84 69 20 3012 2269 337 Sum 3001 2479 685 108307 81451 12039 bravais-lattice index = 14 lattice parameter (alat) = 11.5825 a.u. unit-cell volume = 1098.7357 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 11.582512 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 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. # 2 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. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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. # 4 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 K 9.00 39.09830 K( 1.00) Tl 13.00 204.38330 Tl( 1.00) Na 9.00 22.98980 Na( 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: 108307 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 81451 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 586, 98) NL pseudopotentials 0.89 Mb ( 293, 200) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3008) G-vector shells 0.00 Mb ( 629) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.51 Mb ( 586, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.60 Mb ( 200, 2, 98) 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 81.95406, renormalised to 82.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 74.6 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 total cpu time spent up to now is 15.1 secs total energy = -623.76233094 Ry Harris-Foulkes estimate = -624.81801245 Ry estimated scf accuracy < 1.37489130 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-03, avg # of iterations = 4.4 total cpu time spent up to now is 24.9 secs total energy = -624.03627497 Ry Harris-Foulkes estimate = -624.90804849 Ry estimated scf accuracy < 1.85818629 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-03, avg # of iterations = 2.0 total cpu time spent up to now is 32.4 secs total energy = -624.42045145 Ry Harris-Foulkes estimate = -624.42295299 Ry estimated scf accuracy < 0.00937614 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 9.0 total cpu time spent up to now is 46.6 secs total energy = -624.42359120 Ry Harris-Foulkes estimate = -624.42364545 Ry estimated scf accuracy < 0.00014962 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 2.9 total cpu time spent up to now is 55.2 secs total energy = -624.42363058 Ry Harris-Foulkes estimate = -624.42362792 Ry estimated scf accuracy < 0.00001149 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 2.2 total cpu time spent up to now is 62.8 secs total energy = -624.42363365 Ry Harris-Foulkes estimate = -624.42363304 Ry estimated scf accuracy < 0.00000174 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-09, avg # of iterations = 2.0 total cpu time spent up to now is 70.7 secs total energy = -624.42363407 Ry Harris-Foulkes estimate = -624.42363409 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-11, avg # of iterations = 3.0 total cpu time spent up to now is 79.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10081 PWs) bands (ev): -44.8000 -44.8000 -24.6310 -24.6310 -24.6150 -24.6150 -18.1807 -18.1807 -17.9803 -17.9803 -17.9354 -17.9354 -17.9354 -17.9354 -17.8487 -17.8487 -17.8487 -17.8487 -16.7218 -16.7218 -16.5565 -16.5565 -16.5565 -16.5565 -8.3514 -8.3514 -8.2737 -8.2737 -8.1032 -8.1032 -8.1032 -8.1032 -8.0075 -8.0075 -8.0075 -8.0075 -7.0596 -7.0596 -7.0596 -7.0596 -5.1321 -5.1321 -5.1321 -5.1321 -4.9994 -4.9994 -2.8383 -2.8383 -0.6235 -0.6235 -0.3616 -0.3616 -0.3616 -0.3616 0.6335 0.6335 0.6335 0.6335 0.7429 0.7429 1.0824 1.0824 1.0824 1.0824 1.1112 1.1112 1.1362 1.1362 1.2090 1.2090 1.2090 1.2090 1.5134 1.5134 1.5445 1.5445 1.5445 1.5445 2.1155 2.1155 2.1155 2.1155 6.0921 6.0921 10.4458 10.4458 10.6572 10.6572 11.1762 11.1762 11.1762 11.1762 11.3066 11.3066 11.3066 11.3066 13.3483 13.5486 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 0.2449 ( 10141 PWs) bands (ev): -44.8000 -44.8000 -24.6291 -24.6291 -24.6163 -24.6163 -18.1954 -18.1954 -17.9887 -17.9887 -17.9655 -17.9655 -17.9281 -17.9281 -17.8259 -17.8259 -17.8154 -17.8154 -16.7279 -16.7279 -16.5657 -16.5657 -16.5604 -16.5604 -8.3357 -8.3357 -8.2748 -8.2748 -8.0887 -8.0887 -8.0776 -8.0776 -8.0112 -8.0112 -8.0042 -8.0042 -7.0658 -7.0658 -7.0632 -7.0632 -5.1371 -5.1371 -5.1361 -5.1361 -5.0019 -5.0019 -2.7479 -2.7479 -0.6352 -0.6352 -0.3717 -0.3717 -0.2822 -0.2822 0.6086 0.6086 0.6547 0.6547 0.7305 0.7305 0.9977 0.9977 1.0373 1.0373 1.0677 1.0677 1.1300 1.1300 1.1501 1.1501 1.1845 1.1845 1.4381 1.4381 1.4604 1.4604 1.4980 1.4980 2.0862 2.0862 2.0885 2.0885 6.4117 6.4117 10.1843 10.1843 10.9872 10.9872 11.3650 11.3650 11.4893 11.4893 11.5466 11.5466 11.5503 11.5503 13.1625 13.1626 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 0.4899 ( 10152 PWs) bands (ev): -44.8000 -44.8000 -24.6247 -24.6247 -24.6197 -24.6197 -18.2158 -18.2158 -18.0078 -18.0078 -17.9964 -17.9964 -17.9047 -17.9047 -17.7981 -17.7981 -17.7795 -17.7795 -16.7382 -16.7382 -16.5801 -16.5801 -16.5668 -16.5668 -8.3052 -8.3052 -8.2820 -8.2820 -8.0573 -8.0573 -8.0292 -8.0292 -8.0249 -8.0249 -8.0041 -8.0041 -7.0766 -7.0766 -7.0690 -7.0690 -5.1454 -5.1454 -5.1425 -5.1425 -5.0056 -5.0056 -2.5791 -2.5791 -0.7638 -0.7638 -0.2802 -0.2802 -0.1315 -0.1315 0.5533 0.5533 0.7196 0.7196 0.7238 0.7238 0.7610 0.7610 0.9189 0.9189 0.9683 0.9683 1.1514 1.1514 1.1740 1.1740 1.2220 1.2220 1.2618 1.2618 1.2736 1.2736 1.3994 1.3994 2.0561 2.0561 2.0629 2.0629 6.9678 6.9678 9.9600 9.9600 11.4113 11.4113 11.6577 11.6577 11.7363 11.7363 12.0728 12.0728 12.1051 12.1051 13.0437 13.0442 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 0.2309-0.0816 ( 10141 PWs) bands (ev): -44.8000 -44.8000 -24.6291 -24.6291 -24.6163 -24.6163 -18.1954 -18.1954 -17.9887 -17.9887 -17.9655 -17.9655 -17.9281 -17.9281 -17.8259 -17.8259 -17.8154 -17.8154 -16.7279 -16.7279 -16.5657 -16.5657 -16.5604 -16.5604 -8.3357 -8.3357 -8.2748 -8.2748 -8.0887 -8.0887 -8.0776 -8.0776 -8.0112 -8.0112 -8.0042 -8.0042 -7.0658 -7.0658 -7.0632 -7.0632 -5.1371 -5.1371 -5.1361 -5.1361 -5.0019 -5.0019 -2.7479 -2.7479 -0.6352 -0.6352 -0.3717 -0.3717 -0.2822 -0.2822 0.6086 0.6086 0.6547 0.6547 0.7305 0.7305 0.9977 0.9977 1.0373 1.0373 1.0677 1.0677 1.1300 1.1300 1.1501 1.1501 1.1845 1.1845 1.4381 1.4381 1.4604 1.4604 1.4980 1.4980 2.0862 2.0862 2.0885 2.0885 6.4117 6.4117 10.1843 10.1843 10.9872 10.9872 11.3650 11.3650 11.4893 11.4893 11.5466 11.5466 11.5503 11.5503 13.1625 13.1625 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 0.1633 ( 10173 PWs) bands (ev): -44.8000 -44.8000 -24.6287 -24.6287 -24.6165 -24.6165 -18.1877 -18.1877 -17.9836 -17.9836 -17.9605 -17.9605 -17.9377 -17.9377 -17.8476 -17.8476 -17.8066 -17.8066 -16.7269 -16.7269 -16.5682 -16.5682 -16.5566 -16.5566 -8.3313 -8.3313 -8.2745 -8.2745 -8.0857 -8.0857 -8.0684 -8.0684 -8.0106 -8.0106 -8.0033 -8.0033 -7.0680 -7.0680 -7.0660 -7.0660 -5.1444 -5.1444 -5.1356 -5.1356 -5.0028 -5.0028 -2.7240 -2.7240 -0.5939 -0.5939 -0.3304 -0.3304 -0.3265 -0.3265 0.5880 0.5880 0.6693 0.6693 0.7395 0.7395 0.9229 0.9229 1.0414 1.0414 1.0771 1.0771 1.1124 1.1124 1.1513 1.1513 1.2036 1.2036 1.3933 1.3933 1.4162 1.4162 1.5317 1.5317 1.9836 1.9836 2.1149 2.1149 6.5040 6.5040 10.1725 10.1725 11.0437 11.0437 11.4471 11.4471 11.5465 11.5465 11.5774 11.5774 11.7322 11.7322 12.8316 12.8316 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 0.4082 ( 10173 PWs) bands (ev): -44.8000 -44.8000 -24.6256 -24.6256 -24.6187 -24.6187 -18.1870 -18.1870 -17.9983 -17.9983 -17.9774 -17.9774 -17.9247 -17.9247 -17.8247 -17.8247 -17.8104 -17.8104 -16.7297 -16.7297 -16.5724 -16.5724 -16.5616 -16.5616 -8.3081 -8.3081 -8.2777 -8.2777 -8.0618 -8.0618 -8.0297 -8.0297 -8.0176 -8.0176 -8.0007 -8.0007 -7.0787 -7.0787 -7.0725 -7.0725 -5.1574 -5.1574 -5.1413 -5.1413 -5.0062 -5.0062 -2.5931 -2.5931 -0.6239 -0.6239 -0.3156 -0.3156 -0.1759 -0.1759 0.5433 0.5433 0.6835 0.6835 0.7352 0.7352 0.7844 0.7844 0.9546 0.9546 1.0266 1.0266 1.1239 1.1239 1.1440 1.1440 1.2028 1.2028 1.2403 1.2403 1.2677 1.2677 1.4739 1.4739 1.8902 1.8902 2.0906 2.0906 6.9532 6.9532 10.1246 10.1246 11.2079 11.2079 11.6372 11.6372 11.9124 11.9124 11.9588 11.9588 12.2686 12.2686 12.6922 12.6922 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 0.2309-0.5715 ( 10175 PWs) bands (ev): -44.8000 -44.8000 -24.6225 -24.6225 -24.6215 -24.6215 -18.1954 -18.1954 -18.0036 -18.0036 -17.9858 -17.9858 -17.9141 -17.9141 -17.8310 -17.8310 -17.7870 -17.7870 -16.7332 -16.7332 -16.5763 -16.5763 -16.5645 -16.5645 -8.2926 -8.2926 -8.2853 -8.2853 -8.0409 -8.0409 -8.0312 -8.0312 -8.0115 -8.0115 -8.0038 -8.0038 -7.0822 -7.0822 -7.0748 -7.0748 -5.1579 -5.1579 -5.1456 -5.1456 -5.0076 -5.0076 -2.5318 -2.5318 -0.6804 -0.6804 -0.2714 -0.2714 -0.1226 -0.1226 0.5428 0.5428 0.6075 0.6075 0.7606 0.7606 0.8152 0.8152 0.8977 0.8977 0.9295 0.9295 1.1187 1.1187 1.1527 1.1527 1.1708 1.1708 1.2211 1.2211 1.3137 1.3137 1.3568 1.3568 1.9194 1.9194 2.0583 2.0583 7.1476 7.1476 10.1869 10.1869 10.9956 10.9956 11.7528 11.7528 12.0631 12.0631 12.3934 12.3934 12.4822 12.4822 12.7405 12.7405 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 0.2309-0.3266 ( 10157 PWs) bands (ev): -44.8000 -44.8000 -24.6266 -24.6266 -24.6180 -24.6180 -18.2002 -18.2002 -18.0032 -18.0032 -17.9586 -17.9586 -17.9386 -17.9386 -17.8268 -17.8268 -17.7874 -17.7874 -16.7323 -16.7323 -16.5747 -16.5747 -16.5612 -16.5612 -8.3161 -8.3161 -8.2770 -8.2770 -8.0687 -8.0687 -8.0460 -8.0460 -8.0162 -8.0162 -8.0018 -8.0018 -7.0737 -7.0737 -7.0692 -7.0692 -5.1453 -5.1453 -5.1425 -5.1425 -5.0048 -5.0048 -2.6358 -2.6358 -0.6463 -0.6463 -0.3575 -0.3575 -0.1879 -0.1879 0.5758 0.5758 0.6845 0.6845 0.7125 0.7125 0.8335 0.8335 0.9818 0.9818 1.0252 1.0252 1.0944 1.0944 1.1643 1.1643 1.2034 1.2034 1.3031 1.3031 1.3693 1.3693 1.4489 1.4489 2.0218 2.0218 2.0534 2.0534 6.7959 6.7959 10.1291 10.1291 11.1039 11.1039 11.5287 11.5287 11.7432 11.7432 11.9322 11.9322 12.0541 12.0541 12.9651 12.9653 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 0.4619-0.1633 ( 10152 PWs) bands (ev): -44.8000 -44.8000 -24.6247 -24.6247 -24.6197 -24.6197 -18.2158 -18.2158 -18.0078 -18.0078 -17.9964 -17.9964 -17.9047 -17.9047 -17.7981 -17.7981 -17.7795 -17.7795 -16.7382 -16.7382 -16.5801 -16.5801 -16.5668 -16.5668 -8.3052 -8.3052 -8.2820 -8.2820 -8.0573 -8.0573 -8.0292 -8.0292 -8.0249 -8.0249 -8.0041 -8.0041 -7.0766 -7.0766 -7.0690 -7.0690 -5.1454 -5.1454 -5.1425 -5.1425 -5.0056 -5.0056 -2.5791 -2.5791 -0.7638 -0.7638 -0.2802 -0.2802 -0.1315 -0.1315 0.5533 0.5533 0.7196 0.7196 0.7238 0.7238 0.7610 0.7610 0.9189 0.9189 0.9683 0.9683 1.1514 1.1514 1.1740 1.1740 1.2220 1.2220 1.2618 1.2618 1.2736 1.2736 1.3994 1.3994 2.0561 2.0561 2.0629 2.0629 6.9678 6.9678 9.9600 9.9600 11.4113 11.4113 11.6577 11.6577 11.7363 11.7363 12.0728 12.0728 12.1051 12.1051 13.0436 13.0439 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 0.0816 ( 10173 PWs) bands (ev): -44.8000 -44.8000 -24.6256 -24.6256 -24.6187 -24.6187 -18.1870 -18.1870 -17.9983 -17.9983 -17.9774 -17.9774 -17.9247 -17.9247 -17.8247 -17.8247 -17.8104 -17.8104 -16.7297 -16.7297 -16.5724 -16.5724 -16.5616 -16.5616 -8.3081 -8.3081 -8.2777 -8.2777 -8.0618 -8.0618 -8.0297 -8.0297 -8.0176 -8.0176 -8.0007 -8.0007 -7.0787 -7.0787 -7.0725 -7.0725 -5.1574 -5.1574 -5.1413 -5.1413 -5.0062 -5.0062 -2.5931 -2.5931 -0.6239 -0.6239 -0.3156 -0.3156 -0.1759 -0.1759 0.5433 0.5433 0.6835 0.6835 0.7352 0.7352 0.7844 0.7844 0.9546 0.9546 1.0266 1.0266 1.1239 1.1239 1.1440 1.1440 1.2028 1.2028 1.2403 1.2403 1.2677 1.2677 1.4739 1.4739 1.8902 1.8902 2.0906 2.0906 6.9532 6.9532 10.1246 10.1246 11.2079 11.2079 11.6372 11.6372 11.9124 11.9124 11.9588 11.9588 12.2685 12.2686 12.6922 12.6923 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 0.3266 ( 10194 PWs) bands (ev): -44.8000 -44.8000 -24.6251 -24.6251 -24.6188 -24.6188 -18.1323 -18.1323 -17.9784 -17.9784 -17.9723 -17.9723 -17.9414 -17.9414 -17.8789 -17.8789 -17.8458 -17.8458 -16.7198 -16.7198 -16.5636 -16.5636 -16.5565 -16.5565 -8.3004 -8.3004 -8.2759 -8.2759 -8.0571 -8.0571 -8.0154 -8.0154 -8.0078 -8.0078 -7.9967 -7.9967 -7.0890 -7.0890 -7.0775 -7.0775 -5.1788 -5.1788 -5.1418 -5.1418 -5.0080 -5.0080 -2.5535 -2.5535 -0.5037 -0.5037 -0.2657 -0.2657 -0.1725 -0.1725 0.4900 0.4900 0.6143 0.6143 0.7920 0.7920 0.8286 0.8286 0.9664 0.9664 1.0776 1.0776 1.1096 1.1096 1.1165 1.1165 1.1169 1.1169 1.1371 1.1371 1.2024 1.2024 1.5226 1.5226 1.6059 1.6059 2.1141 2.1141 7.1331 7.1331 10.1551 10.1551 11.5657 11.5657 11.8139 11.8139 11.9643 11.9643 12.0219 12.0219 12.1279 12.1279 12.9063 12.9063 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 0.4619-0.6532 ( 10173 PWs) bands (ev): -44.8000 -44.8000 -24.6234 -24.6234 -24.6202 -24.6202 -18.1432 -18.1432 -17.9804 -17.9804 -17.9560 -17.9560 -17.9390 -17.9390 -17.9078 -17.9078 -17.8195 -17.8195 -16.7218 -16.7218 -16.5637 -16.5637 -16.5605 -16.5605 -8.2916 -8.2916 -8.2795 -8.2795 -8.0449 -8.0449 -8.0215 -8.0215 -8.0000 -8.0000 -7.9970 -7.9970 -7.0907 -7.0907 -7.0793 -7.0793 -5.1790 -5.1790 -5.1444 -5.1444 -5.0090 -5.0090 -2.5164 -2.5164 -0.5195 -0.5195 -0.2581 -0.2581 -0.1424 -0.1424 0.4958 0.4958 0.5622 0.5622 0.8519 0.8519 0.8604 0.8604 0.8826 0.8826 0.9935 0.9935 1.0635 1.0635 1.0905 1.0905 1.1136 1.1136 1.1601 1.1601 1.2304 1.2304 1.4685 1.4685 1.6546 1.6546 2.0898 2.0898 7.2492 7.2492 10.3586 10.3586 11.0616 11.0616 11.8970 11.8970 11.9434 11.9434 12.1740 12.1741 12.5621 12.5621 13.1419 13.2043 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 0.4619-0.4082 ( 10175 PWs) bands (ev): -44.8000 -44.8000 -24.6225 -24.6225 -24.6215 -24.6215 -18.1954 -18.1954 -18.0036 -18.0036 -17.9858 -17.9858 -17.9141 -17.9141 -17.8310 -17.8310 -17.7870 -17.7870 -16.7332 -16.7332 -16.5763 -16.5763 -16.5645 -16.5645 -8.2926 -8.2926 -8.2853 -8.2853 -8.0409 -8.0409 -8.0312 -8.0312 -8.0115 -8.0115 -8.0038 -8.0038 -7.0822 -7.0822 -7.0748 -7.0748 -5.1579 -5.1579 -5.1456 -5.1456 -5.0076 -5.0076 -2.5318 -2.5318 -0.6804 -0.6804 -0.2714 -0.2714 -0.1226 -0.1226 0.5428 0.5428 0.6075 0.6075 0.7606 0.7606 0.8152 0.8152 0.8977 0.8977 0.9295 0.9295 1.1187 1.1187 1.1527 1.1527 1.1708 1.1708 1.2211 1.2211 1.3137 1.3137 1.3568 1.3568 1.9194 1.9194 2.0583 2.0583 7.1476 7.1476 10.1869 10.1869 10.9956 10.9956 11.7528 11.7528 12.0631 12.0631 12.3934 12.3934 12.4822 12.4822 12.7404 12.7406 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 0.3464-0.2449 ( 10173 PWs) bands (ev): -44.8000 -44.8000 -24.6256 -24.6256 -24.6187 -24.6187 -18.1870 -18.1870 -17.9983 -17.9983 -17.9774 -17.9774 -17.9247 -17.9247 -17.8247 -17.8247 -17.8104 -17.8104 -16.7297 -16.7297 -16.5724 -16.5724 -16.5616 -16.5616 -8.3081 -8.3081 -8.2777 -8.2777 -8.0618 -8.0618 -8.0297 -8.0297 -8.0176 -8.0176 -8.0007 -8.0007 -7.0787 -7.0787 -7.0725 -7.0725 -5.1574 -5.1574 -5.1413 -5.1413 -5.0062 -5.0062 -2.5931 -2.5931 -0.6239 -0.6239 -0.3156 -0.3156 -0.1759 -0.1759 0.5433 0.5433 0.6835 0.6835 0.7352 0.7352 0.7844 0.7844 0.9546 0.9546 1.0266 1.0266 1.1239 1.1239 1.1440 1.1440 1.2028 1.2028 1.2403 1.2403 1.2677 1.2677 1.4739 1.4739 1.8902 1.8902 2.0906 2.0906 6.9532 6.9532 10.1246 10.1246 11.2079 11.2079 11.6372 11.6372 11.9124 11.9124 11.9588 11.9588 12.2686 12.2686 12.6922 12.6923 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 ( 10157 PWs) bands (ev): -44.8000 -44.8000 -24.6266 -24.6266 -24.6180 -24.6180 -18.2002 -18.2002 -18.0032 -18.0032 -17.9586 -17.9586 -17.9386 -17.9386 -17.8268 -17.8268 -17.7874 -17.7874 -16.7323 -16.7323 -16.5747 -16.5747 -16.5612 -16.5612 -8.3161 -8.3161 -8.2770 -8.2770 -8.0687 -8.0687 -8.0460 -8.0460 -8.0162 -8.0162 -8.0018 -8.0018 -7.0737 -7.0737 -7.0692 -7.0692 -5.1453 -5.1453 -5.1425 -5.1425 -5.0048 -5.0048 -2.6358 -2.6358 -0.6463 -0.6463 -0.3575 -0.3575 -0.1879 -0.1879 0.5758 0.5758 0.6845 0.6845 0.7125 0.7125 0.8335 0.8335 0.9818 0.9818 1.0252 1.0252 1.0944 1.0944 1.1643 1.1643 1.2034 1.2034 1.3031 1.3031 1.3693 1.3693 1.4489 1.4489 2.0218 2.0218 2.0534 2.0534 6.7959 6.7959 10.1291 10.1291 11.1039 11.1039 11.5287 11.5287 11.7432 11.7432 11.9322 11.9322 12.0541 12.0542 12.9651 12.9651 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 0.3464-0.7348 ( 10194 PWs) bands (ev): -44.8000 -44.8000 -24.6232 -24.6232 -24.6206 -24.6206 -18.1667 -18.1667 -17.9885 -17.9885 -17.9598 -17.9598 -17.9402 -17.9402 -17.8789 -17.8789 -17.8008 -17.8008 -16.7263 -16.7263 -16.5699 -16.5699 -16.5606 -16.5606 -8.2924 -8.2924 -8.2810 -8.2810 -8.0429 -8.0429 -8.0250 -8.0250 -8.0062 -8.0062 -7.9988 -7.9988 -7.0871 -7.0871 -7.0780 -7.0780 -5.1707 -5.1707 -5.1451 -5.1451 -5.0086 -5.0086 -2.5230 -2.5230 -0.5583 -0.5583 -0.2842 -0.2842 -0.1472 -0.1472 0.5232 0.5232 0.5727 0.5727 0.8008 0.8008 0.8341 0.8341 0.9031 0.9031 0.9700 0.9700 1.0878 1.0878 1.1154 1.1154 1.1247 1.1247 1.1774 1.1774 1.2945 1.2945 1.4202 1.4202 1.7673 1.7673 2.0696 2.0696 7.2069 7.2069 10.3886 10.3886 10.9876 10.9876 11.5347 11.5347 12.1291 12.1291 12.3662 12.3662 12.5275 12.5275 12.9999 13.0000 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 0.0816 ( 10175 PWs) bands (ev): -44.8000 -44.8000 -24.6225 -24.6225 -24.6215 -24.6215 -18.1954 -18.1954 -18.0036 -18.0036 -17.9858 -17.9858 -17.9141 -17.9141 -17.8310 -17.8310 -17.7870 -17.7870 -16.7332 -16.7332 -16.5763 -16.5763 -16.5645 -16.5645 -8.2926 -8.2926 -8.2853 -8.2853 -8.0409 -8.0409 -8.0312 -8.0312 -8.0115 -8.0115 -8.0038 -8.0038 -7.0822 -7.0822 -7.0748 -7.0748 -5.1579 -5.1579 -5.1456 -5.1456 -5.0076 -5.0076 -2.5318 -2.5318 -0.6804 -0.6804 -0.2714 -0.2714 -0.1226 -0.1226 0.5428 0.5428 0.6075 0.6075 0.7606 0.7606 0.8152 0.8152 0.8977 0.8977 0.9295 0.9295 1.1187 1.1187 1.1527 1.1527 1.1708 1.1708 1.2211 1.2211 1.3137 1.3137 1.3568 1.3568 1.9194 1.9194 2.0583 2.0583 7.1476 7.1476 10.1869 10.1869 10.9956 10.9956 11.7528 11.7528 12.0631 12.0631 12.3934 12.3934 12.4822 12.4822 12.7404 12.7405 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 0.5715 ( 10194 PWs) bands (ev): -44.8000 -44.8000 -24.6232 -24.6232 -24.6206 -24.6206 -18.1667 -18.1667 -17.9885 -17.9885 -17.9598 -17.9598 -17.9402 -17.9402 -17.8789 -17.8789 -17.8008 -17.8008 -16.7263 -16.7263 -16.5699 -16.5699 -16.5606 -16.5606 -8.2924 -8.2924 -8.2810 -8.2810 -8.0429 -8.0429 -8.0250 -8.0250 -8.0062 -8.0062 -7.9988 -7.9988 -7.0871 -7.0871 -7.0780 -7.0780 -5.1707 -5.1707 -5.1451 -5.1451 -5.0086 -5.0086 -2.5230 -2.5230 -0.5583 -0.5583 -0.2842 -0.2842 -0.1472 -0.1472 0.5232 0.5232 0.5727 0.5727 0.8008 0.8008 0.8341 0.8341 0.9031 0.9031 0.9700 0.9700 1.0878 1.0878 1.1154 1.1154 1.1247 1.1247 1.1774 1.1774 1.2945 1.2945 1.4202 1.4202 1.7673 1.7673 2.0696 2.0696 7.2069 7.2069 10.3886 10.3886 10.9876 10.9876 11.5347 11.5347 12.1291 12.1291 12.3662 12.3662 12.5275 12.5275 12.9999 13.0000 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 = 0.2000-0.5774-0.4082 ( 10173 PWs) bands (ev): -44.8000 -44.8000 -24.6234 -24.6234 -24.6202 -24.6202 -18.1432 -18.1432 -17.9804 -17.9804 -17.9560 -17.9560 -17.9390 -17.9390 -17.9078 -17.9078 -17.8195 -17.8195 -16.7218 -16.7218 -16.5637 -16.5637 -16.5605 -16.5605 -8.2916 -8.2916 -8.2795 -8.2795 -8.0449 -8.0449 -8.0215 -8.0215 -8.0000 -8.0000 -7.9970 -7.9970 -7.0907 -7.0907 -7.0793 -7.0793 -5.1790 -5.1790 -5.1444 -5.1444 -5.0090 -5.0090 -2.5164 -2.5164 -0.5195 -0.5195 -0.2581 -0.2581 -0.1424 -0.1424 0.4958 0.4958 0.5622 0.5622 0.8519 0.8519 0.8604 0.8604 0.8826 0.8826 0.9935 0.9935 1.0635 1.0635 1.0905 1.0905 1.1136 1.1136 1.1601 1.1601 1.2304 1.2304 1.4685 1.4685 1.6546 1.6546 2.0898 2.0898 7.2492 7.2492 10.3586 10.3586 11.0616 11.0616 11.8970 11.8970 11.9434 11.9434 12.1740 12.1740 12.5621 12.5621 13.1418 13.1418 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 2.6252 ev ! total energy = -624.42363409 Ry Harris-Foulkes estimate = -624.42363409 Ry estimated scf accuracy < 7.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -310.52604615 Ry hartree contribution = 200.46724177 Ry xc contribution = -127.69406503 Ry ewald contribution = -386.67076468 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file K2NaTlF6.save init_run : 2.83s CPU 2.92s WALL ( 1 calls) electrons : 73.06s CPU 73.99s WALL ( 1 calls) Called by init_run: wfcinit : 2.42s CPU 2.44s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 63.14s CPU 63.89s WALL ( 8 calls) sum_band : 9.00s CPU 9.12s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.06s WALL ( 9 calls) newd : 0.86s CPU 0.89s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.21s WALL ( 323 calls) cegterg : 61.16s CPU 61.67s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.68s CPU 0.69s WALL ( 152 calls) addusdens : 0.68s CPU 0.70s WALL ( 8 calls) Called by *egterg: h_psi : 39.58s CPU 39.92s WALL ( 791 calls) s_psi : 2.38s CPU 2.39s WALL ( 791 calls) g_psi : 0.06s CPU 0.09s WALL ( 620 calls) cdiaghg : 13.03s CPU 13.23s WALL ( 772 calls) cegterg:over : 2.76s CPU 2.81s WALL ( 620 calls) cegterg:upda : 2.42s CPU 2.41s WALL ( 620 calls) cegterg:last : 0.80s CPU 0.79s WALL ( 152 calls) cdiaghg:chol : 0.74s CPU 0.80s WALL ( 772 calls) cdiaghg:inve : 0.62s CPU 0.58s WALL ( 772 calls) cdiaghg:para : 1.08s CPU 1.06s WALL ( 1544 calls) Called by h_psi: h_psi:vloc : 34.66s CPU 34.97s WALL ( 791 calls) h_psi:vnl : 4.76s CPU 4.80s WALL ( 791 calls) add_vuspsi : 2.41s CPU 2.37s WALL ( 791 calls) General routines calbec : 3.17s CPU 3.24s WALL ( 943 calls) fft : 0.08s CPU 0.11s WALL ( 263 calls) ffts : 0.05s CPU 0.02s WALL ( 68 calls) fftw : 38.62s CPU 38.93s WALL ( 197372 calls) interpolate : 0.06s CPU 0.06s WALL ( 68 calls) Parallel routines fft_scatter : 11.88s CPU 12.08s WALL ( 197703 calls) PWSCF : 1m21.16s CPU 1m24.58s WALL This run was terminated on: 18: 1:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=