Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:33:20 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 band group 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 129 81 22 7695 3842 550 Max 130 82 23 7699 3863 555 Sum 4655 2927 799 277083 138757 19887 bravais-lattice index = 14 lattice parameter (alat) = 11.7994 a.u. unit-cell volume = 2906.5175 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 200.00 number of Kohn-Sham states= 240 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)= 11.799449 celldm(2)= 1.321589 celldm(3)= 1.338725 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.321589 0.000000 ) a(3) = ( 0.000000 0.000000 1.338725 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.756665 -0.000000 ) b(3) = ( 0.000000 0.000000 0.746979 ) 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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) Rb 9.00 85.46780 Rb( 1.00) F 7.00 18.99840 F( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6693626 ) isym = 3 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6607944 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6693626 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6607944 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2489931), wk = 0.0555556 k( 3) = ( 0.0000000 0.2522217 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2522217 0.2489931), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2489931), wk = 0.1111111 k( 7) = ( 0.2500000 0.2522217 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2522217 0.2489931), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2489931), wk = 0.0555556 k( 11) = ( -0.5000000 0.2522217 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2522217 0.2489931), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 5) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 277083 G-vectors FFT dimensions: ( 72, 90, 90) Smooth grid: 138757 G-vectors FFT dimensions: ( 54, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.58 Mb ( 978, 240) NL pseudopotentials 3.70 Mb ( 489, 496) Each V/rho on FFT grid 0.30 Mb ( 19440) Each G-vector array 0.06 Mb ( 7699) G-vector shells 0.03 Mb ( 3779) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 14.33 Mb ( 978, 960) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 3.63 Mb ( 496, 2, 240) Arrays for rho mixing 2.37 Mb ( 19440, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 199.90068, renormalised to 200.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 11.5 secs per-process dynamical memory: 6.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 40.7 secs total energy = -1481.25682908 Ry Harris-Foulkes estimate = -1484.14323048 Ry estimated scf accuracy < 3.73961966 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-03, avg # of iterations = 3.1 total cpu time spent up to now is 67.1 secs total energy = -1481.90511409 Ry Harris-Foulkes estimate = -1484.44389677 Ry estimated scf accuracy < 5.47572341 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-03, avg # of iterations = 3.0 total cpu time spent up to now is 90.8 secs total energy = -1482.58708833 Ry Harris-Foulkes estimate = -1483.28488319 Ry estimated scf accuracy < 29.17909209 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-03, avg # of iterations = 2.0 total cpu time spent up to now is 109.4 secs total energy = -1483.03512928 Ry Harris-Foulkes estimate = -1483.09526640 Ry estimated scf accuracy < 0.51539148 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 2.4 total cpu time spent up to now is 128.8 secs total energy = -1483.04340209 Ry Harris-Foulkes estimate = -1483.08160612 Ry estimated scf accuracy < 0.17183964 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-05, avg # of iterations = 5.7 total cpu time spent up to now is 161.2 secs total energy = -1482.80248212 Ry Harris-Foulkes estimate = -1483.22651223 Ry estimated scf accuracy < 18.59071814 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-05, avg # of iterations = 3.0 total cpu time spent up to now is 186.3 secs total energy = -1483.06852364 Ry Harris-Foulkes estimate = -1483.06925746 Ry estimated scf accuracy < 0.04041190 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 2.0 total cpu time spent up to now is 204.2 secs total energy = -1483.06841166 Ry Harris-Foulkes estimate = -1483.06920691 Ry estimated scf accuracy < 0.02729348 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 2.0 total cpu time spent up to now is 222.5 secs total energy = -1483.06871293 Ry Harris-Foulkes estimate = -1483.06886189 Ry estimated scf accuracy < 0.00853633 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-06, avg # of iterations = 1.7 total cpu time spent up to now is 240.3 secs total energy = -1483.06866537 Ry Harris-Foulkes estimate = -1483.06875706 Ry estimated scf accuracy < 0.00366401 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.83E-06, avg # of iterations = 6.4 total cpu time spent up to now is 264.6 secs total energy = -1483.06868263 Ry Harris-Foulkes estimate = -1483.06869606 Ry estimated scf accuracy < 0.00049624 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-07, avg # of iterations = 2.3 total cpu time spent up to now is 283.0 secs total energy = -1483.06868560 Ry Harris-Foulkes estimate = -1483.06868754 Ry estimated scf accuracy < 0.00004898 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-08, avg # of iterations = 2.0 total cpu time spent up to now is 301.1 secs total energy = -1483.06868657 Ry Harris-Foulkes estimate = -1483.06868659 Ry estimated scf accuracy < 0.00000022 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 2.8 total cpu time spent up to now is 321.8 secs total energy = -1483.06868660 Ry Harris-Foulkes estimate = -1483.06868660 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-12, avg # of iterations = 2.0 total cpu time spent up to now is 340.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17315 PWs) bands (ev): -20.4810 -20.4810 -20.4432 -20.4432 -20.4391 -20.4391 -20.4216 -20.4216 -18.5976 -18.5976 -18.5753 -18.5753 -18.4238 -18.4238 -18.4182 -18.4182 -18.2186 -18.2186 -18.1269 -18.1269 -18.0826 -18.0826 -18.0600 -18.0600 -18.0173 -18.0173 -18.0112 -18.0112 -17.9719 -17.9719 -17.9677 -17.9677 -17.7476 -17.7476 -17.7454 -17.7454 -17.6876 -17.6876 -17.6797 -17.6797 -7.4329 -7.4329 -7.4040 -7.4040 -7.3176 -7.3176 -7.3052 -7.3052 -7.1397 -7.1397 -7.1076 -7.1076 -7.0596 -7.0596 -6.9767 -6.9767 -5.6214 -5.6214 -5.6148 -5.6148 -5.5067 -5.5067 -5.4668 -5.4668 -5.3192 -5.3192 -5.2902 -5.2902 -5.2324 -5.2324 -5.2308 -5.2308 -5.1801 -5.1801 -5.1396 -5.1396 -5.1012 -5.1012 -5.0495 -5.0495 -5.0274 -5.0274 -4.9749 -4.9749 -4.9683 -4.9683 -4.7881 -4.7881 -4.4613 -4.4613 -4.3804 -4.3804 -4.3570 -4.3570 -4.2962 -4.2962 -4.2662 -4.2662 -4.2374 -4.2374 -4.1934 -4.1934 -4.1921 -4.1921 -3.0760 -3.0760 -2.2135 -2.2135 -2.1627 -2.1627 -1.5982 -1.5982 -1.0523 -1.0523 -0.8774 -0.8774 -0.7232 -0.7232 -0.3444 -0.3444 -0.2738 -0.2738 -0.0885 -0.0885 0.0950 0.0950 0.1282 0.1282 0.2068 0.2068 0.4123 0.4123 0.4962 0.4962 0.5709 0.5709 0.6587 0.6587 0.6691 0.6691 0.8381 0.8381 0.8550 0.8550 0.8969 0.8969 0.9041 0.9041 0.9313 0.9313 0.9505 0.9505 1.0408 1.0408 1.0643 1.0643 1.0812 1.0812 1.1169 1.1169 1.1335 1.1335 1.1686 1.1686 1.1821 1.1821 1.2412 1.2412 1.2574 1.2574 1.3268 1.3268 1.4276 1.4276 1.4643 1.4643 1.5048 1.5048 1.5607 1.5607 1.6044 1.6044 1.6270 1.6270 1.7057 1.7057 1.7075 1.7075 1.7257 1.7257 1.8196 1.8196 1.9624 1.9624 2.1943 2.1943 2.2633 2.2633 2.2932 2.2932 5.5061 5.5061 7.0964 7.0964 7.1263 7.1263 8.1313 8.1313 9.8752 9.8752 10.1214 10.1214 10.6843 10.6843 11.0103 11.0103 11.3358 11.3358 11.4695 11.4695 11.7529 11.7529 12.0039 12.0039 12.2743 12.2743 12.3400 12.3400 12.5149 12.5149 12.5289 12.5289 12.6122 12.6122 12.8676 12.8676 13.1196 13.1196 13.1945 13.1947 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2490 ( 17344 PWs) bands (ev): -20.4716 -20.4716 -20.4527 -20.4527 -20.4347 -20.4347 -20.4260 -20.4260 -18.5594 -18.5594 -18.5394 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0.4065 0.4948 0.4948 0.7166 0.7166 0.7455 0.7455 0.8200 0.8200 0.8508 0.8508 0.8686 0.8686 0.9159 0.9159 0.9355 0.9355 0.9462 0.9462 0.9786 0.9786 1.0336 1.0336 1.0794 1.0794 1.0927 1.0927 1.1431 1.1431 1.1636 1.1636 1.2118 1.2118 1.2577 1.2577 1.2831 1.2831 1.2934 1.2934 1.3876 1.3876 1.4118 1.4118 1.5006 1.5006 1.5476 1.5476 1.6087 1.6087 1.6183 1.6183 1.7104 1.7104 1.7203 1.7203 1.7640 1.7640 1.8505 1.8505 1.8750 1.8750 2.0335 2.0335 2.2615 2.2615 2.2728 2.2728 5.8485 5.8485 6.6257 6.6257 7.2799 7.2799 7.7687 7.7687 10.2343 10.2343 10.3400 10.3400 10.6461 10.6461 10.8906 10.8906 11.3632 11.3632 11.4604 11.4604 11.5231 11.5231 11.8677 11.8677 12.3522 12.3522 12.5148 12.5148 12.5680 12.5680 12.6678 12.6678 12.7488 12.7489 12.9339 12.9339 13.1229 13.1230 13.2970 13.2974 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2522-0.0000 ( 17343 PWs) bands (ev): -20.4711 -20.4711 -20.4503 -20.4503 -20.4374 -20.4374 -20.4264 -20.4264 -18.5922 -18.5905 -18.5811 -18.5795 -18.4227 -18.4223 -18.4199 -18.4195 -18.1869 -18.1848 -18.1198 -18.1163 -18.1098 -18.1055 -18.0761 -18.0717 -18.0104 -18.0084 -18.0053 -18.0024 -17.9886 -17.9855 -17.9854 -17.9827 -17.7319 -17.7306 -17.7256 -17.7235 -17.7014 -17.7008 -17.6932 -17.6922 -7.4245 -7.4093 -7.4065 -7.4007 -7.2652 -7.2602 -7.2478 -7.2385 -7.1619 -7.1572 -7.1569 -7.1320 -7.0789 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1.7068 1.7262 1.7325 1.7418 1.7761 1.7824 1.8307 1.8523 2.0412 2.0608 2.1974 2.2010 2.2167 2.2268 5.8410 5.8493 6.6020 6.6141 7.2925 7.3132 7.7664 7.7912 10.0471 10.0482 10.3597 10.3600 10.7117 10.8109 11.1304 11.2027 11.6536 11.6597 11.7481 11.8436 11.8803 11.8994 12.1021 12.1875 12.1985 12.2439 12.2680 12.3399 12.4733 12.5376 12.6171 12.6521 12.7152 12.7209 12.8832 12.8886 12.9865 13.0500 13.1130 13.2237 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 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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 0.2522 0.2490 ( 17375 PWs) bands (ev): -20.4627 -20.4627 -20.4459 -20.4459 -20.4444 -20.4444 -20.4324 -20.4324 -18.5544 -18.5530 -18.5444 -18.5430 -18.4703 -18.4694 -18.4659 -18.4650 -18.1612 -18.1583 -18.1250 -18.1208 -18.1055 -18.1020 -18.0848 -18.0806 -18.0091 -18.0069 -18.0066 -18.0039 -17.9880 -17.9864 -17.9850 -17.9836 -17.7294 -17.7288 -17.7262 -17.7252 -17.6992 -17.6990 -17.6952 -17.6946 -7.3376 -7.3198 -7.3168 -7.3141 -7.2645 -7.2583 -7.2476 -7.2370 -7.1850 -7.1841 -7.1656 -7.1480 -7.1358 -7.1046 -7.0992 -7.0590 -5.5116 -5.5018 -5.4999 -5.4952 -5.4305 -5.4122 -5.4065 -5.3702 -5.3600 -5.3210 -5.2924 -5.2772 -5.2525 -5.2468 -5.2214 -5.1945 -5.1883 -5.1742 -5.1675 -5.1473 -5.1417 -5.1106 -5.0931 -5.0922 -5.0773 -5.0771 -5.0562 -5.0404 -5.0356 -5.0305 -5.0178 -4.9651 -4.4058 -4.3819 -4.3637 -4.3515 -4.3436 -4.3288 -4.3150 -4.3079 -4.2939 -4.2845 -4.2720 -4.2612 -4.2418 -4.2319 -4.2310 -4.2072 -2.8608 -2.8499 -2.5279 -2.5278 -2.4963 -2.4826 -2.2422 -2.2403 -0.5605 -0.4923 -0.4200 -0.4030 -0.3134 -0.2722 -0.2367 -0.1852 -0.0451 -0.0443 0.0076 0.0325 0.0988 0.1242 0.1274 0.1522 0.2123 0.2218 0.3089 0.3336 0.3732 0.4005 0.4806 0.5126 0.6713 0.6918 0.6983 0.7196 0.7512 0.7706 0.7966 0.8107 0.9065 0.9165 0.9244 0.9269 0.9750 0.9871 0.9901 1.0024 1.0410 1.0562 1.0724 1.0908 1.0958 1.1016 1.1050 1.1072 1.1577 1.1716 1.1898 1.1931 1.2031 1.2137 1.2361 1.2534 1.2767 1.2805 1.2918 1.3057 1.3438 1.3564 1.4088 1.4179 1.4632 1.4702 1.5265 1.5481 1.5963 1.6069 1.6161 1.6338 1.7180 1.7270 1.7354 1.7385 1.7465 1.7508 1.7671 1.7671 1.8819 1.8957 2.0422 2.0570 2.0729 2.0854 2.1379 2.1540 6.1338 6.1444 6.8158 6.8289 6.8312 6.8488 7.3713 7.3921 10.4296 10.4359 10.6302 10.6815 10.8254 10.9250 10.9874 11.0598 11.4649 11.6116 11.7313 11.7316 11.8040 11.8475 11.8801 11.9735 12.2528 12.3330 12.3863 12.3929 12.4814 12.5339 12.6346 12.6438 12.7174 12.7289 12.8509 12.8597 12.8820 12.9364 12.9890 12.9996 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 17329 PWs) bands (ev): -20.4789 -20.4789 -20.4429 -20.4429 -20.4390 -20.4390 -20.4212 -20.4212 -18.6045 -18.6042 -18.5732 -18.5730 -18.4214 -18.4213 -18.4202 -18.4202 -18.2015 -18.2012 -18.1257 -18.1254 -18.0637 -18.0623 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0.8896 0.9119 0.9183 0.9420 0.9680 0.9861 0.9920 1.0377 1.0542 1.0547 1.0715 1.0821 1.0871 1.0936 1.1223 1.1471 1.1670 1.1715 1.1820 1.2450 1.2505 1.2601 1.2734 1.3072 1.3155 1.3967 1.4100 1.4802 1.4856 1.5257 1.5307 1.5464 1.5472 1.6260 1.6345 1.6593 1.6842 1.6952 1.7191 1.7694 1.7707 1.7981 1.8165 1.8400 1.8485 1.9641 1.9669 2.2206 2.2217 2.2707 2.2782 2.3197 2.3245 5.7845 5.7881 7.1155 7.1208 7.1651 7.1725 8.1708 8.1724 10.0699 10.0864 10.1543 10.1646 10.3964 10.4140 10.6740 10.6828 11.2621 11.3150 11.4459 11.4804 11.9282 11.9489 12.0021 12.1467 12.2415 12.2876 12.3238 12.4191 12.4311 12.4479 12.4750 12.5498 12.5869 12.6380 12.8020 12.9157 12.9556 13.0607 13.4081 13.4317 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2490 ( 17360 PWs) bands (ev): -20.4700 -20.4700 -20.4520 -20.4520 -20.4346 -20.4346 -20.4257 -20.4257 -18.5647 -18.5646 -18.5372 -18.5371 -18.4752 -18.4751 -18.4613 -18.4612 -18.1743 -18.1737 -18.1388 -18.1385 -18.0582 -18.0571 -18.0501 -18.0492 -18.0127 -18.0126 -18.0117 -18.0111 -17.9715 -17.9707 -17.9687 -17.9685 -17.7598 -17.7598 -17.7570 -17.7568 -17.7057 -17.7056 -17.7014 -17.7013 -7.3627 -7.3599 -7.3251 -7.3190 -7.3105 -7.3061 -7.2826 -7.2761 -7.1776 -7.1743 -7.1582 -7.1575 -7.0654 -7.0645 -7.0205 -7.0203 -5.5303 -5.5141 -5.5100 -5.4933 -5.4830 -5.4685 -5.4578 -5.4536 -5.3612 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2.2938 6.0587 6.0633 6.7219 6.7258 7.3087 7.3093 7.8062 7.8077 10.3115 10.3197 10.4500 10.4505 10.5199 10.5429 10.7187 10.7215 11.2593 11.2920 11.3447 11.3698 11.4975 11.5407 11.7084 11.7355 12.2874 12.3044 12.3557 12.4036 12.5501 12.5660 12.7589 12.7940 12.8457 12.8457 12.9119 12.9258 13.1103 13.2091 13.3811 13.3851 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 k = 0.2500 0.2522-0.0000 ( 17356 PWs) bands (ev): -20.4694 -20.4694 -20.4496 -20.4496 -20.4371 -20.4371 -20.4261 -20.4261 -18.5966 -18.5948 -18.5810 -18.5792 -18.4213 -18.4210 -18.4207 -18.4204 -18.1692 -18.1670 -18.1083 -18.1037 -18.0986 -18.0951 -18.0660 -18.0608 -18.0083 -18.0059 -18.0046 -18.0014 -17.9887 -17.9868 -17.9852 -17.9803 -17.7467 -17.7448 -17.7389 -17.7363 -17.7197 -17.7186 -17.7107 -17.7093 -7.4247 -7.4090 -7.4043 -7.3963 -7.2616 -7.2544 -7.2443 -7.2326 -7.1573 -7.1563 -7.1524 -7.1313 -7.0781 -7.0572 -7.0409 -7.0046 -5.6248 -5.6185 -5.6066 -5.6008 -5.4203 -5.4058 -5.3887 -5.3653 -5.3372 -5.3198 -5.2914 -5.2771 -5.2608 -5.2494 -5.2117 -5.1922 -5.1716 -5.1586 -5.1394 -5.1250 -5.1008 -5.0963 -5.0880 -5.0769 -5.0679 -5.0369 -5.0202 -5.0042 -4.9770 -4.9554 -4.9267 -4.8530 -4.4110 -4.3958 -4.3763 -4.3526 -4.3489 -4.3382 -4.3252 -4.3121 -4.2941 -4.2894 -4.2763 -4.2632 -4.2232 -4.2189 -4.2134 -4.2042 -2.9553 -2.9447 -2.5610 -2.5460 -2.1383 -2.1228 -1.8856 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10.4747 10.6329 10.6329 11.2134 11.2134 11.3753 11.3753 11.9150 11.9150 12.0716 12.0716 12.1849 12.1849 12.3267 12.3268 12.5167 12.5167 12.6472 12.6472 12.7826 12.7827 12.8725 12.8726 12.9400 12.9401 12.9587 12.9588 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2522 0.0000 ( 17350 PWs) bands (ev): -20.4677 -20.4677 -20.4489 -20.4489 -20.4368 -20.4368 -20.4258 -20.4258 -18.6009 -18.5990 -18.5809 -18.5790 -18.4219 -18.4216 -18.4197 -18.4195 -18.1492 -18.1467 -18.1035 -18.0983 -18.0784 -18.0743 -18.0560 -18.0502 -18.0098 -18.0073 -17.9995 -17.9962 -17.9929 -17.9911 -17.9814 -17.9759 -17.7629 -17.7607 -17.7514 -17.7489 -17.7407 -17.7391 -17.7292 -17.7276 -7.4249 -7.4067 -7.4023 -7.3940 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1.4267 1.4955 1.5138 1.5360 1.5425 1.6880 1.6905 1.6996 1.7215 1.7230 1.7310 1.7648 1.7791 1.8125 1.8128 1.8346 1.8381 1.9312 1.9386 2.0803 2.1021 2.2655 2.2750 2.2937 2.3080 6.2841 6.2923 6.7884 6.7993 7.3867 7.4048 7.8606 7.8819 10.1339 10.1360 10.4132 10.4263 10.6373 10.6677 10.9319 11.0321 11.3565 11.3724 11.6520 11.6532 11.7302 11.7683 11.8363 11.9816 12.0560 12.1104 12.1357 12.1844 12.4703 12.5635 12.5666 12.6094 12.6865 12.6865 12.8057 12.8297 12.9117 12.9220 12.9325 12.9486 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2522 0.2490 ( 17364 PWs) bands (ev): -20.4600 -20.4600 -20.4446 -20.4446 -20.4432 -20.4432 -20.4316 -20.4316 -18.5608 -18.5592 -18.5433 -18.5417 -18.4726 -18.4718 -18.4633 -18.4624 -18.1329 -18.1294 -18.1113 -18.1065 -18.0704 -18.0655 -18.0596 -18.0539 -18.0072 -18.0045 -18.0019 -17.9988 -17.9906 -17.9876 -17.9847 -17.9800 -17.7591 -17.7580 -17.7532 -17.7520 -17.7372 -17.7365 -17.7315 -17.7306 -7.3385 -7.3162 -7.3127 -7.3070 -7.2571 -7.2469 -7.2379 -7.2291 -7.1774 -7.1763 -7.1631 -7.1454 -7.1323 -7.1036 -7.0979 -7.0572 -5.5155 -5.4972 -5.4952 -5.4850 -5.4030 -5.3810 -5.3808 -5.3481 -5.3422 -5.3166 -5.3162 -5.2758 -5.2697 -5.2319 -5.2287 -5.1973 -5.1831 -5.1823 -5.1580 -5.1541 -5.1333 -5.1216 -5.0902 -5.0816 -5.0796 -5.0543 -5.0490 -5.0323 -5.0279 -5.0133 -4.9954 -4.9736 -4.3829 -4.3790 -4.3705 -4.3690 -4.3312 -4.3254 -4.3132 -4.3003 -4.2905 -4.2872 -4.2831 -4.2729 -4.2534 -4.2513 -4.2409 -4.2305 -2.8556 -2.8514 -2.5096 -2.5055 -2.4807 -2.4726 -2.1943 -2.1895 -0.5773 -0.5070 -0.4361 -0.4345 -0.3326 -0.3223 -0.2712 -0.2455 -0.1526 -0.1237 -0.1093 -0.0554 -0.0171 0.0130 0.1213 0.1463 0.1941 0.2104 0.3299 0.3420 0.4152 0.4445 0.4808 0.5230 0.7421 0.7636 0.7736 0.7842 0.7933 0.7956 0.8026 0.8165 0.8384 0.8431 0.8621 0.8676 0.8816 0.8842 0.9189 0.9340 0.9503 0.9613 0.9940 0.9976 1.0679 1.0717 1.0890 1.0988 1.1537 1.1581 1.1676 1.1740 1.1757 1.1860 1.2172 1.2193 1.2465 1.2518 1.2528 1.2870 1.3357 1.3600 1.3970 1.4095 1.4443 1.4641 1.5062 1.5117 1.6929 1.6952 1.7119 1.7120 1.7458 1.7508 1.7740 1.7780 1.7989 1.8067 1.8227 1.8347 1.9855 1.9930 2.1085 2.1249 2.1491 2.1582 2.2057 2.2200 6.4825 6.4923 6.9821 6.9941 7.0103 7.0258 7.4931 7.5113 10.4093 10.4190 10.7454 10.7759 10.8945 10.9860 11.0144 11.0683 11.2710 11.2717 11.4195 11.4720 11.6287 11.6428 11.6587 11.7146 11.8650 11.9337 12.0268 12.1134 12.3723 12.5228 12.6066 12.7105 12.7352 12.7508 12.9429 12.9558 12.9779 12.9952 13.0624 13.0645 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9671 ev ! total energy = -1483.06868660 Ry Harris-Foulkes estimate = -1483.06868660 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -699.56083282 Ry hartree contribution = 472.91956697 Ry xc contribution = -360.96876802 Ry ewald contribution = -895.45865273 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file RbTlF4.save init_run : 13.69s CPU 8.73s WALL ( 1 calls) electrons : 444.01s CPU 329.01s WALL ( 1 calls) Called by init_run: wfcinit : 11.18s CPU 7.14s WALL ( 1 calls) potinit : 0.26s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 343.40s CPU 274.61s WALL ( 15 calls) sum_band : 87.27s CPU 46.44s WALL ( 15 calls) v_of_rho : 0.46s CPU 0.24s WALL ( 16 calls) v_h : 0.04s CPU 0.02s WALL ( 16 calls) v_xc : 0.42s CPU 0.22s WALL ( 16 calls) newd : 12.76s CPU 7.65s WALL ( 16 calls) mix_rho : 0.41s CPU 0.22s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.90s CPU 0.98s WALL ( 372 calls) cegterg : 322.54s CPU 263.65s WALL ( 180 calls) Called by sum_band: sum_band:bec : 8.07s CPU 4.09s WALL ( 180 calls) addusdens : 8.61s CPU 5.77s WALL ( 15 calls) Called by *egterg: h_psi : 188.11s CPU 129.33s WALL ( 760 calls) s_psi : 22.84s CPU 22.80s WALL ( 760 calls) g_psi : 0.52s CPU 0.51s WALL ( 568 calls) cdiaghg : 66.39s CPU 67.46s WALL ( 748 calls) cegterg:over : 16.68s CPU 16.59s WALL ( 568 calls) cegterg:upda : 13.21s CPU 13.29s WALL ( 568 calls) cegterg:last : 6.46s CPU 6.45s WALL ( 180 calls) cdiaghg:chol : 4.39s CPU 4.55s WALL ( 748 calls) cdiaghg:inve : 3.32s CPU 3.37s WALL ( 748 calls) cdiaghg:para : 6.43s CPU 6.54s WALL ( 1496 calls) Called by h_psi: h_psi:vloc : 143.33s CPU 86.77s WALL ( 760 calls) h_psi:vnl : 43.12s CPU 41.29s WALL ( 760 calls) add_vuspsi : 20.13s CPU 20.21s WALL ( 760 calls) General routines calbec : 46.98s CPU 33.30s WALL ( 940 calls) fft : 1.45s CPU 0.74s WALL ( 480 calls) ffts : 0.25s CPU 0.14s WALL ( 124 calls) fftw : 169.70s CPU 98.59s WALL ( 490916 calls) interpolate : 0.48s CPU 0.25s WALL ( 124 calls) Parallel routines fft_scatter : 65.24s CPU 42.55s WALL ( 491520 calls) PWSCF : 7m47.12s CPU 5m50.80s WALL This run was terminated on: 0:39:11 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=