Program PWSCF v.5.1.1 starts on 27Nov2015 at 19:43:40 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 84 46 13 3340 1368 219 Max 85 47 14 3344 1387 224 Sum 4059 2245 665 160371 66013 10671 bravais-lattice index = 14 lattice parameter (alat) = 13.3284 a.u. unit-cell volume = 1619.7563 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.328396 celldm(2)= 1.000000 celldm(3)= 0.874256 celldm(4)= 0.235348 celldm(5)= 0.235348 celldm(6)= -0.473766 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.473766 0.880651 0.000000 ) a(3) = ( 0.205754 0.344329 0.776805 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.537972 -0.503335 ) b(2) = ( 0.000000 1.135524 -0.503335 ) b(3) = ( 0.000000 0.000000 1.287324 ) PseudoPot. # 1 for Tl read from file: /home/autes/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 Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 PseudoPot. # 3 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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) Se 6.00 78.96000 Se( 1.00) B 3.00 10.81100 B( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3218310), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6436619), wk = 0.0156250 k( 4) = ( 0.0000000 0.2838809 -0.1258337), wk = 0.0312500 k( 5) = ( 0.0000000 0.2838809 0.1959973), wk = 0.0312500 k( 6) = ( 0.0000000 0.2838809 -0.7694957), wk = 0.0312500 k( 7) = ( 0.0000000 0.2838809 -0.4476647), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5677618 0.2516674), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5677618 0.5734984), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5677618 -0.3919945), wk = 0.0156250 k( 11) = ( 0.2500000 0.1344930 -0.1258337), wk = 0.0312500 k( 12) = ( 0.2500000 0.1344930 0.1959973), wk = 0.0312500 k( 13) = ( 0.2500000 0.1344930 -0.7694957), wk = 0.0312500 k( 14) = ( 0.2500000 0.1344930 -0.4476647), wk = 0.0312500 k( 15) = ( 0.2500000 0.4183740 -0.2516674), wk = 0.0312500 k( 16) = ( 0.2500000 0.4183740 0.0701635), wk = 0.0312500 k( 17) = ( 0.2500000 0.4183740 -0.8953294), wk = 0.0312500 k( 18) = ( 0.2500000 0.4183740 -0.5734984), wk = 0.0312500 k( 19) = ( 0.2500000 -0.4332688 0.1258337), wk = 0.0312500 k( 20) = ( 0.2500000 -0.4332688 0.4476647), wk = 0.0312500 k( 21) = ( 0.2500000 -0.4332688 -0.5178282), wk = 0.0312500 k( 22) = ( 0.2500000 -0.4332688 -0.1959973), wk = 0.0312500 k( 23) = ( 0.2500000 -0.1493879 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.1493879 0.3218310), wk = 0.0312500 k( 25) = ( 0.2500000 -0.1493879 -0.6436619), wk = 0.0312500 k( 26) = ( 0.2500000 -0.1493879 -0.3218310), wk = 0.0312500 k( 27) = ( -0.5000000 -0.2689861 0.2516674), wk = 0.0156250 k( 28) = ( -0.5000000 -0.2689861 0.5734984), wk = 0.0312500 k( 29) = ( -0.5000000 -0.2689861 -0.3919945), wk = 0.0156250 k( 30) = ( -0.5000000 0.0148948 0.1258337), wk = 0.0312500 k( 31) = ( -0.5000000 0.0148948 0.4476647), wk = 0.0312500 k( 32) = ( -0.5000000 0.0148948 -0.5178282), wk = 0.0312500 k( 33) = ( -0.5000000 0.0148948 -0.1959973), wk = 0.0312500 k( 34) = ( -0.5000000 -0.8367479 0.5033349), wk = 0.0156250 k( 35) = ( -0.5000000 -0.8367479 0.8251658), wk = 0.0312500 k( 36) = ( -0.5000000 -0.8367479 -0.1403271), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 160371 G-vectors FFT dimensions: ( 80, 80, 72) Smooth grid: 66013 G-vectors FFT dimensions: ( 60, 60, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 348, 82) NL pseudopotentials 0.37 Mb ( 174, 138) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3341) G-vector shells 0.03 Mb ( 3300) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.74 Mb ( 348, 328) Each subspace H/S matrix 1.64 Mb ( 328, 328) Each matrix 0.35 Mb ( 138, 2, 82) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 67.99502, renormalised to 68.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 50.5 secs per-process dynamical memory: 67.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.40E-04, avg # of iterations = 1.9 total cpu time spent up to now is 108.0 secs total energy = -359.11949198 Ry Harris-Foulkes estimate = -359.29544207 Ry estimated scf accuracy < 0.45579085 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.70E-04, avg # of iterations = 2.9 total cpu time spent up to now is 135.8 secs total energy = -359.16113074 Ry Harris-Foulkes estimate = -359.18022286 Ry estimated scf accuracy < 0.08073509 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 5.6 total cpu time spent up to now is 177.1 secs total energy = -358.97607896 Ry Harris-Foulkes estimate = -359.29328710 Ry estimated scf accuracy < 24.34139130 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 3.0 total cpu time spent up to now is 207.3 secs total energy = -359.16673150 Ry Harris-Foulkes estimate = -359.17192771 Ry estimated scf accuracy < 0.03830663 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.63E-05, avg # of iterations = 3.0 total cpu time spent up to now is 235.8 secs total energy = -359.12481400 Ry Harris-Foulkes estimate = -359.20694001 Ry estimated scf accuracy < 4.72246554 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.63E-05, avg # of iterations = 3.0 total cpu time spent up to now is 263.9 secs total energy = -359.16928324 Ry Harris-Foulkes estimate = -359.16938319 Ry estimated scf accuracy < 0.00377131 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.55E-06, avg # of iterations = 6.9 total cpu time spent up to now is 295.1 secs total energy = -359.16929634 Ry Harris-Foulkes estimate = -359.16941164 Ry estimated scf accuracy < 0.00130152 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-06, avg # of iterations = 2.7 total cpu time spent up to now is 321.6 secs total energy = -359.16908145 Ry Harris-Foulkes estimate = -359.16979386 Ry estimated scf accuracy < 0.03667133 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-06, avg # of iterations = 2.0 total cpu time spent up to now is 346.3 secs total energy = -359.16944149 Ry Harris-Foulkes estimate = -359.16944606 Ry estimated scf accuracy < 0.00017673 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-07, avg # of iterations = 2.0 total cpu time spent up to now is 370.8 secs total energy = -359.16941905 Ry Harris-Foulkes estimate = -359.16947758 Ry estimated scf accuracy < 0.00286951 Ry iteration # 11 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.60E-07, avg # of iterations = 2.0 total cpu time spent up to now is 395.0 secs total energy = -359.16945039 Ry Harris-Foulkes estimate = -359.16945053 Ry estimated scf accuracy < 0.00001352 Ry iteration # 12 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-08, avg # of iterations = 2.0 total cpu time spent up to now is 419.1 secs total energy = -359.16945152 Ry Harris-Foulkes estimate = -359.16945132 Ry estimated scf accuracy < 0.00000289 Ry iteration # 13 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-09, avg # of iterations = 2.0 total cpu time spent up to now is 444.0 secs total energy = -359.16945124 Ry Harris-Foulkes estimate = -359.16945238 Ry estimated scf accuracy < 0.00006468 Ry iteration # 14 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-09, avg # of iterations = 2.0 total cpu time spent up to now is 468.5 secs total energy = -359.16945198 Ry Harris-Foulkes estimate = -359.16945198 Ry estimated scf accuracy < 0.00000474 Ry iteration # 15 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-09, avg # of iterations = 2.0 total cpu time spent up to now is 490.9 secs total energy = -359.16945207 Ry Harris-Foulkes estimate = -359.16945210 Ry estimated scf accuracy < 0.00000240 Ry iteration # 16 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-09, avg # of iterations = 2.0 total cpu time spent up to now is 513.9 secs total energy = -359.16945209 Ry Harris-Foulkes estimate = -359.16945222 Ry estimated scf accuracy < 0.00000770 Ry iteration # 17 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-09, avg # of iterations = 2.0 total cpu time spent up to now is 536.2 secs total energy = -359.16945219 Ry Harris-Foulkes estimate = -359.16945218 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-11, avg # of iterations = 2.0 total cpu time spent up to now is 561.4 secs total energy = -359.16945220 Ry Harris-Foulkes estimate = -359.16945220 Ry estimated scf accuracy < 0.00000034 Ry iteration # 19 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-11, avg # of iterations = 2.0 total cpu time spent up to now is 586.4 secs total energy = -359.16945220 Ry Harris-Foulkes estimate = -359.16945220 Ry estimated scf accuracy < 0.00000021 Ry iteration # 20 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-11, avg # of iterations = 2.0 total cpu time spent up to now is 610.6 secs total energy = -359.16945220 Ry Harris-Foulkes estimate = -359.16945220 Ry estimated scf accuracy < 0.00000004 Ry iteration # 21 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-11, avg # of iterations = 2.0 total cpu time spent up to now is 634.8 secs total energy = -359.16945220 Ry Harris-Foulkes estimate = -359.16945220 Ry estimated scf accuracy < 0.00000019 Ry iteration # 22 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.69E-11, avg # of iterations = 2.0 total cpu time spent up to now is 658.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8257 PWs) bands (ev): -9.2574 -9.2574 -8.0077 -8.0077 -7.1468 -7.1468 -6.3451 -6.3451 -6.2453 -6.2453 -5.8747 -5.8747 -5.8376 -5.8376 -5.7988 -5.7988 -5.7652 -5.7652 -5.3766 -5.3766 -3.6958 -3.6958 -3.6704 -3.6704 -3.6579 -3.6579 -3.6448 -3.6448 -3.6137 -3.6137 -3.5936 -3.5936 -1.2483 -1.2483 -1.0736 -1.0736 0.6802 0.6802 0.7798 0.7798 0.9665 0.9665 1.1379 1.1379 1.6811 1.6811 2.7677 2.7677 2.9242 2.9242 3.1716 3.1716 3.3134 3.3134 3.8421 3.8421 4.2619 4.2619 4.7124 4.7124 4.8515 4.8515 5.0131 5.0131 5.6602 5.6602 6.3618 6.3618 7.9197 7.9197 7.9605 7.9605 8.3935 8.3935 9.2794 9.2794 9.5493 9.5493 9.9948 9.9948 10.1213 10.1213 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 0.0000 0.0000 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 0.3218 ( 8257 PWs) bands (ev): -9.1009 -9.1003 -8.2204 -8.2201 -7.1136 -7.1070 -6.7093 -6.7043 -5.9476 -5.9332 -5.8782 -5.8628 -5.8444 -5.8436 -5.8075 -5.8020 -5.7287 -5.7220 -5.4142 -5.3980 -3.7011 -3.6900 -3.6811 -3.6734 -3.6597 -3.6553 -3.6407 -3.6398 -3.6152 -3.6141 -3.5994 -3.5939 -1.0654 -1.0540 -0.8751 -0.8663 0.5003 0.5321 0.6500 0.6665 1.3384 1.3503 1.4154 1.4162 1.5886 1.6151 2.2659 2.3288 2.7882 2.8092 2.9697 2.9885 3.2395 3.3067 3.8709 3.8727 4.1068 4.1244 4.5821 4.6057 4.8281 4.8893 5.2164 5.2240 5.6599 5.6952 6.2547 6.2643 7.7711 7.8737 8.3399 8.4089 8.9212 9.0011 9.1096 9.1411 9.4288 9.4394 9.7764 9.9680 10.1789 10.2616 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 0.0000 0.0000 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 0.0000-0.6437 ( 8272 PWs) bands (ev): -8.6899 -8.6899 -8.6890 -8.6890 -6.9783 -6.9783 -6.9693 -6.9693 -5.8954 -5.8954 -5.8752 -5.8752 -5.8274 -5.8274 -5.8215 -5.8215 -5.5394 -5.5394 -5.5230 -5.5230 -3.6931 -3.6931 -3.6850 -3.6850 -3.6438 -3.6438 -3.6419 -3.6419 -3.6127 -3.6127 -3.6120 -3.6120 -0.7357 -0.7357 -0.7169 -0.7169 0.8530 0.8530 0.8563 0.8563 1.1995 1.1995 1.2581 1.2581 1.4999 1.4999 1.5116 1.5116 2.6022 2.6022 2.6318 2.6318 4.0366 4.0366 4.1197 4.1197 4.3154 4.3154 4.3446 4.3446 5.0010 5.0010 5.0369 5.0369 5.8359 5.8359 5.8403 5.8403 7.9677 7.9677 7.9844 7.9844 8.9479 8.9479 9.1776 9.1776 9.5820 9.5820 9.7988 9.7988 10.3258 10.3261 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 0.0000 0.0000 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 0.2839-0.1258 ( 8264 PWs) bands (ev): -9.2094 -9.2093 -8.0414 -8.0404 -7.2083 -7.2066 -6.3524 -6.3464 -6.2306 -6.2205 -5.8753 -5.8638 -5.8375 -5.8352 -5.8139 -5.8024 -5.7931 -5.7797 -5.3906 -5.3757 -3.6999 -3.6943 -3.6840 -3.6770 -3.6632 -3.6585 -3.6497 -3.6460 -3.6240 -3.6204 -3.6078 -3.5995 -1.1776 -1.1725 -0.8282 -0.8200 0.3635 0.3850 0.6540 0.6654 0.9229 0.9441 1.5833 1.6075 1.9741 2.0060 2.5073 2.5914 3.0517 3.1187 3.2627 3.2693 3.3853 3.4377 3.6574 3.6883 3.9653 3.9973 4.4352 4.4552 4.7131 4.7838 4.9702 5.0853 5.6829 5.7263 6.0446 6.0642 7.7496 7.8299 7.9504 7.9971 8.5486 8.6864 9.0012 9.1888 9.3929 9.6427 9.8367 9.9513 10.1011 10.2125 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 0.0000 0.0000 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 0.2839 0.1960 ( 8267 PWs) bands (ev): -9.0955 -9.0949 -8.2125 -8.2117 -7.1084 -7.1033 -6.6861 -6.6818 -5.9953 -5.9728 -5.8727 -5.8677 -5.8538 -5.8454 -5.8176 -5.7954 -5.7348 -5.7146 -5.4466 -5.4291 -3.6979 -3.6956 -3.6754 -3.6714 -3.6641 -3.6548 -3.6492 -3.6426 -3.6250 -3.6218 -3.6084 -3.6032 -1.0378 -1.0275 -0.8453 -0.8368 0.4724 0.4924 0.7786 0.8185 1.0515 1.0772 1.4435 1.4850 1.7282 1.7433 2.3741 2.4214 2.8505 2.9014 3.1247 3.1785 3.5285 3.5629 3.7856 3.8308 4.1680 4.2422 4.4023 4.4894 4.7471 4.7962 4.9350 4.9747 5.6787 5.6946 6.0447 6.0565 7.6856 7.7939 8.1940 8.2062 8.4136 8.5574 9.1141 9.1690 9.2626 9.4091 9.7887 9.9173 10.0796 10.2650 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 0.0000 0.0000 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 0.2839-0.7695 ( 8256 PWs) bands (ev): -8.7243 -8.7234 -8.6394 -8.6385 -6.9955 -6.9928 -6.9495 -6.9450 -5.9070 -5.8871 -5.8703 -5.8532 -5.8430 -5.8298 -5.8255 -5.8094 -5.6335 -5.6092 -5.5186 -5.5002 -3.7002 -3.6902 -3.6799 -3.6758 -3.6630 -3.6585 -3.6470 -3.6389 -3.6262 -3.6230 -3.6142 -3.6084 -0.7309 -0.7100 -0.5686 -0.5491 0.1874 0.1943 0.8828 0.8893 1.2910 1.3124 1.4453 1.4757 1.8180 1.8482 2.0437 2.0688 2.3848 2.4223 2.7829 2.7909 3.5650 3.6366 3.8533 3.9188 4.1894 4.2259 4.6116 4.6413 4.8991 5.0080 5.1531 5.2296 5.5757 5.6139 5.7762 5.7951 7.6690 7.7389 8.1033 8.1422 8.5625 8.8135 9.1727 9.2170 9.4727 9.6708 9.8094 9.8547 10.0927 10.2568 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 0.0000 0.0000 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 0.2839-0.4477 ( 8253 PWs) bands (ev): -9.0356 -9.0349 -8.2651 -8.2638 -7.1787 -7.1739 -6.7269 -6.7197 -5.9523 -5.9167 -5.8723 -5.8581 -5.8476 -5.8398 -5.8162 -5.8117 -5.7070 -5.6840 -5.4446 -5.4264 -3.7016 -3.6969 -3.6933 -3.6846 -3.6563 -3.6530 -3.6453 -3.6385 -3.6248 -3.6204 -3.6163 -3.6074 -1.0030 -0.9897 -0.5636 -0.5518 0.3403 0.3556 0.7386 0.7585 1.1462 1.1752 1.6024 1.6118 1.8671 1.9062 2.0529 2.1044 2.3686 2.4362 3.1533 3.2036 3.5704 3.6384 3.7120 3.7383 4.1899 4.2557 4.3155 4.3532 4.8516 4.8965 5.3469 5.4285 5.5506 5.5810 5.8919 5.9445 7.7192 7.8020 8.0518 8.1019 8.4210 8.6044 9.0714 9.2103 9.3265 9.6136 9.8119 9.9054 10.2118 10.3283 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 0.0000 0.0000 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 = 0.0000-0.5678 0.2517 ( 8254 PWs) bands (ev): -9.1567 -9.1567 -8.0768 -8.0768 -7.2711 -7.2711 -6.3543 -6.3543 -6.2026 -6.2026 -5.8596 -5.8596 -5.8343 -5.8343 -5.8245 -5.8245 -5.8065 -5.8065 -5.3881 -5.3881 -3.7013 -3.7013 -3.6924 -3.6924 -3.6631 -3.6631 -3.6485 -3.6485 -3.6311 -3.6311 -3.6117 -3.6117 -1.0900 -1.0900 -0.5571 -0.5571 0.2659 0.2659 0.4858 0.4858 1.0844 1.0844 1.8084 1.8084 2.1739 2.1739 2.3172 2.3172 3.1144 3.1144 3.2724 3.2724 3.4096 3.4096 3.7061 3.7061 3.8241 3.8241 4.3569 4.3569 4.6524 4.6524 5.2562 5.2562 5.5800 5.5800 5.7738 5.7738 7.6324 7.6324 7.9674 7.9674 8.1393 8.1393 8.9758 8.9758 9.3215 9.3215 10.0293 10.0293 10.3415 10.3416 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 0.0000 0.0000 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 = 0.0000-0.5678 0.5735 ( 8268 PWs) bands (ev): -9.0296 -9.0288 -8.2581 -8.2566 -7.1743 -7.1710 -6.7043 -6.6980 -5.9795 -5.9703 -5.8685 -5.8645 -5.8407 -5.8344 -5.8242 -5.8174 -5.7068 -5.6891 -5.4831 -5.4589 -3.7036 -3.6921 -3.6884 -3.6753 -3.6711 -3.6616 -3.6498 -3.6459 -3.6351 -3.6290 -3.6218 -3.6100 -0.9496 -0.9349 -0.5717 -0.5577 0.4418 0.4599 0.7568 0.7663 0.9205 0.9727 1.6096 1.6321 1.8939 1.9037 2.2851 2.3132 2.5817 2.6326 3.1691 3.1924 3.5449 3.5840 3.7580 3.8154 4.1497 4.2085 4.5413 4.5784 4.7689 4.8145 5.0729 5.1915 5.6321 5.6990 5.7698 5.7874 7.4966 7.5521 7.7816 7.8289 8.2663 8.4303 8.8692 9.0310 9.1157 9.2959 9.6283 9.8291 10.0796 10.1750 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 0.0000 0.0000 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 = 0.0000-0.5678-0.3920 ( 8232 PWs) bands (ev): -8.7166 -8.7166 -8.6328 -8.6328 -7.0042 -7.0042 -6.9230 -6.9230 -5.8966 -5.8966 -5.8571 -5.8571 -5.8395 -5.8395 -5.8180 -5.8180 -5.6558 -5.6558 -5.5449 -5.5449 -3.6975 -3.6975 -3.6800 -3.6800 -3.6642 -3.6642 -3.6499 -3.6499 -3.6317 -3.6317 -3.6136 -3.6136 -0.6679 -0.6679 -0.4536 -0.4536 -0.0222 -0.0222 0.8501 0.8501 1.4092 1.4092 1.6498 1.6498 1.9199 1.9199 2.1273 2.1273 2.4680 2.4680 2.8363 2.8363 3.4595 3.4595 3.9962 3.9962 4.0914 4.0914 4.6769 4.6769 4.8250 4.8250 5.1629 5.1629 5.5818 5.5818 5.8039 5.8039 7.3489 7.3489 7.9931 7.9931 8.4272 8.4272 9.1067 9.1067 9.2956 9.2956 9.7952 9.7952 9.9681 9.9681 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 0.0000 0.0000 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 0.1345-0.1258 ( 8264 PWs) bands (ev): -9.2094 -9.2093 -8.0414 -8.0404 -7.2083 -7.2066 -6.3524 -6.3464 -6.2306 -6.2205 -5.8753 -5.8638 -5.8375 -5.8352 -5.8139 -5.8024 -5.7931 -5.7797 -5.3906 -5.3757 -3.6999 -3.6943 -3.6840 -3.6770 -3.6632 -3.6585 -3.6497 -3.6460 -3.6240 -3.6204 -3.6078 -3.5995 -1.1776 -1.1725 -0.8282 -0.8200 0.3635 0.3850 0.6540 0.6654 0.9229 0.9441 1.5833 1.6075 1.9741 2.0060 2.5073 2.5914 3.0517 3.1187 3.2627 3.2693 3.3853 3.4377 3.6574 3.6883 3.9653 3.9973 4.4352 4.4552 4.7131 4.7838 4.9702 5.0853 5.6829 5.7263 6.0446 6.0642 7.7496 7.8299 7.9504 7.9971 8.5486 8.6864 9.0012 9.1888 9.3929 9.6427 9.8367 9.9513 10.1011 10.2125 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 0.0000 0.0000 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 0.1345 0.1960 ( 8267 PWs) bands (ev): -9.0955 -9.0949 -8.2125 -8.2117 -7.1084 -7.1033 -6.6861 -6.6818 -5.9953 -5.9728 -5.8727 -5.8677 -5.8538 -5.8454 -5.8176 -5.7954 -5.7348 -5.7146 -5.4466 -5.4291 -3.6979 -3.6956 -3.6754 -3.6714 -3.6641 -3.6548 -3.6492 -3.6426 -3.6250 -3.6218 -3.6084 -3.6032 -1.0378 -1.0275 -0.8453 -0.8368 0.4724 0.4924 0.7786 0.8185 1.0515 1.0772 1.4435 1.4850 1.7282 1.7433 2.3741 2.4214 2.8505 2.9014 3.1247 3.1785 3.5285 3.5629 3.7856 3.8308 4.1680 4.2422 4.4023 4.4894 4.7471 4.7962 4.9350 4.9747 5.6787 5.6946 6.0447 6.0565 7.6856 7.7939 8.1940 8.2062 8.4136 8.5574 9.1141 9.1690 9.2626 9.4091 9.7887 9.9173 10.0796 10.2650 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 0.0000 0.0000 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 0.1345-0.7695 ( 8256 PWs) bands (ev): -8.7243 -8.7234 -8.6394 -8.6385 -6.9955 -6.9928 -6.9495 -6.9450 -5.9070 -5.8871 -5.8703 -5.8532 -5.8430 -5.8298 -5.8255 -5.8094 -5.6335 -5.6092 -5.5186 -5.5002 -3.7002 -3.6902 -3.6799 -3.6758 -3.6630 -3.6585 -3.6470 -3.6389 -3.6262 -3.6230 -3.6142 -3.6084 -0.7309 -0.7100 -0.5686 -0.5491 0.1874 0.1943 0.8828 0.8893 1.2910 1.3124 1.4453 1.4757 1.8180 1.8482 2.0437 2.0688 2.3848 2.4223 2.7829 2.7909 3.5650 3.6366 3.8533 3.9188 4.1894 4.2259 4.6116 4.6413 4.8991 5.0080 5.1531 5.2296 5.5757 5.6139 5.7762 5.7951 7.6690 7.7389 8.1033 8.1422 8.5625 8.8135 9.1727 9.2170 9.4727 9.6708 9.8094 9.8547 10.0927 10.2568 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 0.0000 0.0000 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 0.1345-0.4477 ( 8253 PWs) bands (ev): -9.0356 -9.0349 -8.2651 -8.2638 -7.1787 -7.1739 -6.7269 -6.7197 -5.9523 -5.9167 -5.8723 -5.8581 -5.8476 -5.8398 -5.8162 -5.8117 -5.7070 -5.6840 -5.4446 -5.4264 -3.7016 -3.6969 -3.6933 -3.6846 -3.6563 -3.6530 -3.6453 -3.6385 -3.6248 -3.6204 -3.6163 -3.6074 -1.0030 -0.9897 -0.5636 -0.5518 0.3403 0.3556 0.7386 0.7585 1.1462 1.1752 1.6024 1.6118 1.8671 1.9062 2.0529 2.1044 2.3686 2.4362 3.1533 3.2036 3.5704 3.6384 3.7120 3.7383 4.1899 4.2557 4.3155 4.3532 4.8516 4.8965 5.3469 5.4285 5.5506 5.5810 5.8919 5.9445 7.7192 7.8020 8.0518 8.1019 8.4210 8.6044 9.0714 9.2103 9.3265 9.6136 9.8119 9.9054 10.2118 10.3283 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 0.0000 0.0000 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 0.4184-0.2517 ( 8265 PWs) bands (ev): -9.1570 -9.1568 -8.0756 -8.0753 -7.2737 -7.2718 -6.3631 -6.3560 -6.2010 -6.1892 -5.8809 -5.8561 -5.8349 -5.8342 -5.8283 -5.8127 -5.8087 -5.7988 -5.4052 -5.3696 -3.7029 -3.6992 -3.6943 -3.6896 -3.6606 -3.6591 -3.6517 -3.6484 -3.6331 -3.6247 -3.6244 -3.6074 -1.1005 -1.0986 -0.5107 -0.5093 0.1023 0.1175 0.6170 0.6240 1.1070 1.1136 1.8753 1.8788 1.9402 1.9646 2.3134 2.3238 3.1910 3.2277 3.2896 3.3124 3.4038 3.4341 3.7645 3.7873 3.8764 3.8802 4.2915 4.3123 4.7436 4.7762 5.0118 5.0208 5.5585 5.5744 5.6642 5.6920 7.7520 7.7590 8.0446 8.0925 8.3173 8.3299 8.8083 9.0751 9.3206 9.3621 9.5243 9.6238 10.3291 10.3922 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 0.0000 0.0000 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 0.4184 0.0702 ( 8265 PWs) bands (ev): -9.0540 -9.0535 -8.2122 -8.2108 -7.1850 -7.1826 -6.6862 -6.6805 -6.0151 -5.9841 -5.8746 -5.8604 -5.8441 -5.8367 -5.8249 -5.8069 -5.7317 -5.7020 -5.4701 -5.4625 -3.7033 -3.6971 -3.6807 -3.6757 -3.6672 -3.6562 -3.6502 -3.6490 -3.6329 -3.6311 -3.6166 -3.6066 -0.8806 -0.8639 -0.7152 -0.7075 0.4885 0.4961 0.5750 0.5776 1.0958 1.1483 1.6242 1.6289 1.8684 1.8968 2.4108 2.4242 2.8366 2.8830 3.1566 3.1621 3.3564 3.4470 3.8143 3.8446 4.1757 4.1938 4.3444 4.3687 4.7758 4.8307 5.1611 5.2098 5.4970 5.5412 5.8468 5.8696 7.6764 7.6988 7.9188 7.9243 8.2605 8.4553 8.6744 8.8090 8.8595 9.1513 9.5958 9.6295 10.0481 10.0840 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 0.0000 0.0000 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 0.4184-0.8953 ( 8243 PWs) bands (ev): -8.7194 -8.7182 -8.6311 -8.6297 -6.9931 -6.9852 -6.9423 -6.9372 -5.9072 -5.8914 -5.8595 -5.8544 -5.8361 -5.8345 -5.8254 -5.8094 -5.6535 -5.6478 -5.5626 -5.5395 -3.7025 -3.6955 -3.6766 -3.6728 -3.6653 -3.6633 -3.6502 -3.6475 -3.6339 -3.6338 -3.6166 -3.6153 -0.6230 -0.5921 -0.5447 -0.5143 0.0088 0.0318 0.8387 0.8880 1.3596 1.3938 1.5005 1.5174 1.8270 1.8693 2.1867 2.1976 2.6862 2.6965 2.7844 2.8044 3.6920 3.7145 3.7320 3.7918 4.2164 4.2433 4.4195 4.4324 4.9751 4.9985 5.2339 5.2435 5.2961 5.3123 5.6997 5.7094 7.6680 7.6821 7.9612 8.0355 8.4246 8.4355 9.1304 9.1374 9.3314 9.3642 9.6654 9.6692 9.9112 9.9414 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 0.0000 0.0000 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 0.4184-0.5735 ( 8235 PWs) bands (ev): -9.0030 -9.0022 -8.3044 -8.3031 -7.1608 -7.1570 -6.7291 -6.7219 -5.9604 -5.9268 -5.8828 -5.8609 -5.8404 -5.8334 -5.8245 -5.8207 -5.6871 -5.6655 -5.4919 -5.4628 -3.7011 -3.6991 -3.6815 -3.6762 -3.6655 -3.6621 -3.6475 -3.6469 -3.6368 -3.6340 -3.6302 -3.6179 -0.9766 -0.9616 -0.3858 -0.3725 0.2426 0.2455 0.8055 0.8490 0.9861 0.9933 1.7201 1.7389 1.8103 1.8405 2.2006 2.2337 2.2819 2.3037 3.3275 3.3278 3.5235 3.5879 3.8718 3.9206 4.2502 4.2518 4.5843 4.6486 4.8787 4.9358 5.0504 5.0795 5.3154 5.4022 5.7799 5.8166 7.5628 7.5927 7.7736 7.8648 8.3406 8.5414 9.0080 9.0226 9.3051 9.4090 9.7860 9.7886 10.2159 10.2834 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 0.0000 0.0000 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 = 0.2500-0.4333 0.1258 ( 8258 PWs) bands (ev): -9.1552 -9.1550 -8.1104 -8.1093 -7.2220 -7.2202 -6.3543 -6.3510 -6.2012 -6.1929 -5.8819 -5.8676 -5.8404 -5.8389 -5.8264 -5.8205 -5.8062 -5.7958 -5.3975 -5.3748 -3.7056 -3.6980 -3.6864 -3.6765 -3.6712 -3.6640 -3.6539 -3.6470 -3.6381 -3.6301 -3.6201 -3.6162 -1.1462 -1.1424 -0.5514 -0.5422 0.2554 0.2667 0.5576 0.5698 1.0455 1.0716 1.5475 1.5644 2.0742 2.1021 2.4362 2.4940 3.0878 3.1283 3.1411 3.1963 3.5091 3.5651 3.8101 3.8295 4.1313 4.1391 4.4057 4.4673 4.7286 4.7552 4.8722 4.9342 5.5510 5.5863 5.7605 5.7726 7.6160 7.7361 8.0439 8.0613 8.2512 8.3997 8.8974 8.9705 9.3220 9.3550 9.5665 9.6934 10.0984 10.2740 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 0.0000 0.0000 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 = 0.2500-0.4333 0.4477 ( 8271 PWs) bands (ev): -9.0136 -9.0129 -8.2474 -8.2452 -7.2098 -7.2085 -6.7368 -6.7287 -5.9650 -5.9435 -5.8728 -5.8499 -5.8464 -5.8338 -5.8293 -5.8163 -5.7261 -5.7127 -5.4555 -5.4438 -3.7031 -3.6942 -3.6915 -3.6881 -3.6634 -3.6614 -3.6543 -3.6507 -3.6311 -3.6271 -3.6209 -3.6118 -0.8643 -0.8471 -0.5048 -0.4930 0.3496 0.3712 0.4554 0.4722 1.1586 1.2104 1.6517 1.6728 2.1140 2.1768 2.3527 2.3727 2.5382 2.5554 3.0722 3.1079 3.5245 3.5597 3.6459 3.7004 4.1033 4.1340 4.3851 4.4497 4.9630 5.0373 5.1083 5.1568 5.5479 5.5921 5.7668 5.8132 7.3435 7.3519 7.9723 8.0363 8.3619 8.6227 8.9304 8.9793 9.2254 9.3982 9.6910 9.7106 9.9446 10.2256 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 0.0000 0.0000 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 = 0.2500-0.4333-0.5178 ( 8247 PWs) bands (ev): -8.6834 -8.6828 -8.6384 -8.6373 -7.0389 -7.0350 -6.9621 -6.9585 -5.8956 -5.8899 -5.8620 -5.8569 -5.8395 -5.8323 -5.8263 -5.8158 -5.6422 -5.6147 -5.5599 -5.5503 -3.7078 -3.6960 -3.6850 -3.6794 -3.6659 -3.6607 -3.6494 -3.6453 -3.6372 -3.6355 -3.6164 -3.6125 -0.5765 -0.5583 -0.4495 -0.4357 0.1128 0.1285 0.6927 0.7224 1.4130 1.4460 1.5251 1.5607 1.7994 1.8466 2.2207 2.2427 2.5082 2.5210 2.7907 2.8141 3.2556 3.2857 4.0712 4.1158 4.2775 4.3033 4.5912 4.6335 4.9559 4.9885 5.1873 5.2454 5.3827 5.4383 5.7019 5.7329 7.5100 7.5898 7.9491 8.0126 8.2974 8.5111 8.9711 9.0863 9.2661 9.4087 9.6022 9.6874 9.8610 10.1132 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 0.0000 0.0000 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 = 0.2500-0.4333-0.1960 ( 8252 PWs) bands (ev): -9.0260 -9.0251 -8.2878 -8.2862 -7.1076 -7.1049 -6.7343 -6.7277 -5.9647 -5.9441 -5.8760 -5.8609 -5.8467 -5.8392 -5.8242 -5.8180 -5.7206 -5.7004 -5.4796 -5.4556 -3.7042 -3.6918 -3.6830 -3.6728 -3.6696 -3.6602 -3.6543 -3.6425 -3.6405 -3.6370 -3.6230 -3.6188 -0.9889 -0.9751 -0.5371 -0.5190 0.2693 0.2872 0.6807 0.7069 1.0191 1.0470 1.6836 1.6954 1.8672 1.8992 2.4000 2.4380 2.6815 2.6846 3.2669 3.3031 3.3378 3.3914 3.8626 3.8940 4.1664 4.2093 4.5654 4.6001 4.6789 4.7939 4.9346 5.0202 5.6459 5.6746 5.8207 5.8247 7.6164 7.7519 7.8142 7.9642 8.1572 8.5670 8.9512 9.0952 9.2397 9.3530 9.5567 9.7810 9.9497 10.0723 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 0.0000 0.0000 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 = 0.2500-0.1494 0.0000 ( 8246 PWs) bands (ev): -9.2082 -9.2080 -8.0740 -8.0719 -7.1583 -7.1551 -6.3422 -6.3355 -6.2419 -6.2252 -5.8811 -5.8753 -5.8438 -5.8371 -5.8168 -5.8043 -5.7899 -5.7729 -5.3876 -5.3734 -3.6960 -3.6948 -3.6863 -3.6737 -3.6649 -3.6534 -3.6490 -3.6438 -3.6286 -3.6236 -3.6127 -3.6089 -1.2379 -1.2296 -0.8499 -0.8371 0.5604 0.5776 0.6723 0.6922 0.9295 0.9504 1.1860 1.2052 2.0811 2.1092 2.3717 2.4668 3.0514 3.1496 3.3344 3.3981 3.4224 3.5081 3.7347 3.7787 4.1115 4.2425 4.4301 4.4979 4.6709 4.7952 5.0697 5.2206 5.4537 5.5078 6.1295 6.1404 7.7397 7.8518 7.9631 8.0648 8.5405 8.5699 9.0566 9.3348 9.3948 9.5252 9.5873 9.8281 10.1239 10.1654 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 0.0000 0.0000 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 = 0.2500-0.1494 0.3218 ( 8255 PWs) bands (ev): -9.0579 -9.0572 -8.2465 -8.2448 -7.1297 -7.1258 -6.7364 -6.7297 -5.9521 -5.9197 -5.8794 -5.8586 -5.8511 -5.8421 -5.8171 -5.8104 -5.7454 -5.7148 -5.4280 -5.4158 -3.7045 -3.6942 -3.6830 -3.6753 -3.6641 -3.6569 -3.6513 -3.6431 -3.6270 -3.6224 -3.6103 -3.6060 -1.0070 -0.9939 -0.6847 -0.6728 0.3638 0.3832 0.5441 0.5596 1.1836 1.2131 1.5828 1.6111 2.0137 2.0831 2.2724 2.3346 2.6874 2.7116 2.9900 3.0421 3.3745 3.4343 3.7299 3.7625 4.2083 4.2952 4.4233 4.4433 4.6397 4.7811 5.1683 5.2771 5.6038 5.6631 6.0680 6.0827 7.6371 7.6832 8.0404 8.1080 8.6766 8.8519 9.1337 9.3163 9.3709 9.5314 9.7589 9.8648 10.0722 10.2410 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 0.0000 0.0000 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 = 0.2500-0.1494-0.6437 ( 8266 PWs) bands (ev): -8.6686 -8.6686 -8.6670 -8.6670 -7.0076 -7.0076 -7.0002 -7.0002 -5.8873 -5.8873 -5.8650 -5.8650 -5.8373 -5.8373 -5.8266 -5.8266 -5.5690 -5.5690 -5.5424 -5.5424 -3.6984 -3.6984 -3.6854 -3.6854 -3.6537 -3.6537 -3.6500 -3.6500 -3.6191 -3.6191 -3.6151 -3.6151 -0.5928 -0.5928 -0.5705 -0.5705 0.5183 0.5183 0.5342 0.5342 1.3431 1.3431 1.4154 1.4154 1.8238 1.8238 1.8844 1.8844 2.6091 2.6091 2.6547 2.6547 3.7468 3.7468 3.7889 3.7889 4.3363 4.3363 4.4144 4.4144 5.1183 5.1183 5.1729 5.1729 5.7050 5.7050 5.7373 5.7373 7.8326 7.8326 7.9309 7.9309 8.8468 8.8468 9.0291 9.0291 9.6020 9.6020 9.7863 9.7863 10.1847 10.1848 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 0.0000 0.0000 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 = 0.2500-0.1494-0.3218 ( 8255 PWs) bands (ev): -9.0579 -9.0572 -8.2465 -8.2448 -7.1297 -7.1258 -6.7364 -6.7297 -5.9521 -5.9197 -5.8794 -5.8586 -5.8511 -5.8421 -5.8171 -5.8104 -5.7454 -5.7148 -5.4280 -5.4158 -3.7045 -3.6942 -3.6830 -3.6753 -3.6641 -3.6569 -3.6513 -3.6431 -3.6270 -3.6224 -3.6103 -3.6060 -1.0070 -0.9939 -0.6847 -0.6728 0.3638 0.3832 0.5441 0.5596 1.1836 1.2131 1.5828 1.6111 2.0137 2.0831 2.2724 2.3346 2.6874 2.7116 2.9900 3.0421 3.3745 3.4343 3.7299 3.7625 4.2083 4.2952 4.4233 4.4433 4.6397 4.7811 5.1683 5.2771 5.6038 5.6631 6.0680 6.0827 7.6371 7.6832 8.0404 8.1080 8.6766 8.8519 9.1337 9.3163 9.3709 9.5314 9.7589 9.8648 10.0722 10.2410 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 0.0000 0.0000 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 =-0.5000-0.2690 0.2517 ( 8254 PWs) bands (ev): -9.1567 -9.1567 -8.0768 -8.0768 -7.2711 -7.2711 -6.3543 -6.3543 -6.2026 -6.2026 -5.8596 -5.8596 -5.8343 -5.8343 -5.8245 -5.8245 -5.8065 -5.8065 -5.3881 -5.3881 -3.7013 -3.7013 -3.6924 -3.6924 -3.6631 -3.6631 -3.6485 -3.6485 -3.6311 -3.6311 -3.6117 -3.6117 -1.0900 -1.0900 -0.5571 -0.5571 0.2659 0.2659 0.4858 0.4858 1.0844 1.0844 1.8084 1.8084 2.1739 2.1739 2.3172 2.3172 3.1144 3.1144 3.2724 3.2724 3.4096 3.4096 3.7061 3.7061 3.8241 3.8241 4.3569 4.3569 4.6524 4.6524 5.2562 5.2562 5.5800 5.5800 5.7738 5.7738 7.6324 7.6324 7.9674 7.9674 8.1393 8.1393 8.9758 8.9758 9.3215 9.3215 10.0293 10.0293 10.3416 10.3416 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 0.0000 0.0000 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 =-0.5000-0.2690 0.5735 ( 8268 PWs) bands (ev): -9.0296 -9.0288 -8.2581 -8.2566 -7.1743 -7.1710 -6.7043 -6.6980 -5.9795 -5.9703 -5.8685 -5.8645 -5.8407 -5.8344 -5.8242 -5.8174 -5.7068 -5.6891 -5.4831 -5.4589 -3.7036 -3.6921 -3.6884 -3.6753 -3.6711 -3.6616 -3.6498 -3.6459 -3.6351 -3.6290 -3.6218 -3.6100 -0.9496 -0.9349 -0.5717 -0.5577 0.4418 0.4599 0.7568 0.7663 0.9205 0.9727 1.6096 1.6321 1.8939 1.9037 2.2851 2.3132 2.5817 2.6326 3.1691 3.1924 3.5449 3.5840 3.7580 3.8154 4.1497 4.2085 4.5413 4.5784 4.7689 4.8145 5.0729 5.1915 5.6321 5.6990 5.7698 5.7874 7.4966 7.5521 7.7816 7.8289 8.2663 8.4303 8.8692 9.0310 9.1157 9.2959 9.6283 9.8291 10.0796 10.1750 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 0.0000 0.0000 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 =-0.5000-0.2690-0.3920 ( 8232 PWs) bands (ev): -8.7166 -8.7166 -8.6328 -8.6328 -7.0042 -7.0042 -6.9230 -6.9230 -5.8966 -5.8966 -5.8570 -5.8570 -5.8395 -5.8395 -5.8180 -5.8180 -5.6558 -5.6558 -5.5449 -5.5449 -3.6975 -3.6975 -3.6800 -3.6800 -3.6642 -3.6642 -3.6499 -3.6499 -3.6317 -3.6317 -3.6136 -3.6136 -0.6679 -0.6679 -0.4536 -0.4536 -0.0222 -0.0222 0.8501 0.8501 1.4092 1.4092 1.6498 1.6498 1.9199 1.9199 2.1273 2.1273 2.4680 2.4680 2.8363 2.8363 3.4595 3.4595 3.9962 3.9962 4.0914 4.0914 4.6769 4.6769 4.8250 4.8250 5.1629 5.1629 5.5818 5.5818 5.8039 5.8039 7.3489 7.3489 7.9931 7.9931 8.4272 8.4272 9.1067 9.1067 9.2956 9.2956 9.7952 9.7952 9.9681 9.9681 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 0.0000 0.0000 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 0.0149 0.1258 ( 8258 PWs) bands (ev): -9.1552 -9.1550 -8.1104 -8.1093 -7.2220 -7.2202 -6.3543 -6.3510 -6.2012 -6.1929 -5.8819 -5.8676 -5.8404 -5.8389 -5.8264 -5.8205 -5.8062 -5.7958 -5.3975 -5.3748 -3.7056 -3.6980 -3.6864 -3.6765 -3.6712 -3.6640 -3.6539 -3.6470 -3.6381 -3.6301 -3.6201 -3.6162 -1.1462 -1.1424 -0.5514 -0.5422 0.2554 0.2667 0.5576 0.5698 1.0455 1.0716 1.5475 1.5644 2.0742 2.1021 2.4362 2.4940 3.0878 3.1283 3.1411 3.1963 3.5091 3.5651 3.8101 3.8295 4.1313 4.1391 4.4057 4.4673 4.7286 4.7552 4.8722 4.9342 5.5510 5.5863 5.7605 5.7726 7.6160 7.7361 8.0439 8.0613 8.2512 8.3997 8.8974 8.9705 9.3220 9.3550 9.5665 9.6934 10.0984 10.2740 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 0.0000 0.0000 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 0.0149 0.4477 ( 8271 PWs) bands (ev): -9.0136 -9.0129 -8.2474 -8.2452 -7.2098 -7.2085 -6.7368 -6.7287 -5.9650 -5.9435 -5.8728 -5.8499 -5.8464 -5.8338 -5.8293 -5.8163 -5.7261 -5.7127 -5.4555 -5.4438 -3.7031 -3.6942 -3.6915 -3.6881 -3.6634 -3.6614 -3.6543 -3.6507 -3.6311 -3.6271 -3.6209 -3.6118 -0.8643 -0.8471 -0.5048 -0.4930 0.3496 0.3712 0.4554 0.4722 1.1586 1.2104 1.6517 1.6728 2.1140 2.1768 2.3527 2.3727 2.5382 2.5554 3.0722 3.1079 3.5245 3.5597 3.6459 3.7004 4.1033 4.1340 4.3851 4.4497 4.9630 5.0373 5.1083 5.1568 5.5479 5.5921 5.7668 5.8132 7.3435 7.3519 7.9723 8.0363 8.3619 8.6227 8.9304 8.9793 9.2254 9.3982 9.6910 9.7106 9.9446 10.2255 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 0.0000 0.0000 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 0.0149-0.5178 ( 8247 PWs) bands (ev): -8.6834 -8.6828 -8.6384 -8.6373 -7.0389 -7.0350 -6.9621 -6.9585 -5.8956 -5.8899 -5.8620 -5.8569 -5.8395 -5.8323 -5.8263 -5.8158 -5.6422 -5.6147 -5.5599 -5.5503 -3.7078 -3.6960 -3.6850 -3.6794 -3.6659 -3.6607 -3.6495 -3.6453 -3.6372 -3.6355 -3.6164 -3.6125 -0.5765 -0.5583 -0.4495 -0.4357 0.1128 0.1285 0.6927 0.7224 1.4130 1.4460 1.5251 1.5607 1.7994 1.8466 2.2207 2.2427 2.5082 2.5210 2.7907 2.8141 3.2556 3.2857 4.0712 4.1158 4.2775 4.3033 4.5912 4.6335 4.9559 4.9885 5.1873 5.2454 5.3827 5.4383 5.7019 5.7329 7.5100 7.5898 7.9491 8.0126 8.2974 8.5111 8.9711 9.0863 9.2661 9.4087 9.6022 9.6874 9.8610 10.1132 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 0.0000 0.0000 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 0.0149-0.1960 ( 8252 PWs) bands (ev): -9.0260 -9.0251 -8.2878 -8.2862 -7.1076 -7.1049 -6.7343 -6.7277 -5.9647 -5.9441 -5.8760 -5.8609 -5.8467 -5.8392 -5.8242 -5.8180 -5.7206 -5.7004 -5.4796 -5.4556 -3.7042 -3.6918 -3.6830 -3.6728 -3.6696 -3.6602 -3.6543 -3.6425 -3.6405 -3.6370 -3.6230 -3.6188 -0.9889 -0.9751 -0.5371 -0.5190 0.2693 0.2872 0.6807 0.7069 1.0191 1.0470 1.6836 1.6954 1.8672 1.8992 2.4000 2.4380 2.6815 2.6846 3.2669 3.3031 3.3378 3.3914 3.8626 3.8940 4.1664 4.2093 4.5654 4.6001 4.6789 4.7939 4.9346 5.0202 5.6459 5.6746 5.8207 5.8247 7.6164 7.7519 7.8142 7.9642 8.1572 8.5670 8.9512 9.0952 9.2397 9.3530 9.5567 9.7810 9.9497 10.0723 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 0.0000 0.0000 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 =-0.5000-0.8367 0.5033 ( 8266 PWs) bands (ev): -9.1522 -9.1522 -8.1460 -8.1460 -7.1660 -7.1660 -6.3486 -6.3486 -6.1918 -6.1918 -5.8874 -5.8874 -5.8385 -5.8385 -5.8245 -5.8245 -5.8030 -5.8030 -5.3904 -5.3904 -3.6991 -3.6991 -3.6812 -3.6812 -3.6647 -3.6647 -3.6501 -3.6501 -3.6380 -3.6380 -3.6253 -3.6253 -1.1853 -1.1853 -0.5507 -0.5507 0.1989 0.1989 0.5377 0.5377 1.2335 1.2335 1.4464 1.4464 2.2408 2.2408 2.4342 2.4342 3.0135 3.0135 3.1218 3.1218 3.4962 3.4962 3.6536 3.6536 4.2407 4.2407 4.3206 4.3206 4.7213 4.7213 5.3162 5.3162 5.6558 5.6558 5.9810 5.9810 7.6497 7.6497 8.0297 8.0297 8.4441 8.4441 8.8053 8.8053 8.9880 8.9880 9.3541 9.3541 9.9906 9.9906 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 0.0000 0.0000 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 =-0.5000-0.8367 0.8252 ( 8275 PWs) bands (ev): -9.0097 -9.0089 -8.2787 -8.2766 -7.1447 -7.1446 -6.7623 -6.7548 -5.9329 -5.9272 -5.8713 -5.8636 -5.8485 -5.8418 -5.8257 -5.8257 -5.7356 -5.7259 -5.4454 -5.4429 -3.7074 -3.6950 -3.6898 -3.6799 -3.6688 -3.6631 -3.6564 -3.6529 -3.6313 -3.6287 -3.6234 -3.6170 -0.9221 -0.9077 -0.5117 -0.4964 0.2836 0.2897 0.4658 0.4777 1.2104 1.2533 1.7586 1.7944 2.1379 2.1380 2.3711 2.4329 2.5128 2.5523 3.0847 3.1118 3.1771 3.2230 3.9455 4.0025 4.1398 4.1439 4.3402 4.3848 4.9182 4.9316 5.1875 5.1940 5.7086 5.7193 5.8585 5.8610 7.1683 7.2216 8.0420 8.1488 8.2847 8.3317 8.9889 9.0910 9.3456 9.4304 9.6688 9.7141 10.0633 10.1996 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 0.0000 0.0000 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 =-0.5000-0.8367-0.1403 ( 8246 PWs) bands (ev): -8.6463 -8.6463 -8.6444 -8.6444 -7.0372 -7.0372 -7.0334 -7.0334 -5.8672 -5.8672 -5.8661 -5.8661 -5.8383 -5.8383 -5.8341 -5.8341 -5.5863 -5.5863 -5.5793 -5.5793 -3.6989 -3.6989 -3.6908 -3.6908 -3.6631 -3.6631 -3.6587 -3.6587 -3.6226 -3.6226 -3.6218 -3.6218 -0.4305 -0.4305 -0.4050 -0.4050 0.3440 0.3440 0.3546 0.3546 1.5383 1.5383 1.6113 1.6113 1.8995 1.8995 1.9061 1.9061 2.6188 2.6188 2.6514 2.6514 3.5935 3.5935 3.6224 3.6224 4.5371 4.5371 4.5378 4.5378 5.0420 5.0420 5.0951 5.0951 5.7245 5.7245 5.7516 5.7516 7.6158 7.6158 7.6473 7.6473 8.7977 8.7977 8.9155 8.9155 9.5639 9.5639 9.6400 9.6400 9.8562 9.8562 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 0.0000 0.0000 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 6.7249 ev ! total energy = -359.16945221 Ry Harris-Foulkes estimate = -359.16945220 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -68.23336513 Ry hartree contribution = 70.72897978 Ry xc contribution = -94.79091234 Ry ewald contribution = -266.87415451 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file TlBSe3.save init_run : 13.07s CPU 21.19s WALL ( 1 calls) electrons : 593.93s CPU 607.23s WALL ( 1 calls) Called by init_run: wfcinit : 8.77s CPU 9.84s WALL ( 1 calls) potinit : 0.93s CPU 2.22s WALL ( 1 calls) Called by electrons: c_bands : 505.38s CPU 515.36s WALL ( 23 calls) sum_band : 80.36s CPU 81.73s WALL ( 23 calls) v_of_rho : 0.80s CPU 1.47s WALL ( 23 calls) v_h : 0.04s CPU 0.04s WALL ( 23 calls) v_xc : 0.77s CPU 1.10s WALL ( 23 calls) newd : 6.73s CPU 7.02s WALL ( 23 calls) mix_rho : 0.81s CPU 1.91s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.68s CPU 1.00s WALL ( 1692 calls) cegterg : 493.14s CPU 502.88s WALL ( 828 calls) Called by sum_band: sum_band:bec : 2.88s CPU 3.16s WALL ( 828 calls) addusdens : 3.53s CPU 3.61s WALL ( 23 calls) Called by *egterg: h_psi : 309.34s CPU 312.81s WALL ( 3023 calls) s_psi : 16.37s CPU 16.40s WALL ( 3023 calls) g_psi : 0.50s CPU 0.48s WALL ( 2159 calls) cdiaghg : 95.51s CPU 95.40s WALL ( 2951 calls) cegterg:over : 33.82s CPU 33.49s WALL ( 2159 calls) cegterg:upda : 9.14s CPU 9.74s WALL ( 2159 calls) cegterg:last : 5.44s CPU 5.66s WALL ( 828 calls) Called by h_psi: h_psi:vloc : 271.01s CPU 273.31s WALL ( 3023 calls) h_psi:vnl : 37.71s CPU 38.68s WALL ( 3023 calls) add_vuspsi : 13.49s CPU 14.51s WALL ( 3023 calls) General routines calbec : 33.94s CPU 33.69s WALL ( 3851 calls) fft : 1.51s CPU 2.49s WALL ( 707 calls) ffts : 0.12s CPU 0.12s WALL ( 184 calls) fftw : 303.68s CPU 306.07s WALL ( 791628 calls) interpolate : 0.45s CPU 0.48s WALL ( 184 calls) Parallel routines fft_scatter : 163.89s CPU 165.36s WALL ( 792519 calls) PWSCF : 10m22.02s CPU 11m20.65s WALL This run was terminated on: 19:55: 0 27Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=