Program PWSCF v.5.4.0 starts on 22Mar2017 at 4:48:36 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 26 7 2290 1105 161 Max 43 27 8 2297 1119 166 Sum 3065 1885 525 165129 80089 11729 bravais-lattice index = 14 lattice parameter (alat) = 12.7481 a.u. unit-cell volume = 1676.2908 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.748092 celldm(2)= 0.731841 celldm(3)= 1.150904 celldm(4)= 0.277818 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 0.731841 0.000000 ) a(3) = ( 0.000000 0.319742 1.105598 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.366417 -0.395171 ) b(3) = ( 0.000000 0.000000 0.904488 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 PseudoPot. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Te 6.00 127.60000 Te( 1.00) No symmetry found (note: 1 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 23 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3014961), wk = 0.0444444 k( 3) = ( 0.0000000 0.2732834 -0.0790342), wk = 0.0444444 k( 4) = ( 0.0000000 0.2732834 0.2224619), wk = 0.0444444 k( 5) = ( 0.0000000 0.2732834 -0.3805303), wk = 0.0444444 k( 6) = ( 0.0000000 0.5465667 -0.1580685), wk = 0.0444444 k( 7) = ( 0.0000000 0.5465667 0.1434276), wk = 0.0444444 k( 8) = ( 0.0000000 0.5465667 -0.4595645), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.3014961), wk = 0.0444444 k( 11) = ( 0.3333333 0.2732834 -0.0790342), wk = 0.0444444 k( 12) = ( 0.3333333 0.2732834 0.2224619), wk = 0.0444444 k( 13) = ( 0.3333333 0.2732834 -0.3805303), wk = 0.0444444 k( 14) = ( 0.3333333 0.5465667 -0.1580685), wk = 0.0444444 k( 15) = ( 0.3333333 0.5465667 0.1434276), wk = 0.0444444 k( 16) = ( 0.3333333 0.5465667 -0.4595645), wk = 0.0444444 k( 17) = ( 0.3333333 -0.0000000 -0.3014961), wk = 0.0444444 k( 18) = ( 0.3333333 -0.2732834 0.0790342), wk = 0.0444444 k( 19) = ( 0.3333333 -0.2732834 -0.2224619), wk = 0.0444444 k( 20) = ( 0.3333333 -0.2732834 0.3805303), wk = 0.0444444 k( 21) = ( 0.3333333 -0.5465667 0.1580685), wk = 0.0444444 k( 22) = ( 0.3333333 -0.5465667 -0.1434276), wk = 0.0444444 k( 23) = ( 0.3333333 -0.5465667 0.4595645), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0444444 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0444444 k( 11) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0444444 k( 13) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0444444 k( 14) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0444444 k( 15) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0444444 k( 16) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0444444 k( 17) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0444444 k( 18) = ( 0.3333333 -0.2000000 0.0000000), wk = 0.0444444 k( 19) = ( 0.3333333 -0.2000000 -0.3333333), wk = 0.0444444 k( 20) = ( 0.3333333 -0.2000000 0.3333333), wk = 0.0444444 k( 21) = ( 0.3333333 -0.4000000 -0.0000000), wk = 0.0444444 k( 22) = ( 0.3333333 -0.4000000 -0.3333333), wk = 0.0444444 k( 23) = ( 0.3333333 -0.4000000 0.3333333), wk = 0.0444444 Dense grid: 165129 G-vectors FFT dimensions: ( 75, 54, 90) Smooth grid: 80089 G-vectors FFT dimensions: ( 60, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 292, 100) NL pseudopotentials 0.55 Mb ( 146, 248) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2294) G-vector shells 0.02 Mb ( 2267) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.78 Mb ( 292, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.76 Mb ( 248, 2, 100) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 83.96190, renormalised to 84.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 21.5 secs total energy = -530.14012413 Ry Harris-Foulkes estimate = -532.92874318 Ry estimated scf accuracy < 3.51052288 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-03, avg # of iterations = 4.0 total cpu time spent up to now is 39.9 secs total energy = -527.42951034 Ry Harris-Foulkes estimate = -535.51302265 Ry estimated scf accuracy < 27.41748834 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-03, avg # of iterations = 4.0 total cpu time spent up to now is 58.6 secs total energy = -531.90810593 Ry Harris-Foulkes estimate = -532.59577268 Ry estimated scf accuracy < 2.29712910 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-03, avg # of iterations = 2.0 total cpu time spent up to now is 69.2 secs total energy = -532.06727851 Ry Harris-Foulkes estimate = -532.13364849 Ry estimated scf accuracy < 0.41572709 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-04, avg # of iterations = 3.0 total cpu time spent up to now is 80.7 secs total energy = -532.06048344 Ry Harris-Foulkes estimate = -532.08864611 Ry estimated scf accuracy < 0.17603474 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 3.0 total cpu time spent up to now is 92.6 secs total energy = -532.04285119 Ry Harris-Foulkes estimate = -532.06755547 Ry estimated scf accuracy < 0.07637563 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-05, avg # of iterations = 4.2 total cpu time spent up to now is 105.9 secs total energy = -532.05123246 Ry Harris-Foulkes estimate = -532.05203032 Ry estimated scf accuracy < 0.00220798 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-06, avg # of iterations = 6.4 total cpu time spent up to now is 125.2 secs total energy = -532.05187091 Ry Harris-Foulkes estimate = -532.05190585 Ry estimated scf accuracy < 0.00012173 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 3.0 total cpu time spent up to now is 140.0 secs total energy = -532.05187900 Ry Harris-Foulkes estimate = -532.05191342 Ry estimated scf accuracy < 0.00008646 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 2.0 total cpu time spent up to now is 153.0 secs total energy = -532.05189277 Ry Harris-Foulkes estimate = -532.05189689 Ry estimated scf accuracy < 0.00001023 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 2.8 total cpu time spent up to now is 165.7 secs total energy = -532.05189451 Ry Harris-Foulkes estimate = -532.05189539 Ry estimated scf accuracy < 0.00000196 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-09, avg # of iterations = 3.0 total cpu time spent up to now is 178.0 secs total energy = -532.05189492 Ry Harris-Foulkes estimate = -532.05189543 Ry estimated scf accuracy < 0.00000168 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-09, avg # of iterations = 1.0 total cpu time spent up to now is 187.7 secs total energy = -532.05189511 Ry Harris-Foulkes estimate = -532.05189512 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-11, avg # of iterations = 4.0 total cpu time spent up to now is 204.0 secs total energy = -532.05189517 Ry Harris-Foulkes estimate = -532.05189518 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-11, avg # of iterations = 1.0 total cpu time spent up to now is 215.7 secs total energy = -532.05189517 Ry Harris-Foulkes estimate = -532.05189517 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-11, avg # of iterations = 2.0 total cpu time spent up to now is 227.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10019 PWs) bands (ev): -26.4116 -26.4116 -26.4097 -26.4097 -22.0235 -22.0235 -21.9731 -21.9731 -21.2180 -21.2180 -21.1825 -21.1825 -19.6891 -19.6891 -19.6804 -19.6804 -14.3777 -14.3777 -14.3576 -14.3576 -10.0819 -10.0819 -10.0776 -10.0776 -9.8417 -9.8417 -9.8364 -9.8364 -9.7653 -9.7653 -9.7591 -9.7591 -8.3438 -8.3438 -8.3095 -8.3095 -4.6472 -4.6472 -4.4917 -4.4917 -3.9548 -3.9548 -3.7970 -3.7970 -3.1955 -3.1955 -2.8877 -2.8877 -2.6688 -2.6688 -2.5712 -2.5712 -2.3042 -2.3042 -2.2478 -2.2478 -2.2049 -2.2049 -1.9211 -1.9211 -1.2505 -1.2505 -1.1287 -1.1287 -0.6212 -0.6212 -0.5540 -0.5540 -0.4297 -0.4297 -0.3989 -0.3989 0.1214 0.1214 0.3275 0.3275 1.2141 1.2141 1.4834 1.4834 2.2973 2.2973 2.3092 2.3092 4.3535 4.3535 5.0442 5.0442 6.9176 6.9176 7.0077 7.0077 7.3962 7.3962 7.5285 7.5285 7.8337 7.8337 8.8495 8.8495 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 0.0000 0.0000 0.0000 0.0000 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 0.3015 ( 10059 PWs) bands (ev): -26.4111 -26.4111 -26.4101 -26.4101 -22.0238 -22.0238 -21.9734 -21.9734 -21.2180 -21.2180 -21.1825 -21.1825 -19.6893 -19.6893 -19.6799 -19.6799 -14.3748 -14.3747 -14.3555 -14.3554 -10.0887 -10.0846 -10.0787 -10.0775 -9.8439 -9.8418 -9.8365 -9.8348 -9.7849 -9.7798 -9.7700 -9.7657 -8.3614 -8.3612 -8.2667 -8.2656 -4.6412 -4.6388 -4.4979 -4.4913 -3.9203 -3.9088 -3.8376 -3.8190 -3.2743 -3.2643 -2.8499 -2.8486 -2.6841 -2.6830 -2.5635 -2.5627 -2.2964 -2.2951 -2.2400 -2.2220 -2.1830 -2.1674 -1.9102 -1.9092 -1.2634 -1.2599 -1.1275 -1.1259 -0.6518 -0.6252 -0.5842 -0.5629 -0.4576 -0.4494 -0.3308 -0.3259 0.1523 0.1635 0.2905 0.2991 1.1899 1.1942 1.5055 1.5110 2.2760 2.2795 2.2826 2.2861 4.3412 4.3527 5.0224 5.0399 6.4288 6.4489 6.9959 7.0371 7.2921 7.3495 7.6253 7.6593 8.2975 8.3182 9.2536 9.3425 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 0.0000 0.0000 0.0000 0.0000 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 0.2733-0.0790 ( 9997 PWs) bands (ev): -26.4109 -26.4109 -26.4093 -26.4093 -22.0208 -22.0206 -21.9723 -21.9722 -21.2207 -21.2201 -21.1808 -21.1806 -19.6856 -19.6856 -19.6772 -19.6771 -14.3976 -14.3973 -14.3770 -14.3768 -10.0907 -10.0859 -10.0819 -10.0803 -9.8500 -9.8428 -9.8408 -9.8387 -9.7783 -9.7746 -9.7683 -9.7647 -8.3490 -8.3482 -8.3168 -8.3149 -4.6842 -4.6594 -4.4968 -4.4802 -3.8848 -3.8626 -3.7983 -3.7870 -3.1918 -3.1876 -2.8747 -2.8727 -2.6558 -2.6526 -2.5547 -2.5544 -2.3343 -2.3062 -2.2868 -2.2528 -2.2096 -2.1868 -1.8907 -1.8825 -1.1024 -1.0889 -1.0420 -1.0341 -0.6320 -0.6218 -0.5166 -0.5131 -0.5022 -0.4821 -0.3138 -0.2920 0.0950 0.1105 0.3138 0.3190 1.2124 1.2271 1.4755 1.4916 2.1491 2.1525 2.1875 2.1935 4.2882 4.3138 5.0134 5.0342 6.4529 6.4801 6.9753 7.0505 7.3263 7.3771 7.5732 7.6083 8.1355 8.2268 9.0731 9.1596 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 0.0000 0.0000 0.0000 0.0000 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 0.2733 0.2225 ( 10006 PWs) bands (ev): -26.4107 -26.4107 -26.4096 -26.4096 -22.0210 -22.0207 -21.9720 -21.9719 -21.2206 -21.2200 -21.1811 -21.1809 -19.6850 -19.6850 -19.6776 -19.6776 -14.3990 -14.3987 -14.3771 -14.3768 -10.0887 -10.0830 -10.0812 -10.0791 -9.8471 -9.8427 -9.8413 -9.8379 -9.7721 -9.7634 -9.7621 -9.7604 -8.3855 -8.3848 -8.3005 -8.2990 -4.6792 -4.6552 -4.4991 -4.4769 -3.8811 -3.8679 -3.7975 -3.7637 -3.2695 -3.2584 -2.8384 -2.8352 -2.6481 -2.6430 -2.5740 -2.5720 -2.3288 -2.3082 -2.2961 -2.2617 -2.1913 -2.1646 -1.8885 -1.8813 -1.0962 -1.0897 -1.0385 -1.0300 -0.6312 -0.6126 -0.5645 -0.5592 -0.4091 -0.3908 -0.3783 -0.3635 0.1291 0.1577 0.3297 0.3337 1.1794 1.1966 1.5099 1.5239 2.1547 2.1563 2.1902 2.1972 4.2968 4.3245 4.9991 5.0018 6.2771 6.3121 7.0780 7.1010 7.2035 7.2597 7.6312 7.6986 8.2533 8.3211 9.4167 9.4346 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 0.0000 0.0000 0.0000 0.0000 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 0.2733-0.3805 ( 10022 PWs) bands (ev): -26.4104 -26.4104 -26.4098 -26.4098 -22.0211 -22.0209 -21.9725 -21.9723 -21.2207 -21.2201 -21.1809 -21.1807 -19.6859 -19.6858 -19.6766 -19.6766 -14.3950 -14.3947 -14.3752 -14.3750 -10.0936 -10.0899 -10.0841 -10.0802 -9.8495 -9.8456 -9.8408 -9.8378 -9.7911 -9.7870 -9.7749 -9.7740 -8.3672 -8.3663 -8.2771 -8.2763 -4.6794 -4.6518 -4.5009 -4.4827 -3.8438 -3.8356 -3.8301 -3.7979 -3.2717 -3.2620 -2.8325 -2.8295 -2.6576 -2.6520 -2.5604 -2.5588 -2.3263 -2.3030 -2.2661 -2.2333 -2.1973 -2.1712 -1.8737 -1.8668 -1.1060 -1.0956 -1.0393 -1.0285 -0.6483 -0.6304 -0.5601 -0.5391 -0.4793 -0.4677 -0.3152 -0.2933 0.1848 0.1903 0.2640 0.2820 1.1935 1.2096 1.4925 1.5110 2.1222 2.1258 2.1725 2.1792 4.2899 4.3126 5.0075 5.0240 6.3742 6.4383 6.8126 6.9213 7.1222 7.1823 7.5352 7.5581 8.6703 8.7726 9.3683 9.4492 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 0.0000 0.0000 0.0000 0.0000 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 0.5466-0.1581 ( 10005 PWs) bands (ev): -26.4099 -26.4099 -26.4088 -26.4088 -22.0163 -22.0161 -21.9709 -21.9708 -21.2243 -21.2240 -21.1782 -21.1781 -19.6799 -19.6799 -19.6718 -19.6718 -14.4289 -14.4287 -14.4082 -14.4080 -10.0988 -10.0957 -10.0900 -10.0874 -9.8569 -9.8525 -9.8463 -9.8440 -9.7907 -9.7898 -9.7839 -9.7796 -8.3567 -8.3563 -8.3284 -8.3273 -4.7011 -4.6874 -4.4951 -4.4843 -3.7959 -3.7845 -3.7367 -3.7229 -3.1634 -3.1602 -2.8675 -2.8664 -2.5969 -2.5901 -2.5517 -2.5457 -2.3759 -2.3457 -2.3207 -2.2957 -2.1521 -2.1452 -1.8586 -1.8541 -0.9453 -0.9389 -0.9252 -0.9130 -0.6085 -0.6022 -0.5452 -0.5367 -0.4598 -0.4462 -0.2668 -0.2584 0.1978 0.2100 0.3371 0.3402 1.2707 1.2815 1.5026 1.5198 1.8639 1.8736 1.9701 1.9767 4.2113 4.2283 4.9736 4.9838 5.9548 5.9628 6.6620 6.6763 7.5641 7.5815 7.6797 7.6956 8.8742 8.9936 9.4551 9.5252 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 0.0000 0.0000 0.0000 0.0000 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 0.5466 0.1434 ( 10000 PWs) bands (ev): -26.4098 -26.4098 -26.4090 -26.4090 -22.0164 -22.0162 -21.9702 -21.9701 -21.2242 -21.2239 -21.1786 -21.1785 -19.6785 -19.6785 -19.6733 -19.6732 -14.4336 -14.4335 -14.4097 -14.4095 -10.0917 -10.0883 -10.0877 -10.0849 -9.8522 -9.8481 -9.8469 -9.8450 -9.7682 -9.7671 -9.7621 -9.7604 -8.4070 -8.4065 -8.3326 -8.3320 -4.6998 -4.6870 -4.4897 -4.4772 -3.7784 -3.7645 -3.7529 -3.7348 -3.2479 -3.2372 -2.8209 -2.8189 -2.6101 -2.6061 -2.5452 -2.5399 -2.3892 -2.3731 -2.3231 -2.3118 -2.1412 -2.1352 -1.8492 -1.8445 -0.9806 -0.9773 -0.9228 -0.9086 -0.5790 -0.5772 -0.5461 -0.5353 -0.3965 -0.3842 -0.3123 -0.3058 0.1995 0.2267 0.3594 0.3689 1.2306 1.2435 1.5411 1.5550 1.9200 1.9274 1.9793 1.9855 4.2266 4.2453 4.9466 4.9529 5.8535 5.8564 6.7955 6.8032 7.5506 7.5736 7.7302 7.7877 8.6634 8.7404 9.5865 9.6095 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 0.0000 0.0000 0.0000 0.0000 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 0.5466-0.4596 ( 9984 PWs) bands (ev): -26.4095 -26.4095 -26.4092 -26.4092 -22.0164 -22.0163 -21.9705 -21.9704 -21.2242 -21.2239 -21.1785 -21.1784 -19.6793 -19.6792 -19.6724 -19.6723 -14.4312 -14.4309 -14.4086 -14.4084 -10.0960 -10.0933 -10.0881 -10.0842 -9.8546 -9.8500 -9.8471 -9.8434 -9.7838 -9.7739 -9.7727 -9.7719 -8.3952 -8.3948 -8.3183 -8.3173 -4.6994 -4.6842 -4.4941 -4.4802 -3.7922 -3.7851 -3.7340 -3.7092 -3.2489 -3.2416 -2.8195 -2.8178 -2.5865 -2.5833 -2.5626 -2.5588 -2.3897 -2.3625 -2.3220 -2.2984 -2.1432 -2.1344 -1.8414 -1.8389 -0.9679 -0.9589 -0.9143 -0.9055 -0.6047 -0.5957 -0.5579 -0.5549 -0.4108 -0.3996 -0.3101 -0.2981 0.2532 0.2607 0.3272 0.3430 1.2403 1.2542 1.5283 1.5453 1.8917 1.8996 1.9698 1.9776 4.2247 4.2390 4.9579 4.9630 5.8936 5.9147 6.7512 6.7959 7.4052 7.4499 7.6379 7.6611 9.0239 9.0740 9.4154 9.4997 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 10023 PWs) bands (ev): -26.4111 -26.4111 -26.4101 -26.4101 -22.0116 -22.0114 -21.9865 -21.9863 -21.2087 -21.2083 -21.1910 -21.1906 -19.6871 -19.6870 -19.6827 -19.6826 -14.3727 -14.3726 -14.3626 -14.3626 -10.0819 -10.0802 -10.0799 -10.0767 -9.8419 -9.8392 -9.8385 -9.8364 -9.7647 -9.7645 -9.7621 -9.7608 -8.3409 -8.3407 -8.3240 -8.3239 -4.5879 -4.5833 -4.5112 -4.5081 -3.8924 -3.8836 -3.8124 -3.7998 -3.1683 -3.1514 -3.0131 -3.0001 -2.6391 -2.6357 -2.5894 -2.5842 -2.3067 -2.3061 -2.2666 -2.2664 -2.1286 -2.1273 -1.9855 -1.9848 -1.2121 -1.2071 -1.1534 -1.1482 -0.6451 -0.6449 -0.6213 -0.6189 -0.3902 -0.3873 -0.3680 -0.3650 0.1750 0.1767 0.2753 0.2782 1.2662 1.2702 1.3989 1.4043 2.2950 2.2957 2.3019 2.3021 4.3437 4.3655 4.6614 4.6986 6.9777 7.1168 7.1630 7.2257 7.3495 7.4956 7.5863 7.6565 8.3845 8.3892 8.7152 8.7311 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.3015 ( 10011 PWs) bands (ev): -26.4108 -26.4108 -26.4103 -26.4103 -22.0119 -22.0117 -21.9868 -21.9865 -21.2087 -21.2083 -21.1910 -21.1906 -19.6870 -19.6870 -19.6823 -19.6823 -14.3699 -14.3699 -14.3603 -14.3602 -10.0876 -10.0841 -10.0812 -10.0762 -9.8431 -9.8402 -9.8384 -9.8348 -9.7824 -9.7769 -9.7750 -9.7697 -8.3435 -8.3421 -8.2963 -8.2949 -4.5833 -4.5803 -4.5140 -4.5094 -3.8720 -3.8627 -3.8306 -3.8155 -3.2157 -3.2022 -3.0124 -3.0028 -2.6496 -2.6446 -2.5872 -2.5795 -2.2895 -2.2880 -2.2544 -2.2525 -2.0979 -2.0959 -1.9663 -1.9653 -1.2130 -1.2084 -1.1489 -1.1454 -0.6210 -0.6076 -0.5451 -0.5408 -0.4647 -0.4571 -0.3742 -0.3718 0.1856 0.1932 0.2560 0.2582 1.2418 1.2455 1.3933 1.3964 2.2767 2.2780 2.2816 2.2829 4.3115 4.3260 4.6126 4.6396 6.8172 6.9471 7.1639 7.2434 7.3391 7.5183 7.5775 7.6970 8.6816 8.7264 8.9875 9.0571 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2733-0.0790 ( 10026 PWs) bands (ev): -26.4105 -26.4105 -26.4097 -26.4097 -22.0093 -22.0089 -21.9851 -21.9848 -21.2103 -21.2097 -21.1904 -21.1899 -19.6836 -19.6835 -19.6794 -19.6793 -14.3927 -14.3924 -14.3824 -14.3821 -10.0907 -10.0890 -10.0821 -10.0773 -9.8495 -9.8454 -9.8415 -9.8370 -9.7768 -9.7734 -9.7698 -9.7661 -8.3451 -8.3438 -8.3281 -8.3261 -4.6181 -4.5935 -4.5226 -4.5024 -3.8385 -3.8169 -3.7912 -3.7718 -3.1680 -3.1504 -3.0161 -3.0006 -2.6331 -2.6322 -2.5868 -2.5845 -2.3042 -2.2929 -2.2551 -2.2503 -2.1330 -2.1279 -1.9642 -1.9578 -1.0835 -1.0714 -1.0515 -1.0423 -0.6221 -0.6106 -0.5601 -0.5464 -0.4427 -0.4306 -0.3587 -0.3396 0.1572 0.1707 0.2628 0.2723 1.2664 1.2822 1.3965 1.4133 2.1576 2.1618 2.1774 2.1827 4.3035 4.3371 4.6352 4.6782 6.6670 6.6827 6.9493 7.0251 7.4933 7.5102 7.6435 7.7395 8.6017 8.6967 8.9400 9.0017 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2733 0.2225 ( 10010 PWs) bands (ev): -26.4104 -26.4104 -26.4098 -26.4098 -22.0094 -22.0090 -21.9849 -21.9846 -21.2103 -21.2097 -21.1906 -21.1901 -19.6833 -19.6832 -19.6796 -19.6795 -14.3938 -14.3935 -14.3829 -14.3826 -10.0876 -10.0856 -10.0812 -10.0777 -9.8462 -9.8441 -9.8412 -9.8374 -9.7695 -9.7654 -9.7629 -9.7612 -8.3685 -8.3665 -8.3255 -8.3235 -4.6152 -4.5900 -4.5243 -4.5005 -3.8373 -3.8176 -3.7934 -3.7611 -3.2178 -3.1998 -3.0171 -3.0042 -2.6231 -2.6216 -2.5907 -2.5874 -2.3020 -2.2944 -2.2557 -2.2507 -2.1182 -2.1108 -1.9544 -1.9495 -1.0749 -1.0682 -1.0451 -1.0375 -0.6356 -0.6237 -0.5975 -0.5933 -0.3877 -0.3713 -0.3629 -0.3479 0.1804 0.2023 0.2826 0.2889 1.2413 1.2580 1.4023 1.4168 2.1667 2.1699 2.1843 2.1902 4.2953 4.3257 4.6093 4.6443 6.5492 6.6150 7.0081 7.0303 7.3674 7.4510 7.6491 7.7460 8.7846 8.8619 9.1270 9.1615 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2733-0.3805 ( 10018 PWs) bands (ev): -26.4102 -26.4102 -26.4099 -26.4099 -22.0095 -22.0092 -21.9853 -21.9850 -21.2103 -21.2097 -21.1905 -21.1900 -19.6836 -19.6835 -19.6790 -19.6789 -14.3904 -14.3901 -14.3804 -14.3801 -10.0945 -10.0921 -10.0837 -10.0776 -9.8505 -9.8467 -9.8417 -9.8366 -9.7877 -9.7842 -9.7788 -9.7757 -8.3483 -8.3472 -8.3030 -8.3020 -4.6166 -4.5896 -4.5262 -4.5044 -3.8188 -3.8123 -3.7994 -3.7789 -3.2154 -3.2008 -3.0127 -3.0006 -2.6358 -2.6325 -2.5919 -2.5859 -2.2917 -2.2838 -2.2421 -2.2379 -2.1025 -2.0956 -1.9367 -1.9322 -1.0821 -1.0734 -1.0485 -1.0394 -0.6042 -0.5905 -0.5389 -0.5326 -0.4666 -0.4521 -0.3688 -0.3486 0.1970 0.2028 0.2404 0.2531 1.2426 1.2588 1.3862 1.4034 2.1388 2.1428 2.1642 2.1699 4.2814 4.3083 4.5957 4.6310 6.6329 6.6868 6.9999 7.0423 7.3383 7.3884 7.6228 7.6998 8.9491 9.0736 9.1751 9.2371 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5466-0.1581 ( 10002 PWs) bands (ev): -26.4096 -26.4096 -26.4091 -26.4091 -22.0053 -22.0051 -21.9827 -21.9824 -21.2125 -21.2121 -21.1895 -21.1891 -19.6780 -19.6780 -19.6740 -19.6739 -14.4245 -14.4243 -14.4141 -14.4140 -10.1037 -10.1003 -10.0878 -10.0809 -9.8622 -9.8554 -9.8470 -9.8405 -9.7894 -9.7864 -9.7824 -9.7784 -8.3517 -8.3480 -8.3367 -8.3333 -4.6327 -4.6182 -4.5279 -4.5150 -3.7589 -3.7418 -3.7292 -3.7095 -3.1491 -3.1322 -3.0159 -2.9974 -2.6064 -2.6010 -2.5788 -2.5761 -2.3086 -2.2961 -2.2629 -2.2563 -2.1072 -2.1017 -1.9371 -1.9306 -0.9392 -0.9312 -0.9226 -0.9131 -0.5904 -0.5828 -0.5568 -0.5478 -0.4145 -0.4015 -0.3195 -0.3089 0.2249 0.2390 0.2947 0.3054 1.3188 1.3337 1.4344 1.4516 1.8950 1.9033 1.9478 1.9548 4.2539 4.2808 4.5987 4.6339 6.1574 6.1719 6.5462 6.5867 7.7554 7.7947 7.8351 7.8838 9.0331 9.1330 9.3281 9.3952 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5466 0.1434 ( 9979 PWs) bands (ev): -26.4096 -26.4096 -26.4092 -26.4092 -22.0052 -22.0049 -21.9822 -21.9819 -21.2126 -21.2121 -21.1898 -21.1894 -19.6774 -19.6773 -19.6747 -19.6746 -14.4285 -14.4283 -14.4165 -14.4163 -10.0933 -10.0913 -10.0866 -10.0821 -9.8537 -9.8488 -9.8474 -9.8423 -9.7673 -9.7652 -9.7626 -9.7604 -8.3891 -8.3879 -8.3519 -8.3504 -4.6304 -4.6165 -4.5239 -4.5105 -3.7496 -3.7375 -3.7301 -3.7140 -3.2082 -3.1884 -3.0183 -3.0015 -2.6168 -2.6071 -2.5737 -2.5680 -2.3106 -2.3005 -2.2699 -2.2658 -2.0930 -2.0868 -1.9202 -1.9144 -0.9670 -0.9605 -0.9366 -0.9243 -0.5815 -0.5767 -0.5631 -0.5542 -0.3687 -0.3565 -0.3279 -0.3186 0.2457 0.2641 0.3270 0.3321 1.2920 1.3047 1.4457 1.4583 1.9435 1.9502 1.9730 1.9792 4.2627 4.2870 4.5909 4.6216 6.0983 6.1072 6.5875 6.6073 7.6973 7.7117 7.7925 7.8287 9.0243 9.0878 9.3238 9.3489 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5466-0.4596 ( 10001 PWs) bands (ev): -26.4094 -26.4094 -26.4093 -26.4093 -22.0053 -22.0051 -21.9824 -21.9821 -21.2126 -21.2121 -21.1897 -21.1893 -19.6777 -19.6776 -19.6742 -19.6742 -14.4264 -14.4261 -14.4150 -14.4148 -10.0990 -10.0966 -10.0864 -10.0806 -9.8574 -9.8514 -9.8472 -9.8414 -9.7806 -9.7763 -9.7715 -9.7693 -8.3763 -8.3758 -8.3378 -8.3368 -4.6317 -4.6155 -4.5277 -4.5125 -3.7569 -3.7437 -3.7261 -3.7029 -3.2054 -3.1881 -3.0143 -2.9980 -2.6100 -2.5984 -2.5852 -2.5779 -2.3053 -2.2971 -2.2614 -2.2557 -2.0883 -2.0809 -1.9117 -1.9072 -0.9546 -0.9476 -0.9263 -0.9197 -0.5961 -0.5900 -0.5692 -0.5667 -0.3758 -0.3667 -0.3271 -0.3170 0.2676 0.2740 0.3061 0.3177 1.2934 1.3071 1.4350 1.4496 1.9214 1.9282 1.9596 1.9669 4.2559 4.2775 4.5850 4.6145 6.1320 6.1339 6.5918 6.6174 7.6426 7.6897 7.7948 7.8437 9.1442 9.1641 9.3176 9.3704 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.3015 ( 10011 PWs) bands (ev): -26.4108 -26.4108 -26.4103 -26.4103 -22.0119 -22.0117 -21.9868 -21.9865 -21.2087 -21.2083 -21.1910 -21.1906 -19.6870 -19.6870 -19.6823 -19.6823 -14.3699 -14.3699 -14.3603 -14.3602 -10.0876 -10.0841 -10.0812 -10.0762 -9.8431 -9.8402 -9.8384 -9.8348 -9.7824 -9.7769 -9.7750 -9.7697 -8.3435 -8.3421 -8.2963 -8.2949 -4.5833 -4.5803 -4.5140 -4.5094 -3.8720 -3.8627 -3.8306 -3.8155 -3.2157 -3.2022 -3.0124 -3.0028 -2.6496 -2.6446 -2.5872 -2.5795 -2.2895 -2.2880 -2.2544 -2.2525 -2.0979 -2.0959 -1.9663 -1.9653 -1.2130 -1.2084 -1.1489 -1.1454 -0.6210 -0.6076 -0.5451 -0.5408 -0.4647 -0.4571 -0.3742 -0.3718 0.1856 0.1932 0.2560 0.2582 1.2418 1.2455 1.3933 1.3964 2.2767 2.2779 2.2817 2.2829 4.3115 4.3260 4.6126 4.6396 6.8172 6.9471 7.1639 7.2434 7.3391 7.5184 7.5775 7.6970 8.6816 8.7264 8.9875 9.0571 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2733 0.0790 ( 10026 PWs) bands (ev): -26.4105 -26.4105 -26.4097 -26.4097 -22.0093 -22.0089 -21.9851 -21.9848 -21.2103 -21.2097 -21.1904 -21.1899 -19.6836 -19.6835 -19.6794 -19.6793 -14.3928 -14.3924 -14.3824 -14.3821 -10.0907 -10.0890 -10.0821 -10.0773 -9.8495 -9.8454 -9.8415 -9.8370 -9.7768 -9.7734 -9.7698 -9.7661 -8.3451 -8.3438 -8.3281 -8.3260 -4.6181 -4.5935 -4.5226 -4.5024 -3.8385 -3.8169 -3.7912 -3.7718 -3.1680 -3.1504 -3.0161 -3.0006 -2.6331 -2.6322 -2.5868 -2.5845 -2.3042 -2.2929 -2.2551 -2.2503 -2.1330 -2.1279 -1.9642 -1.9578 -1.0835 -1.0714 -1.0515 -1.0423 -0.6221 -0.6106 -0.5601 -0.5464 -0.4427 -0.4306 -0.3587 -0.3396 0.1572 0.1707 0.2628 0.2723 1.2664 1.2822 1.3965 1.4133 2.1576 2.1618 2.1774 2.1827 4.3035 4.3371 4.6352 4.6782 6.6670 6.6827 6.9493 7.0251 7.4933 7.5102 7.6435 7.7395 8.6017 8.6966 8.9400 9.0017 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2733-0.2225 ( 10010 PWs) bands (ev): -26.4104 -26.4104 -26.4098 -26.4098 -22.0094 -22.0090 -21.9849 -21.9846 -21.2103 -21.2097 -21.1906 -21.1901 -19.6833 -19.6832 -19.6796 -19.6795 -14.3939 -14.3935 -14.3829 -14.3825 -10.0876 -10.0856 -10.0812 -10.0777 -9.8462 -9.8441 -9.8412 -9.8374 -9.7695 -9.7654 -9.7629 -9.7612 -8.3685 -8.3665 -8.3255 -8.3235 -4.6152 -4.5900 -4.5243 -4.5005 -3.8373 -3.8176 -3.7934 -3.7611 -3.2178 -3.1998 -3.0171 -3.0042 -2.6231 -2.6216 -2.5907 -2.5874 -2.3020 -2.2944 -2.2557 -2.2507 -2.1182 -2.1108 -1.9544 -1.9495 -1.0749 -1.0682 -1.0451 -1.0375 -0.6356 -0.6237 -0.5975 -0.5933 -0.3877 -0.3713 -0.3629 -0.3479 0.1804 0.2023 0.2826 0.2889 1.2413 1.2580 1.4023 1.4168 2.1667 2.1699 2.1842 2.1901 4.2953 4.3257 4.6093 4.6443 6.5492 6.6150 7.0081 7.0303 7.3675 7.4510 7.6491 7.7460 8.7846 8.8619 9.1271 9.1615 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2733 0.3805 ( 10018 PWs) bands (ev): -26.4102 -26.4102 -26.4099 -26.4099 -22.0095 -22.0092 -21.9853 -21.9850 -21.2103 -21.2097 -21.1905 -21.1900 -19.6836 -19.6835 -19.6790 -19.6789 -14.3904 -14.3901 -14.3804 -14.3801 -10.0945 -10.0921 -10.0836 -10.0776 -9.8505 -9.8467 -9.8417 -9.8366 -9.7877 -9.7842 -9.7788 -9.7757 -8.3483 -8.3472 -8.3030 -8.3020 -4.6166 -4.5896 -4.5262 -4.5044 -3.8188 -3.8123 -3.7994 -3.7789 -3.2154 -3.2008 -3.0127 -3.0006 -2.6358 -2.6325 -2.5919 -2.5859 -2.2917 -2.2838 -2.2421 -2.2379 -2.1025 -2.0956 -1.9367 -1.9322 -1.0821 -1.0734 -1.0485 -1.0394 -0.6042 -0.5905 -0.5389 -0.5326 -0.4666 -0.4521 -0.3688 -0.3486 0.1970 0.2028 0.2404 0.2531 1.2426 1.2588 1.3862 1.4034 2.1389 2.1428 2.1641 2.1699 4.2814 4.3083 4.5957 4.6310 6.6329 6.6868 6.9999 7.0423 7.3383 7.3884 7.6228 7.6998 8.9490 9.0736 9.1750 9.2371 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5466 0.1581 ( 10002 PWs) bands (ev): -26.4096 -26.4096 -26.4091 -26.4091 -22.0053 -22.0051 -21.9827 -21.9824 -21.2125 -21.2121 -21.1895 -21.1891 -19.6780 -19.6780 -19.6740 -19.6739 -14.4245 -14.4243 -14.4141 -14.4139 -10.1037 -10.1003 -10.0878 -10.0809 -9.8622 -9.8553 -9.8470 -9.8405 -9.7894 -9.7864 -9.7824 -9.7784 -8.3517 -8.3480 -8.3367 -8.3333 -4.6327 -4.6182 -4.5279 -4.5150 -3.7589 -3.7418 -3.7292 -3.7095 -3.1491 -3.1322 -3.0159 -2.9974 -2.6064 -2.6010 -2.5788 -2.5761 -2.3086 -2.2961 -2.2629 -2.2563 -2.1072 -2.1017 -1.9371 -1.9306 -0.9392 -0.9312 -0.9226 -0.9131 -0.5904 -0.5828 -0.5568 -0.5478 -0.4145 -0.4015 -0.3195 -0.3089 0.2249 0.2390 0.2947 0.3054 1.3188 1.3337 1.4344 1.4516 1.8950 1.9033 1.9478 1.9548 4.2539 4.2808 4.5987 4.6339 6.1574 6.1719 6.5462 6.5867 7.7554 7.7947 7.8351 7.8838 9.0330 9.1330 9.3281 9.3952 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5466-0.1434 ( 9979 PWs) bands (ev): -26.4096 -26.4096 -26.4092 -26.4092 -22.0052 -22.0049 -21.9822 -21.9819 -21.2126 -21.2121 -21.1898 -21.1894 -19.6774 -19.6773 -19.6747 -19.6746 -14.4285 -14.4283 -14.4165 -14.4163 -10.0933 -10.0913 -10.0866 -10.0821 -9.8537 -9.8488 -9.8474 -9.8423 -9.7673 -9.7652 -9.7626 -9.7604 -8.3891 -8.3879 -8.3519 -8.3504 -4.6304 -4.6165 -4.5239 -4.5105 -3.7496 -3.7375 -3.7301 -3.7140 -3.2082 -3.1884 -3.0183 -3.0015 -2.6168 -2.6071 -2.5737 -2.5680 -2.3106 -2.3005 -2.2699 -2.2658 -2.0930 -2.0868 -1.9202 -1.9144 -0.9670 -0.9605 -0.9366 -0.9243 -0.5815 -0.5767 -0.5631 -0.5542 -0.3687 -0.3565 -0.3279 -0.3186 0.2457 0.2641 0.3270 0.3321 1.2920 1.3047 1.4457 1.4583 1.9435 1.9502 1.9730 1.9792 4.2627 4.2870 4.5909 4.6216 6.0983 6.1072 6.5875 6.6073 7.6973 7.7117 7.7925 7.8287 9.0243 9.0877 9.3239 9.3490 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5466 0.4596 ( 10001 PWs) bands (ev): -26.4094 -26.4094 -26.4093 -26.4093 -22.0053 -22.0051 -21.9824 -21.9821 -21.2126 -21.2121 -21.1897 -21.1893 -19.6777 -19.6776 -19.6742 -19.6742 -14.4264 -14.4261 -14.4151 -14.4148 -10.0990 -10.0966 -10.0864 -10.0806 -9.8574 -9.8514 -9.8472 -9.8414 -9.7806 -9.7763 -9.7715 -9.7693 -8.3763 -8.3758 -8.3378 -8.3368 -4.6317 -4.6155 -4.5277 -4.5125 -3.7569 -3.7437 -3.7261 -3.7029 -3.2054 -3.1881 -3.0143 -2.9980 -2.6100 -2.5984 -2.5852 -2.5779 -2.3053 -2.2971 -2.2614 -2.2557 -2.0883 -2.0809 -1.9117 -1.9072 -0.9546 -0.9476 -0.9263 -0.9197 -0.5961 -0.5900 -0.5692 -0.5667 -0.3757 -0.3667 -0.3271 -0.3170 0.2676 0.2740 0.3061 0.3177 1.2934 1.3071 1.4350 1.4496 1.9214 1.9282 1.9596 1.9669 4.2559 4.2775 4.5850 4.6145 6.1320 6.1339 6.5918 6.6174 7.6426 7.6897 7.7948 7.8437 9.1442 9.1641 9.3176 9.3704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.8726 ev ! total energy = -532.05189517 Ry Harris-Foulkes estimate = -532.05189517 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -297.39695044 Ry hartree contribution = 188.56789079 Ry xc contribution = -128.28574361 Ry ewald contribution = -294.93709191 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file KTeOF3.save init_run : 9.98s CPU 5.46s WALL ( 1 calls) electrons : 344.38s CPU 218.75s WALL ( 1 calls) Called by init_run: wfcinit : 8.32s CPU 4.33s WALL ( 1 calls) potinit : 0.24s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 281.86s CPU 185.19s WALL ( 16 calls) sum_band : 55.84s CPU 30.02s WALL ( 16 calls) v_of_rho : 0.50s CPU 0.26s WALL ( 17 calls) v_h : 0.03s CPU 0.02s WALL ( 17 calls) v_xc : 0.47s CPU 0.24s WALL ( 17 calls) newd : 5.51s CPU 2.91s WALL ( 17 calls) mix_rho : 0.42s CPU 0.22s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.77s CPU 0.39s WALL ( 759 calls) cegterg : 275.61s CPU 181.89s WALL ( 368 calls) Called by sum_band: sum_band:bec : 6.80s CPU 3.47s WALL ( 368 calls) addusdens : 2.31s CPU 1.45s WALL ( 16 calls) Called by *egterg: h_psi : 181.14s CPU 108.88s WALL ( 1512 calls) s_psi : 10.46s CPU 6.19s WALL ( 1512 calls) g_psi : 0.16s CPU 0.10s WALL ( 1121 calls) cdiaghg : 65.06s CPU 52.94s WALL ( 1489 calls) cegterg:over : 8.76s CPU 6.66s WALL ( 1121 calls) cegterg:upda : 6.48s CPU 4.21s WALL ( 1121 calls) cegterg:last : 1.46s CPU 1.45s WALL ( 368 calls) cdiaghg:chol : 2.22s CPU 1.83s WALL ( 1489 calls) cdiaghg:inve : 1.46s CPU 1.24s WALL ( 1489 calls) cdiaghg:para : 4.01s CPU 3.33s WALL ( 2978 calls) Called by h_psi: h_psi:vloc : 158.62s CPU 95.37s WALL ( 1512 calls) h_psi:vnl : 22.18s CPU 13.30s WALL ( 1512 calls) add_vuspsi : 11.80s CPU 6.99s WALL ( 1512 calls) General routines calbec : 15.43s CPU 8.90s WALL ( 1880 calls) fft : 1.73s CPU 0.96s WALL ( 511 calls) ffts : 0.21s CPU 0.12s WALL ( 132 calls) fftw : 191.54s CPU 112.93s WALL ( 450632 calls) interpolate : 0.68s CPU 0.37s WALL ( 132 calls) Parallel routines fft_scatter : 145.70s CPU 86.15s WALL ( 451275 calls) PWSCF : 6m 5.17s CPU 3m57.40s WALL This run was terminated on: 4:52:34 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=