Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 8:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 86 56 17 2856 1521 252 Max 87 57 18 2858 1555 255 Sum 3115 2045 619 102841 55321 9147 bravais-lattice index = 14 lattice parameter (alat) = 12.4942 a.u. unit-cell volume = 1314.4270 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 278.0000 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)= 12.494190 celldm(2)= 1.000000 celldm(3)= 0.814926 celldm(4)= 0.210227 celldm(5)= 0.210227 celldm(6)= -0.435044 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.435044 0.900409 0.000000 ) a(3) = ( 0.171320 0.273044 0.748466 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.483162 -0.405154 ) b(2) = ( 0.000000 1.110606 -0.405154 ) b(3) = ( 0.000000 0.000000 1.336066 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Fe 8.00 55.84500 Fe( 1.00) K 9.00 39.09830 K( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2672132), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5344263), wk = 0.0250000 k( 4) = ( 0.0000000 0.2776515 -0.1012885), wk = 0.0250000 k( 5) = ( 0.0000000 0.2776515 0.1659247), wk = 0.0250000 k( 6) = ( 0.0000000 0.2776515 0.4331378), wk = 0.0250000 k( 7) = ( 0.0000000 0.2776515 -0.6357148), wk = 0.0250000 k( 8) = ( 0.0000000 0.2776515 -0.3685017), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5553029 0.2025770), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5553029 0.4697902), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5553029 0.7370034), wk = 0.0250000 k( 12) = ( 0.2500000 0.1207905 -0.1012885), wk = 0.0250000 k( 13) = ( 0.2500000 0.1207905 0.1659247), wk = 0.0250000 k( 14) = ( 0.2500000 0.1207905 0.4331378), wk = 0.0250000 k( 15) = ( 0.2500000 0.1207905 -0.6357148), wk = 0.0250000 k( 16) = ( 0.2500000 0.1207905 -0.3685017), wk = 0.0250000 k( 17) = ( 0.2500000 0.3984419 -0.2025770), wk = 0.0250000 k( 18) = ( 0.2500000 0.3984419 0.0646362), wk = 0.0250000 k( 19) = ( 0.2500000 0.3984419 0.3318493), wk = 0.0250000 k( 20) = ( 0.2500000 0.3984419 -0.7370034), wk = 0.0250000 k( 21) = ( 0.2500000 0.3984419 -0.4697902), wk = 0.0250000 k( 22) = ( 0.2500000 -0.4345125 0.1012885), wk = 0.0250000 k( 23) = ( 0.2500000 -0.4345125 0.3685017), wk = 0.0250000 k( 24) = ( 0.2500000 -0.4345125 0.6357148), wk = 0.0250000 k( 25) = ( 0.2500000 -0.4345125 -0.4331378), wk = 0.0250000 k( 26) = ( 0.2500000 -0.4345125 -0.1659247), wk = 0.0250000 k( 27) = ( 0.2500000 -0.1568610 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.1568610 0.2672132), wk = 0.0250000 k( 29) = ( 0.2500000 -0.1568610 0.5344263), wk = 0.0250000 k( 30) = ( 0.2500000 -0.1568610 -0.5344263), wk = 0.0250000 k( 31) = ( 0.2500000 -0.1568610 -0.2672132), wk = 0.0250000 k( 32) = ( -0.5000000 -0.2415810 0.2025770), wk = 0.0125000 k( 33) = ( -0.5000000 -0.2415810 0.4697902), wk = 0.0250000 k( 34) = ( -0.5000000 -0.2415810 0.7370034), wk = 0.0250000 k( 35) = ( -0.5000000 0.0360705 0.1012885), wk = 0.0250000 k( 36) = ( -0.5000000 0.0360705 0.3685017), wk = 0.0250000 k( 37) = ( -0.5000000 0.0360705 0.6357148), wk = 0.0250000 k( 38) = ( -0.5000000 0.0360705 -0.4331378), wk = 0.0250000 k( 39) = ( -0.5000000 0.0360705 -0.1659247), wk = 0.0250000 k( 40) = ( -0.5000000 -0.7968839 0.4051540), wk = 0.0125000 k( 41) = ( -0.5000000 -0.7968839 0.6723672), wk = 0.0250000 k( 42) = ( -0.5000000 -0.7968839 0.9395804), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 102841 G-vectors FFT dimensions: ( 72, 72, 60) Smooth grid: 55321 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 406, 70) NL pseudopotentials 0.84 Mb ( 203, 272) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2858) G-vector shells 0.02 Mb ( 2834) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.73 Mb ( 406, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.58 Mb ( 272, 2, 70) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 57.96113, renormalised to 58.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 66.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 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 = 5.81E-04, avg # of iterations = 3.5 total cpu time spent up to now is 29.2 secs total energy = -323.96463815 Ry Harris-Foulkes estimate = -324.21124708 Ry estimated scf accuracy < 0.34833260 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-04, avg # of iterations = 3.9 total cpu time spent up to now is 43.1 secs total energy = -323.19612697 Ry Harris-Foulkes estimate = -324.85335109 Ry estimated scf accuracy < 10.59757051 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 55.5 secs total energy = -324.09973201 Ry Harris-Foulkes estimate = -324.18413759 Ry estimated scf accuracy < 0.51102834 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-04, avg # of iterations = 1.5 total cpu time spent up to now is 64.5 secs total energy = -324.13152751 Ry Harris-Foulkes estimate = -324.13415018 Ry estimated scf accuracy < 0.01846182 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-05, avg # of iterations = 4.7 total cpu time spent up to now is 77.6 secs total energy = -324.13485831 Ry Harris-Foulkes estimate = -324.13520288 Ry estimated scf accuracy < 0.00092745 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 5.5 total cpu time spent up to now is 90.1 secs total energy = -324.13494452 Ry Harris-Foulkes estimate = -324.13499893 Ry estimated scf accuracy < 0.00016051 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-07, avg # of iterations = 2.2 total cpu time spent up to now is 100.8 secs total energy = -324.13497565 Ry Harris-Foulkes estimate = -324.13497678 Ry estimated scf accuracy < 0.00000483 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-09, avg # of iterations = 3.0 total cpu time spent up to now is 112.9 secs total energy = -324.13497645 Ry Harris-Foulkes estimate = -324.13497873 Ry estimated scf accuracy < 0.00000605 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.33E-09, avg # of iterations = 2.0 total cpu time spent up to now is 122.8 secs total energy = -324.13497749 Ry Harris-Foulkes estimate = -324.13497773 Ry estimated scf accuracy < 0.00000065 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 2.0 total cpu time spent up to now is 133.4 secs total energy = -324.13497761 Ry Harris-Foulkes estimate = -324.13497763 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-10, avg # of iterations = 1.3 total cpu time spent up to now is 142.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6917 PWs) bands (ev): -24.9926 -24.9926 -24.9801 -24.9801 -8.7421 -8.7421 -8.6829 -8.6829 -8.5084 -8.5084 -8.4409 -8.4409 -8.4387 -8.4387 -8.4036 -8.4036 -8.1418 -8.1418 -7.2411 -7.2411 -7.1959 -7.1959 -7.1442 -7.1442 -0.1056 -0.1056 0.7594 0.7594 1.4326 1.4326 1.4535 1.4535 1.5022 1.5022 1.5185 1.5185 1.8523 1.8523 1.9306 1.9306 1.9696 1.9696 1.9896 1.9896 2.7254 2.7254 3.4303 3.4303 3.7936 3.7936 3.9787 3.9787 4.0115 4.0115 4.6526 4.6526 4.7520 4.7520 5.0138 5.0138 5.3996 5.3996 5.9869 5.9869 6.0668 6.0668 6.2527 6.2527 8.0295 8.0295 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 0.0295 0.0295 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 0.2672 ( 6949 PWs) bands (ev): -24.9914 -24.9914 -24.9812 -24.9812 -8.7415 -8.7415 -8.7161 -8.7161 -8.5086 -8.5086 -8.4844 -8.4844 -8.4489 -8.4489 -8.4067 -8.4067 -7.9546 -7.9546 -7.3181 -7.3181 -7.1883 -7.1883 -7.1817 -7.1817 0.0322 0.0322 0.7406 0.7406 1.3226 1.3226 1.4360 1.4360 1.5565 1.5565 1.6288 1.6288 1.7056 1.7056 1.7547 1.7547 1.9553 1.9553 2.1701 2.1701 2.6468 2.6468 3.2427 3.2427 3.5184 3.5184 3.9940 3.9940 4.3908 4.3908 4.7569 4.7569 4.7895 4.7895 5.0221 5.0221 5.4883 5.4883 5.7840 5.7840 6.0352 6.0352 6.2100 6.2100 8.7166 8.7166 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 0.0162 0.0162 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 0.5344 ( 6952 PWs) bands (ev): -24.9881 -24.9881 -24.9842 -24.9842 -8.7504 -8.7504 -8.7438 -8.7438 -8.5217 -8.5217 -8.5100 -8.5100 -8.4335 -8.4335 -8.4116 -8.4116 -7.6836 -7.6836 -7.4911 -7.4911 -7.2237 -7.2237 -7.1878 -7.1878 0.3243 0.3243 0.5768 0.5768 1.2373 1.2373 1.2662 1.2662 1.5374 1.5374 1.5734 1.5734 1.8034 1.8034 1.9206 1.9206 1.9544 1.9544 2.2284 2.2284 2.5073 2.5073 2.6585 2.6585 3.6976 3.6976 3.8799 3.8799 4.6639 4.6639 4.8129 4.8129 4.9683 4.9683 5.0834 5.0834 5.6268 5.6268 5.6568 5.6568 6.1055 6.1055 6.1906 6.1906 9.6544 9.6545 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 0.4621 0.4621 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2777-0.1013 ( 6909 PWs) bands (ev): -24.9910 -24.9910 -24.9816 -24.9816 -8.7681 -8.7681 -8.7294 -8.7294 -8.5194 -8.5194 -8.4936 -8.4936 -8.4343 -8.4343 -8.3987 -8.3987 -7.9402 -7.9402 -7.2710 -7.2710 -7.2272 -7.2272 -7.1547 -7.1547 0.0487 0.0487 0.7620 0.7620 1.1671 1.1671 1.3496 1.3496 1.4128 1.4128 1.6313 1.6313 1.8178 1.8178 1.9675 1.9675 2.0403 2.0403 2.3123 2.3123 2.6043 2.6043 3.4704 3.4704 3.6285 3.6285 3.9854 3.9854 3.9978 3.9978 4.6798 4.6798 4.7375 4.7375 5.1033 5.1033 5.4099 5.4099 5.6794 5.6794 5.9193 5.9193 6.1711 6.1711 8.7384 8.7384 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 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 0.2777 0.1659 ( 6942 PWs) bands (ev): -24.9916 -24.9916 -24.9810 -24.9810 -8.7488 -8.7488 -8.7271 -8.7271 -8.5300 -8.5300 -8.4891 -8.4891 -8.4502 -8.4502 -8.4127 -8.4127 -7.9021 -7.9021 -7.3131 -7.3131 -7.2125 -7.2125 -7.1517 -7.1517 0.1185 0.1185 0.6878 0.6878 1.2973 1.2973 1.3706 1.3706 1.5709 1.5709 1.6322 1.6322 1.6760 1.6760 1.8445 1.8445 1.8694 1.8694 2.2723 2.2723 2.5865 2.5865 3.1861 3.1861 3.5205 3.5205 3.9847 3.9847 4.4379 4.4379 4.6624 4.6624 4.8050 4.8050 5.0465 5.0465 5.4882 5.4882 5.8297 5.8297 5.9546 5.9546 6.1566 6.1566 8.8199 8.8199 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 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2777 0.4331 ( 6938 PWs) bands (ev): -24.9900 -24.9900 -24.9822 -24.9822 -8.7648 -8.7648 -8.7435 -8.7435 -8.5344 -8.5344 -8.5015 -8.5015 -8.4403 -8.4403 -8.4178 -8.4178 -7.6594 -7.6594 -7.4874 -7.4874 -7.2314 -7.2314 -7.1653 -7.1653 0.3769 0.3769 0.6293 0.6293 1.2189 1.2189 1.3429 1.3429 1.4404 1.4404 1.6228 1.6228 1.7070 1.7070 1.8104 1.8104 1.9725 1.9725 2.2584 2.2584 2.4807 2.4807 2.6530 2.6530 3.6791 3.6791 3.8732 3.8732 4.6560 4.6560 4.8412 4.8412 4.8576 4.8576 5.1050 5.1050 5.6003 5.6003 5.7671 5.7671 5.9992 5.9992 6.1260 6.1260 9.6342 9.6342 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 0.9999 0.9999 0.9997 0.9997 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 0.2777-0.6357 ( 6923 PWs) bands (ev): -24.9874 -24.9874 -24.9848 -24.9848 -8.7734 -8.7734 -8.7456 -8.7456 -8.5518 -8.5518 -8.4921 -8.4921 -8.4423 -8.4423 -8.4057 -8.4057 -7.6628 -7.6628 -7.4213 -7.4213 -7.2711 -7.2711 -7.1785 -7.1785 0.3923 0.3923 0.6154 0.6154 1.1418 1.1418 1.1522 1.1522 1.5089 1.5089 1.5954 1.5954 1.8517 1.8517 1.8955 1.8955 2.0716 2.0716 2.3087 2.3087 2.4488 2.4488 2.5685 2.5685 3.7114 3.7114 3.8610 3.8610 4.6372 4.6372 4.6940 4.6940 5.0788 5.0788 5.1298 5.1298 5.6080 5.6080 5.6726 5.6726 6.0116 6.0116 6.1864 6.1864 9.5153 9.5153 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 0.0003 0.0003 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 0.2777-0.3685 ( 6930 PWs) bands (ev): -24.9886 -24.9886 -24.9839 -24.9839 -8.7838 -8.7838 -8.7384 -8.7384 -8.5374 -8.5374 -8.4944 -8.4944 -8.4401 -8.4401 -8.3932 -8.3932 -7.7955 -7.7955 -7.3110 -7.3110 -7.2850 -7.2850 -7.1637 -7.1637 0.1930 0.1930 0.7265 0.7265 1.1016 1.1016 1.2271 1.2271 1.4813 1.4813 1.6574 1.6574 1.7608 1.7608 1.9060 1.9060 2.0953 2.0953 2.3947 2.3947 2.5309 2.5309 3.1219 3.1219 3.5668 3.5668 3.9748 3.9748 4.3050 4.3050 4.6809 4.6809 4.8824 4.8824 5.1854 5.1854 5.4871 5.4871 5.5579 5.5579 5.9274 5.9274 6.1521 6.1521 9.4480 9.4480 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 0.9979 0.9979 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 = 0.0000-0.5553 0.2026 ( 6900 PWs) bands (ev): -24.9886 -24.9886 -24.9841 -24.9841 -8.8223 -8.8223 -8.7460 -8.7460 -8.5280 -8.5280 -8.5067 -8.5067 -8.4302 -8.4302 -8.3898 -8.3898 -7.7338 -7.7338 -7.4079 -7.4079 -7.2303 -7.2303 -7.1383 -7.1383 0.2902 0.2902 0.7267 0.7267 0.9215 0.9215 1.2506 1.2506 1.3634 1.3634 1.7120 1.7120 1.8005 1.8005 1.9676 1.9676 2.1986 2.1986 2.3691 2.3691 2.6763 2.6763 3.3560 3.3560 3.5473 3.5473 3.9807 3.9807 3.9970 3.9970 4.6895 4.6895 4.7667 4.7667 5.2977 5.2977 5.3265 5.3265 5.4384 5.4384 5.7028 5.7028 6.1427 6.1427 9.4685 9.4685 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 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 = 0.0000-0.5553 0.4698 ( 6925 PWs) bands (ev): -24.9891 -24.9891 -24.9833 -24.9833 -8.7957 -8.7957 -8.7448 -8.7448 -8.5554 -8.5554 -8.4891 -8.4891 -8.4524 -8.4524 -8.3938 -8.3938 -7.7338 -7.7338 -7.3688 -7.3688 -7.2524 -7.2524 -7.1444 -7.1444 0.3151 0.3151 0.6578 0.6578 1.0209 1.0209 1.2206 1.2206 1.4795 1.4795 1.6969 1.6969 1.7352 1.7352 1.9175 1.9175 2.0733 2.0733 2.4135 2.4135 2.5747 2.5747 3.0049 3.0049 3.5765 3.5765 3.9681 3.9681 4.3160 4.3160 4.7049 4.7049 4.8136 4.8136 5.2224 5.2224 5.5077 5.5077 5.5750 5.5750 5.7528 5.7528 6.2029 6.2029 9.4196 9.4196 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 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 = 0.0000-0.5553 0.7370 ( 6932 PWs) bands (ev): -24.9897 -24.9897 -24.9824 -24.9824 -8.7798 -8.7798 -8.7518 -8.7518 -8.5497 -8.5497 -8.5056 -8.5056 -8.4435 -8.4435 -8.4130 -8.4130 -7.6275 -7.6275 -7.4226 -7.4226 -7.2994 -7.2994 -7.1402 -7.1402 0.4322 0.4322 0.6895 0.6895 1.1093 1.1093 1.1611 1.1611 1.5168 1.5168 1.5969 1.5969 1.7819 1.7819 1.8279 1.8279 2.0559 2.0559 2.3703 2.3703 2.4117 2.4117 2.5101 2.5101 3.7038 3.7038 3.8574 3.8574 4.6385 4.6385 4.7383 4.7383 4.9119 4.9119 5.1692 5.1692 5.6940 5.6940 5.7364 5.7364 5.8370 5.8370 6.1252 6.1252 9.6830 9.6830 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 0.9820 0.9820 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 0.1208-0.1013 ( 6909 PWs) bands (ev): -24.9910 -24.9910 -24.9816 -24.9816 -8.7681 -8.7681 -8.7294 -8.7294 -8.5194 -8.5194 -8.4936 -8.4936 -8.4343 -8.4343 -8.3987 -8.3987 -7.9402 -7.9402 -7.2709 -7.2709 -7.2272 -7.2272 -7.1547 -7.1547 0.0487 0.0487 0.7620 0.7620 1.1671 1.1671 1.3496 1.3496 1.4128 1.4128 1.6313 1.6313 1.8178 1.8178 1.9674 1.9674 2.0403 2.0403 2.3123 2.3123 2.6043 2.6043 3.4704 3.4704 3.6285 3.6285 3.9854 3.9854 3.9978 3.9978 4.6798 4.6798 4.7375 4.7375 5.1033 5.1033 5.4099 5.4099 5.6794 5.6794 5.9193 5.9193 6.1711 6.1711 8.7384 8.7384 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 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 0.1208 0.1659 ( 6942 PWs) bands (ev): -24.9916 -24.9916 -24.9810 -24.9810 -8.7488 -8.7488 -8.7271 -8.7271 -8.5300 -8.5300 -8.4891 -8.4891 -8.4501 -8.4501 -8.4127 -8.4127 -7.9021 -7.9021 -7.3131 -7.3131 -7.2125 -7.2125 -7.1517 -7.1517 0.1185 0.1185 0.6878 0.6878 1.2973 1.2973 1.3706 1.3706 1.5709 1.5709 1.6322 1.6322 1.6760 1.6760 1.8445 1.8445 1.8694 1.8694 2.2723 2.2723 2.5865 2.5865 3.1861 3.1861 3.5205 3.5205 3.9847 3.9847 4.4379 4.4379 4.6624 4.6624 4.8050 4.8050 5.0465 5.0465 5.4882 5.4882 5.8297 5.8297 5.9546 5.9546 6.1566 6.1566 8.8199 8.8199 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 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1208 0.4331 ( 6938 PWs) bands (ev): -24.9900 -24.9900 -24.9822 -24.9822 -8.7648 -8.7648 -8.7435 -8.7435 -8.5344 -8.5344 -8.5015 -8.5015 -8.4403 -8.4403 -8.4178 -8.4178 -7.6594 -7.6594 -7.4874 -7.4874 -7.2314 -7.2314 -7.1654 -7.1654 0.3769 0.3769 0.6293 0.6293 1.2189 1.2189 1.3429 1.3429 1.4404 1.4404 1.6228 1.6228 1.7070 1.7070 1.8104 1.8104 1.9725 1.9725 2.2584 2.2584 2.4807 2.4807 2.6530 2.6530 3.6791 3.6791 3.8732 3.8732 4.6560 4.6560 4.8412 4.8412 4.8576 4.8576 5.1050 5.1050 5.6003 5.6003 5.7671 5.7671 5.9992 5.9992 6.1260 6.1260 9.6342 9.6342 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 0.9999 0.9999 0.9997 0.9997 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 0.1208-0.6357 ( 6923 PWs) bands (ev): -24.9874 -24.9874 -24.9848 -24.9848 -8.7734 -8.7734 -8.7456 -8.7456 -8.5518 -8.5518 -8.4921 -8.4921 -8.4423 -8.4423 -8.4057 -8.4057 -7.6628 -7.6628 -7.4213 -7.4213 -7.2711 -7.2711 -7.1785 -7.1785 0.3923 0.3923 0.6154 0.6154 1.1418 1.1418 1.1522 1.1522 1.5089 1.5089 1.5954 1.5954 1.8517 1.8517 1.8955 1.8955 2.0716 2.0716 2.3087 2.3087 2.4488 2.4488 2.5685 2.5685 3.7114 3.7114 3.8610 3.8610 4.6372 4.6372 4.6940 4.6940 5.0788 5.0788 5.1298 5.1298 5.6080 5.6080 5.6726 5.6726 6.0116 6.0116 6.1863 6.1863 9.5153 9.5153 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 0.0003 0.0003 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 0.1208-0.3685 ( 6930 PWs) bands (ev): -24.9886 -24.9886 -24.9839 -24.9839 -8.7838 -8.7838 -8.7384 -8.7384 -8.5374 -8.5374 -8.4944 -8.4944 -8.4401 -8.4401 -8.3932 -8.3932 -7.7955 -7.7955 -7.3110 -7.3110 -7.2849 -7.2849 -7.1638 -7.1638 0.1930 0.1930 0.7265 0.7265 1.1016 1.1016 1.2271 1.2271 1.4813 1.4813 1.6574 1.6574 1.7608 1.7608 1.9060 1.9060 2.0954 2.0954 2.3947 2.3947 2.5309 2.5309 3.1219 3.1219 3.5668 3.5668 3.9748 3.9748 4.3050 4.3050 4.6809 4.6809 4.8824 4.8824 5.1854 5.1854 5.4871 5.4871 5.5579 5.5579 5.9274 5.9274 6.1521 6.1521 9.4479 9.4480 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 0.9979 0.9979 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 0.3984-0.2026 ( 6935 PWs) bands (ev): -24.9886 -24.9886 -24.9841 -24.9841 -8.8259 -8.8259 -8.7364 -8.7364 -8.5398 -8.5398 -8.4955 -8.4955 -8.4355 -8.4355 -8.3915 -8.3915 -7.7534 -7.7534 -7.3117 -7.3117 -7.2906 -7.2906 -7.1535 -7.1535 0.2938 0.2938 0.7294 0.7294 1.0143 1.0143 1.0439 1.0439 1.6258 1.6258 1.6463 1.6463 1.7498 1.7498 1.9481 1.9481 2.0450 2.0450 2.5133 2.5133 2.6804 2.6804 3.3797 3.3797 3.5163 3.5163 3.9688 3.9688 3.9987 3.9987 4.6967 4.6967 4.7448 4.7448 5.1581 5.1581 5.4125 5.4125 5.4797 5.4797 5.8577 5.8577 6.0404 6.0404 9.2298 9.2298 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 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 0.3984 0.0646 ( 6930 PWs) bands (ev): -24.9903 -24.9903 -24.9822 -24.9822 -8.7803 -8.7803 -8.7494 -8.7494 -8.5691 -8.5691 -8.4896 -8.4896 -8.4417 -8.4417 -8.4009 -8.4009 -7.7699 -7.7699 -7.3041 -7.3041 -7.2248 -7.2248 -7.1978 -7.1978 0.3424 0.3424 0.5368 0.5368 1.2532 1.2532 1.2647 1.2647 1.5172 1.5172 1.6057 1.6057 1.6622 1.6622 1.7734 1.7734 1.9621 1.9621 2.5477 2.5477 2.5606 2.5606 3.0345 3.0345 3.5790 3.5790 3.9693 3.9693 4.3189 4.3189 4.7363 4.7363 4.7737 4.7737 5.2246 5.2246 5.5110 5.5110 5.6232 5.6232 5.9358 5.9358 6.0506 6.0506 9.3555 9.3555 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 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 0.3984 0.3318 ( 6938 PWs) bands (ev): -24.9904 -24.9904 -24.9818 -24.9818 -8.7713 -8.7713 -8.7519 -8.7519 -8.5628 -8.5628 -8.4847 -8.4847 -8.4697 -8.4697 -8.4050 -8.4050 -7.6400 -7.6400 -7.4394 -7.4394 -7.2194 -7.2194 -7.1871 -7.1871 0.4613 0.4613 0.5987 0.5987 1.2294 1.2294 1.3262 1.3262 1.3994 1.3994 1.4865 1.4865 1.6881 1.6881 1.8851 1.8851 2.0013 2.0013 2.3629 2.3629 2.4665 2.4665 2.5268 2.5268 3.7128 3.7128 3.8481 3.8481 4.6398 4.6398 4.7837 4.7837 4.8447 4.8447 5.1874 5.1874 5.6963 5.6963 5.8533 5.8533 5.9222 5.9222 5.9752 5.9752 9.8509 9.8514 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 0.9999 0.9999 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 0.3984-0.7370 ( 6915 PWs) bands (ev): -24.9890 -24.9890 -24.9832 -24.9832 -8.7723 -8.7723 -8.7486 -8.7486 -8.5725 -8.5725 -8.4968 -8.4968 -8.4534 -8.4534 -8.4070 -8.4070 -7.6227 -7.6227 -7.3913 -7.3913 -7.2407 -7.2407 -7.2306 -7.2306 0.4231 0.4231 0.7429 0.7429 1.0944 1.0944 1.2139 1.2139 1.3265 1.3265 1.5284 1.5284 1.8674 1.8674 1.9784 1.9784 2.1665 2.1665 2.3201 2.3201 2.4127 2.4127 2.4307 2.4307 3.6821 3.6821 3.8646 3.8646 4.6410 4.6410 4.6635 4.6635 4.9880 4.9880 5.1250 5.1250 5.6481 5.6481 5.7272 5.7272 5.9160 5.9160 6.0992 6.0992 9.7806 9.7807 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 0.1678 0.1678 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 0.3984-0.4698 ( 6922 PWs) bands (ev): -24.9866 -24.9866 -24.9858 -24.9858 -8.8042 -8.8042 -8.7336 -8.7336 -8.5610 -8.5610 -8.4874 -8.4874 -8.4545 -8.4545 -8.3956 -8.3956 -7.7188 -7.7188 -7.3091 -7.3091 -7.2899 -7.2899 -7.1802 -7.1802 0.3423 0.3423 0.7203 0.7203 0.9973 0.9973 1.0156 1.0156 1.5774 1.5774 1.6765 1.6765 1.7374 1.7374 2.0688 2.0688 2.1220 2.1220 2.3770 2.3770 2.5922 2.5922 2.9515 2.9515 3.5569 3.5569 3.9581 3.9581 4.3158 4.3158 4.6497 4.6497 4.9067 4.9067 5.0805 5.0805 5.4905 5.4905 5.6450 5.6450 5.8326 5.8326 6.0909 6.0909 9.3996 9.3996 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 0.9876 0.9876 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4345 0.1013 ( 6898 PWs) bands (ev): -24.9883 -24.9883 -24.9843 -24.9843 -8.8240 -8.8240 -8.7394 -8.7394 -8.5467 -8.5467 -8.5100 -8.5100 -8.4439 -8.4439 -8.3981 -8.3981 -7.7433 -7.7433 -7.3563 -7.3563 -7.2511 -7.2511 -7.0979 -7.0979 0.2546 0.2546 0.7087 0.7087 0.9898 0.9898 1.0088 1.0088 1.5840 1.5840 1.6367 1.6367 1.8073 1.8073 2.0139 2.0139 2.1918 2.1918 2.3624 2.3624 2.4921 2.4921 3.4375 3.4375 3.6226 3.6226 3.9932 3.9932 4.0097 4.0097 4.7064 4.7064 4.7623 4.7623 5.0250 5.0250 5.4169 5.4169 5.5868 5.5868 5.8374 5.8374 6.0779 6.0779 9.4796 9.4796 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 0.0132 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4345 0.3685 ( 6930 PWs) bands (ev): -24.9877 -24.9877 -24.9848 -24.9848 -8.8212 -8.8212 -8.7589 -8.7589 -8.5730 -8.5730 -8.4996 -8.4996 -8.4366 -8.4366 -8.3936 -8.3936 -7.6599 -7.6599 -7.3381 -7.3381 -7.2681 -7.2681 -7.1620 -7.1620 0.3638 0.3638 0.6727 0.6727 0.9802 0.9802 1.1875 1.1875 1.4225 1.4225 1.6646 1.6646 1.7300 1.7300 1.8407 1.8407 2.0125 2.0125 2.4423 2.4423 2.5375 2.5375 3.1838 3.1838 3.5523 3.5523 3.9705 3.9705 4.3105 4.3105 4.7661 4.7661 4.8445 4.8445 5.0870 5.0870 5.5343 5.5343 5.6895 5.6895 5.7967 5.7967 6.0702 6.0702 9.7160 9.7160 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 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4345 0.6357 ( 6929 PWs) bands (ev): -24.9883 -24.9883 -24.9838 -24.9838 -8.7955 -8.7955 -8.7803 -8.7803 -8.5724 -8.5724 -8.5114 -8.5114 -8.4378 -8.4378 -8.3979 -8.3979 -7.5729 -7.5729 -7.3661 -7.3661 -7.2923 -7.2923 -7.1830 -7.1830 0.3881 0.3881 0.7343 0.7343 1.1083 1.1083 1.1956 1.1956 1.4568 1.4568 1.5643 1.5643 1.5957 1.5957 1.7391 1.7391 2.1358 2.1358 2.3977 2.3977 2.4285 2.4285 2.5949 2.5949 3.7196 3.7196 3.8409 3.8409 4.6466 4.6466 4.7848 4.7848 4.9499 4.9499 5.1049 5.1049 5.7461 5.7461 5.8111 5.8111 5.9207 5.9207 6.0539 6.0539 9.7114 9.7114 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 0.7691 0.7691 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 = 0.2500-0.4345-0.4331 ( 6932 PWs) bands (ev): -24.9890 -24.9890 -24.9831 -24.9831 -8.7922 -8.7922 -8.7700 -8.7700 -8.5782 -8.5782 -8.4977 -8.4977 -8.4560 -8.4560 -8.3983 -8.3983 -7.5507 -7.5507 -7.4017 -7.4017 -7.2753 -7.2753 -7.1950 -7.1950 0.3850 0.3850 0.8313 0.8313 1.0480 1.0480 1.2368 1.2368 1.4014 1.4014 1.5448 1.5448 1.6362 1.6362 1.8221 1.8221 2.1296 2.1296 2.3362 2.3362 2.3901 2.3901 2.6086 2.6086 3.6620 3.6620 3.8713 3.8713 4.7172 4.7172 4.7838 4.7838 4.8543 4.8543 5.0276 5.0276 5.6704 5.6704 5.8061 5.8061 5.9109 5.9109 6.0904 6.0904 9.8269 9.8269 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 0.9997 0.9997 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4345-0.1659 ( 6908 PWs) bands (ev): -24.9891 -24.9891 -24.9834 -24.9834 -8.7816 -8.7816 -8.7556 -8.7556 -8.5782 -8.5782 -8.5038 -8.5038 -8.4479 -8.4479 -8.4053 -8.4053 -7.7214 -7.7214 -7.3338 -7.3338 -7.2280 -7.2280 -7.1564 -7.1564 0.2559 0.2559 0.7465 0.7465 0.9703 0.9703 1.1841 1.1841 1.5515 1.5515 1.6160 1.6160 1.6838 1.6838 2.0388 2.0388 2.1397 2.1397 2.3520 2.3520 2.3712 2.3712 3.1475 3.1475 3.5029 3.5029 3.9704 3.9704 4.4198 4.4198 4.7035 4.7035 4.7865 4.7865 5.0094 5.0094 5.5126 5.5126 5.6027 5.6027 5.9377 5.9377 6.1307 6.1307 9.3969 9.3969 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 0.0403 0.0403 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1569 0.0000 ( 6919 PWs) bands (ev): -24.9909 -24.9909 -24.9818 -24.9818 -8.7606 -8.7606 -8.7317 -8.7317 -8.5333 -8.5333 -8.5112 -8.5112 -8.4356 -8.4356 -8.4166 -8.4166 -7.9228 -7.9228 -7.2988 -7.2988 -7.2021 -7.2021 -7.1010 -7.1010 0.0154 0.0154 0.7437 0.7437 1.0819 1.0819 1.3359 1.3359 1.4512 1.4512 1.6334 1.6334 1.8898 1.8898 2.0225 2.0225 2.0525 2.0525 2.1556 2.1556 2.5711 2.5711 3.4083 3.4083 3.7985 3.7985 3.9915 3.9915 4.0175 4.0175 4.6720 4.6720 4.7605 4.7605 4.9581 4.9581 5.4077 5.4077 5.7490 5.7490 5.9741 5.9741 6.2029 6.2029 8.7147 8.7147 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 0.6452 0.6452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1569 0.2672 ( 6923 PWs) bands (ev): -24.9900 -24.9900 -24.9825 -24.9825 -8.7781 -8.7781 -8.7429 -8.7429 -8.5592 -8.5592 -8.4898 -8.4898 -8.4507 -8.4507 -8.4017 -8.4017 -7.8058 -7.8058 -7.2977 -7.2977 -7.2322 -7.2322 -7.1624 -7.1624 0.1385 0.1385 0.7534 0.7534 1.1562 1.1562 1.3242 1.3242 1.4132 1.4132 1.6263 1.6263 1.7228 1.7228 1.8125 1.8125 2.0881 2.0881 2.2579 2.2579 2.5299 2.5299 3.2527 3.2527 3.5127 3.5127 3.9841 3.9841 4.4151 4.4151 4.7580 4.7580 4.7904 4.7904 4.9589 4.9589 5.5078 5.5078 5.7269 5.7269 5.9547 5.9547 6.1821 6.1821 9.1689 9.1689 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 0.6322 0.6322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1569 0.5344 ( 6944 PWs) bands (ev): -24.9875 -24.9875 -24.9847 -24.9847 -8.7908 -8.7908 -8.7670 -8.7670 -8.5557 -8.5557 -8.5077 -8.5077 -8.4314 -8.4314 -8.4032 -8.4032 -7.5966 -7.5966 -7.4302 -7.4302 -7.2338 -7.2338 -7.2078 -7.2078 0.3812 0.3812 0.6230 0.6230 1.1898 1.1898 1.3291 1.3291 1.4319 1.4319 1.5399 1.5399 1.5485 1.5485 1.8024 1.8024 2.1277 2.1277 2.3156 2.3156 2.4545 2.4545 2.6715 2.6715 3.6858 3.6858 3.8645 3.8645 4.7264 4.7264 4.8561 4.8561 4.9143 4.9143 4.9808 4.9808 5.6981 5.6981 5.7962 5.7962 5.9759 5.9759 6.1114 6.1114 9.9399 9.9406 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 0.9997 0.9997 0.9785 0.9785 0.2555 0.2555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1569-0.5344 ( 6944 PWs) bands (ev): -24.9875 -24.9875 -24.9847 -24.9847 -8.7908 -8.7908 -8.7670 -8.7670 -8.5557 -8.5557 -8.5077 -8.5077 -8.4314 -8.4314 -8.4032 -8.4032 -7.5966 -7.5966 -7.4302 -7.4302 -7.2338 -7.2338 -7.2078 -7.2078 0.3812 0.3812 0.6230 0.6230 1.1898 1.1898 1.3291 1.3291 1.4319 1.4319 1.5399 1.5399 1.5485 1.5485 1.8024 1.8024 2.1277 2.1277 2.3156 2.3156 2.4545 2.4545 2.6715 2.6715 3.6858 3.6858 3.8645 3.8645 4.7264 4.7264 4.8561 4.8561 4.9143 4.9143 4.9808 4.9808 5.6982 5.6982 5.7962 5.7962 5.9759 5.9759 6.1114 6.1114 9.9401 9.9403 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 0.9997 0.9997 0.9785 0.9785 0.2554 0.2554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1569-0.2672 ( 6923 PWs) bands (ev): -24.9900 -24.9900 -24.9825 -24.9825 -8.7781 -8.7781 -8.7429 -8.7429 -8.5592 -8.5592 -8.4898 -8.4898 -8.4507 -8.4507 -8.4017 -8.4017 -7.8058 -7.8058 -7.2977 -7.2977 -7.2322 -7.2322 -7.1624 -7.1624 0.1385 0.1385 0.7534 0.7534 1.1562 1.1562 1.3242 1.3242 1.4132 1.4132 1.6262 1.6262 1.7228 1.7228 1.8125 1.8125 2.0881 2.0881 2.2579 2.2579 2.5299 2.5299 3.2527 3.2527 3.5127 3.5127 3.9841 3.9841 4.4151 4.4151 4.7580 4.7580 4.7904 4.7904 4.9589 4.9589 5.5078 5.5078 5.7269 5.7269 5.9547 5.9547 6.1821 6.1821 9.1689 9.1689 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 0.6322 0.6322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2416 0.2026 ( 6900 PWs) bands (ev): -24.9886 -24.9886 -24.9841 -24.9841 -8.8223 -8.8223 -8.7460 -8.7460 -8.5280 -8.5280 -8.5067 -8.5067 -8.4302 -8.4302 -8.3898 -8.3898 -7.7338 -7.7338 -7.4079 -7.4079 -7.2303 -7.2303 -7.1384 -7.1384 0.2902 0.2902 0.7267 0.7267 0.9215 0.9215 1.2506 1.2506 1.3634 1.3634 1.7120 1.7120 1.8005 1.8005 1.9676 1.9676 2.1986 2.1986 2.3691 2.3691 2.6763 2.6763 3.3560 3.3560 3.5473 3.5473 3.9807 3.9807 3.9970 3.9970 4.6895 4.6895 4.7667 4.7667 5.2977 5.2977 5.3265 5.3265 5.4384 5.4384 5.7028 5.7028 6.1427 6.1427 9.4685 9.4685 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 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 =-0.5000-0.2416 0.4698 ( 6925 PWs) bands (ev): -24.9891 -24.9891 -24.9833 -24.9833 -8.7957 -8.7957 -8.7448 -8.7448 -8.5554 -8.5554 -8.4891 -8.4891 -8.4524 -8.4524 -8.3938 -8.3938 -7.7338 -7.7338 -7.3688 -7.3688 -7.2523 -7.2523 -7.1445 -7.1445 0.3151 0.3151 0.6578 0.6578 1.0210 1.0210 1.2206 1.2206 1.4795 1.4795 1.6969 1.6969 1.7352 1.7352 1.9175 1.9175 2.0733 2.0733 2.4135 2.4135 2.5747 2.5747 3.0049 3.0049 3.5765 3.5765 3.9681 3.9681 4.3160 4.3160 4.7049 4.7049 4.8136 4.8136 5.2224 5.2224 5.5077 5.5077 5.5750 5.5750 5.7528 5.7528 6.2029 6.2029 9.4196 9.4196 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 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 =-0.5000-0.2416 0.7370 ( 6932 PWs) bands (ev): -24.9897 -24.9897 -24.9824 -24.9824 -8.7798 -8.7798 -8.7518 -8.7518 -8.5497 -8.5497 -8.5056 -8.5056 -8.4435 -8.4435 -8.4130 -8.4130 -7.6275 -7.6275 -7.4226 -7.4226 -7.2994 -7.2994 -7.1403 -7.1403 0.4321 0.4321 0.6896 0.6896 1.1093 1.1093 1.1611 1.1611 1.5168 1.5168 1.5969 1.5969 1.7818 1.7818 1.8279 1.8279 2.0559 2.0559 2.3703 2.3703 2.4117 2.4117 2.5101 2.5101 3.7038 3.7038 3.8574 3.8574 4.6385 4.6385 4.7383 4.7383 4.9119 4.9119 5.1692 5.1692 5.6940 5.6940 5.7364 5.7364 5.8370 5.8370 6.1252 6.1252 9.6829 9.6829 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 0.9820 0.9820 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 0.0361 0.1013 ( 6898 PWs) bands (ev): -24.9883 -24.9883 -24.9843 -24.9843 -8.8240 -8.8240 -8.7394 -8.7394 -8.5467 -8.5467 -8.5100 -8.5100 -8.4439 -8.4439 -8.3981 -8.3981 -7.7433 -7.7433 -7.3562 -7.3562 -7.2511 -7.2511 -7.0979 -7.0979 0.2546 0.2546 0.7087 0.7087 0.9897 0.9897 1.0088 1.0088 1.5840 1.5840 1.6367 1.6367 1.8073 1.8073 2.0139 2.0139 2.1918 2.1918 2.3624 2.3624 2.4921 2.4921 3.4375 3.4375 3.6226 3.6226 3.9932 3.9932 4.0097 4.0097 4.7064 4.7064 4.7623 4.7623 5.0250 5.0250 5.4169 5.4169 5.5868 5.5868 5.8374 5.8374 6.0779 6.0779 9.4796 9.4796 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 0.0132 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0361 0.3685 ( 6930 PWs) bands (ev): -24.9877 -24.9877 -24.9848 -24.9848 -8.8212 -8.8212 -8.7589 -8.7589 -8.5730 -8.5730 -8.4996 -8.4996 -8.4366 -8.4366 -8.3936 -8.3936 -7.6599 -7.6599 -7.3381 -7.3381 -7.2681 -7.2681 -7.1620 -7.1620 0.3637 0.3637 0.6727 0.6727 0.9802 0.9802 1.1875 1.1875 1.4226 1.4226 1.6646 1.6646 1.7300 1.7300 1.8407 1.8407 2.0125 2.0125 2.4423 2.4423 2.5375 2.5375 3.1838 3.1838 3.5523 3.5523 3.9705 3.9705 4.3105 4.3105 4.7661 4.7661 4.8445 4.8445 5.0870 5.0870 5.5343 5.5343 5.6895 5.6895 5.7967 5.7967 6.0702 6.0702 9.7160 9.7160 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 0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0361 0.6357 ( 6929 PWs) bands (ev): -24.9883 -24.9883 -24.9838 -24.9838 -8.7955 -8.7955 -8.7803 -8.7803 -8.5724 -8.5724 -8.5114 -8.5114 -8.4378 -8.4378 -8.3979 -8.3979 -7.5729 -7.5729 -7.3661 -7.3661 -7.2923 -7.2923 -7.1830 -7.1830 0.3881 0.3881 0.7343 0.7343 1.1083 1.1083 1.1956 1.1956 1.4568 1.4568 1.5644 1.5644 1.5957 1.5957 1.7391 1.7391 2.1358 2.1358 2.3977 2.3977 2.4285 2.4285 2.5949 2.5949 3.7196 3.7196 3.8409 3.8409 4.6466 4.6466 4.7848 4.7848 4.9499 4.9499 5.1049 5.1049 5.7461 5.7461 5.8111 5.8111 5.9207 5.9207 6.0539 6.0539 9.7114 9.7114 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 0.7691 0.7691 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 0.0361-0.4331 ( 6932 PWs) bands (ev): -24.9890 -24.9890 -24.9831 -24.9831 -8.7922 -8.7922 -8.7700 -8.7700 -8.5782 -8.5782 -8.4977 -8.4977 -8.4560 -8.4560 -8.3983 -8.3983 -7.5507 -7.5507 -7.4017 -7.4017 -7.2753 -7.2753 -7.1951 -7.1951 0.3850 0.3850 0.8313 0.8313 1.0480 1.0480 1.2368 1.2368 1.4014 1.4014 1.5448 1.5448 1.6362 1.6362 1.8221 1.8221 2.1296 2.1296 2.3362 2.3362 2.3901 2.3901 2.6086 2.6086 3.6620 3.6620 3.8713 3.8713 4.7172 4.7172 4.7838 4.7838 4.8543 4.8543 5.0276 5.0276 5.6704 5.6704 5.8061 5.8061 5.9109 5.9109 6.0904 6.0904 9.8269 9.8270 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 0.9997 0.9997 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0361-0.1659 ( 6908 PWs) bands (ev): -24.9891 -24.9891 -24.9834 -24.9834 -8.7816 -8.7816 -8.7556 -8.7556 -8.5782 -8.5782 -8.5038 -8.5038 -8.4479 -8.4479 -8.4053 -8.4053 -7.7214 -7.7214 -7.3337 -7.3337 -7.2280 -7.2280 -7.1565 -7.1565 0.2559 0.2559 0.7465 0.7465 0.9703 0.9703 1.1841 1.1841 1.5515 1.5515 1.6160 1.6160 1.6838 1.6838 2.0388 2.0388 2.1397 2.1397 2.3520 2.3520 2.3712 2.3712 3.1475 3.1475 3.5029 3.5029 3.9704 3.9704 4.4198 4.4198 4.7035 4.7035 4.7865 4.7865 5.0094 5.0094 5.5126 5.5126 5.6027 5.6027 5.9377 5.9377 6.1307 6.1307 9.3969 9.3969 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 0.0403 0.0403 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7969 0.4052 ( 6886 PWs) bands (ev): -24.9880 -24.9880 -24.9846 -24.9846 -8.7847 -8.7847 -8.7788 -8.7788 -8.5492 -8.5492 -8.5455 -8.5455 -8.4293 -8.4293 -8.4158 -8.4158 -7.7207 -7.7207 -7.3974 -7.3974 -7.2007 -7.2007 -7.0655 -7.0655 0.2257 0.2257 0.6151 0.6151 0.9035 0.9035 1.2872 1.2872 1.2875 1.2875 1.7022 1.7022 1.8828 1.8828 2.2069 2.2069 2.2356 2.2356 2.2505 2.2505 2.2914 2.2914 3.3777 3.3777 3.7946 3.7946 3.9967 3.9967 4.0275 4.0275 4.7121 4.7121 4.7821 4.7821 4.9893 4.9893 5.3797 5.3797 5.4650 5.4650 5.9269 5.9269 6.1632 6.1632 9.3071 9.3071 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 0.1553 0.1553 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7969 0.6724 ( 6912 PWs) bands (ev): -24.9876 -24.9876 -24.9848 -24.9848 -8.8177 -8.8177 -8.7628 -8.7628 -8.5928 -8.5928 -8.5002 -8.5002 -8.4496 -8.4496 -8.3975 -8.3975 -7.6415 -7.6415 -7.3431 -7.3431 -7.2327 -7.2327 -7.1542 -7.1542 0.3584 0.3584 0.6100 0.6100 1.0030 1.0030 1.2124 1.2124 1.3744 1.3744 1.6551 1.6551 1.6824 1.6824 1.9910 1.9910 2.0446 2.0446 2.3774 2.3774 2.3925 2.3925 3.2820 3.2820 3.4802 3.4802 3.9742 3.9742 4.4327 4.4327 4.7652 4.7652 4.8066 4.8066 4.9707 4.9707 5.5035 5.5035 5.5891 5.5891 5.9116 5.9116 6.1239 6.1239 9.7343 9.7343 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 0.4188 0.4188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7969 0.9396 ( 6899 PWs) bands (ev): -24.9866 -24.9866 -24.9855 -24.9855 -8.8196 -8.8196 -8.7938 -8.7938 -8.5741 -8.5741 -8.5261 -8.5261 -8.4249 -8.4249 -8.3996 -8.3996 -7.4889 -7.4889 -7.3478 -7.3478 -7.2615 -7.2615 -7.2549 -7.2549 0.5277 0.5277 0.5598 0.5598 1.2433 1.2433 1.2686 1.2686 1.3476 1.3476 1.4191 1.4191 1.5662 1.5662 1.6671 1.6671 2.1678 2.1678 2.3919 2.3919 2.4023 2.4023 2.6875 2.6875 3.6760 3.6760 3.8525 3.8525 4.7776 4.7776 4.8514 4.8514 4.8736 4.8736 4.9429 4.9429 5.7556 5.7556 5.8652 5.8652 5.9411 5.9411 6.0088 6.0088 10.1462 10.1467 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 0.9998 0.9998 0.9989 0.9989 0.8479 0.8479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9663 ev ! total energy = -324.13497762 Ry Harris-Foulkes estimate = -324.13497762 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -94.66530145 Ry hartree contribution = 79.05418737 Ry xc contribution = -104.17852209 Ry ewald contribution = -204.34494305 Ry smearing contrib. (-TS) = -0.00039839 Ry convergence has been achieved in 11 iterations Writing output data file KFeS2.save init_run : 4.82s CPU 4.95s WALL ( 1 calls) electrons : 133.12s CPU 134.39s WALL ( 1 calls) Called by init_run: wfcinit : 4.23s CPU 4.29s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 109.79s CPU 110.87s WALL ( 12 calls) sum_band : 21.08s CPU 21.24s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.07s WALL ( 12 calls) newd : 2.24s CPU 2.27s WALL ( 12 calls) mix_rho : 0.06s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.56s WALL ( 1050 calls) cegterg : 102.04s CPU 102.79s WALL ( 504 calls) Called by sum_band: sum_band:bec : 4.52s CPU 4.48s WALL ( 504 calls) addusdens : 1.76s CPU 1.77s WALL ( 12 calls) Called by *egterg: h_psi : 72.62s CPU 73.42s WALL ( 2034 calls) s_psi : 7.79s CPU 7.74s WALL ( 2034 calls) g_psi : 0.14s CPU 0.13s WALL ( 1488 calls) cdiaghg : 15.76s CPU 15.92s WALL ( 1950 calls) cegterg:over : 3.12s CPU 3.08s WALL ( 1488 calls) cegterg:upda : 2.68s CPU 2.61s WALL ( 1488 calls) cegterg:last : 0.97s CPU 0.92s WALL ( 504 calls) cdiaghg:chol : 0.96s CPU 0.95s WALL ( 1950 calls) cdiaghg:inve : 0.55s CPU 0.59s WALL ( 1950 calls) cdiaghg:para : 1.03s CPU 1.03s WALL ( 3900 calls) Called by h_psi: h_psi:vloc : 59.95s CPU 60.62s WALL ( 2034 calls) h_psi:vnl : 12.47s CPU 12.57s WALL ( 2034 calls) add_vuspsi : 6.94s CPU 6.95s WALL ( 2034 calls) General routines calbec : 7.59s CPU 7.71s WALL ( 2538 calls) fft : 0.15s CPU 0.15s WALL ( 366 calls) ffts : 0.03s CPU 0.03s WALL ( 96 calls) fftw : 67.41s CPU 67.88s WALL ( 438572 calls) interpolate : 0.06s CPU 0.07s WALL ( 96 calls) Parallel routines fft_scatter : 23.19s CPU 23.01s WALL ( 439034 calls) PWSCF : 2m23.98s CPU 2m27.29s WALL This run was terminated on: 18:11:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=