Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:17:51 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 72 processors 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 83 83 22 3912 3912 559 Max 84 84 23 3916 3916 565 Sum 5993 5993 1641 281797 281797 40471 bravais-lattice index = 14 lattice parameter (alat) = 16.5631 a.u. unit-cell volume = 1994.2099 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 16.563080 celldm(2)= 0.992378 celldm(3)= 0.715253 celldm(4)= 0.349676 celldm(5)= 0.368242 celldm(6)= 0.742271 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.736614 0.664992 0.000000 ) a(3) = ( 0.263386 0.081484 0.659981 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.107703 -0.262319 ) b(2) = ( 0.000000 1.503778 -0.185663 ) b(3) = ( 0.000000 0.000000 1.515196 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Ge 4.00 72.64000 Ge( 1.00) Li 3.00 6.94100 Li( 1.00) Sr 10.00 87.62000 Sr( 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3787990), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.7575979), wk = 0.0156250 k( 4) = ( 0.0000000 0.3759444 -0.0464159), wk = 0.0312500 k( 5) = ( 0.0000000 0.3759444 0.3323831), wk = 0.0312500 k( 6) = ( 0.0000000 0.3759444 -0.8040138), wk = 0.0312500 k( 7) = ( 0.0000000 0.3759444 -0.4252148), wk = 0.0312500 k( 8) = ( 0.0000000 -0.7518889 0.0928317), wk = 0.0156250 k( 9) = ( 0.0000000 -0.7518889 0.4716307), wk = 0.0312500 k( 10) = ( 0.0000000 -0.7518889 -0.6647662), wk = 0.0156250 k( 11) = ( 0.2500000 -0.2769259 -0.0655799), wk = 0.0312500 k( 12) = ( 0.2500000 -0.2769259 0.3132191), wk = 0.0312500 k( 13) = ( 0.2500000 -0.2769259 -0.8231778), wk = 0.0312500 k( 14) = ( 0.2500000 -0.2769259 -0.4443788), wk = 0.0312500 k( 15) = ( 0.2500000 0.0990186 -0.1119957), wk = 0.0312500 k( 16) = ( 0.2500000 0.0990186 0.2668033), wk = 0.0312500 k( 17) = ( 0.2500000 0.0990186 -0.8695936), wk = 0.0312500 k( 18) = ( 0.2500000 0.0990186 -0.4907947), wk = 0.0312500 k( 19) = ( 0.2500000 -1.0288148 0.0272518), wk = 0.0312500 k( 20) = ( 0.2500000 -1.0288148 0.4060508), wk = 0.0312500 k( 21) = ( 0.2500000 -1.0288148 -0.7303461), wk = 0.0312500 k( 22) = ( 0.2500000 -1.0288148 -0.3515471), wk = 0.0312500 k( 23) = ( 0.2500000 -0.6528703 -0.0191640), wk = 0.0312500 k( 24) = ( 0.2500000 -0.6528703 0.3596350), wk = 0.0312500 k( 25) = ( 0.2500000 -0.6528703 -0.7767619), wk = 0.0312500 k( 26) = ( 0.2500000 -0.6528703 -0.3979630), wk = 0.0312500 k( 27) = ( -0.5000000 0.5538517 0.1311597), wk = 0.0156250 k( 28) = ( -0.5000000 0.5538517 0.5099587), wk = 0.0312500 k( 29) = ( -0.5000000 0.5538517 -0.6264382), wk = 0.0156250 k( 30) = ( -0.5000000 0.9297962 0.0847439), wk = 0.0312500 k( 31) = ( -0.5000000 0.9297962 0.4635428), wk = 0.0312500 k( 32) = ( -0.5000000 0.9297962 -0.6728541), wk = 0.0312500 k( 33) = ( -0.5000000 0.9297962 -0.2940551), wk = 0.0312500 k( 34) = ( -0.5000000 -0.1980371 0.2239914), wk = 0.0156250 k( 35) = ( -0.5000000 -0.1980371 0.6027904), wk = 0.0312500 k( 36) = ( -0.5000000 -0.1980371 -0.5336065), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 281797 G-vectors FFT dimensions: ( 108, 108, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.28 Mb ( 1002, 84) NL pseudopotentials 1.90 Mb ( 501, 248) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.03 Mb ( 3913) G-vector shells 0.03 Mb ( 3659) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.14 Mb ( 1002, 336) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.64 Mb ( 248, 2, 84) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 69.95618, renormalised to 70.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 19.3 secs per-process dynamical memory: 113.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 4.4 total cpu time spent up to now is 97.7 secs total energy = -381.74305703 Ry Harris-Foulkes estimate = -381.80782417 Ry estimated scf accuracy < 0.16321080 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 4.3 total cpu time spent up to now is 137.6 secs total energy = -381.75645909 Ry Harris-Foulkes estimate = -381.78879518 Ry estimated scf accuracy < 0.05211373 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-05, avg # of iterations = 3.8 total cpu time spent up to now is 177.0 secs total energy = -381.76509321 Ry Harris-Foulkes estimate = -381.78725164 Ry estimated scf accuracy < 0.05972303 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-05, avg # of iterations = 2.2 total cpu time spent up to now is 210.7 secs total energy = -381.77575274 Ry Harris-Foulkes estimate = -381.77709155 Ry estimated scf accuracy < 0.00363843 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-06, avg # of iterations = 3.4 total cpu time spent up to now is 247.6 secs total energy = -381.77644867 Ry Harris-Foulkes estimate = -381.77673489 Ry estimated scf accuracy < 0.00063349 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-07, avg # of iterations = 2.2 total cpu time spent up to now is 280.8 secs total energy = -381.77658991 Ry Harris-Foulkes estimate = -381.77659256 Ry estimated scf accuracy < 0.00001297 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 3.3 total cpu time spent up to now is 319.4 secs total energy = -381.77659463 Ry Harris-Foulkes estimate = -381.77659493 Ry estimated scf accuracy < 0.00000100 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-09, avg # of iterations = 3.0 total cpu time spent up to now is 356.1 secs total energy = -381.77659489 Ry Harris-Foulkes estimate = -381.77659487 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 2.9 total cpu time spent up to now is 393.0 secs total energy = -381.77659492 Ry Harris-Foulkes estimate = -381.77659492 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 2.0 total cpu time spent up to now is 427.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 35221 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6770 -28.6770 -28.6703 -28.6703 -28.3728 -28.3728 -28.3659 -28.3659 -11.5307 -11.5307 -11.4921 -11.4921 -11.2441 -11.2441 -11.2023 -11.2023 -10.4392 -10.4392 -10.3652 -10.3652 -10.3580 -10.3580 -10.3443 -10.3443 -10.1385 -10.1385 -10.0905 -10.0905 -10.0806 -10.0806 -10.0207 -10.0207 -3.6257 -3.6257 -2.4390 -2.4390 -2.2696 -2.2696 -0.5365 -0.5365 -0.1168 -0.1168 1.3355 1.3355 3.3354 3.3354 3.8499 3.8499 5.0368 5.0368 5.1529 5.1529 5.2305 5.2305 5.3397 5.3397 5.3648 5.3648 5.4582 5.4582 5.6657 5.6657 5.8640 5.8640 6.4900 6.4900 6.8007 6.8007 6.9454 6.9454 7.3170 7.3170 7.8790 7.8790 8.3602 8.3602 8.8180 8.8180 9.4517 9.4517 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 0.9994 0.9994 0.0375 0.0375 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 0.3788 ( 35200 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6760 -28.6760 -28.6713 -28.6713 -28.3718 -28.3718 -28.3669 -28.3669 -11.5250 -11.5250 -11.4975 -11.4975 -11.2392 -11.2392 -11.2096 -11.2096 -10.4276 -10.4276 -10.3696 -10.3696 -10.3569 -10.3569 -10.3528 -10.3528 -10.1334 -10.1334 -10.0990 -10.0990 -10.0781 -10.0781 -10.0359 -10.0359 -3.4751 -3.4751 -2.4618 -2.4618 -2.3161 -2.3161 -0.4469 -0.4469 -0.2277 -0.2277 1.5344 1.5344 3.3705 3.3705 3.7041 3.7041 4.5313 4.5313 4.8870 4.8870 5.0593 5.0593 5.1432 5.1432 5.2039 5.2039 5.3712 5.3712 5.7839 5.7839 6.0028 6.0028 6.3868 6.3868 7.0736 7.0736 7.4743 7.4743 7.8496 7.8496 8.0472 8.0472 8.4163 8.4163 9.0234 9.0234 9.4737 9.4737 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 0.0000 0.0000 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 0.0000-0.7576 ( 35224 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6736 -28.6736 -28.6736 -28.6736 -28.3697 -28.3697 -28.3690 -28.3690 -11.5111 -11.5111 -11.5110 -11.5110 -11.2275 -11.2275 -11.2238 -11.2238 -10.3981 -10.3981 -10.3977 -10.3977 -10.3556 -10.3556 -10.3555 -10.3555 -10.1237 -10.1237 -10.1121 -10.1121 -10.0654 -10.0654 -10.0614 -10.0614 -3.2865 -3.2865 -2.5316 -2.5316 -2.3539 -2.3539 -0.4344 -0.4344 -0.2347 -0.2347 1.7321 1.7321 3.3810 3.3810 3.8156 3.8156 3.9320 3.9320 4.6918 4.6918 4.7694 4.7694 4.8869 4.8869 5.2061 5.2061 5.3347 5.3347 5.6210 5.6210 6.1722 6.1722 6.5388 6.5388 7.2844 7.2844 7.6241 7.6241 8.0200 8.0200 8.6257 8.6257 8.9090 8.9090 9.4811 9.4811 9.7411 9.7411 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 0.0000 0.0000 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 0.3759-0.0464 ( 35200 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6760 -28.6760 -28.6713 -28.6713 -28.3718 -28.3718 -28.3669 -28.3669 -11.5250 -11.5250 -11.4975 -11.4975 -11.2392 -11.2392 -11.2096 -11.2096 -10.4276 -10.4276 -10.3696 -10.3696 -10.3569 -10.3569 -10.3528 -10.3528 -10.1334 -10.1334 -10.0990 -10.0990 -10.0781 -10.0781 -10.0359 -10.0359 -3.4751 -3.4751 -2.4618 -2.4618 -2.3161 -2.3161 -0.4469 -0.4469 -0.2277 -0.2277 1.5344 1.5344 3.3705 3.3705 3.7041 3.7041 4.5313 4.5313 4.8870 4.8870 5.0593 5.0593 5.1432 5.1432 5.2039 5.2039 5.3712 5.3712 5.7839 5.7839 6.0028 6.0028 6.3868 6.3868 7.0736 7.0736 7.4743 7.4743 7.8496 7.8496 8.0472 8.0472 8.4163 8.4163 9.0234 9.0234 9.4737 9.4737 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 0.0000 0.0000 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 0.3759 0.3324 ( 35215 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6750 -28.6750 -28.6722 -28.6722 -28.3708 -28.3708 -28.3678 -28.3678 -11.5210 -11.5210 -11.5022 -11.5022 -11.2375 -11.2375 -11.2143 -11.2143 -10.4259 -10.4259 -10.3776 -10.3776 -10.3555 -10.3555 -10.3467 -10.3467 -10.1488 -10.1488 -10.0886 -10.0886 -10.0673 -10.0673 -10.0552 -10.0552 -3.3661 -3.3661 -2.5111 -2.5111 -2.2986 -2.2986 -0.3407 -0.3407 -0.2463 -0.2463 1.7711 1.7711 3.0215 3.0215 4.0261 4.0261 4.1401 4.1401 4.3863 4.3863 4.4891 4.4891 4.9255 4.9255 5.1511 5.1511 5.4017 5.4017 5.6938 5.6938 6.3934 6.3934 6.7300 6.7300 7.2351 7.2351 7.7099 7.7099 8.3539 8.3539 8.5242 8.5242 8.6262 8.6262 9.0901 9.0901 9.4214 9.4214 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 0.0000 0.0000 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 0.3759-0.8040 ( 35201 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6740 -28.6740 -28.6733 -28.6733 -28.3697 -28.3697 -28.3689 -28.3689 -11.5126 -11.5126 -11.5112 -11.5112 -11.2298 -11.2298 -11.2257 -11.2257 -10.4129 -10.4129 -10.4020 -10.4020 -10.3528 -10.3528 -10.3357 -10.3357 -10.1491 -10.1491 -10.1000 -10.1000 -10.0901 -10.0901 -10.0345 -10.0345 -3.2123 -3.2123 -2.4766 -2.4766 -2.3503 -2.3503 -0.3920 -0.3920 -0.2688 -0.2688 1.7769 1.7769 3.1173 3.1173 3.6461 3.6461 3.9068 3.9068 4.4053 4.4053 4.7097 4.7097 4.9716 4.9716 5.0845 5.0845 5.4785 5.4785 5.5475 5.5475 6.4110 6.4110 6.8580 6.8580 7.4046 7.4046 7.8722 7.8722 8.3717 8.3717 8.6654 8.6654 8.8780 8.8780 8.9498 8.9498 9.2680 9.2680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9597 0.9597 0.0000 0.0000 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 0.3759-0.4252 ( 35200 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6756 -28.6756 -28.6717 -28.6717 -28.3713 -28.3713 -28.3673 -28.3673 -11.5218 -11.5218 -11.5013 -11.5013 -11.2357 -11.2357 -11.2169 -11.2169 -10.4198 -10.4198 -10.3907 -10.3907 -10.3570 -10.3570 -10.3373 -10.3373 -10.1295 -10.1295 -10.1110 -10.1110 -10.0954 -10.0954 -10.0243 -10.0243 -3.3420 -3.3420 -2.3966 -2.3966 -2.3759 -2.3759 -0.4674 -0.4674 -0.2832 -0.2832 1.5497 1.5497 3.3150 3.3150 3.6375 3.6375 4.1515 4.1515 4.7931 4.7931 5.1136 5.1136 5.1631 5.1631 5.3357 5.3357 5.4281 5.4281 5.8528 5.8528 6.1491 6.1491 6.5594 6.5594 7.0922 7.0922 7.2979 7.2979 7.8679 7.8679 7.9756 7.9756 8.5048 8.5048 9.2886 9.2886 9.3674 9.3674 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 0.0000 0.0000 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 = 0.0000-0.7519 0.0928 ( 35224 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6736 -28.6736 -28.6736 -28.6736 -28.3697 -28.3697 -28.3690 -28.3690 -11.5111 -11.5111 -11.5110 -11.5110 -11.2275 -11.2275 -11.2238 -11.2238 -10.3981 -10.3981 -10.3977 -10.3977 -10.3556 -10.3556 -10.3555 -10.3555 -10.1237 -10.1237 -10.1121 -10.1121 -10.0654 -10.0654 -10.0614 -10.0614 -3.2865 -3.2865 -2.5316 -2.5316 -2.3539 -2.3539 -0.4344 -0.4344 -0.2347 -0.2347 1.7321 1.7321 3.3810 3.3810 3.8156 3.8156 3.9320 3.9320 4.6918 4.6918 4.7694 4.7694 4.8869 4.8869 5.2061 5.2061 5.3347 5.3347 5.6210 5.6210 6.1722 6.1722 6.5388 6.5388 7.2844 7.2844 7.6241 7.6241 8.0200 8.0200 8.6257 8.6257 8.9090 8.9090 9.4811 9.4811 9.7411 9.7411 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 0.0000 0.0000 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 = 0.0000-0.7519 0.4716 ( 35201 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6740 -28.6740 -28.6733 -28.6733 -28.3697 -28.3697 -28.3689 -28.3689 -11.5126 -11.5126 -11.5112 -11.5112 -11.2298 -11.2298 -11.2257 -11.2257 -10.4129 -10.4129 -10.4020 -10.4020 -10.3528 -10.3528 -10.3357 -10.3357 -10.1491 -10.1491 -10.1000 -10.1000 -10.0901 -10.0901 -10.0345 -10.0345 -3.2123 -3.2123 -2.4766 -2.4766 -2.3503 -2.3503 -0.3920 -0.3920 -0.2688 -0.2688 1.7769 1.7769 3.1173 3.1173 3.6461 3.6461 3.9068 3.9068 4.4053 4.4053 4.7097 4.7097 4.9716 4.9716 5.0845 5.0845 5.4785 5.4785 5.5475 5.5475 6.4110 6.4110 6.8580 6.8580 7.4046 7.4046 7.8722 7.8722 8.3717 8.3717 8.6654 8.6654 8.8780 8.8780 8.9498 8.9498 9.2680 9.2680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9597 0.9597 0.0000 0.0000 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 = 0.0000-0.7519-0.6648 ( 35194 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6741 -28.6741 -28.6731 -28.6731 -28.3698 -28.3698 -28.3688 -28.3688 -11.5134 -11.5134 -11.5121 -11.5121 -11.2320 -11.2320 -11.2277 -11.2277 -10.4207 -10.4207 -10.4092 -10.4092 -10.3449 -10.3449 -10.3245 -10.3245 -10.1634 -10.1634 -10.1161 -10.1161 -10.0817 -10.0817 -10.0239 -10.0239 -3.1311 -3.1311 -2.4277 -2.4277 -2.3385 -2.3385 -0.4441 -0.4441 -0.2223 -0.2223 1.8145 1.8145 3.1424 3.1424 3.5181 3.5181 3.6415 3.6415 3.9434 3.9434 4.7022 4.7022 4.8931 4.8931 5.1454 5.1454 5.5843 5.5843 5.7953 5.7953 6.4738 6.4738 7.2441 7.2441 7.6605 7.6605 8.1835 8.1835 8.4088 8.4088 8.5034 8.5034 8.6868 8.6868 8.7674 8.7674 9.1135 9.1135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2769-0.0656 ( 35200 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6760 -28.6760 -28.6713 -28.6713 -28.3718 -28.3718 -28.3669 -28.3669 -11.5250 -11.5250 -11.4975 -11.4975 -11.2392 -11.2392 -11.2096 -11.2096 -10.4276 -10.4276 -10.3696 -10.3696 -10.3569 -10.3569 -10.3528 -10.3528 -10.1334 -10.1334 -10.0990 -10.0990 -10.0781 -10.0781 -10.0359 -10.0359 -3.4751 -3.4751 -2.4618 -2.4618 -2.3161 -2.3161 -0.4469 -0.4469 -0.2277 -0.2277 1.5344 1.5344 3.3705 3.3705 3.7041 3.7041 4.5313 4.5313 4.8870 4.8870 5.0593 5.0593 5.1432 5.1432 5.2039 5.2039 5.3712 5.3712 5.7839 5.7839 6.0028 6.0028 6.3868 6.3868 7.0736 7.0736 7.4743 7.4743 7.8496 7.8496 8.0472 8.0472 8.4163 8.4163 9.0234 9.0234 9.4737 9.4737 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 0.0000 0.0000 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 = 0.2500-0.2769 0.3132 ( 35201 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6756 -28.6756 -28.6717 -28.6717 -28.3713 -28.3713 -28.3673 -28.3673 -11.5223 -11.5223 -11.5025 -11.5025 -11.2366 -11.2366 -11.2170 -11.2170 -10.4208 -10.4208 -10.3907 -10.3907 -10.3589 -10.3589 -10.3419 -10.3419 -10.1258 -10.1258 -10.1080 -10.1080 -10.0928 -10.0928 -10.0210 -10.0210 -3.3876 -3.3876 -2.3721 -2.3721 -2.2902 -2.2902 -0.4536 -0.4536 -0.3803 -0.3803 1.3754 1.3754 3.0760 3.0760 3.9162 3.9162 4.0658 4.0658 5.2570 5.2570 5.2880 5.2880 5.3424 5.3424 5.3846 5.3846 5.8644 5.8644 5.9659 5.9659 6.2397 6.2397 6.4737 6.4737 6.8888 6.8888 7.1140 7.1140 7.1565 7.1565 7.5411 7.5411 8.5671 8.5671 8.9537 8.9537 9.0554 9.0554 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 0.7125 0.7125 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 = 0.2500-0.2769-0.8232 ( 35210 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6740 -28.6740 -28.6733 -28.6733 -28.3697 -28.3697 -28.3689 -28.3689 -11.5132 -11.5132 -11.5122 -11.5122 -11.2303 -11.2303 -11.2268 -11.2268 -10.4120 -10.4120 -10.4028 -10.4028 -10.3546 -10.3546 -10.3413 -10.3413 -10.1456 -10.1456 -10.0971 -10.0971 -10.0879 -10.0879 -10.0305 -10.0305 -3.2100 -3.2100 -2.4238 -2.4238 -2.3339 -2.3339 -0.4951 -0.4951 -0.3320 -0.3320 1.5629 1.5629 3.1829 3.1829 3.5357 3.5357 3.7483 3.7483 4.8348 4.8348 5.0938 5.0938 5.3540 5.3540 5.4621 5.4621 5.5350 5.5350 5.9259 5.9259 6.0729 6.0729 6.7553 6.7553 7.0196 7.0196 7.5824 7.5824 8.0446 8.0446 8.4123 8.4123 8.5161 8.5161 9.1106 9.1106 9.1796 9.1796 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 0.0002 0.0002 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 = 0.2500-0.2769-0.4444 ( 35176 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6750 -28.6750 -28.6723 -28.6723 -28.3709 -28.3709 -28.3678 -28.3678 -11.5212 -11.5212 -11.5018 -11.5018 -11.2373 -11.2373 -11.2150 -11.2150 -10.4250 -10.4250 -10.3772 -10.3772 -10.3548 -10.3548 -10.3482 -10.3482 -10.1489 -10.1489 -10.0913 -10.0913 -10.0658 -10.0658 -10.0541 -10.0541 -3.3114 -3.3114 -2.5035 -2.5035 -2.3560 -2.3560 -0.4329 -0.4329 -0.2348 -0.2348 1.7369 1.7369 3.2917 3.2917 3.6819 3.6819 4.1174 4.1174 4.2740 4.2740 4.8917 4.8917 4.8972 4.8972 5.3510 5.3510 5.5959 5.5959 5.6481 5.6481 6.3568 6.3568 6.4905 6.4905 7.3981 7.3981 7.7457 7.7457 8.1328 8.1328 8.5832 8.5832 8.8024 8.8024 8.9271 8.9271 9.3024 9.3024 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 0.0000 0.0000 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 0.0990-0.1120 ( 35176 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6769 -28.6769 -28.6703 -28.6703 -28.3729 -28.3729 -28.3659 -28.3659 -11.5303 -11.5303 -11.4907 -11.4907 -11.2434 -11.2434 -11.2027 -11.2027 -10.4381 -10.4381 -10.3626 -10.3626 -10.3563 -10.3563 -10.3418 -10.3418 -10.1409 -10.1409 -10.0964 -10.0964 -10.0829 -10.0829 -10.0229 -10.0229 -3.5462 -3.5462 -2.4288 -2.4288 -2.4223 -2.4223 -0.5165 -0.5165 -0.1271 -0.1271 1.4973 1.4973 3.5337 3.5337 3.7557 3.7557 4.7747 4.7747 4.8403 4.8403 5.0677 5.0677 5.2827 5.2827 5.4524 5.4524 5.5014 5.5014 5.7525 5.7525 5.8010 5.8010 6.3201 6.3201 6.8677 6.8677 7.2054 7.2054 7.4647 7.4647 8.3639 8.3639 8.6884 8.6884 9.0566 9.0566 9.5368 9.5368 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 0.9216 0.9216 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 0.0990 0.2668 ( 35200 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6760 -28.6760 -28.6713 -28.6713 -28.3718 -28.3718 -28.3669 -28.3669 -11.5250 -11.5250 -11.4975 -11.4975 -11.2392 -11.2392 -11.2096 -11.2096 -10.4276 -10.4276 -10.3696 -10.3696 -10.3569 -10.3569 -10.3528 -10.3528 -10.1334 -10.1334 -10.0990 -10.0990 -10.0781 -10.0781 -10.0359 -10.0359 -3.4751 -3.4751 -2.4618 -2.4618 -2.3161 -2.3161 -0.4469 -0.4469 -0.2277 -0.2277 1.5344 1.5344 3.3705 3.3705 3.7041 3.7041 4.5313 4.5313 4.8870 4.8870 5.0593 5.0593 5.1432 5.1432 5.2039 5.2039 5.3712 5.3712 5.7839 5.7839 6.0028 6.0028 6.3868 6.3868 7.0736 7.0736 7.4743 7.4743 7.8496 7.8496 8.0472 8.0472 8.4163 8.4163 9.0234 9.0234 9.4737 9.4737 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 0.0000 0.0000 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 0.0990-0.8696 ( 35188 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6737 -28.6737 -28.6736 -28.6736 -28.3697 -28.3697 -28.3690 -28.3690 -11.5114 -11.5114 -11.5107 -11.5107 -11.2275 -11.2275 -11.2238 -11.2238 -10.3989 -10.3989 -10.3969 -10.3969 -10.3574 -10.3574 -10.3538 -10.3538 -10.1237 -10.1237 -10.1120 -10.1120 -10.0655 -10.0655 -10.0613 -10.0613 -3.2875 -3.2875 -2.5122 -2.5122 -2.3756 -2.3756 -0.3480 -0.3480 -0.3209 -0.3209 1.7354 1.7354 3.3332 3.3332 3.6948 3.6948 4.2869 4.2869 4.6224 4.6224 4.8121 4.8121 4.9157 4.9157 5.0781 5.0781 5.2473 5.2473 5.4882 5.4882 6.3023 6.3023 6.3947 6.3947 7.4251 7.4251 7.7807 7.7807 8.3496 8.3496 8.6764 8.6764 8.7109 8.7109 9.0946 9.0946 9.3799 9.3799 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 0.0000 0.0000 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 0.0990-0.4908 ( 35194 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6760 -28.6760 -28.6713 -28.6713 -28.3718 -28.3718 -28.3669 -28.3669 -11.5247 -11.5247 -11.4960 -11.4960 -11.2383 -11.2383 -11.2101 -11.2101 -10.4261 -10.4261 -10.3696 -10.3696 -10.3559 -10.3559 -10.3472 -10.3472 -10.1361 -10.1361 -10.1051 -10.1051 -10.0800 -10.0800 -10.0384 -10.0384 -3.3754 -3.3754 -2.4926 -2.4926 -2.4460 -2.4460 -0.4322 -0.4322 -0.2315 -0.2315 1.7048 1.7048 3.5316 3.5316 3.8587 3.8587 4.2810 4.2810 4.5976 4.5976 4.8818 4.8818 5.0806 5.0806 5.1751 5.1751 5.3478 5.3478 5.4922 5.4922 6.1385 6.1385 6.2035 6.2035 7.4046 7.4046 7.8057 7.8057 8.1754 8.1754 8.5374 8.5374 8.8084 8.8084 9.1070 9.1070 9.5703 9.5703 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 0.0000 0.0000 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 = 0.2500-1.0288 0.0273 ( 35194 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6760 -28.6760 -28.6713 -28.6713 -28.3718 -28.3718 -28.3669 -28.3669 -11.5247 -11.5247 -11.4960 -11.4960 -11.2383 -11.2383 -11.2101 -11.2101 -10.4261 -10.4261 -10.3696 -10.3696 -10.3559 -10.3559 -10.3472 -10.3472 -10.1361 -10.1361 -10.1051 -10.1051 -10.0800 -10.0800 -10.0384 -10.0384 -3.3754 -3.3754 -2.4926 -2.4926 -2.4460 -2.4460 -0.4322 -0.4322 -0.2315 -0.2315 1.7048 1.7048 3.5316 3.5316 3.8587 3.8587 4.2810 4.2810 4.5976 4.5976 4.8818 4.8818 5.0806 5.0806 5.1751 5.1751 5.3478 5.3478 5.4922 5.4922 6.1385 6.1385 6.2035 6.2035 7.4046 7.4046 7.8057 7.8057 8.1754 8.1754 8.5374 8.5374 8.8084 8.8084 9.1070 9.1070 9.5703 9.5703 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 0.0000 0.0000 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 = 0.2500-1.0288 0.4061 ( 35176 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6750 -28.6750 -28.6723 -28.6723 -28.3709 -28.3709 -28.3678 -28.3678 -11.5212 -11.5212 -11.5018 -11.5018 -11.2373 -11.2373 -11.2150 -11.2150 -10.4250 -10.4250 -10.3772 -10.3772 -10.3548 -10.3548 -10.3482 -10.3482 -10.1489 -10.1489 -10.0913 -10.0913 -10.0658 -10.0658 -10.0541 -10.0541 -3.3114 -3.3114 -2.5035 -2.5035 -2.3560 -2.3560 -0.4329 -0.4329 -0.2348 -0.2348 1.7369 1.7369 3.2917 3.2917 3.6819 3.6819 4.1174 4.1174 4.2740 4.2740 4.8917 4.8917 4.8972 4.8972 5.3510 5.3510 5.5959 5.5959 5.6481 5.6481 6.3568 6.3568 6.4905 6.4905 7.3981 7.3981 7.7457 7.7457 8.1328 8.1328 8.5832 8.5832 8.8024 8.8024 8.9271 8.9271 9.3024 9.3024 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 0.0000 0.0000 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 = 0.2500-1.0288-0.7303 ( 35201 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6740 -28.6740 -28.6733 -28.6733 -28.3697 -28.3697 -28.3689 -28.3689 -11.5126 -11.5126 -11.5112 -11.5112 -11.2298 -11.2298 -11.2257 -11.2257 -10.4129 -10.4129 -10.4020 -10.4020 -10.3528 -10.3528 -10.3357 -10.3357 -10.1491 -10.1491 -10.1000 -10.1000 -10.0901 -10.0901 -10.0345 -10.0345 -3.2123 -3.2123 -2.4766 -2.4766 -2.3503 -2.3503 -0.3920 -0.3920 -0.2688 -0.2688 1.7769 1.7769 3.1173 3.1173 3.6461 3.6461 3.9068 3.9068 4.4053 4.4053 4.7097 4.7097 4.9716 4.9716 5.0845 5.0845 5.4785 5.4785 5.5475 5.5475 6.4110 6.4110 6.8580 6.8580 7.4046 7.4046 7.8722 7.8722 8.3717 8.3717 8.6654 8.6654 8.8780 8.8780 8.9498 8.9498 9.2680 9.2680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9597 0.9597 0.0000 0.0000 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 = 0.2500-1.0288-0.3515 ( 35186 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6755 -28.6755 -28.6717 -28.6717 -28.3714 -28.3714 -28.3673 -28.3673 -11.5213 -11.5213 -11.5002 -11.5002 -11.2348 -11.2348 -11.2168 -11.2168 -10.4188 -10.4188 -10.3908 -10.3908 -10.3551 -10.3551 -10.3323 -10.3323 -10.1336 -10.1336 -10.1141 -10.1141 -10.0979 -10.0979 -10.0275 -10.0275 -3.2887 -3.2887 -2.4673 -2.4673 -2.4197 -2.4197 -0.4799 -0.4799 -0.1806 -0.1806 1.7387 1.7387 3.3644 3.3644 3.9401 3.9401 3.9950 3.9950 4.2940 4.2940 4.8605 4.8605 5.0381 5.0381 5.0860 5.0860 5.4315 5.4315 5.6203 5.6203 6.0820 6.0820 6.6392 6.6392 7.3356 7.3356 7.5652 7.5652 7.8276 7.8276 8.8699 8.8699 9.0018 9.0018 9.4836 9.4836 9.5918 9.5918 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 0.0000 0.0000 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 = 0.2500-0.6529-0.0192 ( 35188 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6737 -28.6737 -28.6736 -28.6736 -28.3697 -28.3697 -28.3690 -28.3690 -11.5114 -11.5114 -11.5107 -11.5107 -11.2275 -11.2275 -11.2238 -11.2238 -10.3989 -10.3989 -10.3969 -10.3969 -10.3574 -10.3574 -10.3538 -10.3538 -10.1237 -10.1237 -10.1120 -10.1120 -10.0655 -10.0655 -10.0613 -10.0613 -3.2875 -3.2875 -2.5122 -2.5122 -2.3756 -2.3756 -0.3480 -0.3480 -0.3209 -0.3209 1.7354 1.7354 3.3332 3.3332 3.6948 3.6948 4.2869 4.2869 4.6224 4.6224 4.8121 4.8121 4.9157 4.9157 5.0781 5.0781 5.2473 5.2473 5.4882 5.4882 6.3023 6.3023 6.3947 6.3947 7.4251 7.4251 7.7807 7.7807 8.3496 8.3496 8.6764 8.6764 8.7109 8.7109 9.0946 9.0946 9.3799 9.3799 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 0.0000 0.0000 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 = 0.2500-0.6529 0.3596 ( 35210 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6740 -28.6740 -28.6733 -28.6733 -28.3697 -28.3697 -28.3689 -28.3689 -11.5132 -11.5132 -11.5122 -11.5122 -11.2303 -11.2303 -11.2268 -11.2268 -10.4120 -10.4120 -10.4028 -10.4028 -10.3546 -10.3546 -10.3413 -10.3413 -10.1456 -10.1456 -10.0971 -10.0971 -10.0879 -10.0879 -10.0305 -10.0305 -3.2100 -3.2100 -2.4238 -2.4238 -2.3339 -2.3339 -0.4950 -0.4950 -0.3320 -0.3320 1.5629 1.5629 3.1829 3.1829 3.5357 3.5357 3.7483 3.7483 4.8348 4.8348 5.0938 5.0938 5.3540 5.3540 5.4621 5.4621 5.5350 5.5350 5.9259 5.9259 6.0729 6.0729 6.7553 6.7553 7.0196 7.0196 7.5824 7.5824 8.0446 8.0446 8.4123 8.4123 8.5161 8.5161 9.1106 9.1106 9.1796 9.1796 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 0.0002 0.0002 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 = 0.2500-0.6529-0.7768 ( 35238 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6742 -28.6742 -28.6731 -28.6731 -28.3698 -28.3698 -28.3688 -28.3688 -11.5140 -11.5140 -11.5130 -11.5130 -11.2326 -11.2326 -11.2287 -11.2287 -10.4202 -10.4202 -10.4098 -10.4098 -10.3477 -10.3477 -10.3297 -10.3297 -10.1596 -10.1596 -10.1121 -10.1121 -10.0798 -10.0798 -10.0204 -10.0204 -3.1302 -3.1302 -2.3706 -2.3706 -2.3257 -2.3257 -0.4225 -0.4225 -0.4131 -0.4131 1.6040 1.6040 3.1318 3.1318 3.3797 3.3797 3.5480 3.5480 4.5477 4.5477 5.0021 5.0021 5.0559 5.0559 5.5836 5.5836 5.6999 5.6999 5.9667 5.9667 6.1142 6.1142 7.1625 7.1625 7.5682 7.5682 7.7589 7.7589 7.9983 7.9983 8.4848 8.4848 8.6274 8.6274 8.9128 8.9128 9.1333 9.1333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6529-0.3980 ( 35201 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6740 -28.6740 -28.6733 -28.6733 -28.3697 -28.3697 -28.3689 -28.3689 -11.5126 -11.5126 -11.5112 -11.5112 -11.2298 -11.2298 -11.2257 -11.2257 -10.4129 -10.4129 -10.4020 -10.4020 -10.3528 -10.3528 -10.3357 -10.3357 -10.1491 -10.1491 -10.1000 -10.1000 -10.0901 -10.0901 -10.0345 -10.0345 -3.2123 -3.2123 -2.4766 -2.4766 -2.3503 -2.3503 -0.3920 -0.3920 -0.2688 -0.2688 1.7769 1.7769 3.1173 3.1173 3.6461 3.6461 3.9068 3.9068 4.4053 4.4053 4.7097 4.7097 4.9716 4.9716 5.0845 5.0845 5.4785 5.4785 5.5475 5.5475 6.4110 6.4110 6.8580 6.8580 7.4046 7.4046 7.8722 7.8722 8.3717 8.3717 8.6654 8.6654 8.8780 8.8780 8.9498 8.9498 9.2680 9.2680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9597 0.9597 0.0000 0.0000 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 0.5539 0.1312 ( 35224 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6736 -28.6736 -28.6736 -28.6736 -28.3697 -28.3697 -28.3690 -28.3690 -11.5111 -11.5111 -11.5110 -11.5110 -11.2275 -11.2275 -11.2238 -11.2238 -10.3981 -10.3981 -10.3977 -10.3977 -10.3556 -10.3556 -10.3555 -10.3555 -10.1237 -10.1237 -10.1121 -10.1121 -10.0654 -10.0654 -10.0614 -10.0614 -3.2865 -3.2865 -2.5316 -2.5316 -2.3539 -2.3539 -0.4344 -0.4344 -0.2347 -0.2347 1.7321 1.7321 3.3810 3.3810 3.8156 3.8156 3.9320 3.9320 4.6918 4.6918 4.7694 4.7694 4.8869 4.8869 5.2061 5.2061 5.3347 5.3347 5.6210 5.6210 6.1722 6.1722 6.5388 6.5388 7.2844 7.2844 7.6241 7.6241 8.0200 8.0200 8.6257 8.6257 8.9090 8.9090 9.4811 9.4811 9.7411 9.7411 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 0.0000 0.0000 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 0.5539 0.5100 ( 35210 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6740 -28.6740 -28.6733 -28.6733 -28.3697 -28.3697 -28.3689 -28.3689 -11.5132 -11.5132 -11.5122 -11.5122 -11.2303 -11.2303 -11.2268 -11.2268 -10.4120 -10.4120 -10.4028 -10.4028 -10.3546 -10.3546 -10.3413 -10.3413 -10.1456 -10.1456 -10.0971 -10.0971 -10.0879 -10.0879 -10.0305 -10.0305 -3.2100 -3.2100 -2.4238 -2.4238 -2.3339 -2.3339 -0.4950 -0.4950 -0.3320 -0.3320 1.5629 1.5629 3.1829 3.1829 3.5357 3.5357 3.7483 3.7483 4.8348 4.8348 5.0938 5.0938 5.3540 5.3540 5.4621 5.4621 5.5350 5.5350 5.9259 5.9259 6.0729 6.0729 6.7553 6.7553 7.0196 7.0196 7.5824 7.5824 8.0446 8.0446 8.4123 8.4123 8.5161 8.5161 9.1106 9.1106 9.1796 9.1796 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 0.0002 0.0002 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 0.5539-0.6264 ( 35240 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6742 -28.6742 -28.6731 -28.6731 -28.3697 -28.3697 -28.3688 -28.3688 -11.5147 -11.5147 -11.5139 -11.5139 -11.2331 -11.2331 -11.2298 -11.2298 -10.4197 -10.4197 -10.4104 -10.4104 -10.3503 -10.3503 -10.3345 -10.3345 -10.1561 -10.1561 -10.1082 -10.1082 -10.0778 -10.0778 -10.0169 -10.0169 -3.1293 -3.1293 -2.3130 -2.3130 -2.3052 -2.3052 -0.6111 -0.6111 -0.3783 -0.3783 1.4158 1.4158 2.9387 2.9387 3.2021 3.2021 3.9514 3.9514 5.1876 5.1876 5.2612 5.2612 5.5654 5.5654 5.6087 5.6087 5.6187 5.6187 5.9120 5.9120 6.1967 6.1967 6.9573 6.9573 7.0936 7.0936 7.3174 7.3174 8.4019 8.4019 8.4278 8.4278 8.4324 8.4324 8.5444 8.5444 8.7743 8.7743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0159 0.0159 0.0000 0.0000 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 0.9298 0.0847 ( 35194 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6760 -28.6760 -28.6713 -28.6713 -28.3718 -28.3718 -28.3669 -28.3669 -11.5247 -11.5247 -11.4960 -11.4960 -11.2383 -11.2383 -11.2101 -11.2101 -10.4261 -10.4261 -10.3696 -10.3696 -10.3559 -10.3559 -10.3472 -10.3472 -10.1361 -10.1361 -10.1051 -10.1051 -10.0800 -10.0800 -10.0384 -10.0384 -3.3754 -3.3754 -2.4926 -2.4926 -2.4460 -2.4460 -0.4322 -0.4322 -0.2315 -0.2315 1.7048 1.7048 3.5316 3.5316 3.8587 3.8587 4.2810 4.2810 4.5976 4.5976 4.8818 4.8818 5.0806 5.0806 5.1751 5.1751 5.3478 5.3478 5.4922 5.4922 6.1385 6.1385 6.2035 6.2035 7.4046 7.4046 7.8057 7.8057 8.1754 8.1754 8.5374 8.5374 8.8084 8.8084 9.1070 9.1070 9.5703 9.5703 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 0.0000 0.0000 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 0.9298 0.4635 ( 35200 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6756 -28.6756 -28.6717 -28.6717 -28.3713 -28.3713 -28.3673 -28.3673 -11.5218 -11.5218 -11.5013 -11.5013 -11.2357 -11.2357 -11.2169 -11.2169 -10.4198 -10.4198 -10.3907 -10.3907 -10.3570 -10.3570 -10.3373 -10.3373 -10.1295 -10.1295 -10.1110 -10.1110 -10.0954 -10.0954 -10.0243 -10.0243 -3.3420 -3.3420 -2.3966 -2.3966 -2.3759 -2.3759 -0.4674 -0.4674 -0.2832 -0.2832 1.5497 1.5497 3.3150 3.3150 3.6375 3.6375 4.1515 4.1515 4.7931 4.7931 5.1136 5.1136 5.1631 5.1631 5.3357 5.3357 5.4281 5.4281 5.8528 5.8528 6.1491 6.1491 6.5594 6.5594 7.0922 7.0922 7.2979 7.2979 7.8679 7.8679 7.9756 7.9756 8.5048 8.5048 9.2886 9.2886 9.3674 9.3674 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 0.0000 0.0000 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 0.9298-0.6729 ( 35210 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6740 -28.6740 -28.6733 -28.6733 -28.3697 -28.3697 -28.3689 -28.3689 -11.5132 -11.5132 -11.5122 -11.5122 -11.2303 -11.2303 -11.2268 -11.2268 -10.4120 -10.4120 -10.4028 -10.4028 -10.3546 -10.3546 -10.3413 -10.3413 -10.1456 -10.1456 -10.0971 -10.0971 -10.0879 -10.0879 -10.0305 -10.0305 -3.2100 -3.2100 -2.4238 -2.4238 -2.3339 -2.3339 -0.4950 -0.4950 -0.3320 -0.3320 1.5629 1.5629 3.1829 3.1829 3.5357 3.5357 3.7483 3.7483 4.8348 4.8348 5.0938 5.0938 5.3540 5.3540 5.4621 5.4621 5.5350 5.5350 5.9259 5.9259 6.0729 6.0729 6.7553 6.7553 7.0196 7.0196 7.5824 7.5824 8.0446 8.0446 8.4123 8.4123 8.5161 8.5161 9.1106 9.1106 9.1796 9.1796 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 0.0002 0.0002 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 0.9298-0.2941 ( 35214 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6750 -28.6750 -28.6723 -28.6723 -28.3709 -28.3709 -28.3678 -28.3678 -11.5214 -11.5214 -11.5014 -11.5014 -11.2372 -11.2372 -11.2158 -11.2158 -10.4241 -10.4241 -10.3769 -10.3769 -10.3540 -10.3540 -10.3498 -10.3498 -10.1489 -10.1489 -10.0936 -10.0936 -10.0648 -10.0648 -10.0531 -10.0531 -3.2480 -3.2480 -2.4666 -2.4666 -2.4550 -2.4550 -0.4426 -0.4426 -0.3029 -0.3029 1.7129 1.7129 3.5101 3.5101 3.5345 3.5345 3.9595 3.9595 4.7086 4.7086 4.8142 4.8142 5.1526 5.1526 5.3087 5.3087 5.4930 5.4930 5.5252 5.5252 6.0922 6.0922 6.5826 6.5826 7.7465 7.7465 7.9549 7.9549 8.1376 8.1376 8.5215 8.5215 9.0329 9.0329 9.1289 9.1289 9.5439 9.5439 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 0.0000 0.0000 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 =-0.5000-0.1980 0.2240 ( 35246 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6769 -28.6769 -28.6703 -28.6703 -28.3729 -28.3729 -28.3659 -28.3659 -11.5299 -11.5299 -11.4892 -11.4892 -11.2426 -11.2426 -11.2031 -11.2031 -10.4370 -10.4370 -10.3607 -10.3607 -10.3546 -10.3546 -10.3383 -10.3383 -10.1434 -10.1434 -10.1030 -10.1030 -10.0852 -10.0852 -10.0249 -10.0249 -3.4446 -3.4446 -2.5929 -2.5929 -2.4159 -2.4159 -0.5008 -0.5008 -0.1377 -0.1377 1.6673 1.6673 3.6670 3.6670 3.9420 3.9420 4.3846 4.3846 4.6438 4.6438 4.8293 4.8293 4.9910 4.9910 5.5279 5.5279 5.5875 5.5875 5.6754 5.6754 6.0282 6.0282 6.2155 6.2155 7.2321 7.2321 7.4167 7.4167 7.4738 7.4738 8.3284 8.3284 9.0521 9.0521 9.0777 9.0777 10.2268 10.2268 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 0.0000 0.0000 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 =-0.5000-0.1980 0.6028 ( 35194 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6760 -28.6760 -28.6713 -28.6713 -28.3718 -28.3718 -28.3669 -28.3669 -11.5247 -11.5247 -11.4960 -11.4960 -11.2383 -11.2383 -11.2101 -11.2101 -10.4261 -10.4261 -10.3696 -10.3696 -10.3559 -10.3559 -10.3472 -10.3472 -10.1361 -10.1361 -10.1051 -10.1051 -10.0800 -10.0800 -10.0384 -10.0384 -3.3754 -3.3754 -2.4926 -2.4926 -2.4460 -2.4460 -0.4322 -0.4322 -0.2315 -0.2315 1.7048 1.7048 3.5316 3.5316 3.8587 3.8587 4.2810 4.2810 4.5976 4.5976 4.8818 4.8818 5.0806 5.0806 5.1751 5.1751 5.3478 5.3478 5.4922 5.4922 6.1385 6.1385 6.2035 6.2035 7.4046 7.4046 7.8057 7.8057 8.1754 8.1754 8.5374 8.5374 8.8084 8.8084 9.1070 9.1070 9.5703 9.5703 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 0.0000 0.0000 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 =-0.5000-0.1980-0.5336 ( 35224 PWs) bands (ev): -39.2536 -39.2536 -39.2536 -39.2536 -28.6736 -28.6736 -28.6736 -28.6736 -28.3697 -28.3697 -28.3690 -28.3690 -11.5111 -11.5111 -11.5110 -11.5110 -11.2275 -11.2275 -11.2238 -11.2238 -10.3981 -10.3981 -10.3977 -10.3977 -10.3556 -10.3556 -10.3555 -10.3555 -10.1237 -10.1237 -10.1121 -10.1121 -10.0654 -10.0654 -10.0614 -10.0614 -3.2865 -3.2865 -2.5316 -2.5316 -2.3539 -2.3539 -0.4344 -0.4344 -0.2347 -0.2347 1.7321 1.7321 3.3810 3.3810 3.8156 3.8156 3.9320 3.9320 4.6918 4.6918 4.7694 4.7694 4.8869 4.8869 5.2061 5.2061 5.3347 5.3347 5.6210 5.6210 6.1722 6.1722 6.5388 6.5388 7.2844 7.2844 7.6241 7.6241 8.0200 8.0200 8.6257 8.6257 8.9090 8.9090 9.4811 9.4811 9.7411 9.7411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9012 ev ! total energy = -381.77659492 Ry Harris-Foulkes estimate = -381.77659492 Ry estimated scf accuracy < 3.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -73.90224043 Ry hartree contribution = 56.58250279 Ry xc contribution = -120.76246082 Ry ewald contribution = -243.69429140 Ry smearing contrib. (-TS) = -0.00010506 Ry convergence has been achieved in 10 iterations Writing output data file Sr2LiGe3.save init_run : 17.14s CPU 17.35s WALL ( 1 calls) electrons : 405.19s CPU 408.31s WALL ( 1 calls) Called by init_run: wfcinit : 16.47s CPU 16.60s WALL ( 1 calls) potinit : 0.11s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 347.55s CPU 349.65s WALL ( 11 calls) sum_band : 56.15s CPU 56.78s WALL ( 11 calls) v_of_rho : 0.21s CPU 0.21s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.20s CPU 0.19s WALL ( 11 calls) newd : 1.19s CPU 1.59s WALL ( 11 calls) mix_rho : 0.10s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.98s CPU 1.04s WALL ( 828 calls) cegterg : 332.26s CPU 334.25s WALL ( 396 calls) Called by sum_band: sum_band:bec : 2.13s CPU 2.15s WALL ( 396 calls) addusdens : 0.76s CPU 1.12s WALL ( 11 calls) Called by *egterg: h_psi : 279.60s CPU 281.48s WALL ( 1752 calls) s_psi : 8.78s CPU 8.84s WALL ( 1752 calls) g_psi : 0.31s CPU 0.34s WALL ( 1320 calls) cdiaghg : 29.32s CPU 29.45s WALL ( 1680 calls) cegterg:over : 9.78s CPU 9.65s WALL ( 1320 calls) cegterg:upda : 9.18s CPU 9.23s WALL ( 1320 calls) cegterg:last : 3.28s CPU 3.33s WALL ( 396 calls) cdiaghg:chol : 1.16s CPU 1.23s WALL ( 1680 calls) cdiaghg:inve : 0.77s CPU 0.82s WALL ( 1680 calls) cdiaghg:para : 1.70s CPU 1.77s WALL ( 3360 calls) Called by h_psi: h_psi:vloc : 260.44s CPU 262.24s WALL ( 1752 calls) h_psi:vnl : 18.60s CPU 18.64s WALL ( 1752 calls) add_vuspsi : 8.82s CPU 8.90s WALL ( 1752 calls) General routines calbec : 12.92s CPU 12.91s WALL ( 2148 calls) fft : 0.31s CPU 0.34s WALL ( 211 calls) fftw : 294.32s CPU 296.38s WALL ( 431636 calls) Parallel routines fft_scatter : 117.40s CPU 118.40s WALL ( 431847 calls) PWSCF : 7m20.85s CPU 7m28.21s WALL This run was terminated on: 22:25:19 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=