Program PWSCF v.6.1 (svn rev. 13369) starts on 21Apr2017 at 11:44:24 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 16 processors R & G space division: proc/nbgrp/npool/nimage = 16 Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card / ignored 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 IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Ni.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S 3D renormalized file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file H.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 283 160 46 39465 16746 2532 Max 284 161 48 39480 16759 2535 Sum 4543 2575 745 631617 268051 40535 bravais-lattice index = 0 lattice parameter (alat) = 14.2546 a.u. unit-cell volume = 6358.1659 (a.u.)^3 number of atoms/cell = 41 number of atomic types = 3 number of electrons = 368.00 number of Kohn-Sham states= 221 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 326.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.2000 number of iterations used = 8 local-TF mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) celldm(1)= 14.254561 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.534777 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.394512 ) PseudoPot. # 1 for Ni read from file: /home/francesco/Programs/qe-6.1/pseudo/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/Ni.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 2ea7818d390e0e17327c16e5f66f1b98 Pseudo is Projector augmented-wave + core cor, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.6.1 svn rev. 13369 Shape of augmentation charge: PSQ Using radial grid of 1195 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/francesco/Programs/qe-6.1/pseudo/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: aedf66b548e44bf06f0faf5f51843557 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.1 svn rev. 13369 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for H read from file: /home/francesco/Programs/qe-6.1/pseudo/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/H.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: f1a3661ea0ac3f839cdaf0e1d6e33b37 Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.6.1 svn rev. 13369 Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) C 4.00 12.01100 C( 1.00) H 1.00 1.00794 H( 1.00) Starting magnetic structure atomic species magnetization Ni 1.000 C 0.000 H 0.000 No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ni tau( 2) = ( -0.1666667 0.2886751 0.0000000 ) 3 Ni tau( 3) = ( -0.3333333 0.5773502 0.0000000 ) 4 Ni tau( 4) = ( 0.3333333 0.0000000 0.0000000 ) 5 Ni tau( 5) = ( 0.1666667 0.2886751 0.0000000 ) 6 Ni tau( 6) = ( 0.0000000 0.5773502 0.0000000 ) 7 Ni tau( 7) = ( 0.6666666 0.0000000 0.0000000 ) 8 Ni tau( 8) = ( 0.5000000 0.2886751 0.0000000 ) 9 Ni tau( 9) = ( 0.3333333 0.5773502 0.0000000 ) 10 Ni tau( 10) = ( 0.1666667 0.0962251 2.2652354 ) 11 Ni tau( 11) = ( 0.0000000 0.3849002 2.2652354 ) 12 Ni tau( 12) = ( -0.1666667 0.6735753 2.2652354 ) 13 Ni tau( 13) = ( 0.5000000 0.0962251 2.2652354 ) 14 Ni tau( 14) = ( 0.3333333 0.3849002 2.2652354 ) 15 Ni tau( 15) = ( 0.1666667 0.6735753 2.2652354 ) 16 Ni tau( 16) = ( 0.8333333 0.0962251 2.2652354 ) 17 Ni tau( 17) = ( 0.6666666 0.3849002 2.2652354 ) 18 Ni tau( 18) = ( 0.5000000 0.6735753 2.2652354 ) 19 Ni tau( 19) = ( 0.3333333 0.1924501 1.9929500 ) 20 Ni tau( 20) = ( 0.1666667 0.4811252 1.9929500 ) 21 Ni tau( 21) = ( 0.0000000 0.7698003 1.9929500 ) 22 Ni tau( 22) = ( 0.6666666 0.1924501 1.9929500 ) 23 Ni tau( 23) = ( 0.5000000 0.4811252 1.9929500 ) 24 Ni tau( 24) = ( 0.3333333 0.7698003 1.9929500 ) 25 Ni tau( 25) = ( 0.0000000 0.1924501 1.9929500 ) 26 Ni tau( 26) = ( -0.1666667 0.4811252 1.9929500 ) 27 Ni tau( 27) = ( -0.3333333 0.7698003 1.9929500 ) 28 Ni tau( 28) = ( 0.0000000 0.0000000 1.7234089 ) 29 Ni tau( 29) = ( -0.1666667 0.2886751 1.7234089 ) 30 Ni tau( 30) = ( -0.3333333 0.5773502 1.7234089 ) 31 Ni tau( 31) = ( 0.3333333 0.0000000 1.7234089 ) 32 Ni tau( 32) = ( 0.1666667 0.2886751 1.7234089 ) 33 Ni tau( 33) = ( 0.0000000 0.5773502 1.7234089 ) 34 Ni tau( 34) = ( 0.6666666 0.0000000 1.7234089 ) 35 Ni tau( 35) = ( 0.5000000 0.2886751 1.7234089 ) 36 Ni tau( 36) = ( 0.3333333 0.5773502 1.7234089 ) 37 C tau( 37) = ( 0.1554183 0.2821592 0.2884818 ) 38 H tau( 38) = ( 0.2810970 0.3549020 0.2970565 ) 39 H tau( 39) = ( 0.0478568 0.3584987 0.3492867 ) 40 H tau( 40) = ( 0.1680469 0.1508251 0.3491950 ) 41 H tau( 41) = ( 0.0265939 0.2077933 0.1362165 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ni tau( 2) = ( -0.0000000 0.3333333 0.0000000 ) 3 Ni tau( 3) = ( -0.0000000 0.6666666 0.0000000 ) 4 Ni tau( 4) = ( 0.3333333 0.0000000 0.0000000 ) 5 Ni tau( 5) = ( 0.3333333 0.3333333 0.0000000 ) 6 Ni tau( 6) = ( 0.3333333 0.6666666 0.0000000 ) 7 Ni tau( 7) = ( 0.6666666 0.0000000 0.0000000 ) 8 Ni tau( 8) = ( 0.6666666 0.3333333 0.0000000 ) 9 Ni tau( 9) = ( 0.6666666 0.6666666 0.0000000 ) 10 Ni tau( 10) = ( 0.2222222 0.1111111 0.8936628 ) 11 Ni tau( 11) = ( 0.2222222 0.4444444 0.8936628 ) 12 Ni tau( 12) = ( 0.2222222 0.7777777 0.8936628 ) 13 Ni tau( 13) = ( 0.5555555 0.1111111 0.8936628 ) 14 Ni tau( 14) = ( 0.5555555 0.4444444 0.8936628 ) 15 Ni tau( 15) = ( 0.5555555 0.7777777 0.8936628 ) 16 Ni tau( 16) = ( 0.8888889 0.1111111 0.8936628 ) 17 Ni tau( 17) = ( 0.8888888 0.4444444 0.8936628 ) 18 Ni tau( 18) = ( 0.8888888 0.7777777 0.8936628 ) 19 Ni tau( 19) = ( 0.4444444 0.2222222 0.7862429 ) 20 Ni tau( 20) = ( 0.4444444 0.5555556 0.7862429 ) 21 Ni tau( 21) = ( 0.4444444 0.8888889 0.7862429 ) 22 Ni tau( 22) = ( 0.7777777 0.2222222 0.7862429 ) 23 Ni tau( 23) = ( 0.7777777 0.5555556 0.7862429 ) 24 Ni tau( 24) = ( 0.7777777 0.8888889 0.7862429 ) 25 Ni tau( 25) = ( 0.1111111 0.2222222 0.7862429 ) 26 Ni tau( 26) = ( 0.1111111 0.5555556 0.7862429 ) 27 Ni tau( 27) = ( 0.1111111 0.8888889 0.7862429 ) 28 Ni tau( 28) = ( 0.0000000 0.0000000 0.6799056 ) 29 Ni tau( 29) = ( -0.0000000 0.3333333 0.6799056 ) 30 Ni tau( 30) = ( -0.0000000 0.6666666 0.6799056 ) 31 Ni tau( 31) = ( 0.3333333 0.0000000 0.6799056 ) 32 Ni tau( 32) = ( 0.3333333 0.3333333 0.6799056 ) 33 Ni tau( 33) = ( 0.3333333 0.6666666 0.6799056 ) 34 Ni tau( 34) = ( 0.6666666 0.0000000 0.6799056 ) 35 Ni tau( 35) = ( 0.6666666 0.3333333 0.6799056 ) 36 Ni tau( 36) = ( 0.6666666 0.6666666 0.6799056 ) 37 C tau( 37) = ( 0.3183229 0.3258093 0.1138096 ) 38 H tau( 38) = ( 0.4859997 0.4098055 0.1171924 ) 39 H tau( 39) = ( 0.2548361 0.4139586 0.1377978 ) 40 H tau( 40) = ( 0.2551258 0.1741578 0.1377617 ) 41 H tau( 41) = ( 0.1465634 0.2399390 0.0537391 ) number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0073 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0625000 k( 2) = ( 0.0000000 0.2886751 0.0000000), wk = 0.1250000 k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 4) = ( 0.2500000 0.1443376 0.0000000), wk = 0.1250000 k( 5) = ( 0.2500000 0.4330127 0.0000000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.4330127 0.0000000), wk = 0.1250000 k( 7) = ( 0.2500000 -0.1443376 0.0000000), wk = 0.1250000 k( 8) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0625000 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.1250000 k( 10) = ( -0.5000000 -0.8660254 0.0000000), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0625000 k( 2) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 4) = ( 0.2500000 0.0000000 0.0000000), wk = 0.1250000 k( 5) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1250000 k( 7) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0625000 k( 9) = ( -0.5000000 0.2500000 0.0000000), wk = 0.1250000 k( 10) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0625000 Dense grid: 631617 G-vectors FFT dimensions: ( 81, 81, 216) Smooth grid: 268051 G-vectors FFT dimensions: ( 64, 64, 160) Estimated max dynamical RAM per process > 272.79MB Estimated total allocated dynamical RAM > 4364.69MB Generating pointlists ... new r_m : 0.0872 (alat units) 1.2434 (a.u.) for type 1 new r_m : 0.0599 (alat units) 0.8540 (a.u.) for type 2 new r_m : 0.0599 (alat units) 0.8540 (a.u.) for type 3 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.001215 starting charge 367.99090, renormalised to 368.00000 negative rho (up, down): 1.215E-03 7.837E-05 Starting wfc are 332 randomized atomic wfcs Checking if some PAW data can be deallocated... node 0, deallocated PAW data for type: 2 node 0, deallocated PAW data for type: 3 node 1, deallocated PAW data for type: 2 node 1, deallocated PAW data for type: 3 node 2, deallocated PAW data for type: 2 node 2, deallocated PAW data for type: 3 node 3, deallocated PAW data for type: 2 node 3, deallocated PAW data for type: 3 node 4, deallocated PAW data for type: 2 node 4, deallocated PAW data for type: 3 node 5, deallocated PAW data for type: 2 node 5, deallocated PAW data for type: 3 node 6, deallocated PAW data for type: 2 node 6, deallocated PAW data for type: 3 node 7, deallocated PAW data for type: 2 node 7, deallocated PAW data for type: 3 node 8, deallocated PAW data for type: 2 node 8, deallocated PAW data for type: 3 node 9, deallocated PAW data for type: 2 node 9, deallocated PAW data for type: 3 node 10, deallocated PAW data for type: 2 node 10, deallocated PAW data for type: 3 node 11, deallocated PAW data for type: 2 node 11, deallocated PAW data for type: 3 node 12, deallocated PAW data for type: 2 node 12, deallocated PAW data for type: 3 node 13, deallocated PAW data for type: 3 node 14, deallocated PAW data for type: 1 node 14, deallocated PAW data for type: 2 node 15, deallocated PAW data for type: 1 node 15, deallocated PAW data for type: 2 total cpu time spent up to now is 29.8 secs per-process dynamical memory: 255.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 negative rho (up, down): 1.745E-04 3.872E-09 total cpu time spent up to now is 85.9 secs total energy = -6682.95339523 Ry Harris-Foulkes estimate = -6674.21697111 Ry estimated scf accuracy < 54.78771647 Ry total magnetization = 73.99 Bohr mag/cell absolute magnetization = 74.38 Bohr mag/cell iteration # 2 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 1.211E-06 7.294E-10 total cpu time spent up to now is 129.2 secs total energy = -6696.49273376 Ry Harris-Foulkes estimate = -6683.37800815 Ry estimated scf accuracy < 35.43868882 Ry total magnetization = 69.91 Bohr mag/cell absolute magnetization = 69.98 Bohr mag/cell iteration # 3 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 9.63E-03, avg # of iterations = 1.0 negative rho (up, down): 0.000E+00 1.579E-08 total cpu time spent up to now is 172.1 secs total energy = -6706.04979743 Ry Harris-Foulkes estimate = -6697.27405848 Ry estimated scf accuracy < 24.46455994 Ry total magnetization = 53.41 Bohr mag/cell absolute magnetization = 53.93 Bohr mag/cell iteration # 4 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.65E-03, avg # of iterations = 1.0 total cpu time spent up to now is 214.7 secs total energy = -6707.43376167 Ry Harris-Foulkes estimate = -6707.34501725 Ry estimated scf accuracy < 6.03241954 Ry total magnetization = 30.51 Bohr mag/cell absolute magnetization = 35.95 Bohr mag/cell iteration # 5 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.64E-03, avg # of iterations = 1.0 total cpu time spent up to now is 256.1 secs total energy = -6707.50630853 Ry Harris-Foulkes estimate = -6707.64249732 Ry estimated scf accuracy < 3.60548029 Ry total magnetization = 27.90 Bohr mag/cell absolute magnetization = 33.43 Bohr mag/cell iteration # 6 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 9.80E-04, avg # of iterations = 1.3 total cpu time spent up to now is 298.3 secs total energy = -6707.66862457 Ry Harris-Foulkes estimate = -6707.71807907 Ry estimated scf accuracy < 1.63191631 Ry total magnetization = 23.89 Bohr mag/cell absolute magnetization = 29.66 Bohr mag/cell iteration # 7 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.43E-04, avg # of iterations = 1.6 total cpu time spent up to now is 341.4 secs total energy = -6707.67942658 Ry Harris-Foulkes estimate = -6707.70487945 Ry estimated scf accuracy < 0.60248550 Ry total magnetization = 23.87 Bohr mag/cell absolute magnetization = 29.39 Bohr mag/cell iteration # 8 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 2.2 total cpu time spent up to now is 386.6 secs total energy = -6707.67611609 Ry Harris-Foulkes estimate = -6707.70726660 Ry estimated scf accuracy < 0.54462128 Ry total magnetization = 23.87 Bohr mag/cell absolute magnetization = 28.78 Bohr mag/cell iteration # 9 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 2.8 total cpu time spent up to now is 434.0 secs total energy = -6707.66955082 Ry Harris-Foulkes estimate = -6707.68942613 Ry estimated scf accuracy < 0.28559166 Ry total magnetization = 23.86 Bohr mag/cell absolute magnetization = 28.11 Bohr mag/cell iteration # 10 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.76E-05, avg # of iterations = 3.8 total cpu time spent up to now is 484.4 secs total energy = -6707.65330198 Ry Harris-Foulkes estimate = -6707.67629779 Ry estimated scf accuracy < 0.16070257 Ry total magnetization = 23.98 Bohr mag/cell absolute magnetization = 27.93 Bohr mag/cell iteration # 11 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.37E-05, avg # of iterations = 4.7 total cpu time spent up to now is 539.4 secs total energy = -6707.64570415 Ry Harris-Foulkes estimate = -6707.66298168 Ry estimated scf accuracy < 0.08734993 Ry total magnetization = 24.30 Bohr mag/cell absolute magnetization = 27.98 Bohr mag/cell iteration # 12 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.37E-05, avg # of iterations = 6.9 total cpu time spent up to now is 613.7 secs total energy = -6707.64345709 Ry Harris-Foulkes estimate = -6707.65142476 Ry estimated scf accuracy < 0.04942014 Ry total magnetization = 24.15 Bohr mag/cell absolute magnetization = 27.64 Bohr mag/cell iteration # 13 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 3.5 total cpu time spent up to now is 664.3 secs total energy = -6707.64083995 Ry Harris-Foulkes estimate = -6707.64487638 Ry estimated scf accuracy < 0.03712454 Ry total magnetization = 24.39 Bohr mag/cell absolute magnetization = 27.72 Bohr mag/cell iteration # 14 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 6.5 total cpu time spent up to now is 730.6 secs total energy = -6707.63583929 Ry Harris-Foulkes estimate = -6707.64161492 Ry estimated scf accuracy < 0.02838995 Ry total magnetization = 24.32 Bohr mag/cell absolute magnetization = 27.61 Bohr mag/cell iteration # 15 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.71E-06, avg # of iterations = 7.5 negative rho (up, down): 1.860E-03 9.300E-04 total cpu time spent up to now is 797.2 secs total energy = -6707.63242124 Ry Harris-Foulkes estimate = -6707.63669397 Ry estimated scf accuracy < 0.01569531 Ry total magnetization = 24.30 Bohr mag/cell absolute magnetization = 27.77 Bohr mag/cell iteration # 16 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.27E-06, avg # of iterations = 5.2 negative rho (up, down): 3.851E-03 2.544E-03 total cpu time spent up to now is 855.4 secs total energy = -6707.63257504 Ry Harris-Foulkes estimate = -6707.63323416 Ry estimated scf accuracy < 0.00805839 Ry total magnetization = 24.18 Bohr mag/cell absolute magnetization = 27.85 Bohr mag/cell iteration # 17 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.19E-06, avg # of iterations = 6.8 negative rho (up, down): 3.367E-03 2.143E-03 total cpu time spent up to now is 918.1 secs total energy = -6707.63239136 Ry Harris-Foulkes estimate = -6707.63270257 Ry estimated scf accuracy < 0.00651058 Ry total magnetization = 24.12 Bohr mag/cell absolute magnetization = 27.83 Bohr mag/cell iteration # 18 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.77E-06, avg # of iterations = 6.0 negative rho (up, down): 2.439E-03 1.835E-03 total cpu time spent up to now is 979.7 secs total energy = -6707.63215648 Ry Harris-Foulkes estimate = -6707.63248883 Ry estimated scf accuracy < 0.00459223 Ry total magnetization = 24.02 Bohr mag/cell absolute magnetization = 27.76 Bohr mag/cell iteration # 19 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.25E-06, avg # of iterations = 8.4 negative rho (up, down): 2.600E-03 2.151E-03 total cpu time spent up to now is 1055.7 secs total energy = -6707.63270874 Ry Harris-Foulkes estimate = -6707.63253137 Ry estimated scf accuracy < 0.00200869 Ry total magnetization = 23.72 Bohr mag/cell absolute magnetization = 27.50 Bohr mag/cell iteration # 20 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.46E-07, avg # of iterations = 3.8 negative rho (up, down): 2.225E-03 1.832E-03 total cpu time spent up to now is 1107.4 secs total energy = -6707.63294895 Ry Harris-Foulkes estimate = -6707.63274965 Ry estimated scf accuracy < 0.00068007 Ry total magnetization = 23.66 Bohr mag/cell absolute magnetization = 27.45 Bohr mag/cell iteration # 21 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.85E-07, avg # of iterations = 6.2 negative rho (up, down): 1.477E-03 1.167E-03 total cpu time spent up to now is 1168.4 secs total energy = -6707.63311749 Ry Harris-Foulkes estimate = -6707.63297319 Ry estimated scf accuracy < 0.00051743 Ry total magnetization = 23.70 Bohr mag/cell absolute magnetization = 27.46 Bohr mag/cell iteration # 22 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.41E-07, avg # of iterations = 5.5 negative rho (up, down): 7.756E-04 5.611E-04 total cpu time spent up to now is 1226.7 secs total energy = -6707.63342771 Ry Harris-Foulkes estimate = -6707.63313572 Ry estimated scf accuracy < 0.00037812 Ry total magnetization = 23.72 Bohr mag/cell absolute magnetization = 27.47 Bohr mag/cell iteration # 23 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 5.7 negative rho (up, down): 4.832E-04 3.168E-04 total cpu time spent up to now is 1285.6 secs total energy = -6707.63358629 Ry Harris-Foulkes estimate = -6707.63344269 Ry estimated scf accuracy < 0.00018017 Ry total magnetization = 23.77 Bohr mag/cell absolute magnetization = 27.49 Bohr mag/cell iteration # 24 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.90E-08, avg # of iterations = 3.8 negative rho (up, down): 5.640E-04 3.875E-04 total cpu time spent up to now is 1337.5 secs total energy = -6707.63360974 Ry Harris-Foulkes estimate = -6707.63359950 Ry estimated scf accuracy < 0.00007103 Ry total magnetization = 23.84 Bohr mag/cell absolute magnetization = 27.51 Bohr mag/cell iteration # 25 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 1.9 negative rho (up, down): 7.683E-04 5.755E-04 total cpu time spent up to now is 1382.1 secs total energy = -6707.63361327 Ry Harris-Foulkes estimate = -6707.63361360 Ry estimated scf accuracy < 0.00004421 Ry total magnetization = 23.87 Bohr mag/cell absolute magnetization = 27.53 Bohr mag/cell iteration # 26 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 1.0 negative rho (up, down): 8.991E-04 7.084E-04 total cpu time spent up to now is 1432.7 secs total energy = -6707.63361224 Ry Harris-Foulkes estimate = -6707.63361431 Ry estimated scf accuracy < 0.00002588 Ry total magnetization = 23.88 Bohr mag/cell absolute magnetization = 27.54 Bohr mag/cell iteration # 27 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.03E-09, avg # of iterations = 1.6 negative rho (up, down): 1.092E-03 8.940E-04 total cpu time spent up to now is 1478.0 secs total energy = -6707.63361601 Ry Harris-Foulkes estimate = -6707.63361310 Ry estimated scf accuracy < 0.00001472 Ry total magnetization = 23.88 Bohr mag/cell absolute magnetization = 27.54 Bohr mag/cell iteration # 28 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.00E-09, avg # of iterations = 2.1 negative rho (up, down): 1.162E-03 9.554E-04 total cpu time spent up to now is 1524.9 secs total energy = -6707.63361887 Ry Harris-Foulkes estimate = -6707.63361667 Ry estimated scf accuracy < 0.00000668 Ry total magnetization = 23.89 Bohr mag/cell absolute magnetization = 27.55 Bohr mag/cell iteration # 29 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.82E-09, avg # of iterations = 1.9 negative rho (up, down): 1.188E-03 9.699E-04 total cpu time spent up to now is 1570.2 secs total energy = -6707.63362081 Ry Harris-Foulkes estimate = -6707.63361913 Ry estimated scf accuracy < 0.00000399 Ry total magnetization = 23.89 Bohr mag/cell absolute magnetization = 27.55 Bohr mag/cell iteration # 30 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 1.9 negative rho (up, down): 9.984E-04 7.751E-04 total cpu time spent up to now is 1615.5 secs total energy = -6707.63362114 Ry Harris-Foulkes estimate = -6707.63362100 Ry estimated scf accuracy < 0.00000178 Ry total magnetization = 23.89 Bohr mag/cell absolute magnetization = 27.56 Bohr mag/cell iteration # 31 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.85E-10, avg # of iterations = 1.6 negative rho (up, down): 9.580E-04 7.242E-04 total cpu time spent up to now is 1659.8 secs total energy = -6707.63362156 Ry Harris-Foulkes estimate = -6707.63362122 Ry estimated scf accuracy < 0.00000126 Ry total magnetization = 23.88 Bohr mag/cell absolute magnetization = 27.56 Bohr mag/cell iteration # 32 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.43E-10, avg # of iterations = 2.5 negative rho (up, down): 8.984E-04 6.640E-04 total cpu time spent up to now is 1716.7 secs total energy = -6707.63362150 Ry Harris-Foulkes estimate = -6707.63362165 Ry estimated scf accuracy < 0.00000045 Ry total magnetization = 23.88 Bohr mag/cell absolute magnetization = 27.56 Bohr mag/cell iteration # 33 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 2.5 negative rho (up, down): 8.929E-04 6.584E-04 total cpu time spent up to now is 1767.2 secs total energy = -6707.63362147 Ry Harris-Foulkes estimate = -6707.63362153 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 23.88 Bohr mag/cell absolute magnetization = 27.56 Bohr mag/cell iteration # 34 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.84E-11, avg # of iterations = 2.7 negative rho (up, down): 9.036E-04 6.701E-04 total cpu time spent up to now is 1817.6 secs total energy = -6707.63362154 Ry Harris-Foulkes estimate = -6707.63362149 Ry estimated scf accuracy < 0.00000015 Ry total magnetization = 23.88 Bohr mag/cell absolute magnetization = 27.56 Bohr mag/cell iteration # 35 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.03E-11, avg # of iterations = 1.8 negative rho (up, down): 9.061E-04 6.742E-04 total cpu time spent up to now is 1863.4 secs total energy = -6707.63362157 Ry Harris-Foulkes estimate = -6707.63362155 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 23.88 Bohr mag/cell absolute magnetization = 27.56 Bohr mag/cell iteration # 36 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.05E-11, avg # of iterations = 1.6 negative rho (up, down): 9.142E-04 6.833E-04 total cpu time spent up to now is 1907.7 secs total energy = -6707.63362160 Ry Harris-Foulkes estimate = -6707.63362158 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 23.88 Bohr mag/cell absolute magnetization = 27.56 Bohr mag/cell iteration # 37 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.41E-11, avg # of iterations = 2.2 negative rho (up, down): 9.239E-04 6.930E-04 total cpu time spent up to now is 1955.7 secs total energy = -6707.63362163 Ry Harris-Foulkes estimate = -6707.63362161 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 23.88 Bohr mag/cell absolute magnetization = 27.56 Bohr mag/cell iteration # 38 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 8.23E-12, avg # of iterations = 1.1 negative rho (up, down): 9.277E-04 6.966E-04 total cpu time spent up to now is 2000.0 secs total energy = -6707.63362164 Ry Harris-Foulkes estimate = -6707.63362163 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 23.89 Bohr mag/cell absolute magnetization = 27.56 Bohr mag/cell iteration # 39 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.41E-12, avg # of iterations = 2.5 negative rho (up, down): 9.066E-04 6.760E-04 Magnetic moment per site: atom: 1 charge: 6.5648 magn: 0.5714 constr: 0.0000 atom: 2 charge: 6.5648 magn: 0.5714 constr: 0.0000 atom: 3 charge: 6.5584 magn: 0.6585 constr: 0.0000 atom: 4 charge: 6.5628 magn: 0.6549 constr: 0.0000 atom: 5 charge: 6.5523 magn: 0.3353 constr: 0.0000 atom: 6 charge: 6.5628 magn: 0.6549 constr: 0.0000 atom: 7 charge: 6.5588 magn: 0.6544 constr: 0.0000 atom: 8 charge: 6.5614 magn: 0.6422 constr: 0.0000 atom: 9 charge: 6.5614 magn: 0.6421 constr: 0.0000 atom: 10 charge: 6.5493 magn: 0.6543 constr: 0.0000 atom: 11 charge: 6.5493 magn: 0.6543 constr: 0.0000 atom: 12 charge: 6.5486 magn: 0.6634 constr: 0.0000 atom: 13 charge: 6.5491 magn: 0.6611 constr: 0.0000 atom: 14 charge: 6.5483 magn: 0.6242 constr: 0.0000 atom: 15 charge: 6.5491 magn: 0.6611 constr: 0.0000 atom: 16 charge: 6.5491 magn: 0.6623 constr: 0.0000 atom: 17 charge: 6.5487 magn: 0.6583 constr: 0.0000 atom: 18 charge: 6.5487 magn: 0.6583 constr: 0.0000 atom: 19 charge: 6.5498 magn: 0.6754 constr: 0.0000 atom: 20 charge: 6.5498 magn: 0.6754 constr: 0.0000 atom: 21 charge: 6.5496 magn: 0.6687 constr: 0.0000 atom: 22 charge: 6.5496 magn: 0.6734 constr: 0.0000 atom: 23 charge: 6.5500 magn: 0.6533 constr: 0.0000 atom: 24 charge: 6.5496 magn: 0.6734 constr: 0.0000 atom: 25 charge: 6.5499 magn: 0.6698 constr: 0.0000 atom: 26 charge: 6.5499 magn: 0.6683 constr: 0.0000 atom: 27 charge: 6.5499 magn: 0.6683 constr: 0.0000 atom: 28 charge: 6.5598 magn: 0.6522 constr: 0.0000 atom: 29 charge: 6.5598 magn: 0.6522 constr: 0.0000 atom: 30 charge: 6.5592 magn: 0.6780 constr: 0.0000 atom: 31 charge: 6.5598 magn: 0.6519 constr: 0.0000 atom: 32 charge: 6.5594 magn: 0.6592 constr: 0.0000 atom: 33 charge: 6.5598 magn: 0.6519 constr: 0.0000 atom: 34 charge: 6.5595 magn: 0.6555 constr: 0.0000 atom: 35 charge: 6.5597 magn: 0.6553 constr: 0.0000 atom: 36 charge: 6.5597 magn: 0.6553 constr: 0.0000 atom: 37 charge: 0.8369 magn: -0.0013 constr: 0.0000 atom: 38 charge: 0.4866 magn: -0.0014 constr: 0.0000 atom: 39 charge: 0.4930 magn: -0.0001 constr: 0.0000 atom: 40 charge: 0.4930 magn: -0.0001 constr: 0.0000 atom: 41 charge: 0.3782 magn: -0.0036 constr: 0.0000 total cpu time spent up to now is 2047.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 33559 PWs) bands (ev): -9.7484 -5.3761 -4.3383 -3.6713 -2.6779 -2.6707 -2.3087 -2.2842 -2.2834 -2.2815 -2.2775 -2.2752 -2.0062 -1.6222 -1.5684 -1.5628 -1.5567 -1.5542 -1.5530 -1.3416 -0.8928 -0.8806 -0.8698 -0.8654 -0.8624 -0.7404 -0.5985 -0.5866 -0.5844 -0.5832 -0.5801 -0.5700 -0.3681 -0.3660 -0.3601 -0.3598 -0.3425 -0.3399 -0.3349 -0.3287 -0.3261 -0.3150 -0.2708 -0.2677 -0.1908 -0.1907 -0.1879 -0.1842 -0.0837 -0.0732 -0.0125 0.0033 0.0047 0.0133 0.0169 0.0363 0.0734 0.1062 0.4309 0.4564 0.4587 0.4606 0.4658 0.4942 0.5365 0.5412 0.5436 0.5503 0.5779 0.6394 0.6428 0.6467 0.6487 0.6534 0.6823 0.7137 0.8246 0.8329 0.8341 0.8482 0.8483 0.9329 0.9336 0.9361 0.9365 0.9385 0.9545 0.9737 0.9748 0.9837 1.0415 1.0466 1.0490 1.0491 1.0531 1.0550 1.0567 1.0631 1.0748 1.0903 1.0991 1.1063 1.1073 1.1175 1.1233 1.1716 1.1840 1.1877 1.2002 1.2023 1.2879 1.3802 1.4397 1.4416 1.4575 1.4586 1.4758 1.5318 1.5461 1.5508 1.5523 1.5529 1.5601 1.6008 1.6642 1.6717 1.6755 1.6852 1.6935 1.6986 1.7707 1.8801 1.8803 1.9006 1.9020 1.9047 1.9054 1.9646 1.9725 1.9762 1.9777 1.9812 1.9832 2.0106 2.0125 2.0560 2.0596 2.0612 2.0675 2.0715 2.1130 2.1655 2.1666 2.1675 2.1685 2.1708 2.1736 2.1938 2.2272 2.2339 2.2536 2.2541 2.2658 2.2709 2.2722 2.2736 2.2766 2.2831 2.2908 2.2912 2.3069 2.3108 2.3127 2.3198 2.3208 2.3220 2.3250 2.3444 2.3589 2.3625 2.3753 2.3792 2.3811 2.3849 2.3874 2.3937 2.4007 2.4031 2.4031 2.4054 2.4142 2.5158 2.5215 2.5468 2.5532 2.5570 2.5572 2.5601 2.5685 2.8779 3.4150 3.5853 3.6787 3.6888 3.6984 3.7086 4.5031 5.7297 6.0033 6.0548 6.0688 6.1052 6.6588 7.2773 7.5090 7.7486 7.7721 7.7784 7.9846 8.0129 8.0130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9998 0.9998 0.9998 0.9998 0.9998 0.9998 0.9998 0.9998 0.9997 0.9997 0.9997 0.9996 0.9996 0.9996 0.9996 0.9996 0.9995 0.9995 0.9995 0.9995 0.9995 0.9994 0.9984 0.9983 0.9978 0.9977 0.9976 0.9976 0.9975 0.9973 0.9436 0.0722 0.0140 0.0055 0.0050 0.0046 0.0041 0.0000 0.0000 0.0000 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 0.2887 0.0000 ( 33553 PWs) bands (ev): -9.7478 -5.1510 -4.2355 -3.6127 -3.3845 -2.7490 -2.6989 -2.6505 -2.5716 -2.2315 -1.9246 -1.7499 -1.7093 -1.7009 -1.6441 -1.5290 -1.3930 -1.2617 -1.2581 -1.2293 -0.9749 -0.8591 -0.8214 -0.8006 -0.7962 -0.7458 -0.7132 -0.6259 -0.6232 -0.6125 -0.6051 -0.5988 -0.5948 -0.5725 -0.5115 -0.4458 -0.4398 -0.3754 -0.3696 -0.3445 -0.3351 -0.2780 -0.2728 -0.1877 -0.1651 -0.1517 -0.1194 -0.1079 -0.0996 -0.0732 -0.0494 0.0554 0.0580 0.0930 0.1030 0.1281 0.1512 0.2396 0.2557 0.2756 0.2934 0.4165 0.4336 0.4596 0.4880 0.5019 0.5262 0.5488 0.5555 0.5744 0.5803 0.5973 0.6607 0.6817 0.7112 0.7568 0.7668 0.7880 0.8436 0.8661 0.8715 0.8753 0.8996 0.9056 0.9188 0.9369 0.9412 0.9555 0.9612 0.9720 0.9778 0.9822 0.9925 1.0007 1.0067 1.0172 1.0322 1.0434 1.0876 1.0920 1.1132 1.1188 1.1308 1.1403 1.1537 1.1624 1.1702 1.1834 1.1881 1.1978 1.2009 1.2108 1.2255 1.2717 1.2919 1.3400 1.4151 1.4824 1.5032 1.5135 1.5236 1.5469 1.5634 1.5933 1.5973 1.6005 1.6026 1.6068 1.6619 1.6868 1.7099 1.7480 1.7720 1.8002 1.8143 1.8225 1.8812 1.8907 1.8998 1.9252 1.9332 1.9501 1.9775 2.0034 2.0064 2.0128 2.0254 2.0288 2.0311 2.0477 2.0797 2.0966 2.1034 2.1285 2.1353 2.1384 2.1460 2.1520 2.1677 2.1781 2.2227 2.2364 2.2619 2.3015 2.3149 2.3284 2.3358 2.3404 2.3476 2.3632 2.3720 2.4013 2.4066 2.4116 2.4169 2.4192 2.4242 2.4364 2.4446 2.4475 2.4613 2.4687 2.4778 2.5008 2.5114 2.5195 2.5238 2.5271 2.5313 2.5456 2.6133 2.6422 2.6658 2.7276 2.9046 2.9114 3.0202 3.1695 3.1858 3.2863 3.4202 3.4649 3.7549 4.2047 4.4206 4.6319 4.7765 5.0832 5.5492 5.7610 5.7799 5.9235 6.3494 6.5470 6.6822 6.8192 6.8544 7.0825 7.4386 7.5370 7.6940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9998 0.9997 0.9997 0.9997 0.9997 0.9996 0.9995 0.9995 0.9994 0.9994 0.9994 0.9994 0.9993 0.9992 0.9992 0.9991 0.9990 0.9989 0.9986 0.9985 0.9983 0.9983 0.9982 0.9981 0.9979 0.9958 0.9944 0.9929 0.9869 0.9276 0.9229 0.8012 0.4754 0.4351 0.2199 0.0688 0.0451 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 33478 PWs) bands (ev): -9.7472 -4.5807 -4.4439 -4.0162 -3.2299 -3.1108 -2.8570 -2.8171 -2.6372 -2.3674 -1.8134 -1.7901 -1.5899 -1.3924 -1.3094 -1.2172 -1.1008 -1.0970 -1.0963 -1.0932 -1.0270 -0.9762 -0.9151 -0.9136 -0.9109 -0.9019 -0.8262 -0.7395 -0.7247 -0.7028 -0.6447 -0.6013 -0.5805 -0.5776 -0.5423 -0.5149 -0.5124 -0.5118 -0.4871 -0.2890 -0.2826 -0.2588 -0.2334 -0.2086 -0.2028 -0.1963 -0.0753 -0.0638 -0.0424 -0.0371 -0.0321 -0.0061 0.0961 0.1162 0.2172 0.2317 0.2438 0.2480 0.2749 0.2840 0.2906 0.3030 0.3757 0.4030 0.4926 0.5028 0.5238 0.5375 0.5399 0.5528 0.5775 0.5805 0.5828 0.6220 0.6388 0.6467 0.6645 0.6974 0.7070 0.7101 0.7236 0.7381 0.8068 0.8206 0.8647 0.8756 0.8816 0.8935 0.9073 0.9117 0.9463 0.9856 0.9932 1.0006 1.0075 1.0499 1.0539 1.0860 1.1188 1.1297 1.1320 1.1404 1.1432 1.1498 1.2010 1.2049 1.2148 1.2215 1.2574 1.3188 1.3284 1.3292 1.3391 1.3444 1.3726 1.3762 1.4039 1.4313 1.4373 1.4407 1.4482 1.4511 1.4933 1.5078 1.5102 1.5242 1.5301 1.5363 1.5721 1.5872 1.6051 1.6182 1.6325 1.6356 1.6421 1.7659 1.7703 1.7756 1.8525 1.8578 1.8861 1.9290 1.9898 1.9991 2.0004 2.0318 2.0368 2.0404 2.0683 2.0698 2.0745 2.0794 2.1113 2.1130 2.1439 2.1574 2.1590 2.1679 2.1776 2.1817 2.1852 2.1995 2.2630 2.3086 2.3413 2.3549 2.3628 2.3685 2.3767 2.3800 2.3831 2.3914 2.4155 2.4224 2.4286 2.4344 2.4462 2.5031 2.5087 2.5157 2.5189 2.5199 2.5249 2.5304 2.5307 2.5379 2.5835 2.5892 2.5977 2.5984 2.6019 2.7222 2.7393 2.9756 3.4145 3.5743 3.6544 3.9408 4.0680 4.0911 4.0935 4.0971 4.3271 4.5171 4.6546 4.6564 4.7050 4.8307 5.2747 5.3446 5.4140 5.5187 5.5934 5.7541 5.8292 5.9708 5.9887 6.3048 7.4407 7.6360 7.6678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9997 0.9997 0.9997 0.9996 0.9996 0.9996 0.9996 0.9995 0.9994 0.9994 0.9993 0.9993 0.9992 0.9986 0.9985 0.9984 0.9984 0.9983 0.9983 0.9982 0.9981 0.9980 0.9969 0.9967 0.9964 0.9964 0.9962 0.9876 0.9853 0.8629 0.0725 0.0156 0.0071 0.0004 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1443 0.0000 ( 33553 PWs) bands (ev): -9.7477 -5.1517 -4.2425 -3.6137 -3.3651 -2.7545 -2.7449 -2.6163 -2.5355 -2.2506 -1.9664 -1.7481 -1.7084 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2.0841 2.0993 2.1013 2.1335 2.1353 2.1403 2.1460 2.1544 2.1690 2.1729 2.2228 2.2389 2.2598 2.2903 2.3280 2.3304 2.3355 2.3407 2.3495 2.3646 2.3714 2.3935 2.4117 2.4124 2.4151 2.4193 2.4259 2.4363 2.4426 2.4487 2.4629 2.4648 2.4794 2.5029 2.5126 2.5216 2.5221 2.5287 2.5343 2.5458 2.6135 2.6279 2.6452 2.7857 2.8909 2.9072 3.0040 3.1605 3.1933 3.2917 3.4322 3.4740 3.7507 4.1859 4.5053 4.5519 4.7240 5.1064 5.6475 5.6997 5.7826 5.8543 6.3688 6.5408 6.7135 6.8268 6.8418 7.0572 7.3962 7.5449 7.6904 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0000 ( 33457 PWs) bands (ev): -9.7471 -4.7250 -4.1902 -3.8098 -3.7227 -3.2909 -2.7857 -2.6800 -2.5330 -2.2232 -1.7787 -1.7755 -1.6165 -1.2876 -1.2820 -1.1730 -1.1673 -1.1616 -1.1546 -1.1338 -1.1329 -0.9927 -0.9641 -0.9288 -0.8927 -0.7647 -0.7491 -0.7436 -0.7009 -0.6914 -0.6812 -0.6637 -0.6378 -0.5991 -0.5780 -0.5516 -0.5351 -0.4982 -0.4199 -0.3473 -0.3400 -0.3170 -0.2262 -0.1982 -0.1804 -0.1688 -0.0871 -0.0440 -0.0298 0.0206 0.0414 0.0534 0.0633 0.1139 0.1934 0.2192 0.2261 0.2437 0.2491 0.2823 0.3547 0.3658 0.3782 0.4042 0.4485 0.4529 0.4650 0.4869 0.5011 0.5274 0.6016 0.6328 0.6954 0.6989 0.7032 0.7053 0.7136 0.7349 0.7576 0.7660 0.7683 0.7760 0.8134 0.8317 0.8576 0.8611 0.8707 0.8825 0.9019 0.9072 0.9278 0.9386 0.9501 0.9935 1.0077 1.0179 1.0401 1.0421 1.0436 1.0529 1.0749 1.1008 1.1146 1.1255 1.1288 1.1338 1.1663 1.1707 1.1823 1.2246 1.2406 1.2583 1.2679 1.3434 1.3634 1.3868 1.4022 1.4530 1.4802 1.5208 1.5342 1.5389 1.5538 1.5565 1.5672 1.5713 1.5767 1.5840 1.6070 1.6134 1.6482 1.6681 1.7066 1.7220 1.7324 1.7392 1.7649 1.8044 1.8540 1.8704 1.8909 1.9200 1.9472 1.9512 1.9764 1.9894 1.9969 2.0084 2.0178 2.0284 2.0360 2.0481 2.0787 2.0869 2.1056 2.1229 2.1263 2.1558 2.1625 2.1855 2.2274 2.2604 2.2892 2.2947 2.3183 2.3483 2.3614 2.3818 2.3881 2.3955 2.4244 2.4283 2.4403 2.4481 2.4493 2.4531 2.4548 2.4565 2.4587 2.4762 2.5001 2.5118 2.5167 2.5299 2.5463 2.5613 2.5636 2.5945 2.6151 2.6210 2.7077 2.8659 3.0361 3.0444 3.1314 3.2711 3.3512 3.8532 3.8891 3.9486 4.1310 4.3875 4.5175 4.5543 4.5929 4.6487 4.6823 4.8432 5.1876 5.3119 5.4967 5.6179 5.9110 6.0617 6.2364 6.3565 6.4811 6.5959 6.6272 6.7420 6.9318 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 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0.9985 0.9984 0.9982 0.9978 0.9975 0.9974 0.9965 0.9957 0.9954 0.9892 0.9496 0.7747 0.7599 0.5701 0.2471 0.1284 0.0010 0.0007 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4330 0.0000 ( 33457 PWs) bands (ev): -9.7472 -4.7219 -4.1891 -3.8114 -3.7122 -3.3194 -2.8005 -2.6239 -2.5602 -2.2252 -1.7799 -1.7767 -1.6087 -1.2849 -1.2807 -1.1786 -1.1672 -1.1600 -1.1561 -1.1337 -1.1323 -0.9857 -0.9600 -0.9545 -0.8930 -0.7531 -0.7448 -0.7409 -0.6968 -0.6875 -0.6802 -0.6603 -0.6439 -0.6131 -0.5733 -0.5468 -0.5355 -0.4677 -0.4286 -0.3578 -0.3400 -0.3310 -0.2234 -0.1975 -0.1848 -0.1800 -0.0699 -0.0522 -0.0367 0.0362 0.0395 0.0459 0.0634 0.1219 0.1934 0.2120 0.2319 0.2344 0.2519 0.2831 0.3551 0.3686 0.3803 0.3994 0.4482 0.4544 0.4583 0.4847 0.5002 0.5248 0.6016 0.6254 0.6922 0.6994 0.7020 0.7080 0.7140 0.7424 0.7622 0.7640 0.7695 0.7881 0.8034 0.8325 0.8533 0.8624 0.8706 0.8783 0.8970 0.9053 0.9337 0.9435 0.9523 0.9888 1.0060 1.0191 1.0413 1.0420 1.0431 1.0569 1.0648 1.1006 1.1182 1.1247 1.1296 1.1333 1.1658 1.1715 1.1778 1.2336 1.2462 1.2635 1.2732 1.3448 1.3653 1.3884 1.3999 1.4595 1.4861 1.5143 1.5338 1.5437 1.5514 1.5587 1.5615 1.5716 1.5767 1.5900 1.6033 1.6144 1.6483 1.6757 1.7028 1.7237 1.7291 1.7339 1.7688 1.8088 1.8488 1.8711 1.8874 1.9159 1.9444 1.9510 1.9781 1.9884 1.9940 2.0078 2.0176 2.0254 2.0369 2.0484 2.0736 2.0941 2.1051 2.1218 2.1248 2.1563 2.1626 2.1749 2.2286 2.2608 2.2876 2.2989 2.3164 2.3478 2.3608 2.3840 2.3871 2.3930 2.4212 2.4317 2.4404 2.4464 2.4497 2.4512 2.4564 2.4569 2.4604 2.4738 2.4996 2.5129 2.5160 2.5292 2.5473 2.5613 2.5627 2.5888 2.6101 2.6234 2.7153 2.8617 3.0345 3.0420 3.1429 3.2597 3.3560 3.8572 3.8885 3.9342 4.1317 4.3662 4.5106 4.5497 4.6187 4.6436 4.6975 4.8544 5.2436 5.3050 5.4968 5.6389 5.9002 6.0764 6.2225 6.3258 6.4742 6.5814 6.6260 6.7237 6.9347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9998 0.9998 0.9998 0.9997 0.9997 0.9996 0.9996 0.9995 0.9994 0.9993 0.9992 0.9992 0.9992 0.9992 0.9991 0.9991 0.9991 0.9990 0.9986 0.9984 0.9984 0.9982 0.9978 0.9975 0.9974 0.9967 0.9959 0.9953 0.9884 0.9516 0.7776 0.7643 0.5418 0.2689 0.1231 0.0009 0.0007 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1443 0.0000 ( 33553 PWs) bands (ev): -9.7478 -5.1510 -4.2355 -3.6127 -3.3845 -2.7490 -2.6989 -2.6505 -2.5717 -2.2315 -1.9245 -1.7499 -1.7093 -1.7009 -1.6441 -1.5290 -1.3930 -1.2617 -1.2581 -1.2293 -0.9749 -0.8591 -0.8214 -0.8006 -0.7962 -0.7458 -0.7132 -0.6259 -0.6232 -0.6125 -0.6051 -0.5988 -0.5948 -0.5725 -0.5115 -0.4458 -0.4398 -0.3754 -0.3696 -0.3445 -0.3351 -0.2780 -0.2728 -0.1877 -0.1651 -0.1517 -0.1194 -0.1079 -0.0996 -0.0732 -0.0494 0.0554 0.0580 0.0930 0.1030 0.1281 0.1512 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1.8044 1.8540 1.8704 1.8909 1.9199 1.9472 1.9512 1.9764 1.9894 1.9969 2.0084 2.0178 2.0284 2.0359 2.0481 2.0787 2.0869 2.1056 2.1229 2.1263 2.1558 2.1625 2.1855 2.2274 2.2604 2.2892 2.2947 2.3183 2.3483 2.3614 2.3818 2.3881 2.3955 2.4244 2.4283 2.4403 2.4481 2.4493 2.4531 2.4548 2.4565 2.4587 2.4762 2.5001 2.5118 2.5167 2.5299 2.5463 2.5613 2.5636 2.5945 2.6151 2.6210 2.7077 2.8659 3.0361 3.0444 3.1314 3.2711 3.3512 3.8532 3.8890 3.9486 4.1310 4.3875 4.5175 4.5543 4.5929 4.6487 4.6823 4.8432 5.1876 5.3119 5.4967 5.6179 5.9110 6.0618 6.2364 6.3565 6.4811 6.5960 6.6272 6.7420 6.9324 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 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8.2319 8.2799 8.2813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9997 0.9997 0.9984 0.9983 0.9977 0.9976 0.9976 0.9976 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0.4422 0.4953 0.5149 0.5235 0.5774 0.5865 0.6853 0.7102 0.7226 0.7420 0.8424 0.8706 0.8869 0.9034 0.9312 0.9499 0.9796 1.0496 1.1134 1.1391 1.1650 1.1818 1.1846 1.2130 1.2553 1.3004 1.3188 1.3323 1.3857 1.4078 1.4197 1.4503 1.4688 1.5069 1.5189 1.5257 1.5402 1.5451 1.5540 1.5748 1.5877 1.6037 1.6178 1.6248 1.6283 1.6389 1.6459 1.6527 1.6673 1.6832 1.6899 1.7002 1.7130 1.7228 1.7341 1.7493 1.7598 1.7927 1.8030 1.8132 1.8216 1.8285 1.8583 1.8614 1.8824 1.8844 1.9290 1.9410 1.9651 1.9728 2.0376 2.0590 2.1428 2.1629 2.1764 2.2074 2.2321 2.2470 2.2673 2.2792 2.3268 2.3462 2.3639 2.3876 2.4260 2.4532 2.4574 2.4966 2.5070 2.5510 2.5564 2.5651 2.5853 2.5959 2.6119 2.6488 2.6583 2.6624 2.6940 2.7120 2.7285 2.7462 2.7522 2.7901 2.8101 2.8199 2.8352 2.8600 2.8790 2.8932 2.9024 2.9097 2.9343 2.9682 2.9983 3.0109 3.0259 3.0418 3.0561 3.0679 3.0722 3.0908 3.1060 3.1378 3.1408 3.1456 3.1547 3.1847 3.2094 3.2405 3.2415 3.2440 3.2659 3.2738 3.2864 3.2922 3.3043 3.3126 3.3331 3.3482 3.3574 3.3869 3.3953 3.4106 3.4232 3.4301 3.4913 3.5721 3.5920 3.5937 3.7509 3.7821 3.8116 3.9005 3.9827 4.1601 4.4644 4.7409 4.8970 5.0244 5.3841 5.8425 6.1433 6.1614 6.1943 6.6182 6.8400 6.9108 7.0013 7.0270 7.2510 7.4750 7.7392 7.8943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9997 0.9997 0.9996 0.9993 0.9991 0.9991 0.9987 0.9985 0.9977 0.9976 0.9974 0.9968 0.9965 0.9958 0.9940 0.9934 0.9931 0.9906 0.9888 0.9868 0.9842 0.9833 0.9758 0.9706 0.9676 0.9625 0.9524 0.9430 0.9349 0.9290 0.9241 0.9049 0.8715 0.8339 0.8156 0.7921 0.7646 0.7380 0.7145 0.7057 0.6655 0.6311 0.5544 0.5469 0.5350 0.5125 0.4376 0.3780 0.3082 0.3060 0.3008 0.2568 0.2421 0.2197 0.2098 0.1905 0.1780 0.1500 0.1317 0.1216 0.0934 0.0865 0.0752 0.0669 0.0627 0.0350 0.0159 0.0131 0.0129 0.0027 0.0020 0.0015 0.0006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 33478 PWs) bands (ev): -9.7547 -4.6110 -4.4811 -4.0243 -3.2508 -3.1245 -2.8613 -2.8182 -2.6372 -2.3477 -1.7540 -1.7249 -1.4978 -1.2004 -0.8961 -0.8415 -0.7831 -0.7782 -0.7765 -0.7732 -0.6191 -0.5992 -0.5553 -0.5443 -0.5417 -0.5347 -0.4967 -0.4243 -0.2982 -0.2499 -0.2129 -0.1669 -0.1608 -0.1473 -0.1063 0.1149 0.1337 0.1365 0.1379 0.2317 0.2531 0.2633 0.2967 0.3084 0.3132 0.3275 0.5172 0.5585 0.5852 0.5926 0.6040 0.6088 0.7406 0.7582 0.7649 0.7702 0.7810 0.7848 0.7907 0.8154 0.8509 0.8795 0.9703 1.0233 1.1230 1.1261 1.1303 1.1453 1.1486 1.1729 1.1851 1.2275 1.2317 1.2357 1.2440 1.2604 1.2749 1.3075 1.3242 1.3365 1.3545 1.3611 1.4530 1.4745 1.4869 1.5060 1.5226 1.5442 1.5619 1.5751 1.5887 1.5957 1.6145 1.6157 1.6410 1.6828 1.7247 1.7348 1.7481 1.7609 1.8123 1.8470 1.8553 1.8621 1.8749 1.8794 1.8817 1.8929 1.9055 1.9140 1.9230 1.9281 1.9459 1.9543 1.9982 2.0206 2.0329 2.0384 2.0711 2.0766 2.0938 2.0954 2.1353 2.1668 2.2020 2.2111 2.2349 2.2391 2.2469 2.2596 2.2660 2.2732 2.2776 2.2987 2.3351 2.4238 2.4611 2.4722 2.5134 2.5290 2.5635 2.6128 2.6299 2.6450 2.6687 2.7070 2.7116 2.7281 2.7391 2.7529 2.8085 2.8203 2.8344 2.8363 2.8571 2.8851 2.9090 2.9253 2.9294 2.9380 2.9560 2.9704 2.9789 3.0408 3.0470 3.0798 3.0914 3.0978 3.1261 3.1523 3.1616 3.1645 3.1757 3.1875 3.1900 3.2024 3.2053 3.2592 3.2696 3.3058 3.3200 3.3388 3.3416 3.3478 3.3509 3.3562 3.4413 3.4588 3.4744 3.4841 3.4889 3.5422 3.5891 3.6105 3.8635 3.9866 4.0926 4.3369 4.6074 4.6275 4.6398 4.6451 4.7099 4.9223 5.0712 5.0827 5.1063 5.1211 5.5345 5.5686 5.6652 5.7494 5.8049 6.0176 6.0840 6.2135 6.2390 6.5223 7.6264 7.8009 7.8336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9997 0.9994 0.9991 0.9990 0.9984 0.9982 0.9974 0.9958 0.9950 0.9942 0.9927 0.9893 0.9888 0.9868 0.9853 0.9832 0.9710 0.9675 0.9628 0.9621 0.9537 0.9397 0.9246 0.9124 0.9091 0.9017 0.8845 0.8690 0.8591 0.7664 0.7552 0.6897 0.6642 0.6498 0.5832 0.5184 0.4951 0.4878 0.4600 0.4309 0.4247 0.3946 0.3878 0.2697 0.2498 0.1882 0.1675 0.1429 0.1395 0.1323 0.1287 0.1229 0.0565 0.0478 0.0412 0.0375 0.0358 0.0213 0.0135 0.0109 0.0009 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1443 0.0000 ( 33553 PWs) bands (ev): -9.7552 -5.1909 -4.2548 -3.6298 -3.3767 -2.7473 -2.7411 -2.6075 -2.5164 -2.2170 -1.8836 -1.6552 -1.5550 -1.5300 -1.4401 -1.2389 -1.0621 -0.9780 -0.9428 -0.9300 -0.7881 -0.5261 -0.4841 -0.4597 -0.4111 -0.3377 -0.1815 -0.1786 -0.1349 -0.1264 -0.1162 -0.0887 -0.0079 0.0357 0.0406 0.0876 0.0882 0.1333 0.1405 0.1994 0.2152 0.2655 0.2667 0.3681 0.3778 0.3973 0.4213 0.4389 0.4983 0.5051 0.5232 0.5819 0.5965 0.6799 0.6947 0.7273 0.7282 0.8488 0.8638 0.8848 0.9037 0.9267 0.9662 0.9839 1.0591 1.1106 1.1478 1.1632 1.1776 1.1779 1.2103 1.2610 1.2991 1.3188 1.3323 1.3897 1.4098 1.4203 1.4474 1.4592 1.4947 1.5169 1.5277 1.5357 1.5547 1.5713 1.5799 1.5816 1.6133 1.6149 1.6206 1.6406 1.6406 1.6483 1.6571 1.6655 1.6836 1.6851 1.6894 1.7090 1.7192 1.7333 1.7514 1.7592 1.7925 1.8031 1.8070 1.8229 1.8398 1.8573 1.8653 1.8785 1.8815 1.9230 1.9411 1.9574 1.9676 2.0234 2.0664 2.1448 2.1552 2.1769 2.2107 2.2258 2.2468 2.2630 2.2824 2.3130 2.3505 2.3689 2.3848 2.4344 2.4551 2.4567 2.4897 2.4963 2.5549 2.5616 2.5628 2.5928 2.5985 2.6213 2.6488 2.6594 2.6618 2.6995 2.7161 2.7355 2.7471 2.7560 2.7953 2.8109 2.8141 2.8377 2.8712 2.8884 2.8915 2.8943 2.9144 2.9396 2.9668 2.9813 3.0161 3.0241 3.0513 3.0545 3.0673 3.0796 3.0872 3.0984 3.1384 3.1424 3.1468 3.1597 3.1797 3.2117 3.2404 3.2419 3.2446 3.2629 3.2777 3.2784 3.2987 3.3065 3.3175 3.3444 3.3481 3.3562 3.3878 3.3903 3.4085 3.4220 3.4296 3.4909 3.5590 3.5843 3.5941 3.7390 3.7906 3.8182 3.8997 3.9996 4.1540 4.4362 4.8226 4.8523 4.9501 5.4115 5.9311 6.0109 6.1778 6.1836 6.6445 6.8342 6.9253 7.0135 7.0184 7.2329 7.4517 7.7117 7.9039 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 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0.0351 0.0181 0.0141 0.0128 0.0030 0.0018 0.0014 0.0006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0000 ( 33457 PWs) bands (ev): -9.7546 -4.7607 -4.2025 -3.8394 -3.7457 -3.3071 -2.7914 -2.6819 -2.5323 -2.1945 -1.6929 -1.6894 -1.5125 -1.0380 -0.9746 -0.9489 -0.8809 -0.8693 -0.8383 -0.7658 -0.7594 -0.7287 -0.6718 -0.4986 -0.4683 -0.3732 -0.3248 -0.2966 -0.2637 -0.2556 -0.2238 -0.1865 -0.1318 -0.1080 -0.0933 -0.0305 -0.0194 0.0026 0.0675 0.1525 0.2854 0.3050 0.3437 0.3674 0.3849 0.3977 0.4906 0.5218 0.5367 0.6104 0.6565 0.6782 0.7015 0.7351 0.7566 0.7684 0.7993 0.8155 0.8981 0.9246 0.9345 0.9497 0.9604 0.9767 0.9951 1.0587 1.1031 1.1175 1.1448 1.1520 1.2133 1.2320 1.2992 1.3056 1.3220 1.3240 1.3435 1.3560 1.3656 1.3797 1.3907 1.4067 1.4152 1.4349 1.4527 1.4676 1.4839 1.4972 1.5116 1.5210 1.5417 1.5551 1.5669 1.6111 1.6227 1.6568 1.6711 1.6769 1.6937 1.7285 1.7383 1.7564 1.7720 1.7885 1.7978 1.8100 1.8292 1.8635 1.8722 1.8775 1.8935 1.9064 1.9131 2.0225 2.0443 2.0595 2.0968 2.1307 2.1380 2.1471 2.1593 2.1898 2.2001 2.2164 2.2342 2.2424 2.2452 2.2513 2.2633 2.2917 2.3095 2.3267 2.3667 2.4014 2.4435 2.4633 2.5168 2.5340 2.5510 2.5634 2.5688 2.5849 2.5935 2.6098 2.6177 2.6375 2.6641 2.6852 2.7042 2.7226 2.7409 2.7607 2.7673 2.7891 2.7992 2.8104 2.8229 2.8311 2.8380 2.8718 2.9163 2.9328 2.9914 3.0072 3.1022 3.1091 3.1195 3.1336 3.1539 3.1928 3.2119 3.2234 3.2399 3.2500 3.2554 3.2599 3.2656 3.2708 3.2836 3.2951 3.3025 3.3425 3.3690 3.3784 3.3840 3.3912 3.4124 3.4307 3.4766 3.4833 3.4980 3.5230 3.7278 3.7411 3.7566 3.8781 3.9244 4.2594 4.2993 4.3616 4.7039 4.7908 4.9067 4.9271 4.9616 5.0138 5.0916 5.1471 5.4350 5.6106 5.7168 5.7867 6.2059 6.3387 6.4443 6.5696 6.7404 6.8195 6.8415 6.9734 7.1545 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 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0.6397 0.6237 0.5991 0.5648 0.5144 0.4179 0.3721 0.3458 0.3094 0.2884 0.2774 0.2684 0.2573 0.2476 0.2245 0.2051 0.1933 0.1385 0.1098 0.1009 0.0959 0.0899 0.0739 0.0624 0.0403 0.0378 0.0328 0.0257 0.0034 0.0030 0.0025 0.0008 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4330 0.0000 ( 33457 PWs) bands (ev): -9.7547 -4.7578 -4.2013 -3.8407 -3.7349 -3.3364 -2.8069 -2.6228 -2.5602 -2.1965 -1.6940 -1.6905 -1.5033 -1.0339 -0.9682 -0.9561 -0.9015 -0.8673 -0.8421 -0.7631 -0.7593 -0.7293 -0.6626 -0.4991 -0.4789 -0.3568 -0.3089 -0.2894 -0.2761 -0.2580 -0.2247 -0.1859 -0.1277 -0.1072 -0.0853 -0.0434 -0.0278 0.0176 0.0773 0.1163 0.3017 0.3049 0.3418 0.3610 0.3810 0.3899 0.4924 0.5233 0.5461 0.6351 0.6547 0.6618 0.7021 0.7395 0.7548 0.7698 0.7908 0.8190 0.8965 0.9168 0.9352 0.9488 0.9661 0.9719 0.9926 1.0472 1.0990 1.1255 1.1400 1.1520 1.2228 1.2277 1.2999 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6.7282 6.8065 6.8410 6.9539 7.1559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9998 0.9996 0.9995 0.9993 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9997 0.9997 0.9996 0.9993 0.9991 0.9991 0.9987 0.9985 0.9977 0.9976 0.9974 0.9968 0.9965 0.9958 0.9940 0.9934 0.9931 0.9906 0.9888 0.9868 0.9842 0.9833 0.9758 0.9706 0.9676 0.9625 0.9524 0.9430 0.9349 0.9291 0.9241 0.9049 0.8715 0.8339 0.8156 0.7921 0.7647 0.7380 0.7145 0.7057 0.6655 0.6311 0.5544 0.5469 0.5350 0.5125 0.4376 0.3780 0.3082 0.3060 0.3008 0.2568 0.2421 0.2197 0.2098 0.1905 0.1780 0.1500 0.1317 0.1216 0.0934 0.0865 0.0752 0.0669 0.0627 0.0350 0.0159 0.0131 0.0129 0.0027 0.0020 0.0015 0.0006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2887 0.0000 ( 33478 PWs) bands (ev): -9.7545 -4.6190 -4.4812 -4.0300 -3.2583 -3.0239 -2.8712 -2.8635 -2.6451 -2.3806 -1.7505 -1.6953 -1.4930 -1.2204 -0.9092 -0.8422 -0.7819 -0.7798 -0.7759 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2.9349 2.9518 2.9769 2.9869 3.0528 3.0562 3.0748 3.0828 3.1003 3.1046 3.1579 3.1645 3.1661 3.1749 3.1850 3.1996 3.2010 3.2041 3.2546 3.2761 3.3171 3.3210 3.3300 3.3380 3.3506 3.3517 3.3558 3.4413 3.4593 3.4782 3.4833 3.4844 3.5428 3.5842 3.5896 3.9117 4.0041 4.1018 4.3094 4.5800 4.6197 4.6381 4.6477 4.6971 4.8998 5.0669 5.0902 5.1091 5.1224 5.5076 5.6049 5.6176 5.7564 5.8260 5.9368 6.1249 6.2071 6.2462 6.5488 7.4900 7.7893 7.8921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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k =-0.5000 0.0000 0.0000 ( 33457 PWs) bands (ev): -9.7546 -4.7607 -4.2025 -3.8394 -3.7457 -3.3071 -2.7914 -2.6818 -2.5323 -2.1945 -1.6929 -1.6894 -1.5125 -1.0380 -0.9746 -0.9489 -0.8809 -0.8693 -0.8383 -0.7658 -0.7594 -0.7287 -0.6718 -0.4986 -0.4683 -0.3732 -0.3248 -0.2966 -0.2637 -0.2556 -0.2238 -0.1865 -0.1318 -0.1080 -0.0932 -0.0306 -0.0194 0.0026 0.0675 0.1524 0.2854 0.3050 0.3437 0.3674 0.3849 0.3977 0.4906 0.5218 0.5367 0.6104 0.6565 0.6782 0.7015 0.7351 0.7566 0.7684 0.7993 0.8155 0.8981 0.9246 0.9345 0.9497 0.9604 0.9767 0.9951 1.0587 1.1031 1.1175 1.1448 1.1520 1.2133 1.2320 1.2992 1.3056 1.3220 1.3241 1.3435 1.3560 1.3656 1.3797 1.3907 1.4067 1.4152 1.4349 1.4527 1.4676 1.4839 1.4972 1.5116 1.5210 1.5417 1.5551 1.5669 1.6111 1.6227 1.6568 1.6711 1.6769 1.6937 1.7285 1.7383 1.7564 1.7720 1.7885 1.7978 1.8100 1.8292 1.8635 1.8722 1.8775 1.8935 1.9064 1.9131 2.0225 2.0443 2.0595 2.0968 2.1307 2.1380 2.1471 2.1593 2.1898 2.2001 2.2164 2.2342 2.2424 2.2452 2.2513 2.2633 2.2917 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9998 0.9996 0.9995 0.9992 0.9991 0.9984 0.9981 0.9977 0.9974 0.9973 0.9968 0.9965 0.9959 0.9956 0.9946 0.9930 0.9914 0.9896 0.9875 0.9850 0.9818 0.9806 0.9760 0.9735 0.9705 0.9667 0.9639 0.9614 0.9468 0.9194 0.9062 0.8433 0.8213 0.6397 0.6237 0.5991 0.5648 0.5144 0.4179 0.3722 0.3458 0.3094 0.2884 0.2774 0.2684 0.2573 0.2476 0.2245 0.2051 0.1933 0.1385 0.1098 0.1009 0.0959 0.0899 0.0739 0.0624 0.0403 0.0378 0.0328 0.0257 0.0034 0.0030 0.0025 0.0008 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.8660 0.0000 ( 33478 PWs) bands (ev): -9.7547 -4.6110 -4.4811 -4.0243 -3.2507 -3.1247 -2.8613 -2.8181 -2.6372 -2.3476 -1.7540 -1.7249 -1.4978 -1.2004 -0.8961 -0.8415 -0.7831 -0.7782 -0.7765 -0.7732 -0.6191 -0.5992 -0.5553 -0.5443 -0.5417 -0.5347 -0.4967 -0.4243 -0.2982 -0.2499 -0.2129 -0.1670 -0.1608 -0.1473 -0.1063 0.1149 0.1337 0.1365 0.1379 0.2317 0.2531 0.2633 0.2967 0.3084 0.3132 0.3275 0.5172 0.5585 0.5852 0.5926 0.6040 0.6088 0.7406 0.7582 0.7649 0.7702 0.7810 0.7848 0.7907 0.8154 0.8509 0.8795 0.9703 1.0233 1.1230 1.1261 1.1303 1.1453 1.1486 1.1729 1.1851 1.2275 1.2317 1.2357 1.2440 1.2604 1.2749 1.3075 1.3242 1.3365 1.3545 1.3611 1.4529 1.4745 1.4869 1.5060 1.5226 1.5442 1.5619 1.5751 1.5887 1.5957 1.6145 1.6157 1.6410 1.6827 1.7247 1.7348 1.7481 1.7609 1.8123 1.8470 1.8553 1.8621 1.8749 1.8794 1.8817 1.8929 1.9055 1.9140 1.9230 1.9281 1.9459 1.9543 1.9982 2.0206 2.0329 2.0384 2.0710 2.0766 2.0938 2.0954 2.1353 2.1668 2.2020 2.2111 2.2349 2.2390 2.2469 2.2596 2.2660 2.2732 2.2776 2.2987 2.3351 2.4238 2.4611 2.4722 2.5134 2.5290 2.5635 2.6128 2.6299 2.6450 2.6687 2.7070 2.7116 2.7281 2.7391 2.7529 2.8085 2.8203 2.8344 2.8363 2.8571 2.8851 2.9090 2.9253 2.9294 2.9380 2.9560 2.9704 2.9789 3.0408 3.0470 3.0798 3.0914 3.0978 3.1261 3.1523 3.1616 3.1645 3.1757 3.1875 3.1900 3.2024 3.2053 3.2592 3.2696 3.3058 3.3200 3.3388 3.3416 3.3478 3.3509 3.3562 3.4413 3.4588 3.4744 3.4841 3.4889 3.5422 3.5891 3.6105 3.8635 3.9866 4.0925 4.3369 4.6074 4.6276 4.6398 4.6451 4.7099 4.9223 5.0712 5.0827 5.1063 5.1211 5.5344 5.5686 5.6652 5.7494 5.8049 6.0177 6.0839 6.2136 6.2390 6.5223 7.6265 7.8009 7.8336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9997 0.9994 0.9991 0.9990 0.9984 0.9982 0.9974 0.9958 0.9950 0.9942 0.9927 0.9893 0.9888 0.9868 0.9853 0.9832 0.9710 0.9675 0.9628 0.9621 0.9537 0.9397 0.9246 0.9124 0.9091 0.9017 0.8845 0.8690 0.8591 0.7664 0.7552 0.6897 0.6642 0.6498 0.5832 0.5184 0.4951 0.4878 0.4600 0.4309 0.4247 0.3946 0.3878 0.2697 0.2498 0.1882 0.1675 0.1429 0.1395 0.1323 0.1287 0.1229 0.0565 0.0478 0.0412 0.0375 0.0358 0.0213 0.0135 0.0109 0.0009 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.1596 ev ! total energy = -6707.63362159 Ry Harris-Foulkes estimate = -6707.63362164 Ry estimated scf accuracy < 5.7E-09 Ry total all-electron energy = -109577.499099 Ry The total energy is the sum of the following terms: one-electron contribution = -19088.76273293 Ry hartree contribution = 9956.08963590 Ry xc contribution = -1508.61327876 Ry ewald contribution = 7002.15689894 Ry one-center paw contrib. = -3068.34432015 Ry -> PAW hartree energy AE = 239.51166062 Ry -> PAW hartree energy PS = -238.48906818 Ry -> PAW xc energy AE = -381.50659458 Ry -> PAW xc energy PS = 125.31565748 Ry -> total E_H with PAW = 9957.11222833 Ry -> total E_XC with PAW = -1764.80421585 Ry smearing contrib. (-TS) = -0.15982459 Ry total magnetization = 23.89 Bohr mag/cell absolute magnetization = 27.56 Bohr mag/cell convergence has been achieved in 39 iterations negative rho (up, down): 9.066E-04 6.760E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00541039 -0.00677160 -0.00850240 atom 2 type 1 force = -0.00856872 -0.00129582 -0.00850464 atom 3 type 1 force = -0.00059035 -0.00034525 -0.00871647 atom 4 type 1 force = 0.00718166 -0.00807243 -0.01423914 atom 5 type 1 force = 0.00242066 0.00139895 0.03909214 atom 6 type 1 force = -0.00340258 0.01025198 -0.01423821 atom 7 type 1 force = -0.00224659 -0.00129612 -0.00808306 atom 8 type 1 force = 0.00769931 0.00037003 -0.01439479 atom 9 type 1 force = 0.00416703 0.00648018 -0.01439599 atom 10 type 1 force = 0.00105488 -0.00046090 -0.00614770 atom 11 type 1 force = 0.00012506 0.00114563 -0.00614582 atom 12 type 1 force = 0.00000019 -0.00000307 0.00183575 atom 13 type 1 force = -0.00080594 0.00057788 0.00069497 atom 14 type 1 force = -0.00243987 -0.00140933 0.00110007 atom 15 type 1 force = 0.00009406 -0.00098849 0.00069455 atom 16 type 1 force = 0.00034465 0.00020298 -0.00201894 atom 17 type 1 force = 0.00043731 -0.00029314 0.00155033 atom 18 type 1 force = -0.00003470 0.00052111 0.00154906 atom 19 type 1 force = -0.00007095 0.00019109 -0.00006452 atom 20 type 1 force = 0.00012751 -0.00015802 -0.00006303 atom 21 type 1 force = 0.00030934 0.00017807 -0.00091062 atom 22 type 1 force = -0.00026461 -0.00022315 -0.00090396 atom 23 type 1 force = 0.00112264 0.00064482 -0.00182170 atom 24 type 1 force = -0.00032903 -0.00011674 -0.00090367 atom 25 type 1 force = 0.00033242 0.00019542 0.00035237 atom 26 type 1 force = -0.00126579 0.00068330 -0.00123800 atom 27 type 1 force = -0.00003808 -0.00143944 -0.00123812 atom 28 type 1 force = 0.00005742 0.00020276 0.00841993 atom 29 type 1 force = 0.00020268 -0.00004925 0.00842108 atom 30 type 1 force = 0.00010019 0.00005466 0.00810418 atom 31 type 1 force = -0.00006614 0.00002069 0.00840990 atom 32 type 1 force = -0.00009045 -0.00005123 0.00865627 atom 33 type 1 force = -0.00001691 -0.00006965 0.00841033 atom 34 type 1 force = 0.00003459 0.00002165 0.00857953 atom 35 type 1 force = -0.00005287 0.00004267 0.00864574 atom 36 type 1 force = 0.00000954 -0.00006996 0.00864393 atom 37 type 2 force = -0.00142172 -0.00082173 -0.00985566 atom 38 type 3 force = -0.00058854 -0.00034132 -0.00046881 atom 39 type 3 force = 0.00082985 -0.00074762 -0.00097264 atom 40 type 3 force = -0.00023515 0.00109435 -0.00096876 atom 41 type 3 force = 0.00128839 0.00074600 0.00163655 The non-local contrib. to forces atom 1 type 1 force = 0.02244601 0.04866723 0.13590496 atom 2 type 1 force = 0.05336376 -0.00490032 0.13591592 atom 3 type 1 force = 0.00157464 0.00090321 0.09904280 atom 4 type 1 force = -0.01591644 0.01773988 0.13379335 atom 5 type 1 force = -0.06607434 -0.03814769 0.10889653 atom 6 type 1 force = 0.00740142 -0.02263560 0.13376600 atom 7 type 1 force = -0.00206611 -0.00119052 0.10086865 atom 8 type 1 force = -0.01968841 -0.00074221 0.13157816 atom 9 type 1 force = -0.01050244 -0.01670110 0.13159697 atom 10 type 1 force = 0.00220641 -0.01267123 -0.01231640 atom 11 type 1 force = -0.00987450 0.00824791 -0.01231422 atom 12 type 1 force = 0.00108963 0.00062500 0.00235197 atom 13 type 1 force = -0.00096387 0.00015293 0.00095041 atom 14 type 1 force = 0.00956698 0.00552123 -0.01207741 atom 15 type 1 force = -0.00035417 -0.00091216 0.00095086 atom 16 type 1 force = -0.00124864 -0.00071657 -0.00398652 atom 17 type 1 force = 0.00029001 -0.00110331 0.00011514 atom 18 type 1 force = -0.00080935 0.00079994 0.00011425 atom 19 type 1 force = -0.00131518 -0.00036019 0.00138803 atom 20 type 1 force = -0.00097158 -0.00095986 0.00138955 atom 21 type 1 force = 0.00011824 0.00006807 -0.00042781 atom 22 type 1 force = -0.00011039 -0.00015674 -0.00041191 atom 23 type 1 force = 0.00042566 0.00024240 -0.00192416 atom 24 type 1 force = -0.00019461 -0.00001614 -0.00041184 atom 25 type 1 force = 0.00138560 0.00080336 0.00262446 atom 26 type 1 force = 0.00009835 0.00004644 -0.00056688 atom 27 type 1 force = 0.00009275 0.00006070 -0.00056718 atom 28 type 1 force = 0.00000657 -0.00014375 -0.10812710 atom 29 type 1 force = -0.00012251 0.00007988 -0.10812579 atom 30 type 1 force = 0.00084225 0.00048330 -0.10887478 atom 31 type 1 force = -0.00051326 -0.00021781 -0.10805827 atom 32 type 1 force = 0.00130020 0.00075146 -0.10397894 atom 33 type 1 force = -0.00044753 -0.00033763 -0.10805828 atom 34 type 1 force = 0.00045205 0.00026258 -0.10618350 atom 35 type 1 force = -0.00107963 0.00025990 -0.10810147 atom 36 type 1 force = -0.00031509 -0.00106692 -0.10810206 atom 37 type 2 force = -0.05147902 -0.02962948 -0.24304235 atom 38 type 3 force = -0.06475768 -0.03748145 -0.00449991 atom 39 type 3 force = 0.05598418 -0.04013776 -0.03213120 atom 40 type 3 force = -0.00692298 0.06856162 -0.03208240 atom 41 type 3 force = 0.01067389 0.00616155 -0.01336786 The ionic contribution to forces atom 1 type 1 force = -0.85626071 -2.39053856 105.47517047 atom 2 type 1 force = -2.49813403 0.45394715 105.47542378 atom 3 type 1 force = -0.05511312 -0.03196029 107.09102488 atom 4 type 1 force = 1.04611854 -1.36326048 106.14397980 atom 5 type 1 force = 1.44258273 0.83337226 100.67317493 atom 6 type 1 force = -0.65748596 1.58720173 106.14453847 atom 7 type 1 force = -0.25035410 -0.14457952 107.10318891 atom 8 type 1 force = 1.41114575 0.00664261 106.22071425 atom 9 type 1 force = 0.71119597 1.21877944 106.22055504 atom 10 type 1 force = 0.11313068 -0.32765105 33.09003895 atom 11 type 1 force = -0.22720252 0.26182855 33.09012666 atom 12 type 1 force = -0.01723913 -0.00999035 33.70308506 atom 13 type 1 force = 0.17159636 -0.10820501 33.64435232 atom 14 type 1 force = 0.29753204 0.17179812 33.26442422 atom 15 type 1 force = -0.00792869 0.20267965 33.64438629 atom 16 type 1 force = -0.28297569 -0.16335630 33.46754616 atom 17 type 1 force = -0.07146982 0.07027159 33.68168537 atom 18 type 1 force = 0.02510891 -0.09705851 33.68165957 atom 19 type 1 force = 0.04554866 -0.01712976 -38.70230245 atom 20 type 1 force = 0.00793004 0.04801030 -38.70229555 atom 21 type 1 force = 0.00660175 0.00380690 -38.62917303 atom 22 type 1 force = -0.01435936 -0.00695131 -38.64132422 atom 23 type 1 force = 0.02341416 0.01351192 -38.64028118 atom 24 type 1 force = -0.01320900 -0.00896008 -38.64132874 atom 25 type 1 force = -0.03119949 -0.01800156 -38.73294131 atom 26 type 1 force = -0.03134046 0.02572086 -38.65494644 atom 27 type 1 force = 0.00660987 -0.04000977 -38.65495630 atom 28 type 1 force = -0.00269310 -0.00658559 -110.75731955 atom 29 type 1 force = -0.00704482 0.00095964 -110.75731528 atom 30 type 1 force = -0.00048810 -0.00027689 -110.74972955 atom 31 type 1 force = 0.00421159 -0.00510244 -110.75436420 atom 32 type 1 force = 0.00205016 0.00118550 -110.76555333 atom 33 type 1 force = -0.00230783 0.00620023 -110.75436249 atom 34 type 1 force = -0.00151884 -0.00088329 -110.75002365 atom 35 type 1 force = 0.00499438 0.00034602 -110.75350911 atom 36 type 1 force = 0.00279559 0.00415728 -110.75351163 atom 37 type 2 force = 0.08301628 0.04789039 45.75071953 atom 38 type 3 force = 1.88453742 1.09073254 11.52187058 atom 39 type 3 force = -1.58819502 1.18187205 11.35195877 atom 40 type 3 force = 0.23386294 -1.96654108 11.35221416 atom 41 type 3 force = -0.90746400 -0.52387287 13.00339985 The local contribution to forces atom 1 type 1 force = 0.82753670 2.33019354 -105.60814893 atom 2 type 1 force = 2.43152106 -0.44864707 -105.60841293 atom 3 type 1 force = 0.05335990 0.03095838 -107.18726879 atom 4 type 1 force = -1.02195200 1.33587580 -106.28145653 atom 5 type 1 force = -1.36601090 -0.78916580 -100.73738046 atom 6 type 1 force = 0.64585750 -1.55259613 -106.28198491 atom 7 type 1 force = 0.24966643 0.14417822 -107.20169437 atom 8 type 1 force = -1.38327385 -0.00546191 -106.35516435 atom 9 type 1 force = -0.69622021 -1.19520826 -106.35502459 atom 10 type 1 force = -0.11458239 0.34078135 -33.08525433 atom 11 type 1 force = 0.23785678 -0.26965423 -33.08534388 atom 12 type 1 force = 0.01581098 0.00917455 -33.70852823 atom 13 type 1 force = -0.17144750 0.10852407 -33.64843314 atom 14 type 1 force = -0.31110453 -0.17963148 -33.25220008 atom 15 type 1 force = 0.00828808 -0.20270746 -33.64846816 atom 16 type 1 force = 0.28465693 0.16431767 -33.46913601 atom 17 type 1 force = 0.07194030 -0.06920729 -33.68505906 atom 18 type 1 force = -0.02395333 0.09694112 -33.68503187 atom 19 type 1 force = -0.04443594 0.01771731 38.70443997 atom 20 type 1 force = -0.00685971 -0.04733836 38.70443073 atom 21 type 1 force = -0.00645290 -0.00372007 38.63256365 atom 22 type 1 force = 0.01427699 0.00688280 38.64454718 atom 23 type 1 force = -0.02324063 -0.01340517 38.64437135 atom 24 type 1 force = 0.01311596 0.00892080 38.64455123 atom 25 type 1 force = 0.03022008 0.01742905 38.73443660 atom 26 type 1 force = 0.03026002 -0.02522364 38.65784955 atom 27 type 1 force = -0.00672604 0.03882889 38.65786056 atom 28 type 1 force = 0.00276865 0.00686269 110.86313414 atom 29 type 1 force = 0.00732582 -0.00103756 110.86312764 atom 30 type 1 force = -0.00024664 -0.00014055 110.85570418 atom 31 type 1 force = -0.00380648 0.00530422 110.86004528 atom 32 type 1 force = -0.00339454 -0.00196367 110.86723612 atom 33 type 1 force = 0.00268943 -0.00594588 110.86004312 atom 34 type 1 force = 0.00107732 0.00062439 110.85386464 atom 35 type 1 force = -0.00398108 -0.00047959 110.85945994 atom 36 type 1 force = -0.00240302 -0.00320806 110.85946398 atom 37 type 2 force = -0.03437351 -0.01989973 -45.52488227 atom 38 type 3 force = -1.82037337 -1.05359529 -11.51784150 atom 39 type 3 force = 1.53304236 -1.14248444 -11.32080438 atom 40 type 3 force = -0.22717654 1.89907640 -11.32110486 atom 41 type 3 force = 0.89807942 0.51845713 -12.98839560 The core correction contribution to forces atom 1 type 1 force = 0.00088567 0.00490278 -0.01138318 atom 2 type 1 force = 0.00468986 -0.00168484 -0.01138163 atom 3 type 1 force = -0.00039746 -0.00022945 -0.01147663 atom 4 type 1 force = -0.00107548 0.00156069 -0.01051468 atom 5 type 1 force = -0.00807880 -0.00466542 -0.00555556 atom 6 type 1 force = 0.00081395 -0.00171173 -0.01051454 atom 7 type 1 force = 0.00049238 0.00028408 -0.01040626 atom 8 type 1 force = -0.00049640 -0.00007569 -0.01147293 atom 9 type 1 force = -0.00031340 -0.00039113 -0.01147499 atom 10 type 1 force = 0.00031155 -0.00093394 0.00140458 atom 11 type 1 force = -0.00065341 0.00073691 0.00140395 atom 12 type 1 force = 0.00034200 0.00019748 0.00495980 atom 13 type 1 force = -0.00001039 0.00008719 0.00384888 atom 14 type 1 force = 0.00155672 0.00089861 0.00096770 atom 15 type 1 force = 0.00007018 -0.00005254 0.00384871 atom 16 type 1 force = -0.00008400 -0.00004847 0.00357848 atom 17 type 1 force = -0.00031960 -0.00024227 0.00483295 atom 18 type 1 force = -0.00036961 -0.00015594 0.00483254 atom 19 type 1 force = 0.00011958 -0.00004636 -0.00359655 atom 20 type 1 force = 0.00001970 0.00012676 -0.00359654 atom 21 type 1 force = 0.00003139 0.00001813 -0.00387577 atom 22 type 1 force = -0.00007745 -0.00000627 -0.00372163 atom 23 type 1 force = 0.00051831 0.00029931 -0.00399244 atom 24 type 1 force = -0.00004421 -0.00006398 -0.00372166 atom 25 type 1 force = -0.00006050 -0.00003492 -0.00377678 atom 26 type 1 force = -0.00027364 0.00015194 -0.00357650 atom 27 type 1 force = -0.00000516 -0.00031293 -0.00357634 atom 28 type 1 force = -0.00001775 0.00007573 0.01071093 atom 29 type 1 force = 0.00005672 -0.00005328 0.01071080 atom 30 type 1 force = -0.00000122 -0.00000068 0.01098346 atom 31 type 1 force = 0.00003689 0.00003759 0.01076947 atom 32 type 1 force = -0.00005040 -0.00002905 0.01093361 atom 33 type 1 force = 0.00005106 0.00001312 0.01076944 atom 34 type 1 force = 0.00001832 0.00001059 0.01089918 atom 35 type 1 force = 0.00000037 -0.00009303 0.01077462 atom 36 type 1 force = -0.00008038 0.00004679 0.01077462 atom 37 type 2 force = 0.00141441 0.00081659 0.00735959 atom 38 type 3 force = 0.00000000 0.00000000 0.00000000 atom 39 type 3 force = 0.00000000 0.00000000 0.00000000 atom 40 type 3 force = 0.00000000 0.00000000 0.00000000 atom 41 type 3 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 atom 17 type 1 force = 0.00000000 0.00000000 0.00000000 atom 18 type 1 force = 0.00000000 0.00000000 0.00000000 atom 19 type 1 force = 0.00000000 0.00000000 0.00000000 atom 20 type 1 force = 0.00000000 0.00000000 0.00000000 atom 21 type 1 force = 0.00000000 0.00000000 0.00000000 atom 22 type 1 force = 0.00000000 0.00000000 0.00000000 atom 23 type 1 force = 0.00000000 0.00000000 0.00000000 atom 24 type 1 force = 0.00000000 0.00000000 0.00000000 atom 25 type 1 force = 0.00000000 0.00000000 0.00000000 atom 26 type 1 force = 0.00000000 0.00000000 0.00000000 atom 27 type 1 force = 0.00000000 0.00000000 0.00000000 atom 28 type 1 force = 0.00000000 0.00000000 0.00000000 atom 29 type 1 force = 0.00000000 0.00000000 0.00000000 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 1 force = 0.00000000 0.00000000 0.00000000 atom 32 type 1 force = 0.00000000 0.00000000 0.00000000 atom 33 type 1 force = 0.00000000 0.00000000 0.00000000 atom 34 type 1 force = 0.00000000 0.00000000 0.00000000 atom 35 type 1 force = 0.00000000 0.00000000 0.00000000 atom 36 type 1 force = 0.00000000 0.00000000 0.00000000 atom 37 type 2 force = 0.00000000 0.00000000 0.00000000 atom 38 type 3 force = 0.00000000 0.00000000 0.00000000 atom 39 type 3 force = 0.00000000 0.00000000 0.00000000 atom 40 type 3 force = 0.00000000 0.00000000 0.00000000 atom 41 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 atom 17 type 1 force = 0.00000000 0.00000000 0.00000000 atom 18 type 1 force = 0.00000000 0.00000000 0.00000000 atom 19 type 1 force = 0.00000000 0.00000000 0.00000000 atom 20 type 1 force = 0.00000000 0.00000000 0.00000000 atom 21 type 1 force = 0.00000000 0.00000000 0.00000000 atom 22 type 1 force = 0.00000000 0.00000000 0.00000000 atom 23 type 1 force = 0.00000000 0.00000000 0.00000000 atom 24 type 1 force = 0.00000000 0.00000000 0.00000000 atom 25 type 1 force = 0.00000000 0.00000000 0.00000000 atom 26 type 1 force = 0.00000000 0.00000000 0.00000000 atom 27 type 1 force = 0.00000000 0.00000000 0.00000000 atom 28 type 1 force = 0.00000000 0.00000000 0.00000000 atom 29 type 1 force = 0.00000000 0.00000000 0.00000000 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 1 force = 0.00000000 0.00000000 0.00000000 atom 32 type 1 force = 0.00000000 0.00000000 0.00000000 atom 33 type 1 force = 0.00000000 0.00000000 0.00000000 atom 34 type 1 force = 0.00000000 0.00000000 0.00000000 atom 35 type 1 force = 0.00000000 0.00000000 0.00000000 atom 36 type 1 force = 0.00000000 0.00000000 0.00000000 atom 37 type 2 force = -0.00000129 -0.00000027 -0.00001741 atom 38 type 3 force = 0.00000369 0.00000211 -0.00000522 atom 39 type 3 force = -0.00000308 0.00000176 -0.00000307 atom 40 type 3 force = 0.00000001 -0.00000337 -0.00000290 atom 41 type 3 force = -0.00000233 -0.00000058 -0.00000709 Total force = 0.010478 Total SCF correction = 0.000021 Writing output data file CH4_metal.save init_run : 28.40s CPU 28.74s WALL ( 1 calls) electrons : 1975.68s CPU 2018.28s WALL ( 1 calls) forces : 10.87s CPU 10.91s WALL ( 1 calls) Called by init_run: wfcinit : 22.51s CPU 22.73s WALL ( 1 calls) wfcinit:atom : 0.16s CPU 0.16s WALL ( 20 calls) wfcinit:wfcr : 21.51s CPU 21.72s WALL ( 20 calls) potinit : 2.56s CPU 2.58s WALL ( 1 calls) Called by electrons: c_bands : 1662.74s CPU 1701.77s WALL ( 39 calls) sum_band : 212.84s CPU 214.50s WALL ( 39 calls) v_of_rho : 10.89s CPU 10.90s WALL ( 40 calls) v_h : 0.20s CPU 0.20s WALL ( 40 calls) v_xc : 10.96s CPU 10.97s WALL ( 41 calls) newd : 10.04s CPU 11.01s WALL ( 40 calls) PAW_pot : 48.50s CPU 48.48s WALL ( 40 calls) mix_rho : 31.85s CPU 31.93s WALL ( 39 calls) Called by c_bands: init_us_2 : 14.59s CPU 14.60s WALL ( 1600 calls) cegterg : 1556.15s CPU 1580.75s WALL ( 780 calls) Called by sum_band: sum_band:bec : 1.53s CPU 1.53s WALL ( 780 calls) addusdens : 19.23s CPU 20.47s WALL ( 39 calls) Called by *egterg: h_psi : 735.68s CPU 739.56s WALL ( 3347 calls) s_psi : 138.98s CPU 138.90s WALL ( 3347 calls) g_psi : 5.49s CPU 5.48s WALL ( 2547 calls) cdiaghg : 386.06s CPU 386.67s WALL ( 3327 calls) cegterg:over : 108.17s CPU 108.24s WALL ( 2547 calls) cegterg:upda : 81.03s CPU 82.14s WALL ( 2547 calls) cegterg:last : 46.03s CPU 46.37s WALL ( 780 calls) cdiaghg:chol : 16.68s CPU 16.84s WALL ( 3327 calls) cdiaghg:inve : 5.42s CPU 5.43s WALL ( 3327 calls) cdiaghg:para : 71.30s CPU 71.50s WALL ( 6654 calls) Called by h_psi: h_psi:pot : 727.66s CPU 731.52s WALL ( 3347 calls) h_psi:calbec : 150.47s CPU 150.42s WALL ( 3347 calls) vloc_psi : 435.48s CPU 437.86s WALL ( 3347 calls) add_vuspsi : 141.68s CPU 143.22s WALL ( 3347 calls) General routines calbec : 224.00s CPU 223.90s WALL ( 4207 calls) fft : 5.26s CPU 5.28s WALL ( 1249 calls) ffts : 14.60s CPU 14.65s WALL ( 13530 calls) fftw : 464.24s CPU 466.68s WALL ( 888444 calls) interpolate : 0.88s CPU 0.89s WALL ( 158 calls) davcio : 0.02s CPU 1.94s WALL ( 20 calls) Parallel routines fft_scatter : 240.58s CPU 242.04s WALL ( 903223 calls) PAW routines PAW_pot : 48.50s CPU 48.48s WALL ( 40 calls) PWSCF : 33m36.37s CPU 34m24.33s WALL This run was terminated on: 12:18:49 21Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=