<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Hello Lucas,<div><br></div><div>Thank you so much for your answer. I am going to try a bond length of 2.5 between the CH4 and the slab.</div><div><br></div><div>This is my output file, up to the first scf cycle:</div><div><br></div><div> Message from routine get_command_line:</div><div> unexpected argument # 2 :-i</div><div><br></div><div> Program PWSCF v.6.1 (svn rev. 13369) starts on 10Jul2020 at 0:53:55 </div><div><br></div><div> This program is part of the open-source Quantum ESPRESSO suite</div><div> for quantum simulation of materials; please cite</div><div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div> URL <a href="http://www.quantum-espresso.org/" target="_blank">http://www.quantum-espresso.org</a>", </div><div> in publications or presentations arising from this work. More details at</div><div> <a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a></div><div><br></div><div> Parallel version (MPI), running on 192 processors</div><div> R & G space division: proc/nbgrp/npool/nimage = 192</div><div> Waiting for input...</div><div> Reading input from standard input</div><div>Warning: card &CELL ignored</div><div>Warning: card / ignored</div><div><br></div><div> Current dimensions of program PWSCF are:</div><div> Max number of different atomic species (ntypx) = 10</div><div> Max number of k-points (npk) = 40000</div><div> Max angular momentum in pseudopotentials (lmaxx) = 3</div><div> file N.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S renormalized</div><div> file W.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 6S 5P 5D renormalized</div><div> file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized</div><div> file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized</div><div><br></div><div> Subspace diagonalization in iterative solution of the eigenvalue problem:</div><div> one sub-group per band group will be used</div><div> scalapack distributed-memory algorithm (size of sub-group: 9* 9 procs)</div><div><br></div><div> </div><div> Parallelization info</div><div> --------------------</div><div> sticks: dense smooth PW G-vecs: dense smooth PW</div><div> Min 52 22 5 11616 3206 425</div><div> Max 53 23 6 11647 3225 458</div><div> Sum 10093 4291 1147 2233031 617001 86211</div><div> </div><div><br></div><div><br></div><div> bravais-lattice index = 12</div><div> lattice parameter (alat) = 15.7361 a.u.</div><div> unit-cell volume = 12765.0734 (a.u.)^3</div><div> number of atoms/cell = 53</div><div> number of atomic types = 4</div><div> number of electrons = 464.00</div><div> number of Kohn-Sham states= 480</div><div> kinetic-energy cutoff = 50.3902 Ry</div><div> charge density cutoff = 475.2210 Ry</div><div> convergence threshold = 1.0E-05</div><div> mixing beta = 0.1000</div><div> number of iterations used = 8 local-TF mixing</div><div> Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)</div><div> nstep = 300</div><div><br></div><div><br></div><div> celldm(1)= 15.736052 celldm(2)= 1.079226 celldm(3)= 3.035453</div><div> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000</div><div><br></div><div> crystal axes: (cart. coord. in units of alat)</div><div> a(1) = ( 1.000000 0.000000 0.000000 ) </div><div> a(2) = ( 0.000000 1.079226 0.000000 ) </div><div> a(3) = ( 0.000000 0.000000 3.035453 ) </div><div><br></div><div> reciprocal axes: (cart. coord. in units 2 pi/alat)</div><div> b(1) = ( 1.000000 -0.000000 0.000000 ) </div><div> b(2) = ( 0.000000 0.926590 0.000000 ) </div><div> b(3) = ( 0.000000 0.000000 0.329440 ) </div><div><br></div><div><br></div><div> PseudoPot. # 1 for N read from file:</div><div> /home/coralee/projects/def-jkopysci/coralee/.pseudopot/N.pbe-n-kjpaw_psl.1.0.0.UPF</div><div> MD5 check sum: e0e4e94a9c4025c5b51bd7d8793849bd</div><div> Pseudo is Projector augmented-wave + core cor, Zval = 5.0</div><div> Generated using "atomic" code by A. Dal Corso v.5.1.2</div><div> Shape of augmentation charge: PSQ</div><div> Using radial grid of 1085 points, 4 beta functions with: </div><div> l(1) = 0</div><div> l(2) = 0</div><div> l(3) = 1</div><div> l(4) = 1</div><div> Q(r) pseudized with 0 coefficients </div><div><br></div><div><br></div><div> PseudoPot. # 2 for W read from file:</div><div> /home/coralee/projects/def-jkopysci/coralee/.pseudopot/W.pbe-spn-kjpaw_psl.1.0.0.UPF</div><div> MD5 check sum: f3acacb803c85a3663896168a67a7ce2</div><div> Pseudo is Projector augmented-wave + core cor, Zval = 14.0</div><div> Generated using "atomic" code by A. Dal Corso v.5.1.2</div><div> Shape of augmentation charge: PSQ</div><div> Using radial grid of 1273 points, 6 beta functions with: </div><div> l(1) = 0</div><div> l(2) = 0</div><div> l(3) = 1</div><div> l(4) = 1</div><div> l(5) = 2</div><div> l(6) = 2</div><div> Q(r) pseudized with 0 coefficients </div><div><br></div><div><br></div><div> PseudoPot. # 3 for C read from file:</div><div> /home/coralee/projects/def-jkopysci/coralee/.pseudopot/C.pbe-n-kjpaw_psl.1.0.0.UPF</div><div> MD5 check sum: 6fec8efd722f5d988670a8dc528584a2</div><div> Pseudo is Projector augmented-wave + core cor, Zval = 4.0</div><div> Generated using "atomic" code by A. Dal Corso v.5.1.2</div><div> Shape of augmentation charge: PSQ</div><div> Using radial grid of 1073 points, 4 beta functions with: </div><div> l(1) = 0</div><div> l(2) = 0</div><div> l(3) = 1</div><div> l(4) = 1</div><div> Q(r) pseudized with 0 coefficients </div><div><br></div><div><br></div><div> PseudoPot. # 4 for H read from file:</div><div> /home/coralee/projects/def-jkopysci/coralee/.pseudopot/H.pbe-kjpaw_psl.1.0.0.UPF</div><div> MD5 check sum: 850d63dcbcc06c5de8b44e0ab9f952da</div><div> Pseudo is Projector augmented-wave, Zval = 1.0</div><div> Generated using "atomic" code by A. Dal Corso v.5.1.2</div><div> Shape of augmentation charge: PSQ</div><div> Using radial grid of 929 points, 2 beta functions with: </div><div> l(1) = 0</div><div> l(2) = 0</div><div> Q(r) pseudized with 0 coefficients </div><div><br></div><div><br></div><div> atomic species valence mass pseudopotential</div><div> N 5.00 14.00674 N( 1.00)</div><div> W 14.00 183.84000 W( 1.00)</div><div> C 4.00 12.01070 C( 1.00)</div><div> H 1.00 1.00794 H( 1.00)</div><div><br></div><div> Starting magnetic structure </div><div> atomic species magnetization</div><div> N 0.200</div><div> W 0.200</div><div> C 0.000</div><div> H 0.000</div><div><br></div><div> No symmetry found</div><div><br></div><div><br></div><div><br></div><div> Cartesian axes</div><div><br></div><div> site n. atom positions (alat units)</div><div> 1 N tau( 1) = ( 0.3853290 0.3313264 1.7745911 )</div><div> 2 N tau( 2) = ( 0.8853308 0.3313322 1.7745905 )</div><div> 3 N tau( 3) = ( 0.3852563 -0.2082919 1.7745922 )</div><div> 4 N tau( 4) = ( 0.8852557 -0.2082834 1.7745865 )</div><div> 5 W tau( 5) = ( 0.3851055 0.5906547 1.7505050 )</div><div> 6 W tau( 6) = ( 0.8850967 0.5906529 1.7504985 )</div><div> 7 W tau( 7) = ( 0.3851744 0.0510331 1.7504907 )</div><div> 8 W tau( 8) = ( 0.8851767 0.0510378 1.7504834 )</div><div> 9 N tau( 9) = ( 0.1351258 0.6289838 1.7589902 )</div><div> 10 N tau( 10) = ( 0.6351317 0.6289873 1.7590073 )</div><div> 11 N tau( 11) = ( 0.1351828 0.0893658 1.7589751 )</div><div> 12 N tau( 12) = ( 0.6351867 0.0893700 1.7589900 )</div><div> 13 W tau( 13) = ( 0.1353589 0.3649823 1.7325517 )</div><div> 14 W tau( 14) = ( 0.6353556 0.3649839 1.7325517 )</div><div> 15 W tau( 15) = ( 0.1352610 -0.1746453 1.7325463 )</div><div> 16 W tau( 16) = ( 0.6352622 -0.1746311 1.7325409 )</div><div> 17 N tau( 17) = ( 0.3852001 0.6232694 1.4987134 )</div><div> 18 N tau( 18) = ( 0.8852013 0.6232792 1.4987039 )</div><div> 19 N tau( 19) = ( 0.3852140 0.0836617 1.4986907 )</div><div> 20 N tau( 20) = ( 0.8852048 0.0836501 1.4986958 )</div><div> 21 W tau( 21) = ( 0.3852182 0.3695154 1.5059005 )</div><div> 22 W tau( 22) = ( 0.8852142 0.3695188 1.5058993 )</div><div> 23 W tau( 23) = ( 0.3852162 -0.1700998 1.5058946 )</div><div> 24 W tau( 24) = ( 0.8852168 -0.1701042 1.5058923 )</div><div> 25 N tau( 25) = ( 0.1352060 0.4286165 1.4855001 )</div><div> 26 N tau( 26) = ( 0.6351984 0.4286272 1.4854993 )</div><div> 27 N tau( 27) = ( 0.1352131 -0.1109893 1.4854958 )</div><div> 28 N tau( 28) = ( 0.6352163 -0.1109963 1.4854754 )</div><div> 29 W tau( 29) = ( 0.1352114 0.6818619 1.4611602 )</div><div> 30 W tau( 30) = ( 0.6352072 0.6818656 1.4611615 )</div><div> 31 W tau( 31) = ( 0.1352091 0.1422535 1.4611637 )</div><div> 32 W tau( 32) = ( 0.6352118 0.1422545 1.4611518 )</div><div> 33 N tau( 33) = ( 0.3852312 0.4211194 1.2516118 )</div><div> 34 N tau( 34) = ( 0.8852312 0.4211194 1.2516118 )</div><div> 35 N tau( 35) = ( 0.3852312 -0.1184936 1.2516118 )</div><div> 36 N tau( 36) = ( 0.8852312 -0.1184936 1.2516118 )</div><div> 37 W tau( 37) = ( 0.3852312 0.6864986 1.2409076 )</div><div> 38 W tau( 38) = ( 0.8852312 0.6864986 1.2409076 )</div><div> 39 W tau( 39) = ( 0.3852312 0.1468856 1.2409076 )</div><div> 40 W tau( 40) = ( 0.8852312 0.1468856 1.2409076 )</div><div> 41 N tau( 41) = ( 0.1352313 0.7444773 1.2072262 )</div><div> 42 N tau( 42) = ( 0.6352312 0.7444773 1.2072262 )</div><div> 43 N tau( 43) = ( 0.1352313 0.2048643 1.2072262 )</div><div> 44 N tau( 44) = ( 0.6352312 0.2048643 1.2072262 )</div><div> 45 W tau( 45) = ( 0.1352313 0.4649739 1.2008896 )</div><div> 46 W tau( 46) = ( 0.6352312 0.4649739 1.2008896 )</div><div> 47 W tau( 47) = ( 0.1352313 -0.0746391 1.2008896 )</div><div> 48 W tau( 48) = ( 0.6352312 -0.0746391 1.2008896 )</div><div> 49 C tau( 49) = ( 0.3851055 0.5906547 1.9546562 )</div><div> 50 H tau( 50) = ( 0.3090892 0.5146384 2.0306725 )</div><div> 51 H tau( 51) = ( 0.4611218 0.5146384 1.8786399 )</div><div> 52 H tau( 52) = ( 0.3090892 0.6666710 1.8786399 )</div><div> 53 H tau( 53) = ( 0.4611218 0.6666710 2.0306725 )</div><div><br></div><div> number of k points= 4 gaussian smearing, width (Ry)= 0.0200</div><div> cart. coord. in units 2pi/alat</div><div> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000</div><div> k( 2) = ( 0.0000000 -0.4632949 0.0000000), wk = 0.2500000</div><div> k( 3) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000</div><div> k( 4) = ( -0.5000000 -0.4632949 0.0000000), wk = 0.2500000</div><div><br></div><div> Dense grid: 2233031 G-vectors FFT dimensions: ( 120, 120, 360)</div><div><br></div><div> Smooth grid: 617001 G-vectors FFT dimensions: ( 72, 80, 216)</div><div><br></div><div> Estimated max dynamical RAM per process > 76.67MB</div><div><br></div><div> Estimated total allocated dynamical RAM > 14719.69MB</div><div> Generating pointlists ...</div><div> new r_m : 0.0885 (alat units) 1.3922 (a.u.) for type 1</div><div> new r_m : 0.0690 (alat units) 1.0857 (a.u.) for type 2</div><div> new r_m : 0.0543 (alat units) 0.8546 (a.u.) for type 3</div><div> new r_m : 0.0543 (alat units) 0.8546 (a.u.) for type 4</div><div><br></div><div> Initial potential from superposition of free atoms</div><div> Check: negative starting charge=(component1): -0.001371</div><div> Check: negative starting charge=(component2): -0.000907</div><div><br></div><div> starting charge 463.98638, renormalised to 464.00000</div><div><br></div><div> negative rho (up, down): 1.371E-03 9.070E-04</div><div> Starting wfc are 416 randomized atomic wfcs + 64 random wfc</div><div> Checking if some PAW data can be deallocated... </div><div><br></div><div> total cpu time spent up to now is 12.4 secs</div><div><br></div><div> per-process dynamical memory: 134.6 Mb</div><div><br></div><div> Self-consistent Calculation</div><div><br></div><div> iteration # 1 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.00E-02, avg # of iterations = 6.2</div><div><br></div><div> negative rho (up, down): 3.436E-04 1.547E-04</div><div><br></div><div> total cpu time spent up to now is 84.1 secs</div><div><br></div><div> total energy = -18945.71600043 Ry</div><div> Harris-Foulkes estimate = -18946.34330744 Ry</div><div> estimated scf accuracy < 20.74231185 Ry</div><div><br></div><div> total magnetization = 15.90 Bohr mag/cell</div><div> absolute magnetization = 19.66 Bohr mag/cell</div><div><br></div><div> iteration # 2 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 4.47E-03, avg # of iterations = 1.0</div><div><br></div><div> negative rho (up, down): 2.776E-01 3.637E-01</div><div><br></div><div> total cpu time spent up to now is 120.3 secs</div><div><br></div><div> total energy = -18942.91162049 Ry</div><div> Harris-Foulkes estimate = -18945.79718038 Ry</div><div> estimated scf accuracy < 15.44959417 Ry</div><div><br></div><div> total magnetization = 15.64 Bohr mag/cell</div><div> absolute magnetization = 19.36 Bohr mag/cell</div><div><br></div><div> iteration # 3 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 3.33E-03, avg # of iterations = 1.0</div><div><br></div><div> negative rho (up, down): 2.088E-01 2.923E-01</div><div><br></div><div> total cpu time spent up to now is 142.3 secs</div><div><br></div><div> total energy = -18944.70001768 Ry</div><div> Harris-Foulkes estimate = -18944.71206250 Ry</div><div> estimated scf accuracy < 2.02143940 Ry</div><div><br></div><div> total magnetization = 11.79 Bohr mag/cell</div><div> absolute magnetization = 13.49 Bohr mag/cell</div><div><br></div><div> iteration # 4 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 4.36E-04, avg # of iterations = 6.8</div><div><br></div><div> negative rho (up, down): 3.443E-01 4.477E-01</div><div><br></div><div> total cpu time spent up to now is 213.3 secs</div><div><br></div><div> total energy = -18944.79153533 Ry</div><div> Harris-Foulkes estimate = -18944.74931282 Ry</div><div> estimated scf accuracy < 1.57904480 Ry</div><div><br></div><div> total magnetization = 11.69 Bohr mag/cell</div><div> absolute magnetization = 13.22 Bohr mag/cell</div><div><br></div><div> iteration # 5 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 3.40E-04, avg # of iterations = 2.2</div><div><br></div><div> negative rho (up, down): 3.392E-01 4.326E-01</div><div><br></div><div> total cpu time spent up to now is 241.6 secs</div><div><br></div><div> total energy = -18944.88754723 Ry</div><div> Harris-Foulkes estimate = -18944.87470298 Ry</div><div> estimated scf accuracy < 0.59106089 Ry</div><div><br></div><div> total magnetization = 7.82 Bohr mag/cell</div><div> absolute magnetization = 8.51 Bohr mag/cell</div><div><br></div><div> iteration # 6 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.27E-04, avg # of iterations = 7.4</div><div><br></div><div> negative rho (up, down): 3.991E-01 4.630E-01</div><div><br></div><div> total cpu time spent up to now is 298.2 secs</div><div><br></div><div> total energy = -18944.86870088 Ry</div><div> Harris-Foulkes estimate = -18944.90138265 Ry</div><div> estimated scf accuracy < 0.44838333 Ry</div><div><br></div><div> total magnetization = 7.26 Bohr mag/cell</div><div> absolute magnetization = 7.84 Bohr mag/cell</div><div><br></div><div> iteration # 7 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 9.66E-05, avg # of iterations = 7.4</div><div><br></div><div> negative rho (up, down): 3.611E-01 4.192E-01</div><div><br></div><div> total cpu time spent up to now is 352.6 secs</div><div><br></div><div> total energy = -18944.90378353 Ry</div><div> Harris-Foulkes estimate = -18944.89389757 Ry</div><div> estimated scf accuracy < 0.21039421 Ry</div><div><br></div><div> total magnetization = 4.91 Bohr mag/cell</div><div> absolute magnetization = 5.93 Bohr mag/cell</div><div><br></div><div> iteration # 8 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 4.53E-05, avg # of iterations = 3.9</div><div><br></div><div> negative rho (up, down): 3.350E-01 3.546E-01</div><div><br></div><div> total cpu time spent up to now is 388.0 secs</div><div><br></div><div> total energy = -18944.90174356 Ry</div><div> Harris-Foulkes estimate = -18944.90624034 Ry</div><div> estimated scf accuracy < 0.13396088 Ry</div><div><br></div><div> total magnetization = 4.77 Bohr mag/cell</div><div> absolute magnetization = 5.77 Bohr mag/cell</div><div><br></div><div> iteration # 9 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 2.89E-05, avg # of iterations = 6.4</div><div><br></div><div> negative rho (up, down): 2.999E-01 3.242E-01</div><div><br></div><div> total cpu time spent up to now is 436.5 secs</div><div><br></div><div> total energy = -18944.91920470 Ry</div><div> Harris-Foulkes estimate = -18944.90663818 Ry</div><div> estimated scf accuracy < 0.07749894 Ry</div><div><br></div><div> total magnetization = 3.96 Bohr mag/cell</div><div> absolute magnetization = 5.28 Bohr mag/cell</div><div><br></div><div> iteration # 10 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.67E-05, avg # of iterations = 1.9</div><div><br></div><div> negative rho (up, down): 2.448E-01 2.434E-01</div><div><br></div><div> total cpu time spent up to now is 462.3 secs</div><div><br></div><div> total energy = -18944.92506374 Ry</div><div> Harris-Foulkes estimate = -18944.91973241 Ry</div><div> estimated scf accuracy < 0.06731010 Ry</div><div><br></div><div> total magnetization = 3.87 Bohr mag/cell</div><div> absolute magnetization = 5.19 Bohr mag/cell</div><div><br></div><div> iteration # 11 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.45E-05, avg # of iterations = 6.5</div><div><br></div><div> negative rho (up, down): 2.292E-01 2.352E-01</div><div><br></div><div> total cpu time spent up to now is 543.7 secs</div><div><br></div><div> total energy = -18944.93434879 Ry</div><div> Harris-Foulkes estimate = -18944.92937099 Ry</div><div> estimated scf accuracy < 0.06652818 Ry</div><div><br></div><div> total magnetization = 3.16 Bohr mag/cell</div><div> absolute magnetization = 4.92 Bohr mag/cell</div><div><br></div><div> iteration # 12 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.43E-05, avg # of iterations = 1.0</div><div><br></div><div> negative rho (up, down): 1.353E-01 1.365E-01</div><div><br></div><div> total cpu time spent up to now is 567.8 secs</div><div><br></div><div> total energy = -18944.93662431 Ry</div><div> Harris-Foulkes estimate = -18944.93483024 Ry</div><div> estimated scf accuracy < 0.04756853 Ry</div><div><br></div><div> total magnetization = 3.18 Bohr mag/cell</div><div> absolute magnetization = 4.95 Bohr mag/cell</div><div><br></div><div> iteration # 13 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.03E-05, avg # of iterations = 6.8</div><div><br></div><div> negative rho (up, down): 1.679E-01 1.667E-01</div><div><br></div><div> total cpu time spent up to now is 640.3 secs</div><div><br></div><div> total energy = -18944.94436891 Ry</div><div> Harris-Foulkes estimate = -18944.94358089 Ry</div><div> estimated scf accuracy < 0.03747615 Ry</div><div><br></div><div> total magnetization = 2.41 Bohr mag/cell</div><div> absolute magnetization = 5.43 Bohr mag/cell</div><div><br></div><div> iteration # 14 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 8.08E-06, avg # of iterations = 3.4</div><div><br></div><div> negative rho (up, down): 1.645E-01 1.668E-01</div><div><br></div><div> total cpu time spent up to now is 676.2 secs</div><div><br></div><div> total energy = -18944.94842664 Ry</div><div> Harris-Foulkes estimate = -18944.94558114 Ry</div><div> estimated scf accuracy < 0.02893734 Ry</div><div><br></div><div> total magnetization = 2.57 Bohr mag/cell</div><div> absolute magnetization = 5.20 Bohr mag/cell</div><div><br></div><div> iteration # 15 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 6.24E-06, avg # of iterations = 1.0</div><div><br></div><div> negative rho (up, down): 1.654E-01 1.690E-01</div><div><br></div><div> total cpu time spent up to now is 699.3 secs</div><div><br></div><div> total energy = -18944.95212426 Ry</div><div> Harris-Foulkes estimate = -18944.94857194 Ry</div><div> estimated scf accuracy < 0.02478189 Ry</div><div><br></div><div> total magnetization = 2.53 Bohr mag/cell</div><div> absolute magnetization = 5.31 Bohr mag/cell</div><div><br></div><div> iteration # 16 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 5.34E-06, avg # of iterations = 1.0</div><div><br></div><div> negative rho (up, down): 1.737E-01 1.762E-01</div><div><br></div><div> total cpu time spent up to now is 736.8 secs</div><div><br></div><div> total energy = -18944.95359142 Ry</div><div> Harris-Foulkes estimate = -18944.95232822 Ry</div><div> estimated scf accuracy < 0.02323615 Ry</div><div><br></div><div> total magnetization = 2.52 Bohr mag/cell</div><div> absolute magnetization = 5.41 Bohr mag/cell</div><div><br></div><div> iteration # 17 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 5.01E-06, avg # of iterations = 2.1</div><div><br></div><div> negative rho (up, down): 2.006E-01 2.040E-01</div><div><br></div><div> total cpu time spent up to now is 772.7 secs</div><div><br></div><div> total energy = -18944.95364230 Ry</div><div> Harris-Foulkes estimate = -18944.95380701 Ry</div><div> estimated scf accuracy < 0.02158808 Ry</div><div><br></div><div> total magnetization = 2.38 Bohr mag/cell</div><div> absolute magnetization = 5.60 Bohr mag/cell</div><div><br></div><div> iteration # 18 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 4.65E-06, avg # of iterations = 2.6</div><div><br></div><div> negative rho (up, down): 2.478E-01 2.405E-01</div><div><br></div><div> total cpu time spent up to now is 822.4 secs</div><div><br></div><div> total energy = -18944.94865064 Ry</div><div> Harris-Foulkes estimate = -18944.95392853 Ry</div><div> estimated scf accuracy < 0.01909644 Ry</div><div><br></div><div> total magnetization = 2.40 Bohr mag/cell</div><div> absolute magnetization = 5.68 Bohr mag/cell</div><div><br></div><div> iteration # 19 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 4.12E-06, avg # of iterations = 7.0</div><div><br></div><div> negative rho (up, down): 2.690E-01 2.588E-01</div><div><br></div><div> total cpu time spent up to now is 897.9 secs</div><div><br></div><div> total energy = -18944.95078390 Ry</div><div> Harris-Foulkes estimate = -18944.95072904 Ry</div><div> estimated scf accuracy < 0.01254693 Ry</div><div><br></div><div> total magnetization = 2.10 Bohr mag/cell</div><div> absolute magnetization = 6.46 Bohr mag/cell</div><div><br></div><div> iteration # 20 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 2.70E-06, avg # of iterations = 6.0</div><div><br></div><div> negative rho (up, down): 2.493E-01 2.411E-01</div><div><br></div><div> total cpu time spent up to now is 960.6 secs</div><div><br></div><div> total energy = -18944.95530804 Ry</div><div> Harris-Foulkes estimate = -18944.95117250 Ry</div><div> estimated scf accuracy < 0.01043424 Ry</div><div><br></div><div> total magnetization = 2.03 Bohr mag/cell</div><div> absolute magnetization = 6.78 Bohr mag/cell</div><div><br></div><div> iteration # 21 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 2.25E-06, avg # of iterations = 3.0</div><div><br></div><div> negative rho (up, down): 2.644E-01 2.560E-01</div><div><br></div><div> total cpu time spent up to now is 998.3 secs</div><div><br></div><div> total energy = -18944.95541195 Ry</div><div> Harris-Foulkes estimate = -18944.95546098 Ry</div><div> estimated scf accuracy < 0.00909018 Ry</div><div><br></div><div> total magnetization = 2.11 Bohr mag/cell</div><div> absolute magnetization = 6.84 Bohr mag/cell</div><div><br></div><div> iteration # 22 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.96E-06, avg # of iterations = 6.8</div><div><br></div><div> negative rho (up, down): 2.353E-01 2.325E-01</div><div><br></div><div> total cpu time spent up to now is 1057.7 secs</div><div><br></div><div> total energy = -18944.95936230 Ry</div><div> Harris-Foulkes estimate = -18944.95580287 Ry</div><div> estimated scf accuracy < 0.00896021 Ry</div><div><br></div><div> total magnetization = 2.04 Bohr mag/cell</div><div> absolute magnetization = 7.20 Bohr mag/cell</div><div><br></div><div> iteration # 23 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.93E-06, avg # of iterations = 6.4</div><div><br></div><div> negative rho (up, down): 2.445E-01 2.413E-01</div><div><br></div><div> total cpu time spent up to now is 1144.8 secs</div><div><br></div><div> total energy = -18944.95909704 Ry</div><div> Harris-Foulkes estimate = -18944.95971988 Ry</div><div> estimated scf accuracy < 0.00721223 Ry</div><div><br></div><div> total magnetization = 2.23 Bohr mag/cell</div><div> absolute magnetization = 7.01 Bohr mag/cell</div><div><br></div><div> iteration # 24 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.55E-06, avg # of iterations = 7.2</div><div><br></div><div> negative rho (up, down): 2.252E-01 2.255E-01</div><div><br></div><div> total cpu time spent up to now is 1208.1 secs</div><div><br></div><div> total energy = -18944.96105350 Ry</div><div> Harris-Foulkes estimate = -18944.95973340 Ry</div><div> estimated scf accuracy < 0.00690977 Ry</div><div><br></div><div> total magnetization = 2.13 Bohr mag/cell</div><div> absolute magnetization = 7.42 Bohr mag/cell</div><div><br></div><div> iteration # 25 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.49E-06, avg # of iterations = 4.0</div><div><br></div><div> negative rho (up, down): 2.047E-01 2.077E-01</div><div><br></div><div> total cpu time spent up to now is 1241.2 secs</div><div><br></div><div> total energy = -18944.96237543 Ry</div><div> Harris-Foulkes estimate = -18944.96135307 Ry</div><div> estimated scf accuracy < 0.00504028 Ry</div><div><br></div><div> total magnetization = 2.35 Bohr mag/cell</div><div> absolute magnetization = 7.27 Bohr mag/cell</div><div><br></div><div> iteration # 26 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.09E-06, avg # of iterations = 6.6</div><div><br></div><div> negative rho (up, down): 2.089E-01 2.134E-01</div><div><br></div><div> total cpu time spent up to now is 1302.2 secs</div><div><br></div><div> total energy = -18944.96184928 Ry</div><div> Harris-Foulkes estimate = -18944.96251549 Ry</div><div> estimated scf accuracy < 0.00433690 Ry</div><div><br></div><div> total magnetization = 2.47 Bohr mag/cell</div><div> absolute magnetization = 7.15 Bohr mag/cell</div><div><br></div><div> iteration # 27 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 9.35E-07, avg # of iterations = 8.0</div><div><br></div><div> negative rho (up, down): 2.182E-01 2.230E-01</div><div><br></div><div> total cpu time spent up to now is 1400.9 secs</div><div><br></div><div> total energy = -18944.96239146 Ry</div><div> Harris-Foulkes estimate = -18944.96204909 Ry</div><div> estimated scf accuracy < 0.00241054 Ry</div><div><br></div><div> total magnetization = 2.61 Bohr mag/cell</div><div> absolute magnetization = 7.28 Bohr mag/cell</div><div><br></div><div> iteration # 28 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 5.20E-07, avg # of iterations = 2.0</div><div><br></div><div> negative rho (up, down): 2.325E-01 2.354E-01</div><div><br></div><div> total cpu time spent up to now is 1425.5 secs</div><div><br></div><div> total energy = -18944.96189327 Ry</div><div> Harris-Foulkes estimate = -18944.96243708 Ry</div><div> estimated scf accuracy < 0.00178136 Ry</div><div><br></div><div> total magnetization = 2.60 Bohr mag/cell</div><div> absolute magnetization = 7.29 Bohr mag/cell</div><div><br></div><div> iteration # 29 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 3.84E-07, avg # of iterations = 6.5</div><div><br></div><div> negative rho (up, down): 2.303E-01 2.341E-01</div><div><br></div><div> total cpu time spent up to now is 1489.4 secs</div><div><br></div><div> total energy = -18944.96277666 Ry</div><div> Harris-Foulkes estimate = -18944.96215048 Ry</div><div> estimated scf accuracy < 0.00110164 Ry</div><div><br></div><div> total magnetization = 2.58 Bohr mag/cell</div><div> absolute magnetization = 7.31 Bohr mag/cell</div><div><br></div><div> iteration # 30 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 2.37E-07, avg # of iterations = 1.0</div><div><br></div><div> negative rho (up, down): 2.211E-01 2.259E-01</div><div><br></div><div> total cpu time spent up to now is 1513.0 secs</div><div><br></div><div> total energy = -18944.96346348 Ry</div><div> Harris-Foulkes estimate = -18944.96280004 Ry</div><div> estimated scf accuracy < 0.00092054 Ry</div><div><br></div><div> total magnetization = 2.60 Bohr mag/cell</div><div> absolute magnetization = 7.24 Bohr mag/cell</div><div><br></div><div> iteration # 31 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.98E-07, avg # of iterations = 3.0</div><div><br></div><div> negative rho (up, down): 2.206E-01 2.264E-01</div><div><br></div><div> total cpu time spent up to now is 1549.5 secs</div><div><br></div><div> total energy = -18944.96362443 Ry</div><div> Harris-Foulkes estimate = -18944.96355383 Ry</div><div> estimated scf accuracy < 0.00045193 Ry</div><div><br></div><div> total magnetization = 2.65 Bohr mag/cell</div><div> absolute magnetization = 7.09 Bohr mag/cell</div><div><br></div><div> iteration # 32 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 9.74E-08, avg # of iterations = 4.5</div><div><br></div><div> negative rho (up, down): 2.152E-01 2.217E-01</div><div><br></div><div> total cpu time spent up to now is 1593.5 secs</div><div><br></div><div> total energy = -18944.96416364 Ry</div><div> Harris-Foulkes estimate = -18944.96367501 Ry</div><div> estimated scf accuracy < 0.00040495 Ry</div><div><br></div><div> total magnetization = 2.67 Bohr mag/cell</div><div> absolute magnetization = 6.96 Bohr mag/cell</div><div><br></div><div> iteration # 33 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 8.73E-08, avg # of iterations = 6.8</div><div><br></div><div> negative rho (up, down): 2.138E-01 2.205E-01</div><div><br></div><div> total cpu time spent up to now is 1648.9 secs</div><div><br></div><div> total energy = -18944.96448575 Ry</div><div> Harris-Foulkes estimate = -18944.96417624 Ry</div><div> estimated scf accuracy < 0.00027100 Ry</div><div><br></div><div> total magnetization = 2.68 Bohr mag/cell</div><div> absolute magnetization = 6.89 Bohr mag/cell</div><div><br></div><div> iteration # 34 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 5.84E-08, avg # of iterations = 2.0</div><div><br></div><div> negative rho (up, down): 2.033E-01 2.112E-01</div><div><br></div><div> total cpu time spent up to now is 1696.7 secs</div><div><br></div><div> total energy = -18944.96487901 Ry</div><div> Harris-Foulkes estimate = -18944.96449292 Ry</div><div> estimated scf accuracy < 0.00031445 Ry</div><div><br></div><div> total magnetization = 2.67 Bohr mag/cell</div><div> absolute magnetization = 6.86 Bohr mag/cell</div><div><br></div><div> iteration # 35 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 5.84E-08, avg # of iterations = 8.0</div><div><br></div><div> negative rho (up, down): 2.020E-01 2.110E-01</div><div><br></div><div> total cpu time spent up to now is 1774.7 secs</div><div><br></div><div> total energy = -18944.96530835 Ry</div><div> Harris-Foulkes estimate = -18944.96498255 Ry</div><div> estimated scf accuracy < 0.00009729 Ry</div><div><br></div><div> total magnetization = 2.71 Bohr mag/cell</div><div> absolute magnetization = 6.66 Bohr mag/cell</div><div><br></div><div> iteration # 36 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 2.10E-08, avg # of iterations = 2.0</div><div><br></div><div> negative rho (up, down): 2.009E-01 2.100E-01</div><div><br></div><div> total cpu time spent up to now is 1805.1 secs</div><div><br></div><div> total energy = -18944.96564392 Ry</div><div> Harris-Foulkes estimate = -18944.96531810 Ry</div><div> estimated scf accuracy < 0.00007330 Ry</div><div><br></div><div> total magnetization = 2.74 Bohr mag/cell</div><div> absolute magnetization = 6.62 Bohr mag/cell</div><div><br></div><div> iteration # 37 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.58E-08, avg # of iterations = 2.0</div><div><br></div><div> negative rho (up, down): 1.993E-01 2.088E-01</div><div><br></div><div> total cpu time spent up to now is 1834.8 secs</div><div><br></div><div> total energy = -18944.96591336 Ry</div><div> Harris-Foulkes estimate = -18944.96564525 Ry</div><div> estimated scf accuracy < 0.00006631 Ry</div><div><br></div><div> total magnetization = 2.74 Bohr mag/cell</div><div> absolute magnetization = 6.62 Bohr mag/cell</div><div><br></div><div> iteration # 38 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.43E-08, avg # of iterations = 2.0</div><div><br></div><div> negative rho (up, down): 1.993E-01 2.089E-01</div><div><br></div><div> total cpu time spent up to now is 1866.2 secs</div><div><br></div><div> total energy = -18944.96611477 Ry</div><div> Harris-Foulkes estimate = -18944.96591595 Ry</div><div> estimated scf accuracy < 0.00005930 Ry</div><div><br></div><div> total magnetization = 2.74 Bohr mag/cell</div><div> absolute magnetization = 6.59 Bohr mag/cell</div><div><br></div><div> iteration # 39 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.28E-08, avg # of iterations = 2.0</div><div><br></div><div> negative rho (up, down): 1.988E-01 2.086E-01</div><div><br></div><div> total cpu time spent up to now is 1896.9 secs</div><div><br></div><div> total energy = -18944.96630084 Ry</div><div> Harris-Foulkes estimate = -18944.96611831 Ry</div><div> estimated scf accuracy < 0.00005165 Ry</div><div><br></div><div> total magnetization = 2.74 Bohr mag/cell</div><div> absolute magnetization = 6.55 Bohr mag/cell</div><div><br></div><div> iteration # 40 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.11E-08, avg # of iterations = 1.4</div><div><br></div><div> negative rho (up, down): 1.961E-01 2.056E-01</div><div><br></div><div> total cpu time spent up to now is 1921.6 secs</div><div><br></div><div> total energy = -18944.96645284 Ry</div><div> Harris-Foulkes estimate = -18944.96630157 Ry</div><div> estimated scf accuracy < 0.00004719 Ry</div><div><br></div><div> total magnetization = 2.74 Bohr mag/cell</div><div> absolute magnetization = 6.54 Bohr mag/cell</div><div><br></div><div> iteration # 41 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.02E-08, avg # of iterations = 8.6</div><div><br></div><div> negative rho (up, down): 1.951E-01 2.050E-01</div><div><br></div><div> total cpu time spent up to now is 2030.8 secs</div><div><br></div><div> total energy = -18944.96659065 Ry</div><div> Harris-Foulkes estimate = -18944.96647302 Ry</div><div> estimated scf accuracy < 0.00002968 Ry</div><div><br></div><div> total magnetization = 2.73 Bohr mag/cell</div><div> absolute magnetization = 6.45 Bohr mag/cell</div><div><br></div><div> iteration # 42 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 6.40E-09, avg # of iterations = 4.5</div><div><br></div><div> negative rho (up, down): 1.939E-01 2.041E-01</div><div><br></div><div> total cpu time spent up to now is 2076.3 secs</div><div><br></div><div> total energy = -18944.96671432 Ry</div><div> Harris-Foulkes estimate = -18944.96659151 Ry</div><div> estimated scf accuracy < 0.00002490 Ry</div><div><br></div><div> total magnetization = 2.74 Bohr mag/cell</div><div> absolute magnetization = 6.44 Bohr mag/cell</div><div><br></div><div> iteration # 43 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 5.37E-09, avg # of iterations = 2.8</div><div><br></div><div> negative rho (up, down): 1.929E-01 2.032E-01</div><div><br></div><div> total cpu time spent up to now is 2109.6 secs</div><div><br></div><div> total energy = -18944.96681092 Ry</div><div> Harris-Foulkes estimate = -18944.96671761 Ry</div><div> estimated scf accuracy < 0.00001692 Ry</div><div><br></div><div> total magnetization = 2.74 Bohr mag/cell</div><div> absolute magnetization = 6.40 Bohr mag/cell</div><div><br></div><div> iteration # 44 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 3.65E-09, avg # of iterations = 3.1</div><div><br></div><div> negative rho (up, down): 1.925E-01 2.030E-01</div><div><br></div><div> total cpu time spent up to now is 2144.9 secs</div><div><br></div><div> total energy = -18944.96688947 Ry</div><div> Harris-Foulkes estimate = -18944.96681150 Ry</div><div> estimated scf accuracy < 0.00001070 Ry</div><div><br></div><div> total magnetization = 2.74 Bohr mag/cell</div><div> absolute magnetization = 6.40 Bohr mag/cell</div><div><br></div><div> iteration # 45 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 2.31E-09, avg # of iterations = 2.2</div><div><br></div><div> negative rho (up, down): 1.884E-01 1.998E-01</div><div> </div><div> Magnetic moment per site:</div><div> atom: 1 charge: 3.7101 magn: -0.0006 constr: 0.0000</div><div> atom: 2 charge: 3.6909 magn: 0.0010 constr: 0.0000</div><div> atom: 3 charge: 3.7010 magn: 0.0004 constr: 0.0000</div><div> atom: 4 charge: 3.6916 magn: 0.0019 constr: 0.0000</div><div> atom: 5 charge: 5.0097 magn: -0.0022 constr: 0.0000</div><div> atom: 6 charge: 4.9425 magn: -0.0124 constr: 0.0000</div><div> atom: 7 charge: 4.9434 magn: -0.0257 constr: 0.0000</div><div> atom: 8 charge: 4.9432 magn: -0.0268 constr: 0.0000</div><div> atom: 9 charge: 3.7010 magn: 0.0035 constr: 0.0000</div><div> atom: 10 charge: 3.6959 magn: 0.0037 constr: 0.0000</div><div> atom: 11 charge: 3.6814 magn: 0.0086 constr: 0.0000</div><div> atom: 12 charge: 3.6817 magn: 0.0089 constr: 0.0000</div><div> atom: 13 charge: 4.9431 magn: 0.0215 constr: 0.0000</div><div> atom: 14 charge: 4.9439 magn: 0.0212 constr: 0.0000</div><div> atom: 15 charge: 4.9436 magn: 0.0219 constr: 0.0000</div><div> atom: 16 charge: 4.9431 magn: 0.0201 constr: 0.0000</div><div> atom: 17 charge: 3.7865 magn: -0.0029 constr: 0.0000</div><div> atom: 18 charge: 3.7699 magn: 0.0004 constr: 0.0000</div><div> atom: 19 charge: 3.7689 magn: -0.0014 constr: 0.0000</div><div> atom: 20 charge: 3.7691 magn: -0.0003 constr: 0.0000</div><div> atom: 21 charge: 4.9479 magn: 0.0016 constr: 0.0000</div><div> atom: 22 charge: 4.9470 magn: 0.0022 constr: 0.0000</div><div> atom: 23 charge: 4.9471 magn: 0.0036 constr: 0.0000</div><div> atom: 24 charge: 4.9473 magn: 0.0028 constr: 0.0000</div><div> atom: 25 charge: 3.7531 magn: 0.0047 constr: 0.0000</div><div> atom: 26 charge: 3.7522 magn: 0.0023 constr: 0.0000</div><div> atom: 27 charge: 3.7523 magn: 0.0030 constr: 0.0000</div><div> atom: 28 charge: 3.7522 magn: 0.0030 constr: 0.0000</div><div> atom: 29 charge: 4.9462 magn: -0.0032 constr: 0.0000</div><div> atom: 30 charge: 4.9460 magn: -0.0028 constr: 0.0000</div><div> atom: 31 charge: 4.9463 magn: -0.0046 constr: 0.0000</div><div> atom: 32 charge: 4.9463 magn: -0.0045 constr: 0.0000</div><div> atom: 33 charge: 3.7242 magn: -0.0004 constr: 0.0000</div><div> atom: 34 charge: 3.7241 magn: 0.0007 constr: 0.0000</div><div> atom: 35 charge: 3.7243 magn: 0.0005 constr: 0.0000</div><div> atom: 36 charge: 3.7237 magn: 0.0027 constr: 0.0000</div><div> atom: 37 charge: 4.9419 magn: -0.0166 constr: 0.0000</div><div> atom: 38 charge: 4.9433 magn: -0.0344 constr: 0.0000</div><div> atom: 39 charge: 4.9430 magn: -0.0421 constr: 0.0000</div><div> atom: 40 charge: 4.9430 magn: -0.0417 constr: 0.0000</div><div> atom: 41 charge: 3.6959 magn: -0.0035 constr: 0.0000</div><div> atom: 42 charge: 3.6957 magn: -0.0035 constr: 0.0000</div><div> atom: 43 charge: 3.6951 magn: -0.0020 constr: 0.0000</div><div> atom: 44 charge: 3.6952 magn: -0.0016 constr: 0.0000</div><div> atom: 45 charge: 4.9372 magn: 0.1142 constr: 0.0000</div><div> atom: 46 charge: 4.9374 magn: 0.1134 constr: 0.0000</div><div> atom: 47 charge: 4.9378 magn: 0.1236 constr: 0.0000</div><div> atom: 48 charge: 4.9378 magn: 0.1232 constr: 0.0000</div><div> atom: 49 charge: 0.9395 magn: -0.0003 constr: 0.0000</div><div> atom: 50 charge: 0.4929 magn: -0.0002 constr: 0.0000</div><div> atom: 51 charge: 0.6146 magn: -0.0002 constr: 0.0000</div><div> atom: 52 charge: 0.6069 magn: -0.0000 constr: 0.0000</div><div> atom: 53 charge: 0.4919 magn: 0.0004 constr: 0.0000</div><div><br></div><div> total cpu time spent up to now is 2175.7 secs</div><div><br></div><div> End of self-consistent calculation</div><div><br></div><div> ------ SPIN UP ------------</div><div><br></div><div><br></div><div> k = 0.0000 0.0000 0.0000 ( 77119 PWs) bands (ev):</div><div><br></div><div> -72.3493 -72.2767 -72.2709 -72.2673 -72.2571 -72.2194 -72.2032 -72.1893</div><div> -72.1666 -72.1526 -72.1491 -72.1456 -72.1317 -71.9994 -71.9965 -71.9871</div><div> -71.9758 -71.9586 -71.9366 -71.9278 -71.9064 -71.8966 -71.8816 -71.8497</div><div> -37.6200 -37.0122 -36.8678 -36.8361 -36.8145 -36.7589 -36.7502 -36.7347</div><div> -36.7157 -36.7083 -36.6910 -36.6740 -36.6572 -36.6442 -36.6303 -36.6200</div><div> -36.6069 -36.5982 -36.5889 -36.5790 -36.5584 -36.5492 -36.5412 -36.5330</div><div> -36.4891 -36.4762 -36.4684 -36.4604 -36.4476 -36.4392 -36.4231 -36.4154</div><div> -36.4062 -36.4034 -36.3837 -36.3517 -36.3467 -36.3401 -36.3318 -36.3212</div><div> -36.3191 -36.3054 -36.2887 -36.2573 -36.2116 -36.2049 -36.1838 -36.1592</div><div> -36.1565 -36.1520 -36.1367 -36.1316 -36.1206 -36.1195 -36.1132 -36.1025</div><div> -36.1016 -36.0757 -36.0638 -36.0453 -36.0358 -36.0022 -35.9762 -35.9703</div><div> -35.9562 -35.9395 -35.9316 -35.9235 -35.9186 -35.8917 -35.8587 -35.8451</div><div> -15.0020 -14.2460 -13.9597 -13.7428 -13.5964 -13.4909 -13.4298 -13.4110</div><div> -13.3009 -13.1255 -13.0538 -12.9547 -12.8623 -12.8594 -12.7581 -12.6324</div><div> -12.5557 -12.5308 -12.4758 -12.3919 -12.3760 -12.2767 -12.1862 -11.9098</div><div> -11.8725 -8.7048 -6.3784 -6.1968 -5.9954 -5.9812 -5.7737 -5.6759</div><div> -5.4949 -5.3376 -5.1434 -5.0274 -4.9523 -4.8719 -4.7811 -4.7506</div><div> -4.6603 -4.6499 -4.5437 -4.3905 -4.2502 -4.2403 -4.1305 -4.0752</div><div> -3.9839 -3.9561 -3.8820 -3.7344 -3.7231 -3.5935 -3.4510 -3.4326</div><div> -3.3938 -3.3778 -3.3512 -3.2871 -3.2463 -3.2300 -3.2078 -3.1269</div><div> -3.0718 -2.9821 -2.9088 -2.8716 -2.8083 -2.7963 -2.6438 -2.5980</div><div> -2.5720 -2.5368 -2.5169 -2.4975 -2.3538 -2.2329 -2.1561 -2.0882</div><div> -2.0482 -2.0282 -2.0158 -1.8800 -1.8115 -1.7737 -1.7165 -1.7088</div><div> -1.6814 -1.4732 -1.3497 -1.2219 -1.0459 -1.0225 -0.9538 -0.8842</div><div> -0.8006 -0.7488 -0.6024 -0.4180 -0.3880 -0.2363 -0.1719 -0.0952</div><div> 0.1323 0.1576 0.1895 0.2554 0.3789 0.5058 1.0313 1.1089</div><div> 1.1448 1.2588 1.4949 1.5234 1.7554 1.7839 1.8954 1.9329</div><div> 2.0775 2.1251 2.1735 2.2351 2.2530 2.3602 2.5208 2.5579</div><div> 2.6369 2.7171 2.8134 2.8675 2.9196 2.9769 3.0060 3.0432</div><div> 3.1131 3.1689 3.1866 3.1981 3.3079 3.3202 3.3781 3.4511</div><div> 3.4537 3.4723 3.5358 3.6202 3.6409 3.7288 3.8183 3.8653</div><div> 4.0383 4.0524 4.0891 4.1309 4.1921 4.2226 4.2760 4.3160</div><div> 4.3534 4.4053 4.4967 4.6048 4.6409 4.6588 4.7598 4.7870</div><div> 4.7928 4.8851 4.9009 4.9322 4.9706 5.0376 5.0668 5.1491</div><div> 5.1674 5.2221 5.2445 5.2695 5.4447 5.4982 5.5185 5.5767</div><div> 5.6228 5.6875 5.7401 5.8050 5.8089 5.9621 6.0111 6.0272</div><div> 6.0402 6.0989 6.1342 6.2105 6.2520 6.2667 6.3920 6.4298</div><div> 6.5059 6.5749 6.5874 6.6342 6.6781 6.7144 6.8969 6.9432</div><div> 7.0456 7.1116 7.1461 7.1929 7.2640 7.3502 7.3907 7.3946</div><div> 7.5732 7.6118 7.7784 7.8110 7.8345 7.8668 8.0044 8.0237</div><div> 8.0658 8.2010 8.2111 8.2904 8.2988 8.3086 8.3971 8.4473</div><div> 8.4792 8.5143 8.5764 8.6219 8.6939 8.7504 8.7908 8.8494</div><div> 8.9484 8.9855 9.1015 9.1272 9.1471 9.1844 9.2446 9.2725</div><div> 9.3117 9.3635 9.3782 9.4652 9.5504 9.5755 9.6667 9.7147</div><div> 9.7300 9.8545 9.8963 9.9630 10.0268 10.0852 10.1231 10.2631</div><div> 10.3242 10.3863 10.4017 10.4155 10.4778 10.4822 10.5122 10.5311</div><div> 10.5649 10.5988 10.6243 10.7597 10.8355 10.8932 10.9073 10.9760</div><div> 11.0244 11.0823 11.1498 11.2265 11.3649 11.3825 11.4929 11.5860</div><div> 11.6116 11.7178 11.8268 11.8631 11.8833 11.9935 12.0123 12.0365</div><div> 12.0757 12.2019 12.2756 12.3596 12.4614 12.5765 12.6230 12.7079</div><div> 12.7499 12.8102 12.8493 12.8979 12.9678 13.0083 13.0460 13.0555</div><div> 13.0972 13.1586 13.2044 13.3074 13.3695 13.4367 13.4861 13.5791</div><div> 13.6150 13.6616 13.7440 13.7630 13.7920 13.8336 13.8445 13.8698</div><div> 13.9040 13.9169 13.9969 14.0191 14.0881 14.0968 14.1609 14.2124</div><div> 14.2710 14.2943 14.2995 14.4267 14.5312 14.5359 14.5795 14.6625</div><div> 14.7093 14.7956 14.8157 14.8625 14.8847 14.9091 14.9794 15.0015</div><div> 15.0307 15.0490 15.0574 15.1066 15.1460 15.2050 15.2898 15.3409</div><div> 15.3721 15.4245 15.4720 15.5589 15.5862 15.6240 15.6807 15.7689</div><div> 15.7969 15.8182 15.8512 15.8751 15.8967 15.9144 15.9296 15.9943</div><div> 16.0353 16.0885 16.1043 16.1162 16.1509 16.1913 16.2127 16.2401</div><div><br></div><div> k = 0.0000-0.4633 0.0000 ( 77098 PWs) bands (ev):</div><div><br></div><div> -72.3493 -72.2767 -72.2710 -72.2673 -72.2571 -72.2194 -72.2032 -72.1893</div><div> -72.1666 -72.1527 -72.1491 -72.1455 -72.1317 -71.9994 -71.9965 -71.9871</div><div> -71.9758 -71.9586 -71.9366 -71.9279 -71.9063 -71.8966 -71.8816 -71.8497</div><div> -37.6199 -37.0075 -36.8542 -36.8365 -36.8212 -36.7619 -36.7449 -36.7376</div><div> -36.7102 -36.7044 -36.6996 -36.6889 -36.6579 -36.6368 -36.6236 -36.6148</div><div> -36.6129 -36.6080 -36.5963 -36.5902 -36.5732 -36.5526 -36.5448 -36.5233</div><div> -36.4850 -36.4718 -36.4677 -36.4603 -36.4494 -36.4345 -36.4165 -36.4136</div><div> -36.4098 -36.3992 -36.3926 -36.3591 -36.3435 -36.3331 -36.3284 -36.3221</div><div> -36.3182 -36.2853 -36.2758 -36.2678 -36.2068 -36.2055 -36.1829 -36.1684</div><div> -36.1586 -36.1510 -36.1459 -36.1269 -36.1211 -36.1178 -36.1074 -36.1040</div><div> -36.0987 -36.0813 -36.0629 -36.0428 -36.0333 -35.9911 -35.9775 -35.9672</div><div> -35.9548 -35.9435 -35.9392 -35.9264 -35.9247 -35.8920 -35.8587 -35.8462</div><div> -14.7398 -14.5565 -13.9429 -13.5241 -13.5087 -13.4710 -13.4149 -13.3670</div><div> -13.1776 -13.1762 -13.1625 -13.1555 -13.0201 -12.9258 -12.7115 -12.6015</div><div> -12.5049 -12.4793 -12.4469 -12.3971 -12.3594 -12.2507 -12.1754 -12.1533</div><div> -12.0863 -8.7224 -6.2158 -5.9731 -5.5553 -5.4819 -5.4557 -5.4115</div><div> -5.3922 -5.2760 -5.2522 -5.2177 -4.9011 -4.8141 -4.7621 -4.6044</div><div> -4.5920 -4.5603 -4.5361 -4.4888 -4.4692 -4.3909 -4.2160 -4.1713</div><div> -3.8635 -3.8368 -3.7834 -3.6845 -3.6004 -3.5504 -3.4991 -3.4932</div><div> -3.4555 -3.3463 -3.2515 -3.2359 -3.2097 -3.1697 -3.1584 -3.1493</div><div> -3.0200 -2.9361 -2.8821 -2.8474 -2.8204 -2.8077 -2.7832 -2.7131</div><div> -2.7007 -2.6556 -2.6279 -2.5017 -2.4417 -2.4001 -2.3412 -2.3179</div><div> -2.2551 -2.2484 -1.9478 -1.8691 -1.7814 -1.7278 -1.7177 -1.7045</div><div> -1.7027 -1.6162 -1.5868 -1.5242 -1.3650 -1.2209 -1.2084 -1.1176</div><div> -0.8586 -0.7907 -0.7667 -0.6631 -0.1555 -0.1211 -0.0859 -0.0535</div><div> 0.3230 0.4073 0.4207 0.4309 0.4432 0.4675 0.5326 0.5765</div><div> 0.6059 0.6891 1.1991 1.2545 1.5430 1.6259 1.9166 1.9306</div><div> 2.0425 2.0487 2.0700 2.1411 2.3835 2.3842 2.4979 2.5421</div><div> 2.5968 2.6450 2.6737 2.7226 2.8543 2.8716 2.9663 3.0280</div><div> 3.1291 3.1783 3.1975 3.2610 3.2865 3.3337 3.3714 3.5183</div><div> 3.5387 3.5810 3.6135 3.6832 3.7037 3.8143 3.8551 3.9319</div><div> 4.0466 4.0592 4.0828 4.1539 4.1732 4.2232 4.3165 4.3638</div><div> 4.4415 4.4896 4.5324 4.6223 4.6281 4.7035 4.8970 4.9207</div><div> 5.0803 5.1062 5.1215 5.1349 5.2463 5.2822 5.3086 5.3983</div><div> 5.4271 5.4541 5.5504 5.6616 5.7114 5.7575 5.8239 5.8883</div><div> 5.9432 6.1151 6.1597 6.1972 6.2190 6.2566 6.2838 6.3024</div><div> 6.3495 6.4038 6.5807 6.6084 6.6363 6.6954 6.7356 6.7461</div><div> 6.7909 6.8179 6.8264 6.9627 6.9938 7.0051 7.0852 7.1339</div><div> 7.1444 7.2117 7.2587 7.2874 7.3000 7.3274 7.3538 7.3905</div><div> 7.3972 7.4318 7.4830 7.5038 7.5340 7.6307 7.6642 7.6833</div><div> 7.7433 7.7745 7.7752 7.8911 8.0665 8.0869 8.1000 8.1166</div><div> 8.1995 8.2666 8.3191 8.4140 8.4833 8.5203 8.5596 8.5755</div><div> 8.7060 8.7322 8.9087 9.0395 9.0491 9.0949 9.1384 9.1794</div><div> 9.2476 9.3642 9.4315 9.4508 9.4836 9.6126 9.6515 9.7086</div><div> 9.7775 9.8306 9.8807 9.8914 9.9623 10.0148 10.0669 10.1381</div><div> 10.1899 10.3016 10.3328 10.3545 10.4714 10.5179 10.6025 10.6190</div><div> 10.6761 10.7114 10.7357 10.7728 10.9058 10.9614 11.0152 11.0530</div><div> 11.1531 11.1678 11.2473 11.2871 11.3551 11.3866 11.4420 11.4683</div><div> 11.4799 11.6156 11.6696 11.6840 11.7616 11.8981 11.9321 11.9916</div><div> 12.0303 12.1523 12.3376 12.3525 12.3730 12.4227 12.5289 12.5974</div><div> 12.6266 12.6615 12.7104 12.7480 12.7595 12.8042 12.8583 12.8750</div><div> 12.9190 12.9997 13.0407 13.0928 13.1540 13.2395 13.2740 13.2945</div><div> 13.3075 13.3645 13.4370 13.4711 13.5333 13.5511 13.6006 13.6305</div><div> 13.6861 13.8143 13.8631 13.9408 13.9834 14.0790 14.1525 14.1741</div><div> 14.1888 14.2575 14.3037 14.3301 14.3645 14.3900 14.4069 14.4118</div><div> 14.5048 14.5427 14.6029 14.8033 14.8478 14.8655 14.8908 14.9815</div><div> 15.0230 15.0387 15.1417 15.1750 15.2294 15.3244 15.3402 15.4062</div><div> 15.4316 15.4664 15.5081 15.5216 15.5869 15.6366 15.6705 15.7148</div><div> 15.7173 15.7270 15.7576 15.7796 15.8305 15.8518 15.8887 15.8933</div><div> 15.9048 15.9343 15.9606 15.9837 15.9984 16.1689 16.1902 16.2685</div><div><br></div><div> k =-0.5000 0.0000 0.0000 ( 77192 PWs) bands (ev):</div><div><br></div><div> -72.3493 -72.2775 -72.2683 -72.2666 -72.2609 -72.2169 -72.2045 -72.1888</div><div> -72.1676 -72.1510 -72.1508 -72.1451 -72.1318 -71.9993 -71.9944 -71.9898</div><div> -71.9761 -71.9582 -71.9360 -71.9276 -71.9065 -71.8962 -71.8819 -71.8498</div><div> -37.6200 -37.0042 -36.8454 -36.8268 -36.8080 -36.8053 -36.7452 -36.7296</div><div> -36.7146 -36.7045 -36.6900 -36.6684 -36.6651 -36.6494 -36.6418 -36.6336</div><div> -36.6236 -36.5956 -36.5912 -36.5654 -36.5589 -36.5423 -36.5341 -36.5182</div><div> -36.4916 -36.4816 -36.4772 -36.4676 -36.4590 -36.4437 -36.4286 -36.4260</div><div> -36.4211 -36.3972 -36.3730 -36.3594 -36.3404 -36.3310 -36.3259 -36.3171</div><div> -36.3159 -36.2904 -36.2858 -36.2584 -36.2127 -36.1858 -36.1751 -36.1712</div><div> -36.1612 -36.1575 -36.1433 -36.1244 -36.1218 -36.1104 -36.1069 -36.1017</div><div> -36.0836 -36.0685 -36.0481 -36.0390 -36.0345 -36.0207 -35.9977 -35.9937</div><div> -35.9667 -35.9588 -35.9262 -35.9206 -35.9018 -35.8681 -35.8632 -35.8579</div><div> -14.6520 -14.4639 -13.9565 -13.7170 -13.5319 -13.3916 -13.3798 -13.2973</div><div> -13.1426 -13.1004 -13.0965 -13.0916 -12.8743 -12.8336 -12.7904 -12.7357</div><div> -12.6678 -12.5565 -12.5432 -12.4576 -12.4401 -12.3483 -12.2346 -12.0947</div><div> -12.0585 -8.7254 -6.4061 -6.2330 -6.0584 -5.8040 -5.4971 -5.4397</div><div> -5.3951 -5.3287 -5.1562 -5.0518 -4.9466 -4.8706 -4.8410 -4.8207</div><div> -4.6081 -4.5347 -4.3959 -4.3778 -4.3162 -4.2909 -4.2780 -4.0594</div><div> -3.9557 -3.8516 -3.7749 -3.7734 -3.5307 -3.4871 -3.4064 -3.3883</div><div> -3.3662 -3.3031 -3.2449 -3.1531 -2.9833 -2.9481 -2.8968 -2.8334</div><div> -2.8211 -2.8043 -2.6822 -2.6786 -2.6609 -2.6517 -2.6053 -2.5677</div><div> -2.5201 -2.4622 -2.3874 -2.3665 -2.2972 -2.2709 -2.2169 -2.1734</div><div> -2.0448 -2.0203 -1.9832 -1.9549 -1.8926 -1.8328 -1.8125 -1.7618</div><div> -1.7392 -1.6581 -1.5666 -1.4969 -1.3888 -1.3206 -1.2353 -1.1348</div><div> -1.0236 -0.9850 -0.8845 -0.8219 -0.4081 -0.2240 0.2528 0.2621</div><div> 0.5469 0.5829 0.6107 0.6849 0.8081 0.8400 0.8515 0.8685</div><div> 0.9487 0.9569 1.1028 1.1634 1.3504 1.3647 1.3652 1.4259</div><div> 1.6261 1.7671 1.7848 1.8174 2.0319 2.0545 2.1910 2.2096</div><div> 2.2376 2.3617 2.3885 2.4689 2.7076 2.7636 2.8136 2.8534</div><div> 2.8697 2.9284 2.9654 2.9775 3.0431 3.1999 3.3683 3.4089</div><div> 3.4598 3.5868 3.6672 3.6923 3.7870 3.8194 3.8293 3.8591</div><div> 3.8909 3.9373 3.9496 3.9977 4.1153 4.1778 4.2297 4.3025</div><div> 4.5150 4.5617 4.6385 4.7439 4.7911 4.9276 4.9661 5.0031</div><div> 5.0368 5.0810 5.1093 5.1170 5.1705 5.1824 5.2267 5.3426</div><div> 5.3556 5.4362 5.5295 5.5333 5.5875 5.6004 5.6394 5.7143</div><div> 5.7648 5.8644 5.8695 5.9350 6.0061 6.0623 6.1066 6.1167</div><div> 6.1231 6.2691 6.3121 6.3764 6.4111 6.4544 6.5179 6.5329</div><div> 6.5436 6.5483 6.6397 6.8305 6.8451 6.8673 6.9066 7.0368</div><div> 7.1156 7.1299 7.1478 7.2807 7.3069 7.3318 7.3406 7.3541</div><div> 7.3839 7.5062 7.5442 7.6534 7.7380 7.8872 7.8984 7.9819</div><div> 8.0690 8.0917 8.1089 8.1342 8.2443 8.3352 8.4439 8.4677</div><div> 8.4910 8.5856 8.6112 8.6850 8.7309 8.7896 8.8210 8.8406</div><div> 8.8784 8.9499 8.9539 9.0441 9.2013 9.2155 9.2654 9.2914</div><div> 9.3607 9.4085 9.4767 9.5209 9.6123 9.7318 9.7781 9.7995</div><div> 9.9082 9.9545 9.9712 9.9882 10.0198 10.1259 10.2150 10.2298</div><div> 10.3225 10.3356 10.3846 10.4105 10.4775 10.5632 10.7443 10.9884</div><div> 11.0069 11.0438 11.0605 11.1211 11.1542 11.1609 11.2040 11.2585</div><div> 11.3026 11.3199 11.4147 11.4390 11.4590 11.5966 11.7254 11.8074</div><div> 11.8271 11.8794 11.9524 11.9738 12.1467 12.1789 12.1887 12.2225</div><div> 12.2835 12.3492 12.3682 12.4706 12.5951 12.6562 12.6759 12.7797</div><div> 12.8229 12.8967 12.9880 13.0028 13.0117 13.0550 13.0683 13.1211</div><div> 13.1312 13.1719 13.1912 13.2394 13.2800 13.2926 13.3281 13.3862</div><div> 13.3905 13.4368 13.4559 13.4927 13.5512 13.6043 13.6106 13.6548</div><div> 13.7265 13.7844 13.8698 13.9302 13.9481 14.0090 14.0485 14.0768</div><div> 14.0866 14.0980 14.1535 14.1942 14.2878 14.3160 14.3576 14.3971</div><div> 14.4278 14.4342 14.4637 14.5111 14.5268 14.5527 14.6253 14.6984</div><div> 14.7115 14.7384 14.7952 14.8374 14.8568 14.8937 14.9462 14.9807</div><div> 15.0641 15.1325 15.2099 15.2401 15.2943 15.3069 15.3420 15.3922</div><div> 15.4567 15.5044 15.5380 15.5570 15.6058 15.6446 15.7627 15.8024</div><div> 15.8644 15.8720 15.9082 15.9455 16.0052 16.0316 16.0409 16.0854</div><div><br></div><div> k =-0.5000-0.4633 0.0000 ( 77068 PWs) bands (ev):</div><div><br></div><div> -72.3493 -72.2774 -72.2685 -72.2665 -72.2609 -72.2169 -72.2045 -72.1887</div><div> -72.1676 -72.1511 -72.1508 -72.1451 -72.1317 -71.9993 -71.9944 -71.9898</div><div> -71.9761 -71.9582 -71.9360 -71.9276 -71.9064 -71.8962 -71.8820 -71.8498</div><div> -37.6199 -37.0053 -36.8422 -36.8409 -36.8141 -36.7924 -36.7418 -36.7290</div><div> -36.7091 -36.7030 -36.6819 -36.6583 -36.6569 -36.6546 -36.6473 -36.6405</div><div> -36.6282 -36.6067 -36.5900 -36.5685 -36.5636 -36.5424 -36.5313 -36.5113</div><div> -36.4960 -36.4873 -36.4751 -36.4653 -36.4560 -36.4401 -36.4353 -36.4281</div><div> -36.4196 -36.4020 -36.3701 -36.3488 -36.3373 -36.3328 -36.3217 -36.3129</div><div> -36.3093 -36.3029 -36.2911 -36.2508 -36.2094 -36.1842 -36.1804 -36.1728</div><div> -36.1537 -36.1449 -36.1422 -36.1321 -36.1270 -36.1214 -36.1176 -36.1083</div><div> -36.0813 -36.0634 -36.0516 -36.0406 -36.0336 -36.0177 -36.0043 -35.9975</div><div> -35.9633 -35.9555 -35.9256 -35.9193 -35.8979 -35.8665 -35.8614 -35.8568</div><div> -14.4908 -14.1530 -14.1293 -14.1277 -13.5205 -13.2289 -13.2201 -13.2068</div><div> -13.1757 -13.0980 -13.0293 -13.0201 -12.8901 -12.8492 -12.8465 -12.8374</div><div> -12.7316 -12.6351 -12.5969 -12.5892 -12.3861 -12.2783 -12.2636 -12.2490</div><div> -12.2035 -8.7419 -6.2117 -5.9399 -5.6717 -5.6643 -5.6128 -5.4682</div><div> -4.9787 -4.9750 -4.9497 -4.8701 -4.7375 -4.6864 -4.6485 -4.6259</div><div> -4.5077 -4.4924 -4.4886 -4.4290 -4.2674 -4.2127 -4.1960 -4.0710</div><div> -3.9375 -3.9121 -3.9046 -3.8338 -3.7089 -3.6853 -3.6474 -3.6292</div><div> -3.5037 -3.4567 -3.4370 -3.3287 -3.1874 -3.1529 -3.1434 -3.0618</div><div> -2.8156 -2.7576 -2.7534 -2.6562 -2.5494 -2.5384 -2.5336 -2.5101</div><div> -2.3818 -2.3691 -2.3616 -2.3232 -2.2576 -2.2040 -2.1863 -2.1692</div><div> -2.1132 -2.0676 -2.0608 -2.0243 -2.0079 -1.9844 -1.8876 -1.7606</div><div> -1.6433 -1.6293 -1.6198 -1.5911 -1.3901 -1.3661 -1.3326 -1.2703</div><div> -1.1100 -1.1011 -1.0633 -0.8912 0.0407 0.0508 0.0722 0.1117</div><div> 0.1558 0.2316 0.2452 0.2736 0.6760 0.6850 0.7191 0.7562</div><div> 0.8122 0.9209 0.9426 1.0218 1.2164 1.2692 1.2876 1.3555</div><div> 1.5422 1.5890 1.6073 1.6195 1.8271 1.9431 1.9671 2.0089</div><div> 2.2057 2.2189 2.2481 2.2824 2.5089 2.5457 2.5578 2.6020</div><div> 2.9210 2.9393 2.9528 2.9902 3.1247 3.1549 3.2268 3.3247</div><div> 3.6606 3.7075 3.7103 3.7329 3.7897 3.8823 3.8976 4.0530</div><div> 4.4052 4.4564 4.4809 4.5515 4.6390 4.7038 4.7161 4.7921</div><div> 4.8808 4.9548 4.9739 4.9793 5.0196 5.1436 5.1728 5.2110</div><div> 5.2414 5.2641 5.2929 5.4087 5.4208 5.4309 5.4603 5.4694</div><div> 5.6308 5.6571 5.6621 5.6749 5.7038 5.7141 5.7255 5.8805</div><div> 5.9353 5.9775 5.9887 6.1915 6.2060 6.2264 6.2757 6.5060</div><div> 6.5509 6.5627 6.5767 6.5909 6.6318 6.6718 6.7241 6.7305</div><div> 6.7675 6.7994 6.8163 6.8595 6.9563 6.9877 6.9993 7.0668</div><div> 7.0966 7.1137 7.1532 7.2511 7.3586 7.3641 7.3709 7.4155</div><div> 7.4421 7.4508 7.4763 7.5553 7.6388 7.6466 7.7110 7.8238</div><div> 7.8616 7.8707 7.8905 7.8970 7.9344 7.9393 7.9478 8.0668</div><div> 8.1055 8.1116 8.1308 8.2616 8.3206 8.3943 8.3978 8.4425</div><div> 8.6959 8.7093 8.7420 8.7489 8.8191 8.8532 8.8946 9.0747</div><div> 9.3780 9.4399 9.4776 9.5748 9.5938 9.7639 9.8434 9.8947</div><div> 10.0219 10.0603 10.1101 10.1496 10.2040 10.3408 10.3930 10.4513</div><div> 10.4664 10.4877 10.5146 10.5383 10.6040 10.6194 10.6807 10.8158</div><div> 11.0449 11.0700 11.0811 11.1178 11.1357 11.1659 11.1745 11.3234</div><div> 11.4273 11.5266 11.5516 11.5625 11.5884 11.6756 11.6877 11.7068</div><div> 11.7415 11.8840 11.9044 11.9163 11.9774 11.9903 12.0337 12.0457</div><div> 12.0530 12.0809 12.1536 12.2102 12.2371 12.2690 12.2891 12.3282</div><div> 12.4724 12.4955 12.5462 12.5869 12.6039 12.6605 12.7657 12.8203</div><div> 12.8252 12.9111 12.9229 12.9493 13.0233 13.0898 13.1478 13.1777</div><div> 13.2111 13.2469 13.2950 13.3427 13.3807 13.4199 13.4781 13.5400</div><div> 13.6619 13.6964 13.7419 13.8058 13.8627 13.9030 13.9652 13.9917</div><div> 14.0221 14.0657 14.1038 14.1162 14.1853 14.2428 14.2748 14.3726</div><div> 14.4518 14.5020 14.5158 14.6164 14.6737 14.6997 14.7852 14.8128</div><div> 14.8444 14.8988 14.9485 15.0229 15.0628 15.1233 15.2131 15.2545</div><div> 15.2570 15.3178 15.3382 15.3691 15.3836 15.3950 15.4207 15.4480</div><div> 15.5408 15.6139 15.6617 15.7710 15.7767 15.7968 15.9086 15.9182</div><div> 15.9479 15.9987 16.0550 16.0845 16.1125 16.1388 16.1495 16.2046</div><div><br></div><div> ------ SPIN DOWN ----------</div><div><br></div><div><br></div><div> k = 0.0000 0.0000 0.0000 ( 77119 PWs) bands (ev):</div><div><br></div><div> -72.3797 -72.2959 -72.2786 -72.2248 -72.2142 -72.2097 -72.2052 -72.1993</div><div> -72.1363 -72.1037 -72.0940 -72.0785 -71.9913 -71.9736 -71.9524 -71.9430</div><div> -71.9040 -71.8887 -71.8871 -71.8753 -71.8611 -71.8465 -71.8333 -71.8312</div><div> -37.6274 -37.0069 -36.8668 -36.8286 -36.8104 -36.7587 -36.7535 -36.7295</div><div> -36.7132 -36.6972 -36.6652 -36.6509 -36.6483 -36.6394 -36.6289 -36.6166</div><div> -36.5974 -36.5764 -36.5732 -36.5585 -36.5493 -36.5325 -36.5010 -36.4868</div><div> -36.4690 -36.4583 -36.4479 -36.4338 -36.4209 -36.4060 -36.3978 -36.3878</div><div> -36.3591 -36.3340 -36.3124 -36.2556 -36.2509 -36.2449 -36.2318 -36.2199</div><div> -36.2127 -36.2000 -36.1897 -36.1830 -36.1672 -36.1350 -36.1273 -36.0977</div><div> -36.0875 -36.0711 -36.0517 -36.0402 -36.0330 -36.0203 -36.0181 -36.0143</div><div> -35.9924 -35.9907 -35.9805 -35.9687 -35.9588 -35.9434 -35.9178 -35.9085</div><div> -35.9010 -35.8973 -35.8907 -35.8700 -35.8242 -35.8025 -35.7766 -35.7696</div><div> -14.9990 -14.2458 -13.9579 -13.7444 -13.5954 -13.4843 -13.4143 -13.4029</div><div> -13.3062 -13.1204 -13.0487 -12.9521 -12.8607 -12.8457 -12.7561 -12.6229</div><div> -12.5502 -12.5249 -12.4656 -12.3856 -12.3670 -12.2727 -12.1852 -11.9022</div><div> -11.8646 -8.7077 -6.3769 -6.1926 -5.9919 -5.9633 -5.7734 -5.6750</div><div> -5.4931 -5.3311 -5.1185 -5.0311 -4.9122 -4.8336 -4.7891 -4.7436</div><div> -4.6397 -4.6342 -4.5384 -4.3748 -4.2525 -4.2275 -4.1396 -4.0289</div><div> -3.9780 -3.9159 -3.8651 -3.7326 -3.7073 -3.6051 -3.4349 -3.4076</div><div> -3.3844 -3.3522 -3.3221 -3.2719 -3.2379 -3.2056 -3.1812 -3.1437</div><div> -3.0686 -2.9568 -2.8227 -2.8154 -2.7861 -2.7838 -2.6320 -2.5907</div><div> -2.5616 -2.5279 -2.5042 -2.4682 -2.3458 -2.2287 -2.1185 -2.0499</div><div> -2.0335 -2.0194 -1.9916 -1.8727 -1.7821 -1.7202 -1.6850 -1.6715</div><div> -1.6296 -1.4476 -1.3031 -1.2156 -1.0423 -0.9784 -0.9291 -0.8785</div><div> -0.7874 -0.7368 -0.5868 -0.4266 -0.3953 -0.2354 -0.1392 -0.0905</div><div> 0.1282 0.1952 0.2155 0.3679 0.4363 0.5094 1.0772 1.1529</div><div> 1.2116 1.2917 1.5443 1.5634 1.7630 1.8016 1.9706 2.0091</div><div> 2.1237 2.2689 2.3199 2.3301 2.4318 2.5087 2.6946 2.7913</div><div> 2.7992 2.8269 2.8608 2.8937 2.9693 3.0568 3.1671 3.1854</div><div> 3.2422 3.3131 3.3494 3.4134 3.4604 3.4843 3.5420 3.5772</div><div> 3.6161 3.6820 3.7331 3.8331 3.8851 3.9202 3.9285 3.9546</div><div> 4.1650 4.1892 4.1941 4.2885 4.3028 4.3232 4.3462 4.4165</div><div> 4.4475 4.5135 4.5653 4.5919 4.6349 4.6932 4.7581 4.7832</div><div> 4.8115 4.9120 4.9413 4.9721 5.0180 5.0810 5.0875 5.1691</div><div> 5.2375 5.2457 5.3372 5.3548 5.4782 5.5541 5.5897 5.6318</div><div> 5.6501 5.6874 5.7493 5.8310 5.8526 5.9752 6.0089 6.0147</div><div> 6.0906 6.1330 6.2274 6.2376 6.3144 6.3338 6.4191 6.5066</div><div> 6.5842 6.5968 6.6236 6.6839 6.7132 6.7606 6.9474 7.0001</div><div> 7.0802 7.1779 7.2244 7.2850 7.3606 7.3806 7.4061 7.4145</div><div> 7.5789 7.6452 7.8066 7.8480 7.8858 7.9005 8.0099 8.1411</div><div> 8.2405 8.2723 8.2787 8.3056 8.3291 8.3479 8.4187 8.4932</div><div> 8.5318 8.5598 8.6043 8.6587 8.7483 8.7680 8.7798 8.8671</div><div> 8.9886 9.0112 9.1280 9.1656 9.2020 9.2366 9.2808 9.3099</div><div> 9.3604 9.3803 9.4038 9.5466 9.6015 9.7036 9.7172 9.7572</div><div> 9.8189 9.8875 9.9988 10.0325 10.0750 10.1169 10.1592 10.2931</div><div> 10.3542 10.4042 10.4229 10.4409 10.5060 10.5211 10.5417 10.5739</div><div> 10.6151 10.6432 10.6525 10.7961 10.8694 10.9151 10.9668 11.0188</div><div> 11.0472 11.1226 11.1963 11.2536 11.3826 11.4764 11.5312 11.5998</div><div> 11.6622 11.7477 11.8471 11.8927 11.9693 12.0084 12.0284 12.0637</div><div> 12.1178 12.2826 12.3235 12.4479 12.4877 12.6134 12.6418 12.7254</div><div> 12.8068 12.8647 12.8880 12.9653 13.0026 13.0791 13.0973 13.1353</div><div> 13.1987 13.2334 13.2838 13.3763 13.4399 13.4821 13.5729 13.6255</div><div> 13.6584 13.6914 13.7726 13.8179 13.8515 13.8775 13.9041 13.9371</div><div> 13.9643 13.9875 14.0365 14.0715 14.1338 14.1491 14.1783 14.2983</div><div> 14.3527 14.3701 14.4669 14.5445 14.5675 14.6003 14.7027 14.7145</div><div> 14.7722 14.8432 14.8639 14.9006 14.9419 14.9583 15.0267 15.0392</div><div> 15.0683 15.0891 15.0969 15.1721 15.2109 15.2351 15.3684 15.3925</div><div> 15.4002 15.4397 15.5284 15.5809 15.6156 15.6601 15.7469 15.8133</div><div> 15.8508 15.8796 15.9147 15.9188 15.9474 15.9549 15.9664 16.0429</div><div> 16.0678 16.1325 16.1414 16.1554 16.1938 16.2315 16.2538 16.2794</div><div><br></div><div> k = 0.0000-0.4633 0.0000 ( 77098 PWs) bands (ev):</div><div><br></div><div> -72.3797 -72.2959 -72.2786 -72.2248 -72.2142 -72.2097 -72.2052 -72.1992</div><div> -72.1363 -72.1037 -72.0940 -72.0785 -71.9913 -71.9736 -71.9524 -71.9430</div><div> -71.9040 -71.8887 -71.8871 -71.8753 -71.8611 -71.8465 -71.8333 -71.8312</div><div> -37.6274 -37.0021 -36.8570 -36.8291 -36.8130 -36.7599 -36.7446 -36.7350</div><div> -36.7136 -36.6940 -36.6913 -36.6643 -36.6486 -36.6378 -36.6227 -36.6194</div><div> -36.5867 -36.5848 -36.5731 -36.5703 -36.5407 -36.5310 -36.4949 -36.4845</div><div> -36.4725 -36.4553 -36.4463 -36.4336 -36.4262 -36.4018 -36.3865 -36.3747</div><div> -36.3641 -36.3493 -36.3198 -36.2550 -36.2461 -36.2426 -36.2269 -36.2198</div><div> -36.2173 -36.2025 -36.1965 -36.1832 -36.1697 -36.1433 -36.1056 -36.1042</div><div> -36.0689 -36.0568 -36.0502 -36.0403 -36.0357 -36.0281 -36.0157 -36.0126</div><div> -35.9964 -35.9917 -35.9762 -35.9639 -35.9584 -35.9358 -35.9192 -35.9185</div><div> -35.9147 -35.8993 -35.8916 -35.8730 -35.8240 -35.8020 -35.7768 -35.7693</div><div> -14.7373 -14.5541 -13.9410 -13.5215 -13.5077 -13.4804 -13.4140 -13.3610</div><div> -13.1701 -13.1617 -13.1508 -13.1468 -13.0162 -12.9175 -12.7103 -12.6002</div><div> -12.4966 -12.4708 -12.4396 -12.3931 -12.3558 -12.2450 -12.1676 -12.1402</div><div> -12.0823 -8.7254 -6.2163 -5.9698 -5.5451 -5.4583 -5.4496 -5.4073</div><div> -5.3785 -5.2721 -5.2501 -5.2115 -4.9116 -4.8010 -4.7557 -4.6043</div><div> -4.5847 -4.5313 -4.5020 -4.4752 -4.4502 -4.3704 -4.1842 -4.1511</div><div> -3.8457 -3.8222 -3.8049 -3.6822 -3.5641 -3.5155 -3.4900 -3.4828</div><div> -3.4587 -3.3497 -3.2283 -3.2099 -3.2040 -3.1563 -3.1303 -3.1224</div><div> -2.9977 -2.9065 -2.8711 -2.8382 -2.8084 -2.7939 -2.7616 -2.7028</div><div> -2.6981 -2.5947 -2.5676 -2.4709 -2.4115 -2.3935 -2.3270 -2.3022</div><div> -2.2403 -2.2283 -1.9460 -1.8525 -1.7255 -1.6949 -1.6785 -1.6707</div><div> -1.6589 -1.5880 -1.5631 -1.4949 -1.3495 -1.2028 -1.1878 -1.0932</div><div> -0.8589 -0.7722 -0.7433 -0.6370 -0.1614 -0.1408 -0.0771 -0.0383</div><div> 0.3465 0.4316 0.4445 0.4758 0.5050 0.5153 0.5612 0.6251</div><div> 0.6264 0.7120 1.2353 1.2858 1.6650 1.7593 2.0161 2.0320</div><div> 2.0752 2.1133 2.1439 2.2183 2.5001 2.5102 2.5690 2.6552</div><div> 2.8107 2.8263 2.8295 2.8334 2.8677 3.0700 3.1398 3.1909</div><div> 3.2766 3.3301 3.3979 3.4305 3.4737 3.5873 3.6179 3.6602</div><div> 3.6961 3.7504 3.8330 3.8556 3.8793 3.9280 3.9477 4.0317</div><div> 4.0714 4.1725 4.1866 4.2323 4.2490 4.2984 4.4101 4.4485</div><div> 4.4974 4.5347 4.6502 4.6527 4.7072 4.7569 4.9166 4.9698</div><div> 5.1582 5.1830 5.1896 5.2100 5.2323 5.3452 5.3819 5.4900</div><div> 5.5464 5.5612 5.5726 5.6471 5.6948 5.7477 5.8458 5.9077</div><div> 5.9681 6.1396 6.1648 6.2057 6.2579 6.2625 6.3214 6.3540</div><div> 6.3828 6.4415 6.6310 6.6580 6.6910 6.7126 6.7333 6.8059</div><div> 6.8473 6.8536 6.8615 6.9972 7.0195 7.0376 7.1603 7.1766</div><div> 7.2044 7.2468 7.2686 7.2915 7.3101 7.3570 7.3894 7.4096</div><div> 7.4596 7.4833 7.4899 7.5337 7.5402 7.6632 7.6786 7.6936</div><div> 7.8060 7.8904 7.9089 7.9476 8.0800 8.1390 8.1981 8.2875</div><div> 8.3034 8.3434 8.3737 8.4621 8.4846 8.5219 8.6002 8.6157</div><div> 8.7448 8.7782 8.9178 9.0724 9.0861 9.1075 9.1463 9.2451</div><div> 9.3301 9.4091 9.5053 9.5184 9.5417 9.6387 9.7344 9.7692</div><div> 9.7952 9.8644 9.9343 9.9483 9.9870 10.0638 10.0928 10.2400</div><div> 10.2983 10.3040 10.3389 10.3739 10.5396 10.5564 10.6318 10.6487</div><div> 10.7121 10.7584 10.7838 10.8146 10.9701 11.0412 11.0812 11.1685</div><div> 11.1979 11.2375 11.2586 11.2920 11.3792 11.4140 11.4648 11.5122</div><div> 11.5316 11.6514 11.7117 11.7338 11.7950 11.9302 11.9606 12.0131</div><div> 12.0779 12.1459 12.3657 12.3818 12.4360 12.4550 12.5553 12.6419</div><div> 12.6807 12.7077 12.7304 12.7714 12.8290 12.8462 12.8752 12.9382</div><div> 12.9648 13.0554 13.1064 13.1412 13.2253 13.3030 13.3183 13.3619</div><div> 13.4028 13.4529 13.5232 13.5666 13.6005 13.6333 13.6468 13.6921</div><div> 13.7464 13.8356 13.9186 13.9681 14.0376 14.1166 14.1958 14.2251</div><div> 14.2519 14.3082 14.3419 14.3618 14.3832 14.4200 14.4532 14.4761</div><div> 14.5267 14.5811 14.6292 14.8851 14.9430 14.9739 14.9862 15.0315</div><div> 15.0821 15.1019 15.1937 15.2215 15.2625 15.3506 15.3698 15.4387</div><div> 15.4526 15.4888 15.5444 15.5573 15.6134 15.6812 15.7166 15.7452</div><div> 15.7528 15.7748 15.8204 15.8311 15.8706 15.9149 15.9354 15.9483</div><div> 15.9610 15.9748 15.9961 16.0355 16.0653 16.2135 16.2251 16.3098</div><div><br></div><div> k =-0.5000 0.0000 0.0000 ( 77192 PWs) bands (ev):</div><div><br></div><div> -72.3797 -72.2954 -72.2794 -72.2251 -72.2139 -72.2097 -72.2039 -72.2004</div><div> -72.1363 -72.1024 -72.0955 -72.0787 -71.9912 -71.9735 -71.9524 -71.9429</div><div> -71.9039 -71.8889 -71.8866 -71.8757 -71.8611 -71.8467 -71.8329 -71.8316</div><div> -37.6275 -36.9992 -36.8414 -36.8206 -36.8066 -36.8043 -36.7502 -36.7320</div><div> -36.7133 -36.6964 -36.6702 -36.6572 -36.6531 -36.6324 -36.6142 -36.6119</div><div> -36.5951 -36.5812 -36.5772 -36.5622 -36.5462 -36.5251 -36.5042 -36.4910</div><div> -36.4854 -36.4665 -36.4647 -36.4524 -36.4323 -36.3953 -36.3849 -36.3641</div><div> -36.3570 -36.3324 -36.3287 -36.2641 -36.2572 -36.2462 -36.2378 -36.2181</div><div> -36.2078 -36.1860 -36.1709 -36.1471 -36.1399 -36.1314 -36.1130 -36.1071</div><div> -36.0765 -36.0717 -36.0610 -36.0585 -36.0356 -36.0334 -36.0214 -36.0181</div><div> -36.0105 -36.0045 -35.9711 -35.9707 -35.9535 -35.9375 -35.9136 -35.9120</div><div> -35.9051 -35.8933 -35.8865 -35.8802 -35.8228 -35.8029 -35.7752 -35.7704</div><div> -14.6512 -14.4614 -13.9561 -13.7164 -13.5256 -13.3889 -13.3788 -13.2914</div><div> -13.1350 -13.0932 -13.0889 -13.0841 -12.8701 -12.8291 -12.7832 -12.7284</div><div> -12.6617 -12.5564 -12.5447 -12.4504 -12.4326 -12.3398 -12.2257 -12.0845</div><div> -12.0527 -8.7284 -6.4027 -6.2246 -6.0539 -5.7985 -5.5001 -5.4316</div><div> -5.3800 -5.3160 -5.1489 -5.0483 -4.9323 -4.8615 -4.8250 -4.8027</div><div> -4.5939 -4.5244 -4.3803 -4.3357 -4.2904 -4.2714 -4.2607 -4.0285</div><div> -3.9146 -3.8277 -3.7709 -3.7675 -3.5064 -3.4605 -3.3925 -3.3684</div><div> -3.3556 -3.2857 -3.2466 -3.1498 -2.9501 -2.9162 -2.8801 -2.8169</div><div> -2.8092 -2.7921 -2.6673 -2.6666 -2.6485 -2.6429 -2.6016 -2.5467</div><div> -2.4859 -2.4401 -2.3785 -2.3435 -2.2714 -2.2445 -2.1969 -2.1449</div><div> -2.0275 -2.0047 -1.9757 -1.9479 -1.8795 -1.8220 -1.7999 -1.7452</div><div> -1.7293 -1.6497 -1.5591 -1.4937 -1.3679 -1.3049 -1.2127 -1.1128</div><div> -0.9911 -0.9521 -0.8551 -0.7807 -0.4044 -0.2139 0.2570 0.2660</div><div> 0.6126 0.6456 0.6627 0.7031 0.8300 0.8720 0.8785 0.8952</div><div> 0.9697 0.9981 1.1156 1.1805 1.3796 1.4033 1.4432 1.4817</div><div> 1.6656 1.8107 1.8923 1.9510 2.0675 2.1004 2.3294 2.3668</div><div> 2.3993 2.4866 2.5014 2.6835 2.7747 2.8619 2.9156 3.0154</div><div> 3.0366 3.0654 3.2770 3.3509 3.4284 3.4943 3.5548 3.5655</div><div> 3.6063 3.6853 3.7526 3.8262 3.8729 3.8983 3.9276 3.9519</div><div> 4.0358 4.0582 4.2198 4.2479 4.2545 4.2732 4.2980 4.4720</div><div> 4.5790 4.6080 4.7393 4.7977 4.8237 4.9461 5.0389 5.0858</div><div> 5.1075 5.1346 5.1457 5.1517 5.1992 5.2110 5.2856 5.3750</div><div> 5.4085 5.4332 5.5660 5.5871 5.6062 5.6388 5.6605 5.6947</div><div> 5.7510 5.9008 5.9124 5.9468 6.0441 6.0707 6.1121 6.1246</div><div> 6.1459 6.2666 6.3055 6.4024 6.4534 6.4814 6.5705 6.5848</div><div> 6.6223 6.6541 6.6672 6.8890 6.8984 6.9513 6.9835 7.0614</div><div> 7.1239 7.2428 7.2614 7.3115 7.3369 7.3571 7.3632 7.3821</div><div> 7.3960 7.5222 7.5666 7.7022 7.7951 7.9223 7.9323 7.9883</div><div> 8.0887 8.0977 8.1408 8.1512 8.2968 8.3900 8.4925 8.5224</div><div> 8.5443 8.6357 8.6476 8.7436 8.7671 8.8175 8.8472 8.8728</div><div> 8.8980 8.9998 9.0082 9.0683 9.2495 9.2721 9.2809 9.3114</div><div> 9.3928 9.4303 9.5433 9.5929 9.6639 9.7796 9.8143 9.8576</div><div> 9.9394 9.9916 10.0357 10.0894 10.1136 10.1797 10.2584 10.2707</div><div> 10.3966 10.4248 10.4719 10.5013 10.5526 10.6493 10.7841 11.0350</div><div> 11.0383 11.1004 11.1045 11.1287 11.1927 11.1947 11.2722 11.2816</div><div> 11.3428 11.4172 11.4275 11.4934 11.4988 11.6150 11.7775 11.8575</div><div> 11.8774 11.9967 12.0306 12.0690 12.1793 12.2015 12.2324 12.2745</div><div> 12.3209 12.3856 12.4103 12.5096 12.6609 12.7014 12.7502 12.8626</div><div> 12.8787 12.9230 13.0047 13.0316 13.0410 13.0856 13.1044 13.1549</div><div> 13.1883 13.2348 13.2493 13.2759 13.3268 13.3512 13.3715 13.4294</div><div> 13.4441 13.4782 13.4894 13.5396 13.5999 13.6254 13.6417 13.6748</div><div> 13.7820 13.8243 13.9219 13.9671 13.9893 14.0525 14.0927 14.1158</div><div> 14.1333 14.1465 14.2002 14.2400 14.3343 14.3706 14.4023 14.4351</div><div> 14.4619 14.4809 14.5147 14.5548 14.5602 14.5890 14.6561 14.7326</div><div> 14.7379 14.7936 14.8335 14.8846 14.9068 14.9366 14.9910 15.0289</div><div> 15.1136 15.1728 15.2519 15.2846 15.3455 15.3590 15.3796 15.4293</div><div> 15.4942 15.5491 15.5925 15.6103 15.6508 15.7068 15.8251 15.8350</div><div> 15.9067 15.9540 15.9796 16.0322 16.0364 16.1031 16.1261 16.2008</div><div><br></div><div> k =-0.5000-0.4633 0.0000 ( 77068 PWs) bands (ev):</div><div><br></div><div> -72.3797 -72.2954 -72.2794 -72.2251 -72.2139 -72.2097 -72.2039 -72.2004</div><div> -72.1363 -72.1023 -72.0954 -72.0787 -71.9912 -71.9735 -71.9525 -71.9429</div><div> -71.9038 -71.8888 -71.8866 -71.8757 -71.8611 -71.8467 -71.8329 -71.8316</div><div> -37.6274 -37.0003 -36.8375 -36.8347 -36.8149 -36.7912 -36.7491 -36.7307</div><div> -36.7010 -36.6785 -36.6757 -36.6593 -36.6465 -36.6385 -36.6242 -36.6124</div><div> -36.5972 -36.5897 -36.5847 -36.5672 -36.5377 -36.5118 -36.5084 -36.5013</div><div> -36.4807 -36.4663 -36.4619 -36.4448 -36.4359 -36.4073 -36.4019 -36.3630</div><div> -36.3428 -36.3316 -36.3154 -36.2626 -36.2565 -36.2475 -36.2403 -36.2103</div><div> -36.2044 -36.1757 -36.1645 -36.1464 -36.1409 -36.1314 -36.1177 -36.1097</div><div> -36.0845 -36.0788 -36.0697 -36.0655 -36.0440 -36.0371 -36.0257 -36.0221</div><div> -36.0046 -35.9950 -35.9767 -35.9739 -35.9504 -35.9296 -35.9222 -35.9145</div><div> -35.8971 -35.8881 -35.8823 -35.8758 -35.8223 -35.8026 -35.7752 -35.7704</div><div> -14.4905 -14.1503 -14.1286 -14.1265 -13.5113 -13.2240 -13.2163 -13.2028</div><div> -13.1764 -13.0924 -13.0233 -13.0144 -12.8830 -12.8446 -12.8428 -12.8334</div><div> -12.7291 -12.6287 -12.5868 -12.5791 -12.3816 -12.2700 -12.2555 -12.2397</div><div> -12.1984 -8.7449 -6.2125 -5.9360 -5.6632 -5.6570 -5.6013 -5.4545</div><div> -4.9691 -4.9642 -4.9360 -4.8458 -4.7301 -4.6750 -4.6362 -4.6209</div><div> -4.5036 -4.4852 -4.4798 -4.4134 -4.2493 -4.2020 -4.1859 -4.0508</div><div> -3.9152 -3.8938 -3.8790 -3.8158 -3.6746 -3.6531 -3.6150 -3.6018</div><div> -3.4931 -3.4490 -3.4274 -3.3145 -3.1626 -3.1289 -3.1235 -3.0410</div><div> -2.8079 -2.7507 -2.7448 -2.6459 -2.5159 -2.5051 -2.4952 -2.4705</div><div> -2.3727 -2.3598 -2.3515 -2.3181 -2.2409 -2.1904 -2.1725 -2.1564</div><div> -2.0977 -2.0592 -2.0484 -2.0096 -1.9958 -1.9737 -1.8687 -1.7399</div><div> -1.6302 -1.6151 -1.6084 -1.5759 -1.3744 -1.3545 -1.3205 -1.2510</div><div> -1.0783 -1.0699 -1.0325 -0.8620 0.0570 0.0702 0.0960 0.1300</div><div> 0.1757 0.2482 0.2671 0.2992 0.6949 0.7082 0.7491 0.7787</div><div> 0.8535 0.9688 0.9899 1.0618 1.2620 1.3129 1.3298 1.4093</div><div> 1.5925 1.6500 1.6616 1.6875 1.9086 2.0081 2.0346 2.0872</div><div> 2.3104 2.3235 2.3508 2.4029 2.6494 2.6954 2.7049 3.0158</div><div> 3.1499 3.2611 3.2838 3.3812 3.4118 3.4625 3.4678 3.6082</div><div> 3.6892 3.7574 3.7877 3.9198 3.9617 4.0185 4.0298 4.2001</div><div> 4.5581 4.5724 4.5759 4.6703 4.7242 4.7858 4.8059 4.9240</div><div> 4.9805 5.0271 5.0379 5.0534 5.1123 5.1821 5.1878 5.2273</div><div> 5.2612 5.2744 5.3130 5.4373 5.4655 5.4771 5.4979 5.5106</div><div> 5.6600 5.6698 5.6890 5.7526 5.7680 5.7793 5.7894 5.8882</div><div> 5.9406 5.9755 5.9858 6.1973 6.2052 6.2249 6.2801 6.5297</div><div> 6.5670 6.5758 6.5899 6.6103 6.6561 6.6966 6.7378 6.7477</div><div> 6.8235 6.8673 6.8890 6.9281 6.9648 6.9929 7.0024 7.1241</div><div> 7.1546 7.1759 7.2134 7.2799 7.3813 7.3865 7.4030 7.4419</div><div> 7.4934 7.4971 7.5262 7.6062 7.6690 7.6737 7.7372 7.8514</div><div> 7.8890 7.8970 7.9068 7.9533 7.9813 7.9925 8.0040 8.0959</div><div> 8.1348 8.1479 8.1603 8.2898 8.3704 8.4308 8.4363 8.4798</div><div> 8.7488 8.7655 8.8014 8.8170 8.8695 8.9136 8.9434 9.1244</div><div> 9.4321 9.4622 9.5472 9.6393 9.6897 9.8191 9.9026 9.9612</div><div> 10.0860 10.1132 10.1919 10.2288 10.2465 10.3837 10.4231 10.4859</div><div> 10.5336 10.5740 10.5866 10.6703 10.6907 10.7295 10.7607 10.8676</div><div> 11.0648 11.0924 11.1003 11.1506 11.1792 11.2019 11.2261 11.3549</div><div> 11.4568 11.5434 11.5817 11.5886 11.6202 11.6907 11.7074 11.7285</div><div> 11.7716 11.9217 11.9446 11.9613 12.0203 12.0243 12.0828 12.0923</div><div> 12.1014 12.1231 12.2011 12.2479 12.2828 12.3098 12.3259 12.3617</div><div> 12.5076 12.5318 12.5877 12.6321 12.6488 12.7079 12.8046 12.8962</div><div> 12.9035 12.9612 12.9741 13.0005 13.0756 13.1565 13.2062 13.2544</div><div> 13.2595 13.3046 13.3444 13.3931 13.4264 13.4765 13.5337 13.5834</div><div> 13.7083 13.7586 13.8121 13.8573 13.9279 13.9481 14.0224 14.0452</div><div> 14.0635 14.1069 14.1274 14.1691 14.2364 14.2890 14.3184 14.4172</div><div> 14.5142 14.5609 14.5777 14.6512 14.7241 14.7546 14.8290 14.8450</div><div> 14.8807 14.9280 14.9887 15.0563 15.1028 15.1484 15.2349 15.2710</div><div> 15.3070 15.3717 15.4010 15.4212 15.4400 15.4533 15.4837 15.5008</div><div> 15.5766 15.6521 15.7052 15.7977 15.8098 15.8338 15.9469 15.9714</div><div> 16.0013 16.0548 16.0948 16.1375 16.1678 16.1925 16.1998 16.2392</div><div><br></div><div> the Fermi energy is 3.0344 ev</div><div><br></div><div>! total energy = -18944.96726052 Ry</div><div> Harris-Foulkes estimate = -18944.96688977 Ry</div><div> estimated scf accuracy < 0.00000965 Ry</div><div><br></div><div> total all-electron energy = -777568.694622 Ry</div><div><br></div><div> The total energy is the sum of the following terms:</div><div><br></div><div> one-electron contribution = -44485.07279595 Ry</div><div> hartree contribution = 22287.66818363 Ry</div><div> xc contribution = -1105.86217234 Ry</div><div> ewald contribution = 19089.49399096 Ry</div><div> one-center paw contrib. = -14731.11479549 Ry</div><div> smearing contrib. (-TS) = -0.07967135 Ry</div><div><br></div><div> total magnetization = 2.74 Bohr mag/cell</div><div> absolute magnetization = 6.39 Bohr mag/cell</div><div><br></div><div> convergence has been achieved in 45 iterations</div><div><br></div><div> negative rho (up, down): 1.884E-01 1.998E-01</div><div><br></div><div> Forces acting on atoms (cartesian axes, Ry/au):</div><div><br></div><div> atom 1 type 1 force = -0.02002002 -0.04651037 -0.02488783</div><div> atom 2 type 1 force = 0.00178211 0.00062555 -0.00339257</div><div> atom 3 type 1 force = 0.00221009 0.01324593 -0.01242540</div><div> atom 4 type 1 force = -0.00072117 0.00048877 0.00034931</div><div> atom 5 type 2 force = 0.03217834 0.01419134 -1.06047155</div><div> atom 6 type 2 force = -0.00378886 -0.01654892 0.01567035</div><div> atom 7 type 2 force = -0.00043382 0.00311128 -0.00144684</div><div> atom 8 type 2 force = 0.00002492 -0.00068557 -0.00046514</div><div> atom 9 type 1 force = -0.04822482 0.00812858 -0.04134106</div><div> atom 10 type 1 force = 0.04656160 0.03497557 -0.04192202</div><div> atom 11 type 1 force = 0.00108867 0.00181726 0.00030127</div><div> atom 12 type 1 force = -0.00034478 0.00453687 0.00021963</div><div> atom 13 type 2 force = -0.01891551 -0.02495865 -0.00626170</div><div> atom 14 type 2 force = 0.01868301 -0.02209788 -0.00464286</</div></div></div><div class="gmail-iX">...<br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 11 Jul 2020 at 09:39, Lucas Nicolás Lodeiro Moraga <<a href="mailto:lucas.lodeiro@ug.uchile.cl">lucas.lodeiro@ug.uchile.cl</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Hi Coralie,<br></div><div>Could you attach the output file? To see the forces and the geometry after the first move. Also, the pseudopotential could be useful to someone can run your input.</div><div><br></div><div>Your parameters are good, for paw pseudopotentials 50 Ry is an standart. <br></div><div>One thing you could change is the beta factor and the mixing mode, sometimes those are the key, an afternoon playing with it could solve the problem.</div><div>Another thing is the initial geometry, the methane molecule is very close to the slab... 1.6A is like an hydrogen bond, for methane I expect longer distance for a physisorption. If this is the problem, your forces in the first SCF step should be very big for methane and near slab atoms...</div><div><br></div><div>I do not have so much experience with magnetic systems, but I see in your output, the magnetization changes... maybe the initial magnetization is bad behaved and converges to weird density.</div><div><br></div><div>Regards<br></div></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>