<div>- все</div><div> </div><div><div>Hello, everyone.</div><div>I try to caclulate bulk phase Ho2WO6 in noncollinear case with full relativistic PAW (USPP) psedopotentials.</div><div>When I test ecut off energy, I am seeing positive total energy for the system.</div><div><div>What is the problem, what do you think?</div><div>The arrangement of atoms seems to be correct in the unit cell.</div><div>I went to count another phase for Ho-W-O.</div><div><div>The same problem persists.</div><div>My input file is:</div><div><div><div>&CONTROL</div><div>  calculation = 'scf',</div><div>  wf_collect = .TRUE.,</div><div>  verbosity = 'low',</div><div>  pseudo_dir=''</div><div>  outdir=''</div><div>  nstep = 50,</div><div>  max_seconds = 324000,</div><div>  forc_conv_thr = 1.0D-3,</div><div>  etot_conv_thr = 1.0D-4,</div><div>  disk_io = 'none',</div><div>/</div><div>&SYSTEM</div><div>  ibrav = 0,</div><div>  nat = 47,</div><div>  ntyp = 3,</div><div>  ecutwfc = 40,</div><div>  ecutrho = 320,</div><div>  nbnd = 640,</div><div>  nosym = .true.,</div><div>  noinv = .true.,</div><div>  occupations = 'fixed',</div><div>  smearing = 'gauss',</div><div>  degauss = 0.005</div><div>  lspinorb = .true.,</div><div>  noncolin = .true.,</div><div>!  starting_magnetization(1) =  1.00,</div><div>!  starting_magnetization(2) =  -1.00,</div><div>!  starting_magnetization(3) =  1.00,</div><div>/</div><div>&ELECTRONS</div><div>  mixing_beta = 0.3,</div><div>  electron_maxstep = 100,</div><div>! mixing_ndim = 4,</div><div>! mixing_mode = 'local-TF',</div><div>  adaptive_thr = .true.,</div><div>  conv_thr_init = 1.0D-4,</div><div>  conv_thr = 1.0D-6,</div><div>/</div><div>&CELL</div><div>cell_dynamics = bfgs,</div><div>/</div><div>&IONS</div><div>  ion_dynamics = 'bfgs',</div><div>/</div><div>&CELL</div><div>  cell_dynamics = 'bfgs',</div><div>  cell_dofree = 'xyz'</div><div>/</div><div>ATOMIC_SPECIES</div><div>  Ho  164.930   Ho.UPF</div><div>  W   183.85     W.UPF</div><div>  O    15.999    O.UPF</div></div></div></div></div></div><div><div><div>ATOMIC_POSITIONS crystal</div><div>W     0.397100002         0.397529989         0.550899982</div><div>W     0.419039994         0.637820005         0.607609987</div><div>W     0.473710001         0.400209993         0.444599986</div><div>W     0.405699998         0.637300014         0.477539986</div><div>W     0.502319992         0.402689993         0.628629982</div><div>W     0.579180002         0.404859990         0.524030030</div><div>W     0.535430014         0.644599974         0.463400006</div><div>W     0.549000025         0.645529985         0.592440009</div><div>W     0.471920013         0.737179995         0.535769999</div><div>W     0.492089987         0.305510014         0.536870003</div><div>Ho     0.483599991         0.520489991         0.535009980</div><div>O     0.488799989         0.647469997         0.641229987</div><div>O     0.574949980         0.398979992         0.600499988</div><div>O     0.583480000         0.652580023         0.523980021</div><div>O     0.370490015         0.639760017         0.547270000</div><div>O     0.431019992         0.567990005         0.598450005</div><div>O     0.473520011         0.470560014         0.456550002</div><div>O     0.497339994         0.473450005         0.615890026</div><div>O     0.529190004         0.723969996         0.582610011</div><div>O     0.542980015         0.575339973         0.585699975</div><div>O     0.464949995         0.645839989         0.428369999</div><div>O     0.551100016         0.397980005         0.452089995</div><div>O     0.502640009         0.323500007         0.612469971</div><div>O     0.417890012         0.566640019         0.484710008</div><div>O     0.374740005         0.639599979         0.661140025</div><div>O     0.565620005         0.475769997         0.525189996</div><div>O     0.405149996         0.468919992         0.548229992</div><div>O    0.577030003         0.652819991         0.410540015</div><div>O    0.466529995         0.808040023         0.535539985</div><div>O    0.424980015         0.717140019         0.595319986</div><div>O    0.424360007         0.394250005         0.625150025</div><div>O    0.493149996         0.236049995         0.539810002</div><div>O    0.475760013         0.647970021         0.535700023</div><div>O    0.417959988         0.320600003         0.551630020</div><div>O    0.414499998         0.716440022         0.488310009</div><div>O     0.531459987         0.573390007         0.471569985</div><div>O     0.647449970         0.399580002         0.511709988</div><div>O     0.479259998         0.321410000         0.463450015</div><div>O     0.401580006         0.392850012         0.473040015</div><div>O     0.518299997         0.722980022         0.476990014</div><div>O     0.564729989         0.324860007         0.526570022</div><div>O     0.600459993         0.654699981         0.639069974</div><div>O     0.461970001         0.395150006         0.377849996</div><div>O     0.513880014         0.400130004         0.697229981</div><div>O     0.328630000         0.388540000         0.563210011</div><div>O     0.488929987         0.395359993         0.537519991</div><div>O     0.352189988         0.639840007         0.432839990</div><div> </div><div>CELL_PARAMETERS angstrom</div><div>       25.0000000000         0.0000000000         0.0000000000</div><div>        0.0000000000        25.0000000000         0.0000000000</div><div>        0.0000000000         0.0000000000        25.0000000000</div></div></div><div><div>K_POINTS automatic</div><div>  1 1 1 0 0 0</div></div><div> </div><div>-- <br />Best regards,<br />Dr. Andrey Chibisov, Ph.D.</div><div>Leading Researcher,<br />Laboratory of Numerical Methods in Mathematical Physics,<br />Computing Center of the Russian Academy of Sciences.<br />Khabarovsk, Russia<br />Web page: https://www.researchgate.net/profile/A_Chibisov</div><div>https://www.linkedin.com/in/andrey-chibisov-98625355/</div><div> </div>