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soft:siman:res

If you want full output by res, you need to add

header.siman_run = 1

res(…, show = 'help')

res(…, show = 'fomag.help')

this is in siman.inout read_vasp_out(), which is inside res()

  if 'help' in show:
      print('Name', 'Space group', 'Tot. energy, eV', 'Energy, eV/at', 'Vector lengths, A', 
      'Volume, A^3', 'number of k-points', 'Stresses, MPa', 'Number of atoms', 'time, h', 'Number of ionic steps; Number of electronic states per MD; Total number of electronic steps',
      'Number of warnings', 'Number of symmetry operations', 'U value', 'Electronic convergence, meV', 'Ionic steps convergence, meV' )

res(…, up = 'up2') - download and rewrite files from cluster

res(…, up = 'un') - read 1.OUTCAR, if VASP was broken

res(…, up = 'un2') - read OUTCAR, if calclulation was stoped or killed

soft/siman/res.txt · Last modified: 2025/02/19 12:23 by d.aksenov

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