soft:siman:run
How to continue calculation?
Below are examples how to submit new calculation based on existing cl calculation, by default the inherit option (iopt) is 'full' meaning that cell geometry, atomic positions, and magmom from cl.end are used to create new calculation with new name by adding a corresponding suffix to the it part of the name.
cl.run('1u', iopt = 'full_nomag') # full without chgcar and without magmom cl.run('1u', iopt = 'full') # full without chgcar cl.run('1u', iopt = 'full_chg') # start from previous chgcar cl.run('1u', iopt = 'full_chg_nscf') # start from previous chgcar, non-self-consistent calculation, ICHARG=11, by default tries to copy CHGCAR on cluster, for this the parent calculation should be performed on the same cluster cl.run('1u', iopt = 'full_wave') # start from previous chgcar
If you need to upload CHGCAR to cluster (e.g. you make calculations on different machines) use this:
Fe1nm = db['Fe1bcc.0A4.1'] # calculation of charge density on any cluster Fe1nm.get_file('CHGCAR', nametype='asoutcar', up = 'up2') #get CHGCAR from cluster to local machine Fe1nm.run('0A5', add = 1, iopt = 'full_chg_nscf', cluster = 'raz', params = {'upload_parent_chgcar':1, } ) # CHGCAR will be uploaded to cluster 'raz'
soft/siman/run.txt · Last modified: 2025/03/31 21:33 by admin