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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

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