Reading OUTCAR

1. How to read unfinished OUTCAR?



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res_loop(up = 'un') # read unfinished v.OUTCAR due to crash of vasp
res_loop(up = 'un2') # read unfinished OUTCAR due to crash of job

2. How to read xcart at each relaxation step?



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cl = calc['O2', '1u', 1]
cl.read_results(out_type = 'xcarts') #
print(cl.xcart_list)

3. How to show additional information?



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res_loop(show = 'smag') # show sum of all magnetic moments (and augmentation part) at each relaxation step
res_loop(show = 'conv') # show convergence at each MD step
res_loop(show = 'en') # show energy vs max. force plot
res_loop(show = 'path') # show path to calculation folder
res_loop(show = 'pos') # write poscar for last structure
cl.end.jmol() or cl.jmol() # run jmol and show the structure

Additional information for neb



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#for res()
show = 'neb_geo'
show = 'neb_geo2' # average distances 
show = 'neb_noxyz' # write no xyz files
show = 'neb_rms' # rms change of surrounding atoms

4. How to switch off check of job status on server



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res_loop(check_job = 0)
add_loop(check_job = 0)

5. Main control parameters in project_conf.py



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check_job = 0 or 1 # whether to check job status, set to 0 for slow connections

How to fix specific atoms for selective dynamics?



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st = st.fix_atoms([1,4,6])
add('it', 'ise', 1, input_st = st) # will automatically detect fixed atoms and turn on selective dynamics

How to write final structure into file?



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st.write_poscar()
st.write_cif()
st.write_xyz()
st.write_geometry() # siman custom .geo format

How to check history of my submissions?

Look in history file in your project folder.



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