First of all you need to know initial crystall structure for your material. You can find it in books, articles, and materials databases. Currently, SIMAN provides interface to materialsproject.org database. To add a new calculation just run (on the example of FePO$_4$):
add_loop('FePO4.pnma','1u', 1, up = 'up1', input_geo_format = 'mat_proj', it_folder = 'LiFePO4', mat_proj_id = 'mp-777026')
where 'FePO4.pnma' is arbirtary name, '1u' is the name of predefined set with VASP parameters (see here), 1 is arbirtary number of your calculation, it_folder is arbirtary path (locally and on the cluster) to the group of calculations, mat_proj_id is id at materialsproject.org. The last parameter can be omitted.
After add_loop() you can access your new calculation in calc
dictionary as calc['FePO4.pnma','1u', 1]
.
Then go to your cluster and run at your home directory:
./run
when the calculation is complete, just rename add_loop
to res_loop
.
res_loop('FePO4.pnma','1u', 1, up = 'up1', input_geo_format = 'mat_proj', it_folder = 'LiFePO4', mat_proj_id = 'mp-777026')
or you can run simply
res_loop('FePO4.pnma','1u', 1)
Name |Energy (eV)| Cell vectors (A)| Diagonal Stress (MPa) | nat | time (h)| MD steps | W! | Symmetry
FePO4.pnma.1u.1 | -171.3453 | 8.75;6.59;4.78 | -6769,-6037,-6262 | 24 | 0.08 | 5, 6, 31 | 3 | 1
print('Full energy (eV) = ', calc['FePO4.pnma','1u', 1].energy_sigma0 )
cl = calc['FePO4.pnma','1u', 1]
print('Cell vectors (A) = ', cl.vlength )
print('Sigma xx (MPa) = ', cl.stress[0] )
print('Max force (meV/A) = ', cl.maxforce )
Full energy (eV) = -171.34531006
Cell vectors (A) = [8.751, 6.593, 4.781]
Sigma xx (MPa) = -6769.165
Max force (meV/A) = 43.0