Hello everyone!
I would like to use some DFT calculations that I’ve made with CRYSTAL17 for the database, but ASE doesn’t read the output files, therefore it’s not possible to use them. Is there any way to write a database “by hand” with the positions and forces calculated? For instance, something like the DFSET used with the software ALAMODE (5.1. ALM: Input files — ALAMODE 1.5.0 documentation).
Hi,
You dont need a database file to run hiphive you just need to be able to read your structures into ASE Atoms objects in your python script.
If ASE can not read your format, then maybe you need to do this step yourself, or manually copy positions forces data in your output files into a simple format like .xyz that ASE can read. (maybe something useful can be found in ASE docs here)
For example xyz files can look like (where the columns are atom type, positions and forces in this case)
400
Lattice="21.05152643 -0.22612205 -0.26326654 0.13844957 18.84415959 0.15968566 0.43415259 0.13688626 30.63980233" Properties=species:S:1:pos:R:3:forces:R:3 name=MCMD_needle_Pnma_xS-0.0500_Tstart1200_Tstop1200_gen-1_gen1_it4 energy=-173.80967449769378 free_energy=-41218889.6551496 pbc="T T T"
Ba 3.32136871 0.78897704 10.09238741 0.58139045 0.13321117 -0.22135314
Ba 1.26292267 8.77559411 4.99807762 0.00189797 -0.34482747 0.42480041
Ba 3.52359780 5.58310254 12.66472270 0.36035735 -0.29882363 -0.33866427
Ba 1.28775420 4.41310222 2.94609384 -0.11797769 -0.41828341 0.06575082
Zr 1.86697094 1.61736882 14.05593105 -0.98813459 0.75201554 1.14539711
Zr 2.87624089 7.94891934 1.04517144 1.87618736 0.20744233 0.63301496
Zr 1.27743937 6.40131688 8.67195167 0.72454077 0.52734499 -0.01467906
Zr 3.38998627 3.45459200 6.69818044 0.52724709 -1.43507277 0.07849490
Se 2.84597127 2.44681139 -0.00016643 0.45359037 0.09843902 0.09172095
Se 1.43444992 6.25840951 15.37517391 0.38615776 -0.16337532 -0.36457783
Se 3.45729475 8.07390616 7.53242672 -0.50173049 -0.45276887 0.61698474
Se 1.13456254 1.86878134 7.77541941 0.21221182 0.15592325 -0.60146784
Se 0.82723285 18.75068700 1.69657398 0.34299588 -0.25495809 -0.12575832
....
Thanks! That will work 