DFT Calculation via ASE+QE
Dear Erik Fransoon,
Due to your suggestion (#530 (comment 767922610)), I have been tried to work with ASE, but as ASE does not have interface with Wien2k, I had to work with Quantum-espresso. now I have done DFT calculation with ASE&QE and I have the numpy arrays of displacement and forces, but when I want to continue the calculation with hiphive (according to tutorial) first I need to run the following commands, while there is no .db file in my outputs and I do not know how to create it. I also have tried to write it with db.write() but it did not work. could you please help me to solve my problem.
############################## from ase.db import connect from ase.io import read from glob import glob
path_to_database = '' path_to_output_files = '' db = connect(path_to_database) for fname in glob(path_to_output_files): atoms = read(fname) db.write(atoms, filename=fname)
###############################
Best Regards Atefe Marasi