Closed ezpzbz closed 4 years ago
Currently, ENCUT and KSPACING values are reported as string in the output dictionaries. In the case of KSPACING, I multiply them by 1000 within workchain (only for key assignment) to avoid .. This needs to get back to actual values. Current exmaple:
ENCUT
KSPACING
.
{ "converged_kspacing": "400", "converged_kspacing_conservative": "350", "energy_difference": 0.0, "final_energy": { "200": -53.24188224 } }
Running VaspConvergeWorkChain with provided example will reproduce it.
VaspConvergeWorkChain
I need to change this to have the outputs as:
{ "converged_kspacing": 0.400, "converged_kspacing_conservative": 0.350, "energy_difference": 0.0, "final_energy": { 0.200: -53.24188224 } }
Describe the bug
Currently,
ENCUT
andKSPACING
values are reported as string in the output dictionaries. In the case ofKSPACING
, I multiply them by 1000 within workchain (only for key assignment) to avoid.
. This needs to get back to actual values. Current exmaple:Steps to reproduce
Running
VaspConvergeWorkChain
with provided example will reproduce it.Expected
I need to change this to have the outputs as: