Dear VASP users
I am facing one problem in Eu doped WO3 calculation. If my calculation run for any doping % is completing before wall time limit then it is giving energy value ok. But for some doping concentration if calculation is not converged and wall time is over then I am doing rerun calculation by
CONTCAR to POSCAR (with ISTART=0 without reading WAVECAR)
CONTCAR to POSCAR (with ISTART=1 with reading WAVECAR)
But in both above cases in two different run I am getting energy after convergence more than last energy before wall time over in fresh run.
I got energy in first run -1136.46 eV
After wall time over and rerun calculation CONTCAR to POSCAR
I got energy -1128.36 eV
But energy should be lower than -1136.46 eV
I am doing DFT+U calculation for Eu and giving initial magnetic moment for Eu.
Thank You All
Shilendra
You are right being concerned of this result, it should not be possible to obtain a higher energy value. However, it is not easy to understand what is happening without INPUT and OUTPUT files. Anyway, before taking in consideration more exotic explanations I might suggest to check the following (sometimes errors like these arise from really trivial explanations):
1) Check if the choice of direct or fractional coordinates is consistent throghout your calculations.
2) Check if you are performing optimizations in both cases and not a single point calculation in the second run.
3) Are you performing the calculations on the same computers? I don't know actually for DFT+U calculations, but as an example for DFT+Dispersion corrections it happens that keywords may differ slightly from a version of VASP to another. Changes in versions happen easily if you are using different computers, especially on external computing facilities.
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