Want to reproduce exact same broken SCF calculation
Posted: Thu Sep 16, 2021 11:41 pm
I would like to start a job with the same initial conditions as a previous job that crashed due to cluster time constraints.
When ISTART=0 , INIWAV is set to 1 by default, so the "wavefunction arrays are filled with random numbers". Relaunching the calculation with the same number of resources and same initial input files gives different
'entropy T*S EENTRO' and 'eigenvalues EBANDS = ' from the very first Iteration step.
Questions:
1) I am assuming this is happening due a different initialization of those random numbers. Is that correct or is there something else happening that I might be missing from the OUTCAR file when NWRITE = 2 ?
2) Is there a way to relaunch the same calculation that crashed and get the exact same initial conditions and subsequent steps?
Thank you
When ISTART=0 , INIWAV is set to 1 by default, so the "wavefunction arrays are filled with random numbers". Relaunching the calculation with the same number of resources and same initial input files gives different
'entropy T*S EENTRO' and 'eigenvalues EBANDS = ' from the very first Iteration step.
Questions:
1) I am assuming this is happening due a different initialization of those random numbers. Is that correct or is there something else happening that I might be missing from the OUTCAR file when NWRITE = 2 ?
2) Is there a way to relaunch the same calculation that crashed and get the exact same initial conditions and subsequent steps?
Thank you