New Compound Procedure
- Create a new directory
- Copy over / wget the pseudopotential files
- Copy over an input file, a files file, and a submission file
- Edit the submission file with the correct path and files file name
- Edit the files file with the correct input file names
- Edit the input file, remembering the following things:
- Change the title at the top of the file
- If iscf, irdden, irdwfk, prtelf, any of the prtdos tokens (prtdos, natsph, iatsph, ratsph) are present, remove them or comment them out.
- Change the four symmetry tokens
- Change the acell values, and remember to add "(space)angstrom" directly after the 3rd number
- Change the angdeg values
- Make sure the znucls are correct
- Change the building tokens, natrd, typat, xred, natom
- Comment out nband, tolwfr near the bottom of the file if present
- Make sure nstep is set to 150 and toldfe is set to 1e-7
- Make a copy of the submission file - I'll call it the interactive file.
- Set up the file to run on one processor from the interactive queue for one minute
- Submit it, then, after it finishes, make sure that it ended because of the time limit and not for some other reason
- Then, check the number of k-points from the log file and try to make an efficient k-point parallelization in your submission file
- Examine the time it takes for other compounds of comparable size such and estimate the walltime, though err on the side of too much time
- Put the submission file in the queue
- If you want to be careful, increase the walltime and submit it again, but hold the second job.
- If the first fails or runs out of time, you will be able to release the second job
page revision: 2, last edited: 11 Dec 2010 17:04