New Compound Procedure
  1. Create a new directory
  2. Copy over / wget the pseudopotential files
  3. Copy over an input file, a files file, and a submission file
  4. Edit the submission file with the correct path and files file name
  5. Edit the files file with the correct input file names
  6. Edit the input file, remembering the following things:
  7. Change the title at the top of the file
  8. If iscf, irdden, irdwfk, prtelf, any of the prtdos tokens (prtdos, natsph, iatsph, ratsph) are present, remove them or comment them out.
  9. Change the four symmetry tokens
  10. Change the acell values, and remember to add "(space)angstrom" directly after the 3rd number
  11. Change the angdeg values
  12. Make sure the znucls are correct
  13. Change the building tokens, natrd, typat, xred, natom
  14. Comment out nband, tolwfr near the bottom of the file if present
  15. Make sure nstep is set to 150 and toldfe is set to 1e-7
  16. Make a copy of the submission file - I'll call it the interactive file.
  17. Set up the file to run on one processor from the interactive queue for one minute
  18. Submit it, then, after it finishes, make sure that it ended because of the time limit and not for some other reason
  19. Then, check the number of k-points from the log file and try to make an efficient k-point parallelization in your submission file
  20. 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
  21. Put the submission file in the queue
  22. If you want to be careful, increase the walltime and submit it again, but hold the second job.
  23. If the first fails or runs out of time, you will be able to release the second job
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