Dear Alaska, asubedi wrote: > Dear all, > > I am a complete newbie trying to create an ultrasoft pseudopotential > for bismuth. I would like to use l=1 for the local part and I also > want projectors for it. So I have (excluding other valence electrons)
Why do you want to do this? Do you understand the difference (theoretical and practical) between local part and non-local part of the pseudopotential? Given an electronic shell, for instance 6p, either you describe it with projectors or you include it in the local part. The last option is a reasonable choice only for some shells as far as I know (either s electrons or empty shells). Not sure for the 6p shell of Bi, which is in valence and partially occupied. Maybe someone else can give a more correct explanation than mine. HTH GS > > 6P 2 1 2.00 0.00 3.10 3.20 0.5 > 6P 2 1 0.00 -0.50 3.10 3.20 0.5 > 6P 2 1 1.00 0.00 3.10 3.20 1.5 > 6P 2 1 0.00 -0.50 3.10 3.20 1.5 > > However, the code gives an error: > > from ld1_readin : error # 1 > only one local channel > > Am I right in concluding that ld1.x cannot make ultasoft > pseudopotential for the local channel? I checked the formula for > decomposition of pseudopotential to local plus nonlocal part. For the > nonlocal part, summation is over l=0 to lmax and does not exclude > l_local. > > Thanks, > Alaska > UTK and ORNL -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
