May I suggest if you have a query related to a specific paper (especially a
paper that does not involve WIEN2k...) you try contacting the corresponding
author of that paper directly?
Then may I also suggest that you review the appropriate references?
I looked at the three papers briefly, and
Hey Israel,
Check the struct file for the supercell.
Did you change the Z as well as the atom? Remember the atom number Z is set
automatically by ``set RMT and continue editing'', but once it is set (to 34
for Se, for example) you will need to change it manually.
So if you relabel an Se atom
, at 5:03 PM, McLeod, John wrote:
Hello WIEN2k users,
I am using WIEN2k version 11.1. In L2MAIN.F line 747 reads:
IF(myid_vec*ibpp*iblock+i-1.GT.n-(nlo+nlon+nlov)) EXIT
If I understand what this part of the code is doing properly, I think it
should be a .GE. condition rather than a .GT
Hello WIEN2k users,
I am using WIEN2k version 11.1. In L2MAIN.F line 747 reads:
IF(myid_vec*ibpp*iblock+i-1.GT.n-(nlo+nlon+nlov)) EXIT
If I understand what this part of the code is doing properly, I think it should
be a .GE. condition rather than a .GT. condition.
To explain my line of
Hello all,
I am trying to learn more about the fundamentals of WIEN2k (and the LAPW +
APW+lo + LO method in general), and I have some quick questions:
Is the energy used to calculate the radial wavefunction u_l(r, E_l) in the LAPW
basis is the OVERALL ENERGY PARAMETER listed in case.scf1? I.e.
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