Re: [Wien] basic query for band gap

2015-09-14 Thread McLeod, John
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

Re: [Wien] (no subject)

2013-08-20 Thread McLeod, John
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

[Wien] Possible error in LAPW2 code

2012-12-02 Thread McLeod, John
, 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

[Wien] Possible error in LAPW2 code

2012-12-01 Thread McLeod, John
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

[Wien] Energies in LAPW basis

2012-07-10 Thread McLeod, John
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.