Re: [Wien] DOS for FSM calc - problem

Thanks Prof. Blaha for comments, point a) was clear to me already before. point b) was new. Now, it it clear. I want to have a correct DOS w.r.t. Fermi level. for up and dn channel. Hence I rewrote manually Fermi energy for up and dn channel in case.qtlup case.qtldn (after calling x lapw2 -qtl

Re: [Wien] Possible bugs from use of uninitialized variables

It could be that IBMs xlf compiler does speculative execution. (I seem to remember, that I read that long time ago), causing these problems. What we often do is something like allocate (A(1000)) do i=1,N (where N is less than 1000 !!!) a(i)=b(i) ... and later we use do i=1,N something =

Re: [Wien] DOS for FSM calc - problem

If you like to have a correct density of states and a magnetic moment of 6 muB as found in the experiment for Co2FeSi then you may better use one of the hybrid functionals e.g. PBE0 about b) What is the meaning of two different Fermi energies ? I know that there was a paper published about

Re: [Wien] DOS for FSM calc - problem

The 2 different EF can be interpreted as an external magnetic field. Without such a field, of course the meaning of an FSM calculation is only that it may help you to stabilize a particular magnetic solution (high-spin, low spin, intermediate spin) and eventually helps to find out which of

Re: [Wien] Error in *.vectorup and *.vectordn type files unformatted in SCF and Volume Optimization

On 10/09/2013 06:03 PM, Gavin Abo wrote: I think the / in front of /CoFeMnSn.vectordn suggests that SCRATCH might have been set to the root directory were user permission problems can occur instead of the current directory ./

[Wien] Why does ‘save_lapw’ save ‘vsp’ but not ‘vns’?

Hi List, The ‘save_lapw’ script saves the spherical part of the potential (‘case.vsp’), but not the aspherical part (‘case.vns’). The user guide mentions [‘restore_lapw’, 5.2.2] that after restoring, you should run a ‘x lapw0’ to recreate the potential before running ‘x lapw1’. I wonder,

Re: [Wien] Why does ‘save_lapw’ save ‘vsp’ but not ‘vns’?

The reason was to be minimalistic. The defaults save_lapw only saves what you really needed, but you had to take care of modified inputs (or potential files) yourself. In the next WIEN2k version the default save_lapw command will save all input files (like -all before) and will include

[Wien] open core

It is true that open core is an old method, and we can now use other more advanced methods like LDA+U, EECE, and DMFT+U. But, just as a test, I tried to repeat the example given in the following link within the latest version of the code: http://www.wien2k.at/reg_user/faq/open_core.html But, it