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Well, it's written in the ELK's documentations that the magnetic unit is equal to 1717,244... Tesla, so your field is about -284,255 Tesla. Can't estimate whether this is a correct value or not but the conversion is performed in this way...
2009-11-04 07:03:36 UTC in Elk
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Hi Kay! Thanks for the reply, but...I'm still not quite understand what I should do with the IDOS data - should I just ignore it? And do I have a posssibility as you said to compute the s, p, d or f projection outside the muffin-tin with ELK?.
2009-10-27 13:43:23 UTC in Elk
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Hi, everyone!
I wanted to ask how one is supposed to deal with interstitial DOS. I know that it should be taken in some way partially, but in what proportion - related to the level capacity (taken from the Periodic Table)or to the exact occupation obtained in the calculation? For example, I have calculated DOS for plutonium: how should I share interstitial DOS among s,p,d and f electrons?...
2009-10-27 07:06:54 UTC in Elk
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Hi Kay!
Thanks for the info, I also was thinking about trying Abinit. Hope, it would be enough 1-2 machines for it...
2009-10-05 13:41:53 UTC in Elk
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Hi everyone! I want to perform a calculation of the phonon spectrum using elk on a 4*4*4 mesh, but to perform it one needs a cluster which consists at least of 10-20 processors. So the issue of implementing a MPI compiler appears. As I can see there is only one version of MPI Exciting located at http://lapw.wikidot.com/exct-mpi but it's written there that forces (which of course are needed for...
2009-10-05 09:52:08 UTC in Elk
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Hi Kay,
I understand that, but yet it's not easy to find whether atomic or Wyckoff positions...In different handy books authors usually give only the spacegroup, lattice parameters and angles, sometimes...
2009-09-16 13:22:59 UTC in Elk
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Hello, everyone, again. Arles, thanks for the useful links, but the problem is that often on a some web site one would get atomic positions instead of Wyckoff positions, so I would like to ask: does someone knows a universal source for obtaining Wyckoff positions, in other words, where one can get CIF files? Bilbao server, unfortunately, is not the answer because as I can see Wyckoff positions...
2009-09-15 16:04:05 UTC in Elk
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Thank you, Lars. But I really need to estimate the strength (energy) of spin-orbit coupling for some different elements in comparison with other interactions – is it possible in some way with Elk?.
2009-09-15 15:53:22 UTC in Elk
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Thanks for responding, Kay! Actually I’m asking because I can’t obtain a correct dispersion curves for metals. Even while trying to perform the Al-phonon example I obtain something like
next picture: http://anticultura.narod.ru/2.jpg . As you can see two branches are degenerated i.e. coincide. Unfortunately, I get the same result for other metals. I have not tried to perform the Si-phonon...
2009-09-04 16:51:12 UTC in Elk
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Hello everybody!
I have a few questions about implementing the EOS utility combined with Elk data: what file should be taken to obtain the energy for the EOS input? I guess that it’s TOTENERGY.OUT, but for simple platinum metal I have obtained energy values about -18436.5010889 (in TOTENERGY.OUT). It’s different even in the order compared with the values in the EOS example .in file and of...
2009-09-01 09:30:22 UTC in Elk
