[Wien] lapw2.def failed ???

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[Wien] LAPW takes too long

and never end. Please help. Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120625/0062310e/attachment.htm

[Wien] LAPW1 error

be the cause of this error. please help thanks in advance Jameson Maibam Assam University -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120625/d1697ff9/attachment.htm

[Wien] problem with wien2k 11

. Thanks in advance Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120625/17d75263/attachment.htm

[Wien] lapw2.def failed ???

On 25.06.2012 08:12, susanta mohanta wrote: we are facing a strange kind of problem in 3*3*3 (2*2*2 case also)supercell calculation of antiferromagnetic Cr. The system shows an error like this stop error error: command /home/mishra/wien2k/lapw2 uplapw2.def failed 2.808u 0.184s 0:02.00

[Wien] lapw2.def failed ???

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[Wien] lapw2.def failed ???

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[Wien] Problem in LDA+U calculation

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[Wien] Problem in LDA+U calculation

Dear Prof. Peter Blaha, Yes for lanthanides, the 5d states are delocalized and situated at the conduction region. I just want to vary the hybridization between O-p states and 5d states by giving a rigid sift of the 5d states away from the fermi level. In order to do so I applied a U at the 5d

[Wien] Problem in LDA+U calculation

Yes, I am using Wienncm code. From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of tran at theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Sent: Monday, June 25, 2012 4:00 PM To: A Mailing list

[Wien] Problem in LDA+U calculation

In this case, Mr. Robert Laskowski should know how old is the orb package in Wienncm. I think that we changed also something in one of the lapw scripts. On Mon, 25 Jun 2012, Hena Das wrote: Yes, I am using Wienncm code. From: wien-bounces at

[Wien] Problem in LDA+U calculation

Then I would even apply a U for O-p and shift them down. An alternative is to use mBJ + U, which will shift the 5d and O-p states properly, while the U will shift the localized 4f states. Am 25.06.2012 22:04, schrieb Hena Das: Dear Prof. Peter Blaha, Yes for lanthanides, the 5d states are

[Wien] Problem in LDA+U calculation

Dear Prof. Peter Blaha, Thank you for your suggestions. Regards, Hena From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: Monday, June 25, 2012 4:34

[Wien] Help on Local coordinate

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