[Wien] [SPAM?] Lapw1 error

2012-02-08 Thread Artamonov Oleg
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[Wien] Wien Digest, Vol 75, Issue 2

2012-02-08 Thread Zhiyong Zhu
Dear Jianping, In wien2k_11, high accuracy is needed for the atomic positions in .struct. Any deviation from these numbers, for example 0.3334 for 1/3, might cause an error in init_lapw. Make sure that in the .struct file that: for all atomic positions, 1/3 and 2/3 are exactly 0.

[Wien] GGA+SO for AFM NiO

2012-02-08 Thread bruce.tian
atom number,e-lo,de (case.in1), repeat NX times 0 0 0 0 0number of atoms for which SO is switch off; atomslapwso -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120208/f003a6b9

[Wien] help required

2012-02-08 Thread Ghosh SUDDHASATTWA
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[Wien] help required

2012-02-08 Thread arqum hashmi
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[Wien] GGA+SO for AFM NiO

2012-02-08 Thread Lyudmila Dobysheva
On 8 Feb 2012 10:40:01 bruce.tian wrote: SO. everything is ok. Then I ran SCF with SO and I got error message ... forrtl: severe (64): input conversion error, unit 5, file /home/lapw/NiO-test1/NiO-test1.inso From here you can see that an error is in the file case.inso. Namely: NX

[Wien] help required

2012-02-08 Thread Tomas Kana
Dear Arqum Hashmi, In my opinion, the rotation is usually identity which means a unity matirx and you manily need to determine the translation vector that shifts the spin-up atoms to spin-down atoms. Like in BCC Chromium: 1 0 0 0.5 0 1 0 0.5 0 0 1 0.5 Regards Tomas K.

[Wien] help required

2012-02-08 Thread arqum hashmi
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[Wien] Reg:structure generation

2012-02-08 Thread Swetarekha Ram
Si2=0,0.5,0.26503 -- Swetarekha Ram, -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120208/f74e7191/attachment.htm

[Wien] Reg:structure generation

2012-02-08 Thread Stefaan Cottenier
I guess that when you say you expect 2 formula units per unit cell, you mean 2 formula units per *conventional* unit cell. However, WIEN2k needs only the *primitive* unit cell. For a body centered group as this one, the primitive cell is one half of the conventional one. Stefaan On

[Wien] lapwso crash

2012-02-08 Thread Nilton
/N, Bairro Novo Horizonte CEP 44036900 - Feira de Santana, Bahia, Brasil Tel./Fax +55 75 31618086 http://www2.ecomp.uefs.br/ http://www.uefs.br/portal -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120208

[Wien] help required

2012-02-08 Thread Peter Blaha
No, this matrix is NOT always the identity + a translation. If you are not familiar with symmetry (eg. cannot understand which symmetry operations would transform in Si the two atoms into each other), than just forget the AFM option and just run it as spin-polarized case. Just meke sure that

[Wien] lapwso crash

2012-02-08 Thread Peter Blaha
Wrong case.inso file ??? Am 08.02.2012 20:49, schrieb Nilton: Dear wien users, I am calculating band structure of PbS with SO coupling. When I run lapwso I got the error mensage

[Wien] help required

2012-02-08 Thread arqum hashmi
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