[Wien] spin orbit calculation (problem with Wien2k_10)

[Gerhard Fecher]

why don't you give  numbers but NX or NX1 in youre .inso file ?

Ciao
Gerhard

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Mahmoud Farout [mq2021 at yahoo.com]
Gesendet: Sonntag, 24. Oktober 2010 19:07
Bis: A Mailing list for WIEN2k users
Betreff: Re: [Wien] spin orbit calculation (problem with Wien2k_10)

every thing going well
All Thanks to Dr Stefan and to any body like to help others

________________________________
From: Mahmoud Farout <mq2021 at yahoo.com>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Sent: Sun, October 24, 2010 5:49:37 PM
Subject: Re: [Wien] spin orbit calculation (problem with Wien2k_10)

I tried the Wien2k 10 the same error I face

>   stop error

lapwso             0804AE01  Unknown               Unknown  Unknown
libc.so<http://libc.so>.6          00B496D5  Unknown               Unknown  Unknown
lapwso             0804AEF1  Unknown               Unknown  Unknown
lapwso             08067847  Unknown               Unknown  Unknown
lapwso             08062281  Unknown               Unknown  Unknown
lapwso             080A023F  Unknown               Unknown  Unknown
lapwso             080A1DAD  Unknown               Unknown  Unknown
lapwso             0808CD8B  Unknown               Unknown  Unknown
lapwso             0808D407  Unknown               Unknown  Unknown
lapwso             080B7CEF  Unknown               Unknown  Unknown
lapwso             080F6DD5  Unknown               Unknown  Unknown
lapwso             080F7FDD  Unknown               Unknown  Unknown
Image              PC        Routine
       Line        Source

forrtl: severe (64): input conversion error, unit 5, file /root/WIEN2k/wien10_test/test2/test2.inso
 LAPW1 END
 LAPW1 END
 LAPW0 END

the file is in attachments
I just work with FCC structure so I make the direction
of magnetization in the plane  1  1   1
my structure is FeN     FCC   it is a test of spin orbit calculation
I fail till now , this is my first test




--- On Sat, 10/23/10, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:

From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
Subject: Re: [Wien] spin orbit calculation
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Date: Saturday, October 23, 2010, 8:38 AM

What about reading the UG ?

The new version WIEN2k_10  has a initso, which does it for you
automatically.

Am 23.10.2010 08:36, schrieb Mahmoud Farout:
> in the file *.inso
> 1    1     1  magnetization direction
> NX    number of atoms ......
> NX1  .........
>
> NX , NX1 must be edited?
> If yes , help me, what are their format?
> Numbers or what?
> I am trying -so calculation first time using FeN ,FCC crystal
>
> On Fri Oct 22nd, 2010 10:00 PM IST Mahmoud Farout wrote:
>
>> thank you
>> but I don't understand you
>> what did you mean by typo??
>>
>> --- On Fri, 10/22/10, Stefaan Cottenier<Stefaan.Cottenier at UGent.be>  wrote:
>>
>> From: Stefaan Cottenier<Stefaan.Cottenier at UGent.be>
>> Subject: Re: [Wien] WIEN(Spin orbit calculation)
>> To: wien at zeus.theochem.tuwien.ac.at
>> Date: Friday, October 22, 2010, 9:05 PM
>>
>>
>>> forrtl :severe(64) : input conversion error , unit 5, file ./root/........./test_so.inso
>>
>> 'input conversion error' : probably a typo in case.inso ?
>>
>> Stefaan
>>
>>
>>
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>>
>>
>
>
>
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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