[Wien] electron density plot

[shameem banu]

Dear Prof. Blaha,

I request you to kindly provide me the input for the electron density plot for 
the cubic structure along 100, 110 and 111 directions.Also?explain how to 
arrive 
at the?x-end and y-end details with respect to the origin.
I shall be grateful to you if you answer me as soon as possible.
thank you.

Dr.I.B.Shameem Banu
Professor and Head
Department of Physics
B.S.Abdur Rahman University
Vandalur, Chennai -48
Off : 044-22751347 Ext:256,257
?
H/P:9444642535
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[Wien] optical properties

[SHAMEEM BANU]

Dear WIEN2k users,I am using WIEN2k version 8. I am going to update to version 
11.1.Using  version 8, I have come across several research publications. 
So I tried to calculate the optical propertiesof GaAs for which I used the 
structure file given by this version. After fixing RMT, I did 
init_lapw  and run_lapw . After running these two I saved the files and 
then I did initso_lapw. ( no inversion symmetry  was noted)The two 
files case.inso and case.in1were created. Case.in1 was empty and case.inso 
was not empty.I edited case.inso and I performed run_lapw -so. This 
stopped with error.The error given is:L2main -QTL-B error My inputs for 
case.inso are given below.WFFIL4  0  
0-10. 1.5  0  
0  100I am a beginner in using WIEN2k and so It will be very useful to me 
if anyone helps me in overcoming this problem in 
running OPTIC. Thanking you in advance.Banu
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[Wien] optical properties

[shameem banu]

Thank you Prof.Blaha.





From: Peter Blaha 
To: A Mailing list for WIEN2k users 
Sent: Tue, 21 June, 2011 6:24:27 PM
Subject: Re: [Wien] optical properties

Hard to say anything.
Your description looks perfectly ok and if in these steps no error occurred, it 
should be ok.

Check the details of the error in lapw2, maybe this helps further.

Am 21.06.2011 13:52, schrieb SHAMEEM BANU:
> Dear WIEN2k users,
>
> I am using WIEN2k version 8. I am going to update to version 11.1.
>
> Using version 8, I have come across several research publications. So I tried 
>to calculate the optical propertiesof GaAs for which I used the structure file 
>given by this version.
> After fixing RMT, I did init_lapw and run_lapw . After running these two I 
>saved the files and then I did initso_lapw. ( *no inversion symmetry was 
>noted*)The two files case.inso
> and case.in1were created. *Case.in1 was empty* and case.inso was not empty.
> I edited case.inso and I performed run_lapw -so. This stopped with error.
>
> The error given is:
>
> *L2main -QTL-B error
> *
>
> My inputs for *case.inso* are given below.
>
> WFFIL
> 4 0 0
> -10. 1.5
> 0 0 1
> 0
> 0
>
> I am a beginner in using WIEN2k and so It will be very useful to me if anyone 
>helps me in overcoming this problem in running OPTIC.
>
> Thanking you in advance.
>
> Banu
>
><http://sigads.rediff.com/RealMedia/ads/click_nx.ads/www.rediffmail.com/signatureline.htm
> at Middle?>
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>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671? ? ? ? ? ? FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at? ? WWW: http://info.tuwien.ac.at/theochem/
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[Wien] Curie temperature

[shameem banu]

Dear Wien2k users,
Can we calculate the Curie temperature using Wien2k? If so how? Please this may 
be explained.
For Cr, I can not find case.inst in the wien2k manual and I request that this 
may be sent so that I can compare with the one I got.Few more examples may also 
kindly be sent.
Thank you.
Dr.I.B.Shameem Banu?Professor, Dept of PhysicsB.S.A. Crescent engg collegeIndia.
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[Wien] Installation of WIEN2K

[shameem banu]

Dear Dr.Peter Blaha,
   
  I would like to work WIEK2K in Federo Core 8 . What are the suitable intel 
   
  compiler  and MKL versions? Thank you for sparing your precious time.
   
  With regards
  DR.SHAMEEM BANU

   
-
 Explore your hobbies and interests. Click here to begin.
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[Wien] (no subject)

[shameem banu]

 
   
  I would like to work WIEK2K in Federo Core 8 . What are the suitable intel 
   
  compiler  and MKL versions? Thank you for sparing your precious time.
   
  With regards
  DR.SHAMEEM BANU

   
-
 Planet Earth is in the hot seat. Know more.
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[Wien] Wien2k user and a subsciber, finding error while posting mail to this.

[shameem banu]

Dear Wien2k users
?
The following error message I get when i tried to post mail
?
?The host 'SMPT' could not be found. Please verify that you have entered the 
server name correctly. Account: 'HTTP', Server: 'SMPT', Protocol: SMTP, Port: 
25, Secure(SSL): No, Socket Error: 11001, Error Number: 0x800CCC0D
?
Please guide me.
?
shameem banu
?
Wien2k user( beginner)


  Did you know? You can CHAT without downloading messenger. Go to 
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[Wien] modeling thin films

[SHAMEEM BANU]

Dear wien users,

I would like to learn how to model thin films using Wiek2k. Can the wien2k 
users kindly guide me in this.

Thank you.
Dr.Shameem Banu
Professor
B.S.A.university
India
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