[Wien] Curie temperature
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. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120125/207dec4f/attachment.htm
[Wien] optical properties
Thank you Prof.Blaha. From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at 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? Treat yourself at a restaurant, spa, resort and much more with *Rediff Deal ho jaye! http://track.rediff.com/click?url=___http://dealhojaye.rediff.com?sc_cid=mailsignature___cmp=signaturelnk=rediffmailsignaturenewservice=deals* * ___ 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/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110623/9863c12d/attachment.htm
[Wien] optical properties
Dear WIEN2k users,I am using WIEN2k version 8. I am going to update to version 11.1.Usingnbsp; 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, Inbsp;did init_lapwnbsp; and run_lapw . After running these two I saved the files and then I did initso_lapw. ( no inversion symmetrynbsp; was noted)The two filesnbsp;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.nbsp;This stopped with error.The error given is:L2main -QTL-B errornbsp;My inputs for case.inso are given below.WFFIL4nbsp; 0nbsp; 0-10.nbsp;nbsp;nbsp;nbsp; 1.5nbsp;nbsp;nbsp;nbsp;nbsp; 0nbsp; 0nbsp; 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 runningnbsp;OPTIC.nbsp;Thanking you in advance.Banu -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110621/3373cb2c/attachment.htm
[Wien] electron density plot
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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110527/745abaf1/attachment.htm
[Wien] Installation of WIEN2K
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. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080514/90d59e28/attachment.html
