[Wien] A intherface to ATAT
Dear Juergen Spitaler: I write to you to ask whether the interface code between the WIEN2K and ATAT had done,I really need it.can you give me a trial version. Thank you! Chumaoyou Beijing General Reserch Institute For Nonferror Metals ?2009-08-10?"Juergen Spitaler" ??? An interface between WIEN2k and ATAT has been developed in our group and will be available in a few weeks, after some final testing and clean-up. We will inform you via the WIEN2k mailing list as soon as we are ready. Juergen Spitaler wien2k_ocm wrote: Hi,: I am a user of your WIEN2K Code,I write to you to ask whether there is an interface with WIEN2k code to Alloy Theoretic Automated Toolkit (ATAT) Code,the ATAT code told me that WIEN2K had writen a interface batween ATAT and WIEN2K, my main object is to calculate the vibration and electornic entropy .if there is not an interface ,how can I use the output of WIEN2K to calculate these ? Thank you ,I wish you advice. Chumaoyou Beijing General Reserch Institute For Nonferror Metals ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr. J?rgen Spitaler Material Center Leoben and Chair of Atomistic Modelling and Design of Materials, Leoben University Franz-Josef-Stra?e 18 8700 Leoben Tel.: ++43 (0)3842 402 4404 E-Mail: juergen.spitaler at unileoben.ac.at -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090912/04711f60/attachment.htm>
[Wien] Lindhard function
Dear Wien2k users, How is it possible to get a dielectric function in the Lindhard approximation, especially its local meaning for the specified atom in a unit cell? Thanks in advance, Oleg Artamonov.
[Wien] How is VCOUL calculated?
All you need to change is case.in0 Substitue NR2V by R2V(leave TOT unchanged) John Rundgren schrieb: > Dear WIEN2k users, > It seems that w2web has no option for producing case.vcoul, so I consult > User's Guide 7.1.3. It says that TOT can be replaced by COUL (line 1) and > NR2V by R2V (line 2). > > However, w2web generates three files containing the switch TOT, in the > following order, > case.in0_st > case.in0 > case.in0_std > First question, shall TOT be replaced by COUL everywhere or in special > place(s)? > > I have found one instance where SCF works after modification, but, > unfortunately, an empty case.vcoul results. > > The right commands for generating case.vcoul would be infinitely welcome. > Best, > John > > John Rundgren > Department of Theoretical Physics, Royal Institute of Technology (KTH), > AlbaNova University Center, SE-10691 Stockholm, Sweden > fax +46 8 5537 8216, voice +46 8 5537 8171, > home page http://www.theophys.kth.se/~jru > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
