Re: [Wien] Regarding supercell calculations

No, those parameter will remain unchanged and you do not need to be worry about it. On Fri, Jan 1, 2016 at 7:22 PM, mandeep hooda wrote: > Dear Ahmad Sir >I have not done step 2 i.e. removing of TiC.struct > file and renaming supercell structure

Re: [Wien] Requestion: Problem in Gap value??(semiconductor not mettalic)

Is that possible to say just a ratio of the calculation done? is this calculations performed in k-point parallel mode? Are the number of used cores are 6? On Sun, Sep 27, 2015 at 11:15 PM, Laurence Marks wrote: > Maybe. We can only make suggestions for you to test. >

Re: [Wien] Electronic Structure of CoP3

Dear Banaras Khan, Look for literature and make sure whether anybody is reported the band structure of CoP3 skutterudites showing band crossing gap? Ahmad On Tue, Dec 31, 2013 at 8:13 PM, Banaras Khan banarasphysic...@gmail.comwrote: Dear WIEN2k Members I am working on CoP3 skutterudute

Re: [Wien] (no subject)

Dear Mona, Make sure you need to use x irrep for your system; else, you may skip this step. Ahmad On Tue, Apr 2, 2013 at 3:10 PM, Mouna Mesbahi mouna.mesb...@yahoo.frwrote: Hello ; I have a calculation with mbj potential of II– (VI)2 dichalcogenides all steps ends well but in the band

[Wien] Re :

*Dear Ms Mona Mesbahi,* * * *First, you should look at the other literatures, maybe you can find its structure for lower temperatures, or it perhaps is stable for this temperature interval.* * * *Second, I do not know why I recive your e-mails as Spam list!* * * *Best,* *Ahmad Gharleghi* 2012/4/2

[Wien] [Wien2k] AFM calculation

in the structure file it is 90 !!!; also as this one does not have struct_supersgroup, I could not go on anymore!* *I will be so thankful if anyone can guide me more clearly how to construct the case.struct_supergroup for CaMnO3, or similar structure such as Ca1-xPbxMnO3.* * * *Best Regards,* *Ahmad

[Wien] Vec2old_LAPW

, Laurence Marks L-marks at northwestern.eduwrote: The normal file name is vec2old_lapw -- please note the lower case. Did your emailer convert to upper case? Do you have an upper-case Vec2old_LAPW or a lower case vec2old_lapw? (Unix is case sensitive.) 2012/3/27 ahmad gharleghi ah.gharleghi

[Wien] Vec2old_LAPW

the command Vec2old_LAPW command notnfound means here, or what is the problem and its solution?* *Meanwhile, I checked the $WIENROOT diractory, and I saw the file Vec2old_LAPW exist over there!!* ** *Thank you so much in advance.* *Ahmad Gharleghi* -- next part -- An HTML

[Wien] thin films

*Dear *Ant?nio Vanbderlei dos Santos, Just to be sure about any mistake in your structure, is your fourth atom N 4, or Ni4? * * *Ahmad Gharleghi* On Wed, Feb 15, 2012 at 5:50 AM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: There is no information which could give a hint about

[Wien] Happy New Year

*Dear Professor Peter Blaha and all Wien2k Users,* *I wish a Happy New Year for You, all Wien2k developers and users, too.* *With the Best Wishes,* *Ahmad Gharleghi* -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien

[Wien] using wien2k for structures contain defects, voids, ...

, it was not possible!* *Noteworthy, I have tried to find the answer among FAQ; but it was unsuccessful.* *I do appreciate for any detailed information.* *Ahmad Gharleghi* -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien

[Wien] using wien2k for structures contain defects, voids, ...

] *On Behalf Of ***ahmad**gharleghi *Sent:* Thursday, November 24, 2011 11:36 AM *To:* Wien at zeus.theochem.tuwien.ac.at *Subject:* [**Wien**] using wien2k for structures contain defects, voids, ... ** ** *Dear all wien2K Users,* *I hope you are all happy.* *My question backs

[Wien] Invitation to connect on LinkedIn

LinkedIn Ahmad Gharleghi requested to add you as a connection on LinkedIn: -- Saeid, I'd like to add you to my professional network on LinkedIn. - Ahmad Accept invitation from Ahmad Gharleghi http://www.linkedin.com/e/hkdd2o

[Wien] Invitation to connect on LinkedIn

LinkedIn Ahmad Gharleghi requested to add you as a connection on LinkedIn: -- Saeid, I'd like to add you to my professional network on LinkedIn. - Ahmad Accept invitation from Ahmad Gharleghi http://www.linkedin.com/e/hkdd2o

[Wien] Phonon Package!!

Dear Professor Blaha, Sorry for asking so many questions; believe me I could not understand it! If you do not have Phonon Package separately, maybe you mean it is not separate from Wien2k Package; is it true? Else, what the following information may mean about phonon properties that can be

[Wien] Phonon Package!!

*Dear *Ghosh SUDDHASATTWA, Thank you so much for explanation. Ahmad Gharleghi 2011/10/18 Ghosh SUDDHASATTWA ssghosh at igcar.gov.in ** ** ** ** ** ** ** Phonon package is available from Prof.** **Parlinski?s website. You have to contact him separately. It is a *separate* code

[Wien] Which computer operating system?

*Dear all Wien2K users,* We are going to purchase the latest version of Wien2K and a computer with the following characteristics: Intel Core i7-2600 3.40 GHz (6-core)+ 20Gb(Ram) May you please guide us in the following questions? 1- Is it a well-assembled computer system that we are going to

[Wien] Thank you- there is another question!

*Dear Professor. P. Blaha,* Thank you so much for reply. About my third question about phonon package, as I have understood, there are two methods to get it; we may purchase it from your center or offer it from the other group who has this code; is it true? If so, may you please let me know its

[Wien] Some Question about Wien2K Package!

of such systems? Third, for thermal conductivity (at least Lattice share) calculations, can I use this package to calculate required information or parameters at different temperatures? Thank you so much in advance. With the Best Regards, Ahmad Gharleghi -- next part