Re: [Wien] elastic canstant

Dear Baghdad, Your data file ( VstVene) is not correct.If you choose 5 strains, that file (VstVene) should contain 5 lines of data in the form of the amount of strain and the amount of energy related to it. But, you have 2 lines of data. With best?Morteza Good evening Please doctor, how c

Re: [Wien] elastic

Hello,In the script-elastic subdirectory type chmod  +x  * and press enter key. With best Morteza Sent from Yahoo Mail on Android On Sat, Sep 30, 2023 at 0:20, Baghdad Sehoul wrote: Hello I am in the process of calculating the elastic properties, but I encounter this problem and there is

[Wien] Elastic constants of a surface(2D material)

Dear Wien2k users Can you guide me how i can calculate elastic constants of a surface or two-dimensional materials using Energy approach? With best Amir___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/list

Re: [Wien] Elastic Constants of Trigonal Systems

tic tensor,especially in trigonal systems.best regards,jürgen Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von "yasir javed [yjave...@gmail.com] Gesendet: Donnerstag, 22. September 2016 07:22 An: wien@zeus.theochem.tuwien.

[Wien] Elastic Constants of Trigonal Systems

I am new to WIEN2k. I am in need for help from the experts in finding the elastic constants. I am interested in finding out the elastic constants of trigonal systems by WIEN2k. There are packages available for hexagonal, tetragonal, orthorhombic and cubic systems. What should I do for Trigonal sy

Re: [Wien] ELASTIC CONSTANTS OF CUBIC COMPOUND

I have sent you email with step by step guide already got from Gavin Abo. As the file size is big so can not go through this email. On Sun, Dec 20, 2015 at 8:01 AM, Nazia Erum wrote: > Hello, > Prof. Blaha and wien2k user, > > I want to calculate cubic constants of a cubic perovskite compound w

Re: [Wien] Elastic constant calculation for tetragonal system

gt; -- Původní zpráva ------ >> Od: Muhammad Sajjad >> Komu: wien >> Datum: 16. 12. 2015 15:49:50 >> Předmět: [Wien] Elastic constant calculation for tetragonal system >> >> Dear all >> Can we use same method to calculate elastic constant f

Re: [Wien] Elastic constant calculation for tetragonal system

> http://www.electrochemsci.org/papers/vol8/81112252.pdf > > Best regards > > Tomas > > > -- Původní zpráva -- > Od: Muhammad Sajjad > Komu: wien > Datum: 16. 12. 2015 15:49:50 > Předmět: [Wien] Elastic constant calculation for tetragonal system > > Dear a

Re: [Wien] Elastic constant calculation for tetragonal system

Dear Muhammad, try this link:  http://www.electrochemsci.org/papers/vol8/81112252.pdf  Best regards  Tomas  -- Původní zpráva -- Od: Muhammad Sajjad Komu: wien Datum: 16. 12. 2015 15:49:50 Předmět: [Wien] Elastic constant calculation for tetragonal system " Dear all

[Wien] Elastic constant calculation for tetragonal system

Dear all Can we use same method to calculate elastic constant for tetragonal system as we do for cubic system? -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.

Re: [Wien] elastic-under-pressure-guide

von ‪Amir lot‬ ‪‬ [lot.a...@yahoo.com] Gesendet: Mittwoch, 21. Oktober 2015 06:14 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] elastic-under-pressure-guide Dear Wien2k users, Can you guide me for finding equations of elastic constants under pressure? For example for cubic compounds and for fi

[Wien] elastic-under-pressure-guide

Dear Wien2k users,Can you guide me for finding equations of elastic constants under pressure?For example for cubic compounds and for finding C44 under strain as: 1      delta       0 delta   1          0 0         0       1/(1-delta^2) the equation will be as:E(V,delta) = E(V0,0)+V0(2C44*delat^2

Re: [Wien] elastic-under-pressure

For non-zero pressure there is a correction for most elastic constants. The "ELAST" package in wien2k should have this included, while IRelast has not yet. On 10/19/2015 09:07 AM, ‪Amir lot‬ ‪ wrote: Dear Wien2k users, Can you guide me for finding equations of elastic constants under pressure?

[Wien] elastic-under-pressure

Dear Wien2k users,Can you guide me for finding equations of elastic constants under pressure?For example for cubic compounds and for finding C44 under strain as: 1      delta       0 delta   1          0 0         0       1/(1-delta^2) the equation will be as:E(V,delta) = E(V0,0)+V0(2C44*delat^2

Re: [Wien] Elastic constant calculation for cubic case

Does it print the C values (C11+2C12, C11-C12, and C44)? If so, what are they? On 1/11/2015 3:47 AM, Subhasis Samanta wrote: Dear all, I tried to calculate the elastic constants of cubic spinel structure using the IRelast package provided in wien2k 14.1 version. When I ran the comm

[Wien] Elastic constant calculation for cubic case

Dear all, I tried to calculate the elastic constants of cubic spinel structure using the IRelast package provided in wien2k 14.1 version. When I ran the command C_ana_elast_lapw, I encountered the following error. Runtime warning (func=e, adr=123): scale too large, set to 2147483647 Fa

Re: [Wien] elastic properties problems

The reason for the error "ls: pas de correspondance" (French) or "ls: No match" (English) is probably because the command ls eos_*.struct | cut -c 1-9 in eos.job cannot find the eos_*.struct files. I believe the eos_*.struct files should be created by elast_setup (when it internally executes

[Wien] elastic properties problems

Dear Wien2k users, I'm using Wien2k_13 and i have this prob when i try to execute the eos.job after the elast_setup " ls: pas de correspondance " ! ___ Wien

Re: [Wien] elastic-phase_transition

Did you read the information at the links: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10833.html http://www.wien2k.at/reg_user/unsupported/(Elastic constants under Physics) http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10641.html On 7/9/2014 3:55 AM

[Wien] elastic-phase_transition

Dear Prof. Blaha, Is there a Package for finding elastic constants of symmetries with WIEN2k? Is there a Package for finding the Pressure of phase transition with WIEN2k? Your's Mahdi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http:

Re: [Wien] elastic-pressure

You can find information that can help you with this error in the trouble shooting section of Wien2k usersguide [http://www.wien2k.at/reg_user/textbooks/usersguide.pdf], FAQ on the Wien2k website [http://www.wien2k.at/reg_user/faq/qtlb.html], and by searching the mail archive [http://www.mail-

[Wien] elastic-pressure

Dear Wien2k users, I run cubic LaS compound for elastic properties at 0 GPa pressure, It running well. Then I run LaS for pressure (5, 10 and 15) GaP follow user guide, all the commands executed without any sort of error and without any warning. the commands given below here init_elast_pressure

[Wien] elastic

Dear all I have a calculation the elastic properties a spin polarization  by wien2k-11  I am getting this error  eos___0.0 DSTART ENDS 3.9u 0.0s 0:03.92 100.0% 0+0k 0+424io 0pf+0w hup: Command not found.  LAPW0 END LAPW1 - Error >   stop error ERROR status in eos___0.0   what and where is the

[Wien] elastic constants of magnetic materials

Dear support, is it necessary to perform magnetic calculation for getting elastic constants of magnetic materials. Yours sincerely Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL:

[Wien] elastic constants of magnetic materials

Dear Jameson, How are elastic constants defined or calculated? The second derivative of total energy with respect to the applied strains are elastic constants. Therefor, every component has influence in the *total energy* should take into account. Thus, the answer to your question is *YES* . The B

[Wien] elastic properties with MBJ

The MBJ potential should be used only for the calculation of the electronic and magnetic properties, but not for quantities which involve the total energy like the elastic properties. MBJ is only a potential and there is no associated functional (LDA was arbitrarily chosen as the energy funtional f

[Wien] elastic properties with MBJ

Dear Wien2k users, How can the elastic properties calculated using the MBJGGA? please help me in this case. Sincerely Yours, Shahram Soleimanpour -- ?? ??? ?? ??? ??? ??? ?? ? ??? ? ?? ?? ?? ??? ?? ??? ?? ? ?? ??? ? ? ??? *$h at hr@m* -- next part -

[Wien] Elastic constants calculaions for HCP structure

Dear Wien2k users, I am PhD student and I and now I am performing calculations by means of WIEN2k code. The purpose of my calculations is to get the elastic constants for Titanium HCP-phase. I am using the Package for calculating elastic tensors of hexagonal made by Prof. Morteza Jamal. I am run

[Wien] Elastic constants for Orthorhombic Case (128 atomSupercell)

en.ac.at] *On Behalf Of *Rostam** ** > Golesorkhtabar > *Sent:* Saturday, October 01, 2011 10:31 PM > *To:* ****A** **Mailing list** **for** **WIEN2k** **users > *Subject:* Re: [**Wien**] Elastic constants for Orthorhombic Case (128 > atomSupercell) > > ** ** >

[Wien] Elastic constants for Orthorhombic Case (128 atomSupercell)

: Saturday, October 01, 2011 10:31 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Elastic constants for Orthorhombic Case (128 atomSupercell) Dear Ghosh, My name is Rostam Golesorkhtabar. I am PhD student of Claudia Ambrousch-Draxl, during my PhD we have developed a code, ElaStic, which is

[Wien] Elastic constants for Orthorhombic Case (128 atom Supercell)

Dear Ghosh, My name is Rostam Golesorkhtabar. I am PhD student of Claudia Ambrousch-Draxl, during my PhD we have developed a code, ElaStic, which is able calculate the elastic constants (ECs) for every space-group number with exciting, WIEN2k, and Quantum espresso codes with energy and stress metho

[Wien] Elastic constants for Orthorhombic Case (128 atom Supercell)

Dear Wien2k users, I created a 128 atom supercell in wien2k subsequent to which the symmetry reduced to Space Group 51. I would like to calculate the elastic constants of this structure. Can anybody suggest the methodology in Wien2k? Any suggestions would be helpful SG --

[Wien] elastic constants calculaions for hexagonal structure

Respected Prof. Blaha and Dear all Wien2k users Sir, Presently I am doing calculations for elastic constants for hexagonal structure (wurtzite). For this I have installed hexagonal elastic constant package according to instructions given users mannual for this and start calculations in hexagonal

[Wien] elastic constants of tetragonal structure

Dear wien2k users: I want to calculate elastic constants of tetragonal structure with wien2k. How should I deal with it in wien2k? -- Ph.D. Candidate Yaojun Shi College of Materials Science and Engineering Nanjing University of Science and Technology Nanjing 210094, P. R. China Tel/F

[Wien] elastic constants of hexagon

Hi, If your system is like graphene or graphane, elastic constants ( C11 and C12 ) can also be calculated in rectangular unit cell as in http://arxiv.org/abs/0908.2887 . That paper also explains a method to calculate in-plane stiffness and Poissons's Ratio. If you are interested, ? can give yo

[Wien] elastic constants of hexagon

Dear everyone: I have try to calculate the elastic constants of hexagon ,can someone tell me whether it is possible to calculate the elastic constants of hexagon? chenyang Grinm -- next part -- An HTML attachment was scrubbed... URL:

[Wien] elastic constant

I cannot verify these problems. Starting with your init-struct file, I get proper rhomb.struct and no errors. LinYan Li schrieb: > Dear Stefaan, > I want to calculate the elastic constants of flurite CaF2, but I meet > the following errors: > > **

[Wien] elastic constant

Dear Stefaan, I want to calculate the elastic constants of flurite CaF2, but I meet the following errors: INITIALIZATION for RHOMBOHEDRAL CALCULATIONS ***

[Wien] Elastic stifness constant

Respected Sir, can I calculate the elastic stifness constants at different pressure using elast utility. Help me. Pradeep Professor U P Verma School of Studies in Physics Jiwaji University, Gwalior 474011 Phone: 0751-4016782 (O) e-mail : upv at mantrafreenet.com, upv at airtelbroadband.i