Re: [Wien] Query regarding the k path selection for a supercell

ly waiting for your valuable suggestions!! Thank you!! https://drive.google.com/file/d/1lmvw5gHCu1toPvpE5jZC4lDNoCsANUaj/view?usp=sharing https://drive.google.com/file/d/138U3dxXZaIKrkuB4xXvWQj5MmtT0ME6_/view?usp=sharing -- With regards Anupriya Nyayban Ph.D. S

[Wien] Item shared with you: "AB0.75C0.25X3_YGZ.png"

I've shared an item with you: AB0.75C0.25X3_YGZ.png https://drive.google.com/file/d/138U3dxXZaIKrkuB4xXvWQj5MmtT0ME6_/view?usp=sharing=CJmtv74M=6197b459 It's not an attachment -- it's stored online. To open this item, just click the link above.

[Wien] Item shared with you: "AB0.75C0X3_GX.png"

I've shared an item with you: AB0.75C0X3_GX.png https://drive.google.com/file/d/1lmvw5gHCu1toPvpE5jZC4lDNoCsANUaj/view?usp=sharing=CPu6nb4J=6197b434 It's not an attachment -- it's stored online. To open this item, just click the link above. ___

[Wien] Query regarding the k path selection for a supercell

, the BZ as seen using xcrysden is not consistent with the BZ offered by the space group (2-P-1) for the case 1). Is it okay to continue with the BZ found using xcrysden? Thank you!!! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar

Re: [Wien] Doubts regarding the volume optimization of a triclinic cell

Dear Prof. Gavin and Prof. Marks, Thank you for clearing it to me. I have used the wrong formula ( http://webmineral.com/help/CellDimensions.shtml#.YXTy5SbhUlI) for the volume of a triclinic cell and this made me confused. -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT

Re: [Wien] Doubts regarding the volume optimization of a triclinic cell

) to be "a=18.508, b=39.835, c=40.199 Bohr; α=119.701◦, β=103.309◦, γ=90.0◦" and "24823.466 Bohr^3", respectively. I am confused about the initial volume which one I should consider and why is this dissimiarity? -- With regards Anupriya Nyayban Ph.D. Scholar Department of

[Wien] Doubts regarding the volume optimization of a triclinic cell

. But I am not able to find the suitable switch for the case b) in the optimize.job script. Your valuable suggestion is highly appreciated!! Thank you!! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ Wien mailing list

Re: [Wien] Confusion regarding supercell calculation

Dear Prof. Peter Blaha, Thank you for your kind response!! The system is orthorhombic in my case. May I follow the same procedure for this also ? -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ Wien mailing list

Re: [Wien] Confusion regarding supercell calculation

and find out the optimized one? Kindly help me to solve it! Thank you in advance!! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at

[Wien] Warning in total energy

Thank you!! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archiv

Re: [Wien] Confusion regarding supercell calculation

c/view?usp=sharing https://drive.google.com/file/d/1IuOxHlNdrOaNXaVnoFz1RC1C5Z74U8Yv/view?usp=sharing -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ Wien mailing list Wien@zeus.theochem.tuwien.

Re: [Wien] Confusion regarding supercell calculation

the bandstructure, I have found that there is a overlapping of different states and it looks very odd. Do I miss something or unfolding of the bandstructure could be a solution? Looking forward to hearing from you. -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar

Re: [Wien] Confusion regarding supercell calculation

Dear Prof. Gavin, Thank you for the information!! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

Re: [Wien] Confusion regarding supercell calculation

Thank you!! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archiv

Re: [Wien] Confusion regarding supercell calculation

Dear Prof. Marks, I have got a better view and thank you Prof. for the quick response!! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http

Re: [Wien] Confusion regarding supercell calculation

th regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archiv

Re: [Wien] Confusion regarding supercell calculation

, 9.25) respectively. These much changes of lattice parameter make me think twice. -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/m

[Wien] Confusion regarding supercell calculation

alculation and want to confirm whether the structure is okay or not before proceeding further. Kindly suggest me if I miss something!! Thank you!! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ Wien mailing list Wien@z

Re: [Wien] Problem for the bandstructure with PBE+SOC

Thank you Prof. Blaha and Prof. Marks!! -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING

Re: [Wien] Problem for the bandstructure with PBE+SOC

Dear experts and users, I have attached the file for te bandstructure below. Any suggestion is highly appreciated!! On Sat, 5 Jun 2021 at 13:45, Anupriya Nyayban wrote: > Dear experts and users, > > I have attached the file for te bandstructure below. > > Any suggestion is hig

[Wien] Problem for the bandstructure with PBE+SOC

spaghetti -p -so The steps from 2 to 10 are done from terminal and all steps are run without error but the bandstructure looks weird. I am unable to find whats going wrong. -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar

Re: [Wien] Error in parallel LAPW2

). Still, I am worried why the calculation has been stopped for my case only. On Sat, 27 Mar 2021 at 21:13, Anupriya Nyayban wrote: > Dear Prof. Marks, Fecher and Gavin > > ,Thanks a lot for your valuable additional comments and help!! > > I have checked the dayfile and case.outp

Re: [Wien] Error in parallel LAPW2

, the struct file for +10 is attached below. On Thu, 25 Mar 2021 at 12:34, Anupriya Nyayban wrote: > Dear Prof. Blaha, > > > Thank you very much for the help!! > > First, I have activated both min and run_lapw in optimize.job to find the > energy of the relaxed one, and could re

Re: [Wien] Error in parallel LAPW2

n have scf with the optimized lattice parameters. converged RKmax and Kmesh? On Wed, 24 Mar 2021 at 17:42, Anupriya Nyayban wrote: > Dear experts and users, > > In addition to the above information, I want to mention that commands used > in optimize.job script are "min -I -j &q

Re: [Wien] Error in parallel LAPW2

w2". The scf calculations have been > completed for the volume changes of -10, -5, 0, 5%. > > Looking forward for your suggestion. > If you need any additional information please let me know. > > Thank you in advance. > > -- > With regards > Anupriya Nyayban > Ph.

[Wien] Error in parallel LAPW2

. Looking forward for your suggestion. If you need any additional information please let me know. Thank you in advance. -- With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar ___ Wien mailing list Wien@zeus.theochem.tuwien.

[Wien] Convergence of internal degrees of freedom in the strained configuration

as -2, -1, 1, 2, 3 (%) without the unstarined one (i.e. 0%), then is there any change in the values of final elastic coefficients after analysis? Thank you in advance. With regards Anupriya Nyayban Ph.D. Scholar Department of Physics NIT Silchar

[Wien] Confusion regarding the convergence of a supercell and the parallel calculation

whether we are using the system maximally for the calculation or not. I am using parallel calculation for the first time. Looking forward to your valuable opinion. Thank you in advance. -- With regards Anupriya Nyayban Ph.D. Scholar Department of