ABINIT Discussion Forums

Hi all members, i'm using calculation of elastic constants for ternary material of Zinc blend structure, in input file i used: occopt 1 the calculation stopped and show me this error: --- !ERROR message: | In a non-metallic case (occopt<3), for a RF calculation, if the eigenvalues are degenerate, th...

Hello dear users, i try to use calculation of elastic proprieties of CdTe in the Zinc blend phase, i used this in input file rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 ntypat 2 znucl 48 52 natom 2 typat 1 2 xred 0.0 0.0 0.0 1/4 1/4 1/4 so the calculate not start; the error showed this: after this i t...

Hello users, i have a question about using optic calculation with VCA methode, is there special input variables. For me, i use just this for A1-x Bx C alloys with Zinc blend structure 'for this (X=0.5) : natom 2 ntypat 2 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 xred 0.0 0.0 0.0 1/4 1/4 1/4 typat 1 ...

Dear All members , I need your advise regarding plotting the Band Structure in ABINIT by using gnuplot . I have made the .dbs and .agr files by using AbinitBandStructureMaker.py. finally i got a band structure plotting by Xmgrace, so my question i want to plot it by gnuplot so please advice me! than...

Sorry, just faul; i didn't see it but i think it's turn with occopt 1

Dear Abinit users Hello, I used calculation of CdZnTe alloy material by using LDA approximation and PAW calculation but calculation in Znic blend structure. so, for x=0.5 between Cd & Zn i take Cd ( 2 atoms), Zn (2 atoms) and Te (4 atoms). for that, i take rprim & xred : [ rprim 1/2 1/2 0 -1...

Dear Abinit users Hello, I start calculation of CdSe material for opticals proprieties by using LDA approximation and PAW calculation but calculation don't running don't start, i didn't find where is the problem ? this is my input files is here, thanks a lot all members kind regards! M.Hocine TEDJINI

Dear all Abinit users, I'm using calculation of CdSe by Wurtzite structure with GGA PAW i successed in convergence of ecut & ngkpt with etotal but here i calculate etotal with acell convergence, abinit give me this eror after a long time of calulation --- !ERROR message: | out of memory in cg sr...

thanks A lot again, Now I understood that; thanks so how about Xred in 2nd option? spgroup 88 brvltt -1 scalecart 2*5.2429 11.3737 angstrom ntypat 3 znucl 20 74 8 natom 12 natrd 3 typat 1 2 3 xred 0 0 0.5 0 0 0 0.2414 0.1507 0.0856 Kind regards! M.Hocine TEDJINI

dear Mr Raul Laasner, thanks for reply for the website, it's easy to log it by google+ or mail like yahoo or by facebook, it's must to log it by this if you want to use this website ( m ), other way i still don't understand scalecart, what's does mean this values ?? : scalecart 5.2429 5.2429 11.3737...

Dear Mr raul_l, thanks a lot for your reply; Firstly, I understand all your input variables in your input but in your example i compared your values of this Material CaOZ4 with values in Materials project website ( see this link m ) i think there are not a same why ?, also about scalecart 2*5.2429 1...

Dear Abinit users Hello, i want to start calculation of material but i want to use spgroup without Xred or Rprim; also i read about natrd and brvltt and i try to use that without Xred and Rprim, but calculation don't running Abinit told me it must to put Xred; also i was reading all question here ab...

Dear Abinit users,
Hello,
i use my calculation of the band structure of CdSe by using GGA norm-conserving but now i change ndvism2 20 to ndivk2 10 10 10 10 10, so i have another band structure but with a same Eg and with 5 segments ( see the picture of band structure of CdSe).
thanks a lot

M.Hocine

Dear Abinit users,
Hello;
i start to calculate the band structure of CdSe by using GGA norm-conserving, so i have a problem in my results, how i solve it ?
thanks a lot

M.Hocine

Ah okay, i think by your example you can converge etotal with ( ecut and nkpt) and acell with (ecut and nkpt) ?
thanks a lot Mr.Jordan

Dear colleges, im new user, i use abinit for calculation materials my question is : is is true to use all convergence of ecut, acell and nkpt in the same file like this for example ( i mean this actions in same file "acell:? 3*11.489 acell+? 3*2 and ecut: 10.0 ecut +3 and ngkpt: 4 4 4 ngkpt+ 1 ...

Hi guys,

I started to use Abinit also i started to calculate the band structure of Silicon, for this i use lattice parameter a= 5.406 A° with cubic simple structure, so my question is it my results correct or no ? if no, if you can show me my faults.
thanks a lot.

regards!
M.Hocine Tedjini