ABINIT Discussion Forums

Dear Eric,

I thank you for useful discussions.

Best wishes.

Dear Eric, Thank you very much for your reply before anything else. I think you're talking about figure 5b. I have calculated for tetragonal BaTiO3 and obtained a result as you indicated in Figure 5b. but I want to get a curve like the one below. if you share your advice and suggestion in this matte...

Dear Abinit user,

Is there anyone who has calculated the hysteresis curve for a ferroelectric material?
I calculated, but I got a straight line, I could not get the hysteresis curve.

Dear Igor, Thanks you very much your response, 1) All the parameters used in this calculation is experimental parameters. Firstly I calculated ecut, then in order to optimize acell parameters, I used experimental values such as acell, xred, angdeg... 2) I also want to calculate both acell and xred, ...

Dear abinit users, I'm trying to calculate acell parameters of DyMnO3 compound. It stopped working after a few steps and asked me to raise as dilatmx= 1.09 .When I set dilatmx=1.09, calculation stopped again. and give me error as following.. I attached my input file. How can I solve this problem? c ...

Dear Alian, First of all, thank you for your reply. My srtucture has C2/c (No:15) space group and Z=4. in unit cell of Eu2(MoO4)3, There are 2 Eu atoms, 3 Mo atoms and 12 O atoms. namely Eu2Mo3O12. in this instance, When is Z=4, Should not Eu2(MoO4)3 has 68 atoms in unit cell. I apologize for you. B...

Dear abinit users, I am trying to calculate some properties of Eu2(MoO4)3, but it give me error as following. can you help me for correct input file. My input file is following. thanks a lot. ERROR: chkinp: ERROR - Atoms number 1 and 5 are located at the same point of the unit cell (periodic images ...

Dear Maxim,
thanks your reply.

then how should I define acell or rprim of crystals. If I define acell as a=18.6 b=18.6 c=3x18.6=55.8, is it correct.

Dear Maxim I want to create 1x1x3 supercell of Bi2S3. İts space group R-3m (#166).But I dont know how I creat 1x1x3 süpercell (along z-axes).my input file is as a following. Can you help me to do 1x1x3 supercell. Best regards... # Bi2Se3 : computation of the total energy # Convergence with respect t...

Dear abinit user I want to do ecut calculation of Bi2Se3, but Abinit give me an error message as following. Also I attached my input file. Best regards... chkinp: ERROR - Atoms number 1 and 3 are located at the same point of the unit cell (periodic images are taken into account). Action: change the ...

Dear Josef W. Zwanziger Firts of all, thank you very much your reply I had done a response function calculation before and I obtained some constants such as elastic constants, static and optic dielectric constants, nonlinear optic coefficients. Can I obtain elasto optic coefficients from this consta...

Dear abinit user,

I am trying to calculate elasto-optic coefficients of some materials. how can I calculate elasto-optic coefficients in abitinit? which parameters do I need to use to be calculated elasto-optic coefficients and which lesson can help me for elasto-optic calculation?

Dear Dr Kane, First of all, thank you very much for your reply, I calculated bulk band structure. I don't know how is done a slab. I only need an input file example how is done a slab. Before I have studied input file for bulk band strucure is following. How do I need to edit this input file for sur...

Dear abinit user. I would like to calculate surface band structure of materials. Abinit can calculate surface energy of materials, but I don't know whether it calculate surface band structure. is there anyone that calculated surface band structure before.if there is, can yo send me an input file for...

Dear psychologist

I try to calculate surface band structure of materials. ı don't know how it is calculated.

can you send me your input file for surface band structure.

Dear abinit user. I would like to calculate surface band structure of materials. Abinit can calculate surface energy of materials, but I don't know wheter it calculate surface band structure. is there anyone that calculated surface band structure before.if there is, can yo send me an input file for ...

1) run" python AbinitBandStructureMaker.py t35.out " 2) set up valence band numbers in "t35.out.dbs" files(it generally generate much band number than valence bands. so you should valence band numbers set up for your materials valence band numbers) 3) run "python AbinitBandS...

Dear User I try to calculate ecut of BiMnO3 in room temperature. I use atomic positions in literature of BiMnO3 but log file give me error. it says chkprimit : ERROR - According to the symmetry finder, the unit cell is NOT primitive. The multiplicity is 2 . The use of non-primitive unit cells is all...