ABINIT Discussion Forums

Hello abinit users,
how can I choose the spinat parameter for a system with 48 carbon atoms and 6 hydrogen atoms !!
thank you so much for your reply.

Hello,
how can I choose the spinat parameter for a system with 48 carbon atoms and 6 hydrogen atoms !!
thank you so much

Dear all, I have some questions about the output files if you can help me: what information they should get from the output files: t3xo_DS1_DEN, t3xo_DS2_DEN, t3xo_DS1_WTK, t3xo_DS2_WTK? How can we analyze these output files and see the results obtained? I have already converted these files with the...

Hello,
I tried with reduced coordinates
xred
0 0 0
1/3 1/3 0
0 0 0.21
2/3 1/3 0.21
and ngkpt 16 16 4 but still no good result for the band structure.
 I would be grateful if you could help me to get the good coordinates to plot the band structure of graphene bilayer.
Best regards

Dear Simon, this is my complet input file: ndtset 2 chkprim 0 kptopt1 1 ngkpt1 4 4 4 prtden1 1 toldfe1 1.0d-11 iscf2 -2 getden2 1 kptopt2 -3 nband2 8 ndivk2 30 30 30 kptbounds2 0.000 0.000 0.000 0.000 0.500 0.000 -0.333 0.667 0.000 0.000 0.000 0.000 tolwfr2 1.0d-18 enunit2 1 prteig2 1 ixc 1 nstep 10...

Dear abinit users, I tried to calculate the band structure and DOS of graphene bilayer but I could not even have the non-degenerate bands near the Fermi level. I would be very grateful if you can show me what are the parameters who I can modify to draw the curve of good band structure of graphene bi...

Thank you very much for your reply Mr matthieu

I would like to get your Email adresse for contacting you

best regards.

Dear spamrefuse Just to clarify my situation, my subject is graphene crystal, and I want to draw the geometry and have the coordinates for the return xangst parameter in the input file of ABINIT. Does VDM can do this job and for the output file is that it allows to trace the DOS and band structure o...

Dear all,
how I can see the crystal structure of input data and know that xangst coordinate chooses give the geometry considered.
ie, is there a softwear to visualize ABINIT input and output file.
best regards

Dear Mr gonze,

Thank you very much Mr Gonze for your reply.

Best regards

Is there a specific document in the tutorial to read this information !
Best regards

Dear all, I am a beginner in the ABINIT code, ABINIT implements a variable Ecut-off that is repeated in each file and on which I ask the question. 1.What is the physical meaning of this variable. 2.How to choose the value of this variable for each system, is that it depends on the number of atoms or...

Hi, When I slip (abinetcdf.exe) in the DOS window and I type enter, I see the message Test OK ... .. So after, when I slip (abinis.exe) in the DOS window and I type enter, it gives me the following message: Give name for formatted input file: So I wonder where I can find the names of these files bec...

Dear all, I want to install the code of simulation ABINIT under Windows XP but, unfortunately, the packages having the extension .tar.gz that I have downloaded from official website m seem work only in Linux. I have also tried to install the version abinit-5.8.4 that I have downloaded from the site ...