ABINIT Discussion Forums

Mohamed, Cubic zirconia has fluorite structure, O has coordination number of 4 and Zr has coordination number of 8.

I am interested in studying defect clusters in yttria stabilized zirconia. Basically, I need to have 2 yttrium atoms to create 1 oxygen vacancy. But 2 yttrium atoms make my configurations complicated, I am wondering if I can add only 1 yttrium atom to create a vacancy and neutralize the system by a ...

Hi all,

I get this message all the time:

iofn2 : Please give name of formatted atomic psp file

What does it mean? What do I need to change?

Thank,
Amir

I have the answer to a part of my question, why toldff can't be used in optimizing the unit cell. Under the description optcell it says: if all the reduced coordinates of atoms are fixed by symmetry, one cannot use toldff to stop the SCF cycle. (Suggestion : use toldfe with a small value, like 1.0d-...

I have the same problem when I use toldff or tolrff as stopping criterion, but when I use toldfe it works fine. I also realized that if I use toldff in optimizing a unit cell it does not converge, but when I use toldfe it works fine. However, in the description of toldff it says "This is to be ...

Thank you very much Jordan. Very useful information.

Hi,

I am wondering if we can use CrystalMaker o visualize the result of our calculations. Can we change the format of our files o something that CrystalMaker can read?

Thanks

Than you very much Jordan

Hi. I am trying to find the lattice parameter of ZrO2. When I use toldfe=10^-12 i have no problem, but when I use toldff=5*10^-6 or tolrff=0.2 I get this error all the time, does not matter what my value for acell is: "The new primitive vectors rprimd (an evolving quantity) are too large with r...

Thank you Jordan. I appreciate it.

Thanks Jordan. I was looking for an answer like this to give my some view. If we can get a funding, we will go for nodes. Do you have any recommendation/advice on that?

Thanks for your time again

Cheers,
Amir

Hi. I am not sure if here is the right place for asking this question, but I couldn't find any other index more relevant. I'm running my jobs on university's HPC, but the queues are long. I will be working with systems containing 100-200 atoms. My question is if it makes sense to buy a workstation w...

Thank you very much. I just wanted to make sure that I am doing everything right and my input file contains all the necessary variables.

I ran the simulation with norm conserving pseudopotential and it took less than 3 hours. Does PAW really take that longer?

Hi, I want to calculate total energy of a 2*2*2 supercell of doped ZrO2. Could someone please check the input file? It takes about one day to do the calculations, I am wondering if it is normal or there is any way that I can make it faster. (To make the post short I removed the coordinates of atoms)...

Dear Jordan, Yann, jbeuken,

Thank you very much. I could finally do it! Thanks for your help. I appreciate it. You will see more questions from me from now on!

Dear all, Thanks for your help. But I still have some problems. I decided to delete "enable_test_timeout="yes"" from unbuntu.ac, because I had an error saying: "configure: error: removed option --enable_test_timeout has been used" Afterwards the configuration got comple...

It would be great if you give me a hint where I should look for an answer or what I should search. Thanks.

Thanks Yann, but how can I stop using that?

I tried "sudo apt-get install nanoscale-physics-dev" but it did not work, I had a quick search and used "sudo apt-get install science-nanoscale-physics-dev" and that worked. Is it what I needed to install? Thanks.

Hi, I am trying to compile ABINIT 7.8.2 in ubuntu 14.04.1 but get an error when I am doing step 4 in "Recipe to compile abinit 7.8.2 on UBUNTU 14.04 (64bits)". The error is: configure: error: removed option --enable-gui-build has been used I am new in both ABINIT and linux. Could you pleas...