ABINIT Discussion Forums

Dear Sir/Madam, In tutorial 3.5, I don't understand why the following circuit is used for computing band structure: L (1/2 0 0) Gamma (0 0 0) X (0 1/2 1/2) Gamma (1 1 1) It is said that the reason is: "the k-points are specified using reduced coordinates - in agreement with the input setting of...

Dear Sir/Madam,

I am wondering if there is a way to compute cohesive energy per atom from Etot. If it is not possible please inform me of a way to compute cohesive energy per atom.

Thanks,
Ali

Dear Sir/Madam, I have simulated a structure and get its Etot, I am wondering if I can get cohesive energy per atom from this result. If it is not possible to get it from Etot, I am wondering if there is another way to get cohesive energy per atom. FYI all of the atoms in this simulation are Carbon....

Hello,

I have a problem in using "userra","userrb","useria" in my input file. Please inform me in which way I must use them. I am wondering if I can use this variable for dataset mode too.

Thank you in advance for your help.
Ali

Hi, I have a problem with running tutorial 3 codes. It takes long time and I stop it. It is said in the tutorial that it must take a few seconds to be completed. But it takes long time and never completes. The input file is copied from the source that is said in the tutorial. The log file stopped at...

Hi,
I have the same problem, I ran the code, it took long time and I stopped it, please inform me the solution.
Thanks