ABINIT Discussion Forums

Thank you very much!

Hello, I am trying to simulate the interaction between a neutral system (z-periodically carbon nanotube) with a metallic element in different oxidation states. I have read some post about using the keyword "charge" to set the system charge, but I have no clue about how the program will kno...

I am also interested in using hybrid functionals. Looking in the documentation for ixc, I did not found any information about setting ixc=-406 for PBE0, ixc=-402 for B3LYP or ixc=-428 for HSE06. In the online documentations there is a gap: jump from 200 to 524. From where did you get those values? R...

Thank you very much!

Hello all, I am new to periodic system modeling. When we look for codes that can help studying such systems, we find Abinit, Siesta, QuantumEspresso among others. My questions: 1- Why should I use "this" code or "that" code? (in this forum, "this"code is Abinit 2- Speci...

Hello all, I am new to ABINIT. Until now, I just had worked with isolated molecular systems using DFT, Hartree-Fock and/or MP approximations, etc.. Now I started to study the interaction of carbon nanotubes with metal atoms/ions. My questions are: - Should I use periodic boundary conditions to study...

Dear all, I was running lesson rf1, part 2 and I am getting the following in the output file: - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a wf_planewave | input file contains a wf_planewave . ABINIT...

Dear Alain,

Thank you by your help!

Instead what you suggested, I simple remove the -lsvml directive from the configure file and then did a clean configure and a clean make.

Now I have the serial abinit code running in my box.


Best regards, and one more time: thank you.

Hatuey

Hello Alain, Thank you by your replay. Following your suggestion, I compiled the wannier plugin without any problem. The output of the command cat /proc/cpuinfo was: processor : 23 vendor_id : AuthenticAMD cpu family : 16 model : 8 model name : Six-Core AMD Opteron(tm) Processor 8431 stepping : 0 cp...

Hi, I found the following using echo $LD_LIBRARY_PATH: /opt/intel/lib/intel64:/opt/intel/composerxe-2011.0.084/compiler/lib/intel64:/opt/intel/composerxe-2011.0.084/mpirt/lib/intel64:/opt/intel/composerxe-2011.0.084/ipp/../compiler/lib/intel64:/opt/intel/composerxe-2011.0.084/ipp/lib/intel64:/opt/in...

Hello,

I do not have any LD_LIBRARY_PATH in my bashrc.

Which would be the ideal setting for LD_LIBRARY_PATH?

Regards,

Hatuey

Hello,

I am facing the same problem here.

Any ideas?

Regards,

Hatuey

ok, thank you!

[]'s,

Hatuey

Hello all,

I am new to Abinit, so, after searching this forum, I would like to know if there is any script or Graphical User Interface program to generate Abinit input files.

Best regards,

Hatuey