ABINIT Discussion Forums

Thanks Matteo. iomod 3 and abinit compiled with --with-trio-flavor="netcdf" did the job for serial netcd I/O (I tried it as a first step but it did not work probably because I was having issues with the compilation) I understand that --enable-netcdf-default and --enable-mpi-io are independent. Howev...

Dear abinit developers, for the interface of abinit with yambo I need the wave-functions printed in NETCD format in abinit 8.10 So far I achieved that only using the flags --enable-mpi-io --enable-netcdf-default However Yann warned me that the option --enable-netcdf-default is there only for testing...

Dear abinit developers,
any suggestion on how to obtain wave-functions in NETCDF format without the flag --enable-netcdf-default ?

Best,
D.

Thanks Yann. I used the --enable-netcdf-default because I needed the WFs to be printed in NETCDF format. Is there an alternative/standard way to obtain that ? Related, is it possible to have the WFs printed in NETCDF format without enabling parallel I/O ? I'd like to create a page on the yambo websi...

A follow up on the topic. I figured out that the configure and linnkig of abinit were messing up in between the loaded gnu compilers and libraries (via module load) and the pre-installed compiler and libraries on my ubuntu desktop. Moreover I found two problems. 1) I run the configure with --with-tr...

abinit -b works fine make check instead produces errors similar to my DFT simulation. See below. Complete output attached. Command /data/sangalli/Lavoro/Codici/abinit/abinit-git/releases/8.10/compile_netcdf/src/98_main/abinit < /data/sangalli/Lavoro/Codici/abinit/abinit-git/releases/8.10/compile_ne...

Dear abinit developers, I'm trying to run abinit to test the interface with the yambo code. I've compiled the branch release-8-10 of gitlab. the compilation is succesfull, however when I try to run the code it crashes with the message Program received signal SIGSEGV: Segmentation fault - invalid mem...

CECAM/Psi-k Yambo School - Lausanne 24-28 April 2017 The Yambo team is pleased to announce the school on: "Advanced computing of excited state properties in solids and nanostructures with Yambo" that will take place from April 24 to April 28, 2017 at the CECAM headquarters in Lausanne (Sw...

Dear Forum,
is there a place where I can find the details of the implementation if the spin-orbit interaction in abinit ?

Thanks,
Davide

Dear forum, I'm working on bulk Nickel (a magnetic system) with spin-orbit interaction and spinors. Abinit does not use the inversion symmetry. I found out that the reason is the following line in the ingeo.F90 subroutine : use_inversion=1 ;if (nspden==4.or.pawspnorb>0) use_inversion=0 My understand...

Hi,
I would be interested in this too, in order to read the KSS with spinors and so with yambo.

Thank you and best regards,
Davide

Dear forum,
I would like to perform a ground state calculation setting to zero the non local part of the pseudo-potential.
Is there a way? For example with some input variable or modifying a given psp file (my system contains only carbon atoms)

Thank you in advance for your answers.

Regards,
Davide

Dear Matthieu,
I think you are right, for the (5,5) tube, some of the symmetries should take into account a translation.
If with symmorphi 0 abinit eliminates the translations everything seems fine to me.

Thanks a lot,
Davide