ABINIT Discussion Forums

Dear developers, I got an error message when compiling abinit-9.4.0 fallbacks, and it told me to "contact Abinit's team" (see below). Do you have any ideas what is wrong? Thanks in advance! Best regards, Bo Patching output file 1053/1055 Patching output file 1054/1055 Patching output file 1055/1055 ...

Dear Eric,

Thank you for pointing the paper out! I go through the paper and it looks like that all the DFT-D methods (including DFT-D2 and DFT-D3) in ABINIT can be used with DFPT, which perfectly answers my question. Thank you once again!


Best regards,
Bo

Dear developers, I am trying to calculate the phonon dispersion of a van der Waals layered material from DFPT, but in the tutorials, it is not clear which vdw_xc is suitable for DFPT. Also I searched in the forum, and I am not sure whether vdW interaction can be added to DFPT. Could you please provi...

Dear Eric, Thank you for this! I tried to replace the input as: occu 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 0 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 0 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 0 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 0 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 0 2...

Hi Eric, Yes exactly. I actually tried this in VASP, but as Delta SCF is not properly defined in VASP. I think ABINIT is a better approach. Please find my input below! Thank you very much! Best regards, Bo #ndtset 2 #Optimization of the lattice parameters optcell 2 ionmov 2 ntime 200 dilatmx 1.05 ec...

Dear colleagues, I tried to use Delta SCF method to simulate photoexcitation. However, I got an error message: --- !ERROR src_file: m_dtset.F90 src_line: 1229 mpi_rank: 0 message: | Action: check input file for occ,wtk, and charge. Note that wtk is NOT automatically normalized when occopt=2, but IS ...