ABINIT Discussion Forums

Dear ABINIT developers and users, I have the following problems when running band structure calculations with ABINIT8.08b. --- !ERROR src_file: instrng.F90 src_line: 172 mpi_rank: 0 message: | It is observed in the input file: band.in line number 204, that more than 264 columns are used. This is not...

Dear Ben, I don't know about the abipy error but for the getden it just refers to which dataset you want to read the density file (_DEN). If it is equal to -1 then it will read the DEN file from the previous dataset calculation, if it is -2, from the 2nd previous dataset, etc. If you put positive v...

Dear ABINIT developers and users, I am quite confused about the flag of "getden", though I have gone over the ABINIT doc for this parameter many times. I do not understand the difference between positive (say, 1) and -1. In particular, what is the purpose to use a positive getden? Could yo...

Dear ABINIT developers and users, I am wondering how I can successfully constrain the magnetization for a specific atom in a system. I searched the posts in the forum.(http://forum.abinit.org/viewtopic.php?f=9&t=3337&p=10222&hilit=magconon#p10222) It is said that we can play with the par...

Dear ABINIT developers, I meet the following error message when doing structure relaxation. ------------------------------------ --- !ERROR message: | abi_xpotrf, info=7 src_file: abi_xorthonormalize.f90 src_line: 106 ... ------------------------------------- I googled this error but still have no i...

Hi Eric,

This is exactly what I want. Great thanks for your kind help.

Best,
Ben

Dear Abinit developers and users, I am wondering if there is a param in ABINIT governing the printing of magnetization of each orbital for atoms for a chemical system. For example, for SrFeO3, I would like to know the magnetization is from Fe 3d state, not the s/p orbitals of Fe and s/p orbitals of ...

Hi there,

I also meet this issue. Did you solve this problem?

Thanks

Ben