ABINIT Discussion Forums

I never had this problem but I presume that is because you are using MPI IO? I searched the web and it seems to be a specific SGI problem, for example see: linux.math.tifr.res.in/programming-doc/lam/lam-users-guide.ps and search for "for additional space". It looks like you are doing the r...

Not knowing the whole of the input file, it is difficult to tell you why you do not get the same thing. But I notice a few things. -It seems that the P1 structure is a larger cell structure. In that case, you should get a folder band structure. It will not look the same as the original structure and...

Hello Joe,

Can you post your two input files?

Michel

Dear all, We have noticed a difference in the value of the magnetization for NiO when using PAW and non-colinear magnetism (nspden=4) as compare when non-PAW pseudopotentials are used. NiO is a collinear spin system. When using non-PAW pseudopotentials, we obtain the same difference in the integrate...

Hi, We had similar problems on our SGI machine some times ago. We had to set the environment variables (in bash): export MPI_GROUP_MAX=20000 export MPI_COMM_MAX=1000 We set these variables in the submission script, PBS in our case. I know that ABINIT uses one group(maybe more) per k-point. Somehow, ...

Postdoctoral position in electronic structure of polymers for photovoltaic applications in Montreal A postdoctoral position is presently available in the group of Michel Cote (www.phys.umontreal.ca/~michel_cote) at the Universite de Montreal to study novel polymers for photovoltaic applications. Th...

In this topic, please post your suggestions for the improvements of the ABINIT forum and we will try to implement them.

Dear all, Paul, Simon and I already started to assign the input variables to the different classes and subclasses. Since the change of variable will imply quite a lot of changes to the code, let me propose the following actions: 1) As a first step, let us try not to change name of the input variable...

Dear all, During the last Abinit Workshop, we discussed the possibility to rename the input variable. The goal is to make it easier for new users to figure out the meaning of input variable and to establish a scheme in naming new variables. This process need to be thought carefully as it requires ma...