ABINIT Discussion Forums

Hi friends, I'm thinking of getting the potentials between different parts of the system, an equialent way of understanding this would be as in MD simulations, we can divide all the atoms into energy groups, and at the end of the simulation you can get the VdW and Elactrostatic potential between eac...

Hi Shixun, Don't be embarrassed, we always have to start from some point You can thus indeed define nband manually. OK for the compilation of Abinit with OpenMP. If you don't use the OpenMP parallelization in your job, then don't define bandpp in your input and be sure that the OMP_NUM_THREADS of y...

Dear Shixun, Lets first suppose we parallelize only on bands and kpoints (i.e. npfft=1). The best is first to have npkpt=nkpt because the parallelism over k-point is the most efficient (it requires low communication between MPI processes). Then for the bands the deal is to have nband/npband = integ...

Dear baisxun, You can increase nband to >167 that can fit with the number of k-points, etc and the number of CPU. Sometimes having a bit more bands but optimizing the scalability drives you to a much faster calculation. Did you specify the parameters of paral_kgb yourself (npband, npkpt, npfft, ban...

Hi, I have a problem with my mpi paramaters, in the crystal system I'm calculating, there are 167 bands, and when I run on a cluster, a message as follows constantly comes up: "You should try to get npband*bandpp=167 For information matrix size is 177655" For each step this message comes u...

Hi all, I'm extremely new to ABINIT, and I've been following the tutorial for two days. But it seems all the examples are about crystals or single molecules. What if the system I want to calculate is a mixture of both? For example I want to run a water molecule on a calcite surface, where the existe...