ABINIT Discussion Forums

Hi, I'm using abinit 6.0.3. For a parallel run at the gamma point parallelized only over bands (npband=30), I used prt1dm to print the density and potential with reasonable results. But when I parallelize over bands and fft (npband=30 npfft=4), I get a lot of large negative numbers for the density i...

Technical answer : in ABINIT, the G=0 component of the combined Hartree+local potential is set to zero. Here I think "local potential" means the local part of the pseudo potential and the local part of the xc potential? So this means that the equations which ABINIT solves are actually $$ ...

Thanks for your reply. I am indeed trying to do slab calculations. From the paper you referenced it looks like there are two ways to calculate the Work function. One way is to simply include a good amount of vacuum in the supercell and then subtract the value of the slab calculation fermi level from...

Hi Forum, I was wondering, to what zero is the energy in ABINIT referenced? For example, if ABINIT says the chemical potential is -0.2 Hartree does that mean -0.2 Hartree relative to the vacuum, or what? I don't think it is referenced relative to the vacuum... but I could be wrong... I haven't been ...

Hi forum, NERSC staff was able to compile abinit6.2.2 on hopper in case anyone is still interested in how to do it. Here is what they did: module swap PrgEnv-pgi PrgEnv-gnu cd /usr/common/usg/abinit/Build/abinit-6.2.2 mkdir gnu cd gnu ../configure --prefix=/usr/common/usg/abinit/6.2.2 --enable-mpi=y...

no mpif90 found

Hi, Thanks for your help... At least one of the consultants at NERSC seems to think that I should not use --with-mpi-prefix. Rather I am supposed to use the compilation wrappers such as "ftn", "cc", and "CC". But, of course, that doesn't really work. Maybe I should try ...

Hi, I'm trying to compile abinit 6.2.1 on the NERSC machine hopper (m). Previously I was able to compile 5.8.4 on their machine franklin and NERSC consulting compiled it on hopper. But now it seems that 6.2.1 is having issues. I used the configure script with the options set using the .ac file as: e...

Hi Forum, I am using abinit 6.0.3 and openmpi 1.4.1 (both compiled with ifort 11) for parallel calculations of a large molecule near an Au(111) surface. However, I have been noticing some problems and was hoping to get advice. For one thing I have noticed that sometimes I will start a parallel job a...

Thanks very much for the advice. Cheers, Adam

Thanks very much for your help. I'll talk to the system admin. Cheers,
Adam

Hi,

Thanks for getting back to me so quickly. I tried running configure with the flags you suggested, but I get the exact same error when I run make. Any other suggestions? Cheers,
Adam

Hi forum, I'm trying to compile the parallel version of abinit-6.0.3 with OpenMPI on my group's computing cluster. I have previously been able to compile 5.8 and 5.7 versions of abinit, but 6.0 fails to compile when I run make. For this failed attempt at compiling I first configured using: $ ./confi...