ABINIT Discussion Forums

Hello-

I wonder what is the status of metagga in abinit? We are getting convergence problems in most cases when using it?
Restarting from a previous converged PBE wavefunction does not seem to help.
We are using version 6.0.2.

Thanks.

Wissam

Hello - The reason I was getting the NaN is that I did not define rcut in the input file. The cutoff for icutcoul=2 should be half the lattice constant in the z-direction by default but it is not set in this case and the user has to set it up. But looking at the code (m_coulombian.F90 file) I saw th...

Hello again, I wonder if the icutcoul=2 option is working. Testing it gave a NaN while the standard method (without the cutoff) seemed okay. I tested the icutcoul=1 option on a 1D system and this seemed to work fine and agree with the standard method without the cutoff. I am using abinit 6.0.3. Than...

Hello- When using icutcoul=2, the screening calculation fails with the error message: " Found q-points with non-zero component along non-periodic direction This is not allowed, see Notes in cutoff_surface.F90 ACTION : Modify the q-point sampling " The q-ponits chosen are fine. However, the...

Hi All, I have noticed that in the screening step the amount of memory needed increases with each k-vector when calculating chi0(q=(0,0,0), omega, G, G"). This happens for a while before the memory demand is reduced. I do not know much about the structure of the code, but is it a good idea to s...

Hello-

I noticed that printing of the GW WFK is not allowed in sigma.F90. I would like to examine the GW quasi particle states and I wanted to check if there is a bug in this part of the code.

Thanks.

Best, Wissam

Dear Matteo,

Thank you very much for your help.

Best, Wissam

Hello- The code fails to write out the KSS file when using the paral_kg =1. The error message is, m_io_kss.F90:1435:ERROR Unsupported value for accesswff: 1 This the build information: === Build Information === Version : 6.0.1 Build target : x86_64_linux_intel11.1 Build date : 20100220 === Compiler ...