ABINIT Discussion Forums

Hi folks, I tried to obtain the QP correction to the energy levels of a single molecule. I used the Gamma-point as the only k-point. However, when calculating the screening, it fails with Subroutine Unknown:0:BUG Not allowed value for kptopt: 0 Action : contact ABINIT group. I specified Gamma-point ...

Hi people, I have done SCF calculations for a molecule that has 76 occupied energy levels. For further calculations that I plan to do using yambo, I wanted abinit to write information about 500 bands into the KSS file. However, that fails with a segmentation fault apparently while writing the KSS fi...

OK, that error was down to a missing hostfile for the poe environment... Now, configure runs but after building LAPACK, make stops with LAPACK for ABINIT has been built. LAPACK for ABINIT has been built. touch build-stamp lapack-abinit_6.0 has been built. config/gnu/install-sh -c -d -m 755 tmp/lib /...

Thanks for your reply. Unfortunately, configure stops with ============================================================================== === C support === ============================================================================== checking for gcc... /usr/lpp/ppe.poe/bin/mpcc_r checking for C co...

Hi people,

did any one of you manage to successfully compile abinit on a IBM AIX 6.1 system using IBMs xlf compiler?

Cheers,
Bjoern