ABINIT Discussion Forums

from the GW1 manual: The k-point reduced coordinates are specified in kptgw. At present, they MUST belong to the k-mesh used to generate the KSS file. Hence if you wish the GW correction in a particular k-point, you should choose a grid containing it. Usually this is done by taking the k-point grid ...

Hi all, I have tried to walk through the BSE tutorial (using abinit 7.8.2). I followed the prescriptions from tutorial and succesfully performed step 1. When I tried to perform actual BSE calculation (step 2), program stopped after it was unable to find tbs_2i_WFK file. After I have added tbs_2i_WFK...

I know that openCL implementation was under consideration back in time of v6.12.3.
Are there any plans and/or news regarding openCL ?

thanks in advance,

Nikola

Hello all, I get this error while trying to perform NSCF calculation: Reading option of rwwf. One should have npwtot=npw1 However, npwtot=38891, and npw1=9742. src_file: rwwf.F90 src_line: 379 ... Action : contact ABINIT group. Action : contact ABINIT group. Anyone have an idea what to do? Abinit ve...

So, I took a look again at the problem, and I managed to at least partially solve it... It turned out that the reason for the large core contribution are really core density files, ill-suited for the most of PAW datasets available... PAW dataset for Mg includes in valence panel all except 1s electro...

Hi everyone, I have a problem with Bader charge integration in my PAW calculation. I performed Bader charge analysis for simple system (rutile MgH2), using PAW datasets from ATOMPAW website, _PAWDEN valence charge density files obtained with prtopt .eq. 2 and site-supplied core-charge atomic files f...

Igor, These are the all-electron files for Hirschfeld charge analysis. Manual clearly states there must be two (core + valence) files per atom for prtden .eq. 3 to work. Abinit stops with error if these files are not present in working directory. Also, can someone explain why the separate valence-ch...

Well, according to manual, the way to achieve this is to use prtden keyword (PAW only): 'prtden=3 causes generation of a file _PAWDEN that contains the bulk full charge density (valence+core)'. The catch is that you need to provide external files in the working directory, with atomic core and valenc...