e-e calculation using GW

GW, Bethe-Salpeter …

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ajitkv1
Posts: 3
Joined: Mon Feb 20, 2017 11:26 pm

e-e calculation using GW

Post by ajitkv1 » Wed Feb 22, 2017 8:12 pm

Dear users and developers,

I am trying to calculate electron-electron scattering rates in metals based on PAW (ultrasoft) PP's. I found the example of Al in GW tutorial. I was wondering if anyone has calculated them successfully using the GW module in abinit itself. The yambo package seems to work only for norm-conserving pp's.
Please let me know.

Thanks
Ajit
Ajit Kumar Vallabhaneni
Virginia Tech
USA

lucamontana
Posts: 14
Joined: Tue Mar 15, 2016 3:09 am

Re: e-e calculation using GW

Post by lucamontana » Wed Mar 01, 2017 4:57 pm

Dear Ajit,

The combination of GW and PAW in abinit is not fully working.

if you need PAW, you have to resort to GPAW or VASP.

Bests
LUCA

ajitkv1
Posts: 3
Joined: Mon Feb 20, 2017 11:26 pm

Re: e-e calculation using GW

Post by ajitkv1 » Thu Mar 23, 2017 7:04 pm

Dear users and developers,

I am trying to calculate electron-electron scattering rates in metals using Abinit and Yambo packages. I am trying to generate KSS file using abinit-7.6.4 and a psp8 pseudo potential to use it as an input for the yambo package. I am getting the following error:

At line 182 of the file psp8in.F90
Fortran Run time error:End of file

Can any one help me in fixing the issue? I repeated the same with abinit-8.0.8 and it worked successfully. Unfortunately the KSS file generated by v8.0 is not compatible with yambo. So, i have to use an older version. Please let me know if you have any thoughts.

Thanks
Ajit
Ajit Kumar Vallabhaneni
Virginia Tech
USA

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