Re: errs for yambo -i -V RL and yambo -p p -g n
Posted: Mon Dec 09, 2013 1:33 pm
Dear Zhou,
if you believe it is a semiconductor, does *NOT* use the smearing, as I told you before.
Next, the problem arise from the k-point grid, which is not uniform. Try to understand what is going on with your qe setup: cells and sampling,
in order to check it I suggest you to reduce the number of k-points and bands. (your k point sampling is extremely big!!) and set the verbosity high in order to see them. Please note that the correct syntax for the K-points is :
while you do not have the brackets. May be this keyword has not been read properly.
If the setup of Yambo says you "Gamma point only" it means that something went wrong so it is useless to run GW calculations.
I do not have time to reproduce calculations now, as it does not look to me a problem of yambo, but your qe setup. Try to understand, if you does not succeed post it again, and I will try to have a look at it when I've time.
Cheers,
Daniele
if you believe it is a semiconductor, does *NOT* use the smearing, as I told you before.
Next, the problem arise from the k-point grid, which is not uniform. Try to understand what is going on with your qe setup: cells and sampling,
in order to check it I suggest you to reduce the number of k-points and bands. (your k point sampling is extremely big!!) and set the verbosity high in order to see them. Please note that the correct syntax for the K-points is :
Code: Select all
K_POINTS {automatic}If the setup of Yambo says you "Gamma point only" it means that something went wrong so it is useless to run GW calculations.
I do not have time to reproduce calculations now, as it does not look to me a problem of yambo, but your qe setup. Try to understand, if you does not succeed post it again, and I will try to have a look at it when I've time.
Cheers,
Daniele