Problem with scGW in VASP.5.3.2
Posted: Wed Dec 05, 2012 5:31 pm
Hi, I'm trying to do scGW calculation but it doesn't work.
In Vaspwiki it says if I want to do scGW calculation, I have to turn on the LPEAD tag so that the WAVEDER file can be recalculated with the upgraded wavefunction. But with the tag on, the process does not go any further right after 'GW_DIAG' in OUTCAR.
I tested systems with moderate or wide band gaps to make sure the LPEAD tag works fine, and all the lines in my INCAR file are exactly same as what vaspwiki recommands. I have tried to find where the problem occured, and it seems like the setfermi loop in dos.F makes an infinite loop for some reason, but I have no idea why it happens.
Could you tell me why it happens and how to fix it(or at least bypass the problem)?
Thank you very much in advance for you time.
<span class='smallblacktext'>[ Edited ]</span>
In Vaspwiki it says if I want to do scGW calculation, I have to turn on the LPEAD tag so that the WAVEDER file can be recalculated with the upgraded wavefunction. But with the tag on, the process does not go any further right after 'GW_DIAG' in OUTCAR.
I tested systems with moderate or wide band gaps to make sure the LPEAD tag works fine, and all the lines in my INCAR file are exactly same as what vaspwiki recommands. I have tried to find where the problem occured, and it seems like the setfermi loop in dos.F makes an infinite loop for some reason, but I have no idea why it happens.
Could you tell me why it happens and how to fix it(or at least bypass the problem)?
Thank you very much in advance for you time.
<span class='smallblacktext'>[ Edited ]</span>