GW can not be used for metallic material?

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yuanxun

GW can not be used for metallic material?

#1 Post by yuanxun » Thu Apr 15, 2010 9:21 am

Dear All,
I did GW calculation for VO2. I adjusted all related parameters mentioned in Manual for GW calculation but always get obviously wrong result.For example, following,DFT-energies is completely different with the Ground state calculation. What is the problem? Any idea will be appreciated!
Part of ERRORS:
k-point 9 : 0.3333 0.3333 0.4000
band No. DFT-energies QP-energies sigma(DFT) V_xc(DFT) V^pw_x(r,r') Z occupation

1 234.8552 161.6236 -18.3125 91.2673 -24.8499 0.6683 2.0000
2 240.4193 210.8788 -5.9735 29.9525 -7.2630 0.8223 2.0000
3 237.9185 201.1291 -5.0211 39.6456 -6.2577 0.8236 2.0000
4 238.7906 214.4184 -4.4271 24.6564 -5.5239 0.8380 2.0000
5 239.7484 215.1839 -4.4367 24.8329 -5.3704 0.8393 2.0000
6 238.8348 207.4899 -4.3699 33.3188 -5.3024 0.8317 2.0000
7 236.1314 222.4622 -3.6905 12.1413 -4.8614 0.8634 2.0000
8 241.2019 212.6263 -4.5013 29.5045 -5.2861 0.8403 2.0000
9 239.2828 212.5811 -4.0772 27.5336 -5.0742 0.8447 2.0000
10 240.0951 211.6230 -4.2546 29.7030 -5.1323 0.8385 2.0000
11 243.7783 215.1188 -4.3004 28.0570 -5.0163 0.8857 2.0000

Thanks for looking!
Last edited by yuanxun on Thu Apr 15, 2010 9:21 am, edited 1 time in total.

support_vasp
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Re: GW can not be used for metallic material?

#2 Post by support_vasp » Tue Sep 10, 2024 9:41 am

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP


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