The ABINIT Users Mailing List ( CLOSED )

[yx_pxmu <yx_pxmu@163.com>]

Dear users:

Did anyone of you have an estimation of the result of PBE0 calculation?

I tried PBE0 calculation for VO2,but the result is rather strange:

I calculated the pdos on V and O atoms ,the result betweem PAW and PAW+U is quite similar,

but the result of PBE0 is quite different from the result of PAW and PAW+U.

Thanks for looking the detail result (pdos pictures of PAW,PAW+U and PBEO) in attachment and

give some advice.

 

Yuanxun

The input file reads:

 

useexexch 1
lexexch 2 -1
#precise control && convergence control
occopt 3
tsmear 0.03 ev

nband  35

ecut   30
pawecutdg 50

tolvrs   1.0d-18

kptopt 1
ngkpt  8 8 12

nstep 60
nline 15
#atoms information
ntypat 2
znucl 23 8
natom 6
typat 2*1 4*2

#structure
acell  4.5546 4.5546 2.8512 Angstr
rprim  1.0 0 0
       0 1.0 0
       0 0 1.0
xred
0.0000 0.0000 0.0
0.5000 0.5000 0.5
0.3001 0.3001 0.0
0.6999 0.6999 0.0
0.8001 0.1999 0.5
0.1999 0.8001 0.5

#DOS-print
prtdos  3
pawprtdos 0
natsph  2
iatsph  1 3
ratsph  2.3  1.2

---

没有广告的终身免费邮箱,www.yeah.net

Attachment: pdos_VO2.pdf
Description: Adobe PDF document