questionable total drift of charged system
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questionable total drift of charged system
Hello everyone:
I'm working with a charged slab. I have set Algo=Very_Fast, Prec=accurate, IDIPOL=3 and LDIPOL=.TRUE. . EDIFF and DIPOL are default. The result energy is reliable, BUT in OUTCAR I found the TOTAL-FORCE and total drift are questionable:
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 0.00000 0.000000 0.000000 25.342048
4.17390 0.00000 0.00000 0.000000 0.000000 25.342048
0.00000 2.95139 0.00000 0.000000 0.000000 25.342048
................(I ommit some lines here)
4.17390 2.95139 5.82702 0.000000 0.000000 -24.235818
0.00000 5.90279 5.82702 0.000000 0.000000 -24.235818
4.17390 5.90279 5.82702 0.000000 0.000000 -24.235818
-----------------------------------------------------------------------------------
total drift: 0.000000 0.068893 15.879340
The force and drift are too large.
It seems that my situation is different from the old post . I use PAW GGA and ENCUT=400 for Au atoms.
Can anyone explain how to interpret the large force and drift?
Thank you in advance
KuTu
I'm working with a charged slab. I have set Algo=Very_Fast, Prec=accurate, IDIPOL=3 and LDIPOL=.TRUE. . EDIFF and DIPOL are default. The result energy is reliable, BUT in OUTCAR I found the TOTAL-FORCE and total drift are questionable:
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 0.00000 0.000000 0.000000 25.342048
4.17390 0.00000 0.00000 0.000000 0.000000 25.342048
0.00000 2.95139 0.00000 0.000000 0.000000 25.342048
................(I ommit some lines here)
4.17390 2.95139 5.82702 0.000000 0.000000 -24.235818
0.00000 5.90279 5.82702 0.000000 0.000000 -24.235818
4.17390 5.90279 5.82702 0.000000 0.000000 -24.235818
-----------------------------------------------------------------------------------
total drift: 0.000000 0.068893 15.879340
The force and drift are too large.
It seems that my situation is different from the old post . I use PAW GGA and ENCUT=400 for Au atoms.
Can anyone explain how to interpret the large force and drift?
Thank you in advance
KuTu
Last edited by kutu on Tue May 01, 2007 12:00 am, edited 1 time in total.
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Re: questionable total drift of charged system
Hi,
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