LREAL flag

Queries about input and output files, running specific calculations, etc.


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lmiao
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LREAL flag

#1 Post by lmiao » Fri Mar 31, 2006 3:13 am

Hi,

If LREAL=T (using real space calculation) is for rough calculation, how much difference it will have comparing to LREAL=F? I was testing a relaxation job on two clusters, using LREAL=T on one cluster and LREAL=F on the other. The energy of first couple steps from the cluster using LREAL=T is
1 F= -.43820718E+03 E0= -.43820718E+03 d E =-.438207E+03
2 F= -.43858848E+03 E0= -.43858848E+03 d E =-.381297E+00
3 F= -.43879475E+03 E0= -.43879475E+03 d E =-.587572E+00

while the other cluster using LREAL=F gives
1 F= -.43806228E+03 E0= -.43806228E+03 d E =-.438062E+03
2 F= -.43846471E+03 E0= -.43846471E+03 d E =-.402425E+00
3 F= -.43867796E+03 E0= -.43867796E+03 d E =-.615677E+00


Is this a significant difference?

Thank you
Last edited by lmiao on Fri Mar 31, 2006 3:13 am, edited 1 time in total.

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LREAL flag

#2 Post by admin » Tue Apr 11, 2006 1:07 pm

depending on what you intend to calculate, I would say yes.
Please mind that you have to keep to the SAME settings of LREAL,
especially if you want to calculate trends or energy differences
Last edited by admin on Tue Apr 11, 2006 1:07 pm, edited 1 time in total.

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