Hello Bipul
if you calculate some bulk material, (i dont know what sms means), the
unit cell seems to be to small, so you get an pressure outwards. Try to
increase your unit cell or use DM.VariableCell T
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Marcel Mohr Institut für Festkörperphysik, TU Berlin
[EMAIL PROTECTED] Sekr. PN 5-4
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FAX: +49-30-314 27705 10623 Berlin
On Wed, 23 Aug 2006, bipul rakshit wrote:
hello Siesta user,
I am doing calculation on SmS. When the siesta run completes, then in the
output file sms.out, it is written that
Pressure (total) = 0.538804 kBar , at the end of the file
Does it means that we are doing calculation not at zero pressure but at this
pressure???
If so, then how we get our calculations at zero pressure...
Bipul Rakshit
JRF DAE-BRNS
Computational Research Lab.
Barkatullah Universitym, Bhopal
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