Dear all,
I am trying to relax Ni atom by using the converted
pseudopotential of CASINO format
(http://www.tcm.phy.cam.ac.uk/~mdt26/casino2_pseudopotentials.html).
But the pressure obtained from it is
too far of the desired value. That's according to it:
??????? total?? stress? (Ry/bohr**3)?????????????????? (kbar)???? P=********
? -0.59082488?? 0.00000000?? 0.00000000???? -86913.33????? 0.00????? 0.00
?? 0.00000000? -0.59082488?? 0.00000000????????? 0.00 -86913.33????? 0.00
?? 0.00000000??
0.00000000? -0.59082488 ? ? ? ?? 0.00????? 0.00 -86913.33
Would you please help me and tell me where the problem is?
I have also attached the converted pseudopotential file as well as? the input
and output files.
Thanks in advance.
Yours,
Saeedian
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