Hi,
Of course, you should take the value of energy from the last iteration written to the INFO.OUT file. As for the volume, you should run several calculations with different scale for the lattice vectors. See examples\basic\Cu example.
Best regards,
Anton F.
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Dear all,
The following is the eos.in file.
My query is 'where from we give energy and volume values'
"Silicon" : cname
2 : natoms
1 : etype
140.0 450.0 1000 : vplt1, vplt2, nvplt
8 : nevpt
165.8207473 -578.0660968
196.8383062 -578.1728409
231.5010189 -578.2305598
270.0113940 -578.2548962
312.5719400 -578.2566194
359.3851654 -578.2453281
410.6535788 -578.2253154
466.5796888 -578.2028836
Last edit: TOP GUN 2017-08-24
Hi,
Of course, you should take the value of energy from the last iteration written to the INFO.OUT file. As for the volume, you should run several calculations with different scale for the lattice vectors. See examples\basic\Cu example.
Best regards,
Anton F.
thanks