According to the pointview of methods/theories implemented in DFT codes, all of
the relaxed structures from QE, VASP and CASTEP are definitely reliable.
But, these codes use different pseudo-potentials, which induce slight
fluctuation to the final structure.
Most important, all the structures should be obtained from the converged
computational parameters. Otherwise, there is no code being able to provide
"reliable" structure.
--
GAO Zhe, Dr.,
Research Engineer, Quartz,
Saint-Gobain Research (Shanghai),
No. 55, Wenjing-road, Minhang-district, Shanghai, China
At 2013-04-30 00:42:32,"???" <18733462676 at 163.com> wrote:
dear all
According to my trying with different software,i found that there is a
large difference between relaxiation with pwscf and other software(e.g.vasp and
castep),So i want to know wh ether the relaxiation of pwscf is reliable? And
can you provide some suggestions?
??????????????
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