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<div class="moz-cite-prefix">yes and no.<br>
<br>
By default the computed stress is the derivative of the energy at
constant number of PW and the Pulay stress is not estimated.<br>
You should check the PW basis is large enough that the stress is
converged (hence Pulay stress is negligible). <br>
An alternative is to use the smooth-cutoff trick implemented by
the variables<br>
ECFIXED, QCUTZ,Q2SIGMA (in the &system namelist)<br>
See M. Bernasconi et al, J. Phys. Chem. Solids 56, 501 (1995),<br>
doi:10.1016/0022-3697(94)00228-2 for an explanation<br>
<br>
stefano<br>
<br>
<br>
On 22/03/2017 12:30, Umesh Roy wrote:<br>
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<div>Dear Q.E users,<br>
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Does the Q.E code calculate Pulay stress?<br>
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Thank you all.<br clear="all">
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---------------------------------------------------------------------<br>
<br>
Umesh Chandra Roy</b><br>
Research Scholar<span></span>,
School of Physical
Sciences<br>
Jawaharlal Nehru
University, New
Delhi-110067,<br>
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