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<p class=MsoNormal>Dear users and developers,<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>I’m new to using PWscf, and I’ve been attempting
to run some basic calculations of TiO2 and its two predominant polymorphs,
rutile and anatase. I’m having no trouble running ‘scf’, ‘relax’,
and ‘vc-relax’ calculations for the rutile polymorph, as it
finishes within one period of the time allocated to me on our supercomputers.
However, anatase takes a little bit longer, so it is being cut off mid-calculation
by the queueing system. From what I understand, this is what the restart_mode=’restart’
flag is for, so I have tried using that to restart my calculation.<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Before I restarted the calculation, the energy was converging
nicely towards a value I expected. However as soon as I restarted, the energy
blew out. Looking at the cell parameters, they too blew out, and visualising
the structure showed that the cell was indeed expanding quite rapidly. When I
looked at the output more closely, it seemed like the starting cell parameters for
the restarted calculation were still being calculated by the program according
to the specified ‘ibrav’ and ‘celldm’ values, rather
than restarting with the cell parameters that had relaxed from the previous
calculation. This is what I supposed caused the ‘explosion’. It
seems strange to me that while the atomic positions are read in correctly, the
cell parameters are not.<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>So, my question after that long preamble; do you need to
manually re-enter the cell parameters using the ‘CELL_PARAMETERS’ flag
when restarting a vc-relax calculation? If this isn’t the case, does
anyone have any ideas about what might have caused the behaviour described.<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Apologies if this has been covered before, I used the search
function and a google search on the mailing list archives to try and find the
answer but couldn’t.<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Cheers,<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Phillip English<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>PhD Student<o:p></o:p></p>
<p class=MsoNormal>Curtin University, Perth<o:p></o:p></p>
<p class=MsoNormal>Western Australia<o:p></o:p></p>
<p class=MsoNormal>Australia<o:p></o:p></p>
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