Dear Pablo:<div><br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Only z is allowed to relax (cell_dofree = 'z') so:<br></blockquote>
<div>You choose bfgs parameter to do cell_dofree.</div><div>However, cell_dofree is not applied to "bfgs"</div><div>You can find the following content easily in pwscf_forum</div><div><br></div><div><span class="Apple-style-span" style="border-collapse: collapse; "><div class="im" style="color: rgb(80, 0, 80); ">
>> I'm playing around with the cell_dofree variable and I don't manage to</div><div class="im" style="color: rgb(80, 0, 80); ">>> make it work. Currently I'm trying to relax only the c lattice vector<br>
>> of a tetragonal cell together with the atomic coordinates, so I use<br>>> the following:<br><br></div><span class="Apple-style-span" style="color: rgb(80, 0, 80); ">></span>As far as I know it works with damped dynamics, but not with <span class="il" style="background-image: initial; background-repeat: initial; background-attachment: initial; -webkit-background-clip: initial; -webkit-background-origin: initial; background-color: rgb(230, 155, 155); background-position: initial initial; ">bfgs</span>. I've<br>
<span class="Apple-style-span" style="color: rgb(80, 0, 80); ">></span>started to implement it some time ago, but than dropped for lack of time<br><span class="Apple-style-span" style="color: rgb(80, 0, 80); ">></span>and interest.</span></div>
</div><br><br>____________________________________<br>Hui Wang<br>School of physics, Nankai University, Tianjin, China<br>
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