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<p style="margin-top:0;margin-bottom:0">Hello </p>
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</p>
<p style="margin-top:0;margin-bottom:0">This is somewhat elementary question, but I'm not sure what is wrong with my setting. <span style="font-size: 12pt;">I'm trying to perform vc-relax of calcium silicate structure using pbesol-kjpaw</span><span style="font-size: 12pt;">.
This unitcell is monoclinic with unique axis B</span><span style="font-size: 12pt;">, which has a dimension of: </span></p>
<p style="margin-top:0;margin-bottom:0"><span>a=5.575699 </span></p>
<p style="margin-top:0;margin-bottom:0"><span>b=6.815574 </span></p>
<p style="margin-top:0;margin-bottom:0"><span>c=10.522854 </span></p>
<p style="margin-top:0;margin-bottom:0"><span>alpha=90.000000 </span></p>
<p style="margin-top:0;margin-bottom:0"><span>beta=117.308868 </span></p>
<p style="margin-top:0;margin-bottom:0"><span>gamma=90.000000</span></p>
<p style="margin-top:0;margin-bottom:0"><span>So, I decided to ibrav = -12. </span><span style="font-size: 12pt;">I performed relax first, then use relax coordinates in vc-relax. </span><span style="font-size: 12pt;">I wish to optimize </span><span style="font-size: 12pt;">a,b,c,
and </span><span style="font-size: 12pt;">beta of unit cell (leave alpha and gamma as 90 degree), so I tried </span><span style="font-size: 12pt;">cell_dofree = ibrav condition. Following is a part of my input file. </span></p>
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<div>&SYSTEM</div>
<div> ibrav=-12,</div>
<div> celldm(1)=10.5365433071,</div>
<div> celldm(2)=1.2223712219,</div>
<div> celldm(3)=1.8872708157,</div>
<div> celldm(4)=0.00000,</div>
<div> celldm(5)=-0.4587870852,</div>
<div> celldm(6)=0.00000,</div>
<div> nat=28,</div>
<div> ntyp=3,</div>
<div> ecutwfc=80,</div>
<div> ecutrho=800,</div>
<div> occupations='smearing',</div>
<div> smearing='methfessel-paxton',</div>
<div> degauss=0.005000d0,</div>
<div>/</div>
<div><br>
</div>
<div></div>
<div>...</div>
<div><br>
</div>
<div>&CELL</div>
<div> cell_dynamics="bfgs",</div>
<div> cell_dofree='ibrav',</div>
<div>/</div>
<div><br>
</div>
<div>But this input crashes with </div>
<div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> task # 19</div>
<div> from init_dofree : error # 1</div>
<div> unknown cell_dofree ibrav</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div>in Crash file, and in output file</div>
<div>
<div><br>
</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine init_dofree (1):</div>
<div> unknown cell_dofree ibrav</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<div> stopping ...</div>
<div><br>
</div>
</div>
<div><br>
</div>
<div>I also tried </div>
<div>
<div>&SYSTEM</div>
<div> ibrav=-12,</div>
<div> a=5.575699,</div>
<div> b=6.815574,</div>
<div> c=10.522854,</div>
<div> cosAB=0.0000000000,</div>
<div> cosAC=-0.4587870852,</div>
<div> cosBC=0.0000000000,</div>
<div><br>
</div>
and </div>
<div>ibrav=0 with </div>
<div>
<div>CELL_PARAMETERS {angstrom}</div>
<div> 5.5756993294 0.0000000000 0.0000000000</div>
<div> 0.0000000000 6.8155736923 0.0000000000</div>
<div> -4.8277495155 0.0000000000 9.3500421278</div>
</div>
<div><br>
</div>
</div>
<div>But all options created the same crash with <span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">cell_dofree='ibrav'.
C</span><span style="font-size: 12pt;">ell_dofree='xyz' option worked, but th</span><span style="font-size: 12pt;">at is not what I want... I'm not sure what am I doing wrong here. Or, is this not possible to use cell_dofree ibrav? What would be the proper
setting to vc-relax to<span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 12pt;"> optimize </span><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 12pt;">a,b,c,
and </span><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 12pt;">beta? </span></span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><br>
</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">Thanks </span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><br>
</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">Best, </span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;"><br>
</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif, EmojiFont, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">Joon</span></div>
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