<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1441461607481_8380" dir="ltr"><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" id="yui_3_16_0_1_1441461607481_8393" class="">1.08277316 is c/a for pbtio3, I already did convergence test before run vc-relax, so what scf will add to my structure?</span><br id="yui_3_16_0_1_1441461607481_8396" class=""></div><div id="yui_3_16_0_1_1441461607481_8380" dir="ltr"><span style="font-family: 'Helvetica Neue', 'Segoe UI', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 13px;" class=""><br></span></div> <br><div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" style="display: block;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"> <font size="2" face="Arial"> On Friday, September 4, 2015 6:45 PM, stefano de gironcoli <degironc@sissa.it> wrote:<br> </font> </div> <br><br> <div class="y_msg_container"><div id="yiv6740918561"><div>
<div class="yiv6740918561moz-cite-prefix">the coordinates and the lattice vectors
are given in unit of alat so you need <br clear="none">
to add 1.08277316 x 1,2,3,4 <br clear="none">
where did you get 1.08 from?<br clear="none">
<br clear="none">
In any case you need to run an scf calculation first. <br clear="none">
<br clear="none">
stefano<br clear="none">
<br clear="none">
On 05/09/2015 01:39, Jaret Qi wrote:<br clear="none">
</div>
<blockquote type="cite">
<div class="yiv6740918561yqt6218603454" id="yiv6740918561yqt44836"><div style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;">
<div id="yiv6740918561yui_3_16_0_1_1441412942765_3055">Hello all,</div>
<div dir="ltr" id="yiv6740918561yui_3_16_0_1_1441412942765_2980">I'm
calculating the polarization of 5 cells of PbTiO3, I have set
up the one unit cell correctly and got all of the properties
in a good agreement as in literature. But when I tried to
calculate the polarization of the 5 cells, I got this error
when I run the nscf:</div>
<div dir="ltr" id="yiv6740918561yui_3_16_0_1_1441412942765_3007">error: too
many bands are not converged,</div>
<div dir="ltr" id="yiv6740918561yui_3_16_0_1_1441412942765_3068">The way I
constructed the 5 cells is by adding c/a for the z-components
of the 2nd cell, 2c/a for the z-components of the 3rd cell,
3c/z for the z-components of the 4th cell, 4c/a for the
z-components of the 5th cell.<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3155">
see this:</div>
<div dir="ltr" id="yiv6740918561yui_3_16_0_1_1441412942765_3181"><b>1cell :</b></div>
<div dir="ltr" id="yiv6740918561yui_3_16_0_1_1441412942765_3569"><b><br clear="none">
</b></div>
<div dir="ltr" id="yiv6740918561yui_3_16_0_1_1441412942765_3330">ATOMIC_POSITIONS
<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3381">
Pb 0.000000000 0.000000000 -0.011923470<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3383">
Ti 0.498189800 0.498189800 0.542939650<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3385">
O 0.498189800 0.498189800 0.085663538<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3387">
O 0.498189800 0.000000000 0.642799807<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3389">
O 0.000000000 0.498189800 0.642799807<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3391">
<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3397">
CELL_PARAMETERS (alat)<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3399">
0.996379599 0.000000000 0.000000000<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3401">
0.000000000 0.996379599 0.000000000<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3403">
0.000000000 0.000000000 1.082777316<br clear="none">
</div>
<div dir="ltr" id="yiv6740918561yui_3_16_0_1_1441412942765_3182"><br clear="none">
</div>
<div dir="ltr" id="yiv6740918561yui_3_16_0_1_1441412942765_3122"><b id="yiv6740918561yui_3_16_0_1_1441412942765_3622">5cells:</b></div>
<div dir="ltr" id="yiv6740918561yui_3_16_0_1_1441412942765_3328"><br clear="none">
</div>
<div dir="ltr" id="yiv6740918561yui_3_16_0_1_1441412942765_3096">ATOMIC_POSITIONS
<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3245">
Pb 0.0000000 0.0000000 -0.01192347<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3247">
Ti 0.4981898 0.4981898 0.54293965<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3249">
O 0.4981898 0.4981898 0.085663538<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3251">
O 0.4981898 0.0000000 0.642799807<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3253">
O 0.0000000 0.4981898 0.642799807<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3255">
Pb 0.0000000 0.0000000 1.06807653<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3257">
Ti 0.4981898 0.4981898 1.62293965<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3259">
O 0.4981898 0.4981898 1.165663538<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3261">
O 0.4981898 0.0000000 1.722799807<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3263">
O 0.0000000 0.4981898 1.722799807<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3265">
Pb 0.0000000 0.0000000 2.14807653<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3267">
Ti 0.4981898 0.4981898 2.70293965<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3269">
O 0.4981898 0.4981898 2.245663538<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3271">
O 0.4981898 0.0000000 2.802799807<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3273">
O 0.0000000 0.4981898 2.802799807<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3275">
Pb 0.0000000 0.0000000 3.22807653<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3277">
Ti 0.4981898 0.4981898 3.78293965<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3279">
O 0.4981898 0.4981898 3.325663538<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3281">
O 0.4981898 0.0000000 3.882799807<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3283">
O 0.0000000 0.4981898 3.882799807<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3285">
Pb 0.0000000 0.0000000 4.30807653<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3287">
Ti 0.4981898 0.4981898 4.86293965<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3289">
O 0.4981898 0.4981898 4.405663538<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3291">
O 0.4981898 0.0000000 4.962799807<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3293">
O 0.0000000 0.4981898 4.962799807<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3309">
CELL_PARAMETERS (alat)<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3311">
0.996379599 0.000000000 0.000000000<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3313">
0.000000000 0.996379599 0.000000000<br clear="none" class="yiv6740918561" id="yiv6740918561yui_3_16_0_1_1441412942765_3315">
0.000000000 0.000000000 5.413886650<br clear="none">
</div>
<div dir="ltr" id="yiv6740918561yui_3_16_0_1_1441412942765_3070"><br clear="none">
</div>
<div id="yiv6740918561yui_3_16_0_1_1441412942765_2979">Is there any problems
with the construction of the supercell?</div>
<div id="yiv6740918561yui_3_16_0_1_1441412942765_3571"><br clear="none">
</div>
</div></div>
<br clear="none">
<fieldset class="yiv6740918561mimeAttachmentHeader"></fieldset>
<br clear="none">
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</blockquote>
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