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<div class="moz-cite-prefix">the coordinates and the lattice vectors
are given in unit of alat so you need <br>
to add 1.08277316 x 1,2,3,4 <br>
where did you get 1.08 from?<br>
<br>
In any case you need to run an scf calculation first. <br>
<br>
stefano<br>
<br>
On 05/09/2015 01:39, Jaret Qi wrote:<br>
</div>
<blockquote
cite="mid:1571685747.1909233.1441409945195.JavaMail.yahoo@mail.yahoo.com"
type="cite">
<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_1441412942765_3055">Hello all,</div>
<div id="yui_3_16_0_1_1441412942765_2980" dir="ltr">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 id="yui_3_16_0_1_1441412942765_3007" dir="ltr">error: too
many bands are not converged,</div>
<div id="yui_3_16_0_1_1441412942765_3068" dir="ltr">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 class=""
id="yui_3_16_0_1_1441412942765_3155">
see this:</div>
<div id="yui_3_16_0_1_1441412942765_3181" dir="ltr"><b>1cell :</b></div>
<div id="yui_3_16_0_1_1441412942765_3569" dir="ltr"><b><br>
</b></div>
<div id="yui_3_16_0_1_1441412942765_3330" dir="ltr">ATOMIC_POSITIONS
<br class="" id="yui_3_16_0_1_1441412942765_3381">
Pb 0.000000000 0.000000000 -0.011923470<br class=""
id="yui_3_16_0_1_1441412942765_3383">
Ti 0.498189800 0.498189800 0.542939650<br class=""
id="yui_3_16_0_1_1441412942765_3385">
O 0.498189800 0.498189800 0.085663538<br class=""
id="yui_3_16_0_1_1441412942765_3387">
O 0.498189800 0.000000000 0.642799807<br class=""
id="yui_3_16_0_1_1441412942765_3389">
O 0.000000000 0.498189800 0.642799807<br class=""
id="yui_3_16_0_1_1441412942765_3391">
<br class="" id="yui_3_16_0_1_1441412942765_3397">
CELL_PARAMETERS (alat)<br class=""
id="yui_3_16_0_1_1441412942765_3399">
0.996379599 0.000000000 0.000000000<br class=""
id="yui_3_16_0_1_1441412942765_3401">
0.000000000 0.996379599 0.000000000<br class=""
id="yui_3_16_0_1_1441412942765_3403">
0.000000000 0.000000000 1.082777316<br>
</div>
<div id="yui_3_16_0_1_1441412942765_3182" dir="ltr"><br>
</div>
<div id="yui_3_16_0_1_1441412942765_3122" dir="ltr"><b
id="yui_3_16_0_1_1441412942765_3622">5cells:</b></div>
<div id="yui_3_16_0_1_1441412942765_3328" dir="ltr"><br>
</div>
<div id="yui_3_16_0_1_1441412942765_3096" dir="ltr">ATOMIC_POSITIONS
<br class="" id="yui_3_16_0_1_1441412942765_3245">
Pb 0.0000000 0.0000000 -0.01192347<br class=""
id="yui_3_16_0_1_1441412942765_3247">
Ti 0.4981898 0.4981898 0.54293965<br class=""
id="yui_3_16_0_1_1441412942765_3249">
O 0.4981898 0.4981898 0.085663538<br
class="" id="yui_3_16_0_1_1441412942765_3251">
O 0.4981898 0.0000000 0.642799807<br
class="" id="yui_3_16_0_1_1441412942765_3253">
O 0.0000000 0.4981898 0.642799807<br
class="" id="yui_3_16_0_1_1441412942765_3255">
Pb 0.0000000 0.0000000 1.06807653<br class=""
id="yui_3_16_0_1_1441412942765_3257">
Ti 0.4981898 0.4981898 1.62293965<br class=""
id="yui_3_16_0_1_1441412942765_3259">
O 0.4981898 0.4981898 1.165663538<br
class="" id="yui_3_16_0_1_1441412942765_3261">
O 0.4981898 0.0000000 1.722799807<br
class="" id="yui_3_16_0_1_1441412942765_3263">
O 0.0000000 0.4981898 1.722799807<br
class="" id="yui_3_16_0_1_1441412942765_3265">
Pb 0.0000000 0.0000000 2.14807653<br class=""
id="yui_3_16_0_1_1441412942765_3267">
Ti 0.4981898 0.4981898 2.70293965<br class=""
id="yui_3_16_0_1_1441412942765_3269">
O 0.4981898 0.4981898 2.245663538<br
class="" id="yui_3_16_0_1_1441412942765_3271">
O 0.4981898 0.0000000 2.802799807<br
class="" id="yui_3_16_0_1_1441412942765_3273">
O 0.0000000 0.4981898 2.802799807<br
class="" id="yui_3_16_0_1_1441412942765_3275">
Pb 0.0000000 0.0000000 3.22807653<br class=""
id="yui_3_16_0_1_1441412942765_3277">
Ti 0.4981898 0.4981898 3.78293965<br class=""
id="yui_3_16_0_1_1441412942765_3279">
O 0.4981898 0.4981898 3.325663538<br
class="" id="yui_3_16_0_1_1441412942765_3281">
O 0.4981898 0.0000000 3.882799807<br
class="" id="yui_3_16_0_1_1441412942765_3283">
O 0.0000000 0.4981898 3.882799807<br
class="" id="yui_3_16_0_1_1441412942765_3285">
Pb 0.0000000 0.0000000 4.30807653<br class=""
id="yui_3_16_0_1_1441412942765_3287">
Ti 0.4981898 0.4981898 4.86293965<br class=""
id="yui_3_16_0_1_1441412942765_3289">
O 0.4981898 0.4981898 4.405663538<br
class="" id="yui_3_16_0_1_1441412942765_3291">
O 0.4981898 0.0000000 4.962799807<br
class="" id="yui_3_16_0_1_1441412942765_3293">
O 0.0000000 0.4981898 4.962799807<br
class="" id="yui_3_16_0_1_1441412942765_3309">
CELL_PARAMETERS (alat)<br class=""
id="yui_3_16_0_1_1441412942765_3311">
0.996379599 0.000000000 0.000000000<br class=""
id="yui_3_16_0_1_1441412942765_3313">
0.000000000 0.996379599 0.000000000<br class=""
id="yui_3_16_0_1_1441412942765_3315">
0.000000000 0.000000000 5.413886650<br>
</div>
<div id="yui_3_16_0_1_1441412942765_3070" dir="ltr"><br>
</div>
<div id="yui_3_16_0_1_1441412942765_2979">Is there any problems
with the construction of the supercell?</div>
<div id="yui_3_16_0_1_1441412942765_3571"><br>
</div>
</div>
<br>
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<br>
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</blockquote>
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