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<p>17.11.2017 10:29, chin Sabsu wrote:<br>
</p>
<blockquote type="cite"
cite="mid:1875885026.222633.1510900183372@mail.yahoo.com">
<div style="color:#000; background-color:#fff; font-family:標楷體,
dfkai-sb;font-size:16px">
<div dir="ltr" id="yui_3_16_0_ym19_1_1510899976639_5037">Fitparameter
are<br id="yui_3_16_0_ym19_1_1510899976639_4995">
-29999.688055 0.058053 <b
id="yui_3_16_0_ym19_1_1510899976639_5219">10.219548</b>
0.060908<br id="yui_3_16_0_ym19_1_1510899976639_4996">
<b> 9.775200</b> 0.096818
0.077741 <b>9.925333</b><br
id="yui_3_16_0_ym19_1_1510899976639_4998">
0.067440 0.111824
0.097182 1.569009</div>
<div dir="ltr" id="yui_3_16_0_ym19_1_1510899976639_5039">a, b
and c should be 10.219548, 9.775200, 9.925333 which is not
in according to original cell parameters.</div>
</div>
</blockquote>
Why do you think that it "is not in according to original cell
parameters"?<span id="yui_3_16_0_ym19_1_1510899976639_3538"></span>
<blockquote type="cite"
cite="mid:1875885026.222633.1510900183372@mail.yahoo.com">
<div style="color:#000; background-color:#fff; font-family:標楷體,
dfkai-sb;font-size:16px">
<div><span id="yui_3_16_0_ym19_1_1510899976639_3538">
10.239440 9.791260 9.856390 1.571000
-29999.687838 -0.000000<br
id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2951">
10.137040 9.890160 9.955950
1.571000 -29999.687719 0.000259<br
id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2952">
10.239440 9.890160 9.955950
1.571000 -29999.685846 -0.000615 ... </span></div>
</div>
</blockquote>
<div><span id="yui_3_16_0_ym19_1_1510899976639_3538">Here a,b, and c
change, but angle is always one and the same 1.57<br>
</span><span id="yui_3_16_0_ym19_1_1510899976639_3538">Most likely
program parabolfit not correctly took the changing angle from
scf files (there is 3 angles, and it takes one of them). Find
the place in parabolfit and adjust it to your case in such a way
that the generated </span><span
id="yui_3_16_0_ym19_1_1510899976639_3538">ZrO2.latparam contain
the correct a, b, c, and angle. <br
id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2953">
</span></div>
<blockquote type="cite"
cite="mid:1875885026.222633.1510900183372@mail.yahoo.com">
<div style="color:#000; background-color:#fff; font-family:標楷體,
dfkai-sb;font-size:16px">
<div dir="ltr" id="yui_3_16_0_ym19_1_1510899976639_3707"><span
id="yui_3_16_0_ym19_1_1510899976639_3538">Maybe I need to do
more processing after parabolicfit_lapw "x eosfit6". Is it?.
if I execute this command it asks various scales that I do
not understand how to feed.</span></div>
</div>
</blockquote>
Better try and find the place in parabolfit that determines which
part of the output should be rewritten in the ZrO2.ene and
ZrO2.latparam. I think that this line should be changed somehow:<br>
grepline :lat '*mon*.scf' 1 -s| cut -c27->$file.latparam<br>
<blockquote type="cite"
cite="mid:1875885026.222633.1510900183372@mail.yahoo.com">
<div style="color:#000; background-color:#fff; font-family:標楷體,
dfkai-sb;font-size:16px">
<div id="yui_3_16_0_ym19_1_1510899976639_5346"><span
id="yui_3_16_0_ym19_1_1510899976639_3538">Where is optimised
gamma angle?</span></div>
</div>
</blockquote>
<blockquote type="cite"
cite="mid:1875885026.222633.1510900183372@mail.yahoo.com">
<div style="color:#000; background-color:#fff; font-family:標楷體,
dfkai-sb;font-size:16px">
<div class="yahoo_quoted"
id="yui_3_16_0_ym19_1_1510899976639_7097" style="display:
block;">
<div style="font-family: 標楷體, dfkai-sb; font-size: 16px;"
id="yui_3_16_0_ym19_1_1510899976639_7096">
<div style="font-family: HelveticaNeue, Helvetica Neue,
Helvetica, Arial, Lucida Grande, Sans-Serif; font-size:
16px;" id="yui_3_16_0_ym19_1_1510899976639_7095">
<div class="y_msg_container"
id="yui_3_16_0_ym19_1_1510899976639_7094">
<div id="yiv6676695254">
<div id="yui_3_16_0_ym19_1_1510899976639_7093">
<div
style="color:#000;background-color:#fff;font-family:標楷體,
dfkai-sb;font-size:16px;"
id="yui_3_16_0_ym19_1_1510899976639_7092">
<div
id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2505"
dir="ltr"> E = x1 + x2(a-x3)^2<br
id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2938">
+ x4(b-x5)^2 + x6(a-x3)(b-x5)<br
id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2939">
+ x7(c-x8)^2 + x9(a-x3)(c-x8) +
x10(b-x5)(c-x8)<br
id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2940">
+ x11(d-x12)^2 + x13(a-x3)(d-x12) +
x14(b-x5)(d-x12) + x15(c-x8)(d-x12)<br
id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2941">
</div>
</div>
</div>
</div>
</div>
</div>
</div>
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</blockquote>
d is angle, x12 is gamma. As you had only 1.57 for it, the output is
1.569:<br>
<blockquote type="cite"
cite="mid:1875885026.222633.1510900183372@mail.yahoo.com">
<div style="color:#000; background-color:#fff; font-family:標楷體,
dfkai-sb;font-size:16px">
<div class="yahoo_quoted"
id="yui_3_16_0_ym19_1_1510899976639_7097" style="display:
block;">
<div style="font-family: 標楷體, dfkai-sb; font-size: 16px;"
id="yui_3_16_0_ym19_1_1510899976639_7096">
<div style="font-family: HelveticaNeue, Helvetica Neue,
Helvetica, Arial, Lucida Grande, Sans-Serif; font-size:
16px;" id="yui_3_16_0_ym19_1_1510899976639_7095">
<div class="y_msg_container"
id="yui_3_16_0_ym19_1_1510899976639_7094">
<div id="yiv6676695254">
<div id="yui_3_16_0_ym19_1_1510899976639_7093">
<div
style="color:#000;background-color:#fff;font-family:標楷體,
dfkai-sb;font-size:16px;"
id="yui_3_16_0_ym19_1_1510899976639_7092">
<div
id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2505"
dir="ltr">Fitparameter are<br
id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2942">
-29999.688055 0.058053
10.219548 0.060908<br
id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2944">
9.775200 0.096818
0.077741 9.925333<br
id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2946">
0.067440 0.111824
0.097182 -->1.569009 <-- gamma<br
id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2948">
0.098754 0.116837
0.096268<br
id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2949">
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
Best wishes,<br>
Lyudmila Dobysheva<br>
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