[QE-users] The produced xsf files cannot be open by xcrysden

jibiaoli Thu, 05 Sep 2024 00:40:07 -0700

Dear All


I am reporting a bug in QE 7.3 or 7.3.1. I tried to use PPin QE 7.3 to generate 
2D contour plots. However, the produced xsf files cannot be open by xcrysden 
whenever plot_num is. When I open the xsf files, I saw that something is 
missing in the files.&nbsp;


&nbsp;&amp;INPUTPP
&nbsp; &nbsp;prefix&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; = 'bri'&nbsp;
&nbsp; &nbsp;outdir&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; = './'&nbsp;
&nbsp; &nbsp;filplot&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 'mono_ldee'&nbsp;
&nbsp; &nbsp;plot_num&nbsp; &nbsp; &nbsp; &nbsp; = 4
&nbsp;/
&nbsp;&amp;PLOT
&nbsp; &nbsp;nfile&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 1&nbsp;
&nbsp; &nbsp;weight(1)&nbsp; &nbsp; &nbsp; &nbsp;= 1.0
&nbsp; &nbsp;fileout&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 'mom_ldee.xsf'&nbsp;
&nbsp; &nbsp;iflag&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 2&nbsp;
&nbsp; &nbsp;output_format&nbsp; &nbsp;= 3&nbsp;
&nbsp; &nbsp;e1(1)&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 0
&nbsp; &nbsp;e1(2)&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 1
&nbsp; &nbsp;e1(3)&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 0
&nbsp; &nbsp;e2(1)&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 0.4646
&nbsp; &nbsp;e2(2)&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 0
&nbsp; &nbsp;e2(3)&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 0.8855
&nbsp; &nbsp;x0(1)&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 0.1161
&nbsp; &nbsp;x0(2)&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 1
&nbsp; &nbsp;x0(3)&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 0.3061
&nbsp; &nbsp;nx&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; = 64&nbsp;
&nbsp; &nbsp;ny&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; = 64&nbsp;
&nbsp;/





jibiaoli
[email protected]







&nbsp;

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[QE-users] The produced xsf files cannot be open by xcrysden

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