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<p><font size=3 face="Times New Roman"><span style='font-size:12.0pt'>Dear
users<font color=navy><span style='color:navy'>,</span></font><o:p></o:p></span></font></p>
<pre><font size=3 face="Times New Roman"><span style='font-size:12.0pt;
font-family:"Times New Roman"'>I want to calculate the bandstructure after I have r<font
color=navy><span style='color:navy'>u</span></font>n a SCF calculation with both LDA+U and spin orbit coupling. My system consists of two inequivalent atoms; HgTe in the ZnS structure, and I am using LDA+U on Hg because I want to “pull down” the high lying <font
color=navy><span style='color:navy'>5</span></font>d-electrons. The SCF calculation converges<o:p></o:p></span></font></pre><pre><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman"'><o:p> </o:p></span></font></pre><pre><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman"'>runsp_c_lapw –so –orb –ec 0.0001 –NI.<o:p></o:p></span></font></pre><pre><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman"'><o:p> </o:p></span></font></pre><pre><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman"'>I then try to calculate the band structure with the following:<o:p></o:p></span></font></pre><pre><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman"'>using w2web to create the file case.klist_band, then<o:p></o:p></span></font></pre><pre><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman"'><o:p> </o:p></span></font></pre><pre><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman"'>x lapw1 –c -band -up –orb <o:p></o:p></span></font></pre><pre><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman"'>this runs without error messages and generates among others the file case.energyup. <o:p></o:p></span></font></pre><pre><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman"'><o:p> </o:p></span></font></pre><pre><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman"'>When I try to run <o:p></o:p></span></font></pre><pre><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman"'>x lapwso –c –up –orb <o:p></o:p></span></font></pre><pre><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman"'><o:p> </o:p></span></font></pre><pre><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman"'>I get the following error message:<o:p></o:p></span></font></pre>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>*** FORTRAN I/O ERROR 933: END (OR BEGIN) OF FILE WITH NO
"END=" SPECIFIER<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> FILE: HgTe_LDAU06.energyup, UNIT: 55<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>( 0) 0xc04ff3b0 __io_ded + 0x408
[/usr/lib//libcl.2]<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>( 1) 0xc050424c check_read + 0x64
[/usr/lib//libcl.2]<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>( 2) 0xc0504778 read_to_newline + 0x354
[/usr/lib//libcl.2]<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>( 3) 0xc0504ec0 __read_seq_record + 0x30
[/usr/lib//libcl.2]<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>( 4) 0xc0504bdc __new_record + 0xcc
[/usr/lib//libcl.2]<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>( 5) 0xc04f5700 ____F90_START_IO + 0x4d8
[/usr/lib//libcl.2]<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>( 6) 0x0002311c _start + 0xa60
[/scratch2/wien2k/lapwso]<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>0.1u 0.0s 0:00 16%<o:p></o:p></span></font></p>
<pre><font size=3 face="Times New Roman"><span style='font-size:12.0pt;
font-family:"Times New Roman"'><o:p> </o:p></span></font></pre><pre><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman"'>The computer I use for the calculations is not connected to the Internet (the Bilbao Crystal Server). <font
color=navy><span style='color:navy'>D</span></font>o<font color=navy><span
style='color:navy'>es</span></font> the file case.klist_band generated from w2web have the special k-values needed to get the energy values for the spaghetti-plot ?<font
color=navy><span style='color:navy'><o:p></o:p></span></font></span></font></pre><pre><font
size=2 color=navy face=Arial><span style='font-size:10.0pt;font-family:Arial;
color:navy'><o:p> </o:p></span></font></pre><pre><font size=3
face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman"'>However, there is no problem plotting the bandstructure without so,<o:p></o:p></span></font></pre><pre><font
size=3 face="Times New Roman"><span style='font-size:12.0pt;font-family:"Times New Roman"'>when I just plot the bands with lapw1 –c -band -up –orb and the spaghetti –c –up directly (without running the lapwso). <o:p></o:p></span></font></pre>
<p><font size=3 face="Times New Roman"><span style='font-size:12.0pt'>I have
attached my case.struct file.<o:p></o:p></span></font></p>
<p><font size=3 face="Times New Roman"><span style='font-size:12.0pt'>Thanks!<o:p></o:p></span></font></p>
<p><font size=3 face="Times New Roman"><span style='font-size:12.0pt'>Best
regards<o:p></o:p></span></font></p>
<p><font size=3 face="Times New Roman"><span style='font-size:12.0pt'>Asta
Villanger<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
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