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<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">Hi Prof Blaha,</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><br>
</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">Thank you for your reply. Here is some more info about this calculation. </p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><br>
</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">I am using Wien2k16 <span style="font-size: 12pt;">which is compiled using intel/2017.</span></p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><br>
</p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">I have checked the output files from lapw1c which look correct to me. <span style="font-size: 12pt;">Unfortunately, </span></p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><span style="font-size: 12pt;">I couldn't check vector* files since it was in temporary </span><span style="font-size: 12pt;">scratch directory which are </span></p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><span style="font-size: 12pt;"></span><span style="font-size: 12pt;">automatically deleted </span><span style="font-size: 12pt;">after the </span><span style="font-size: 12pt;">job
exits form the queue. But the corresponding energyup/dn</span></p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><span style="font-size: 12pt;">files are ok. For each k-point it writes out all eigenvalues for the corresponding k-point:</span></p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><span style="font-size: 12pt;"><br>
</span></p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><span style="font-size: 12pt;">(more lines above)</span></p>
<p style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;"><span style="font-size: 12pt;"></span></p>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
<div>200.20204200.20204198.22381 0.20204 0.20204 0.20204 0.20204 0.20204 0.20204 0.20204 0.20204 0.20204 0.20204 0.00000</div>
<div> 0.20204 0.20204 -1.77619999.00000997.00000997.00000 0.60204999.00000999.00000999.00000999.00000999.00000</div>
<div> 1.666666666667E-01 1.666666666667E-01 5.000000000000E-01 1 9481 7160 1.0</div>
<div> 1 -2.97772569684435</div>
<div> 2 -2.97708536428630</div>
<div> 3 -2.97619544771632</div>
<div> 4 -2.30343486814166</div>
<div> .....</div>
So I think lapw1 works fine. But the problem is in lapwso. Here is the k-mesh that I am using for 001 (same for 110 direction</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
which works fine):</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
<div> 1 1 1 3 6 1.0 -7.0 1.5 16 k, div: ( 3 3 1)</div>
<div> 2 1 3 3 6 1.0</div>
<div> 3 1 5 3 6 1.0</div>
<div> 4 3 1 3 6 1.0</div>
<div> 5 3 3 3 6 1.0</div>
<div> 6 3 5 3 6 1.0</div>
<div> 7 5 1 3 6 1.0</div>
<div> 8 5 3 3 6 1.0</div>
<div> 9 5 5 3 6 1.0</div>
<div>END</div>
<div><br>
</div>
For k-points 2,3,4, 6 and 9 it created all energyso* and outputso* files correctly. But for the remaining k-points</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
it didn't. The supercell has 135 atoms and it is supposed to write parameters for each atoms for both spins and </div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
then write out the energy. B<span style="font-size: 12pt;">ut </span><span style="font-size: 12pt;">it turns out the file ends after writing the parameters for atoms upto 133 spin 1.</span></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
<span style="font-size: 12pt;"></span><span style="font-size: 12pt;">Here is how the end of the outputso_1 file looks like (the same for other 3 incomplete files)</span></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
outputso_1:</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
<div> relativistic lo: 1 0.300000000000000 2 4</div>
<div> -0.420088705696323</div>
<div>RLO COEFFICIENT: l,A,B,C 1 10.38893 0.00000 -11.18331</div>
<div><br>
</div>
<div> ATOMIC PARAMETERS FOR ** SPIN=1</div>
<div><br>
</div>
<div> ENERGY PARAMETERS ARE 0.20 0.20 -1.78 0.20 0.20 0.20 0.20</div>
<div> for lo:</div>
<div> 0.20 0.20 -1.78 999.00</div>
<div> 997.00 997.00 0.60 999.00</div>
<div> 999.00 999.00 999.00 999.00</div>
<div><br>
</div>
<div>energysoup_1 (last few lines): </div>
<div><br>
</div>
<div>
<div>200.20204200.20204198.22005 0.20204 0.20204 0.20204 0.20204 0.20204 0.20204 0.20204 0.20204 0.20204 0.20204 0.00000</div>
<div> 0.20204 0.20204 -1.77995999.00000997.00000997.00000 0.60204999.00000999.00000 0.30000999.00000999.00000</div>
<div>200.20204200.20204198.22192 0.20204 0.20204 0.20204 0.20204 0.20204 0.20204 0.20204 0.20204 0.20204 0.20204 0.00000</div>
<div> 0.20204 0.20204 -1.77808999.00000997.00000997.00000 0.60204999.00000999.00000 0.30000999.00000999.00000</div>
<div><br>
</div>
Clearly both of these files are incomplete. I think memory is not an issue as I am using about 9GB/core and also have </div>
<div>500 GB disk space available. <span style="font-size: 12pt;">System doesn't have any symmetry for both in-plane and out-of-plane calculations.</span></div>
<div><span style="font-size: 12pt;"><br>
</span></div>
<div><span style="font-size: 12pt;">By the way, there seems to be a formatting problem in outputso files. After writing out parameters for 99 atoms</span></div>
<div><span style="font-size: 12pt;">it places an asterisk in place of atom index as shown in the above.</span></div>
<div><span style="font-size: 12pt;"><br>
</span></div>
<div><span style="font-size: 12pt;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"> ATOMIC PARAMETERS FOR ** SPIN=1</span><br>
</span></div>
<div><span style="font-size: 12pt;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"><br>
</span></span></div>
<div><span style="font-size: 12pt;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;"><br>
</span></span></div>
<div><span style="font-size: 12pt;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">Kind regards,</span></span></div>
<div><span style="font-size: 12pt;"><span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">Fhokrul</span></span></div>
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<div id="x_x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size: 11pt;"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
<b>Sent:</b> Monday, March 6, 2017 9:54 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] lapwsopara error</font>
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<font size="2"><span style="font-size: 10pt;">
<div class="x_PlainText">Only you can find the real reason for this problem.<br>
<br>
You are saying that you can find all 9*2 lapw1 calculations worked ?<br>
<br>
Check<br>
<br>
ls -als *scf1*<br>
ls -als *energy*<br>
ls -als *vector* (are you using SRCATCH ?, the search for the vector <br>
files in the corresponding scratch directories.<br>
<br>
If they are all ok and complete, you can try to run lapwso individually <br>
for all 9 cases:<br>
<br>
time lapwso uplapwso_1.def runs specifically the calculation <br>
producing the scfsoup_1 and *vectorso*_1 files.<br>
<br>
Check the corresponding outputso*_1 file, and then check for any error <br>
or if the vector/scfso files have been created now.<br>
<br>
Possible problems: memory ? disk space ? network problems ?<br>
Most likely, the 2 directions have different symmetry, .... and thus <br>
requirements.<br>
<br>
Best regards<br>
</div>
</span></font></div>
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