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<p>Hi Gavin,</p>
<p><br>
</p>
<p>You are right, there are .timeso files (but no .stdoutso) for each k-point and the ones that fail to complete </p>
<p>have an error message:</p>
<p><span><br>
</span></p>
<p><span>-cn0130 Bus error</span> </p>
<div><br>
</div>
<div>Considering that this error occurs due to a specific choice of <span style="font-size: 12pt;">spin direction, can <span style="font-family: Calibri, Arial, Helvetica, sans-serif, "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols; font-size: 16px;">it
be due to software bug? </span></span></div>
<br>
<br>
Thanks,
<div>Fhokrul<br>
<br>
<br>
<br>
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<div id="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 Gavin Abo <gsabo@crimson.ua.edu><br>
<b>Sent:</b> Tuesday, March 7, 2017 12:52 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] lapwsopara error</font>
<div> </div>
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<div class="PlainText">For example, in the lapwsopara_lapw file on line 292 there is<br>
<br>
>& .stdoutso_$loop<br>
<br>
and on line 297 there is<br>
<br>
>>.timeso_$loop<br>
<br>
So, some errors that occur might be redirected into these dot files <br>
(which are usually hidden unless ls -a is used or show hidden is <br>
selected in a graphic file manager [ <br>
<a href="http://askubuntu.com/questions/94780/what-are-dot-files" id="LPlnk378098" previewremoved="true">http://askubuntu.com/questions/94780/what-are-dot-files</a> ]). So if you
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<a id="LPUrlAnchor_14888851120720.3473197197622895" href="http://askubuntu.com/questions/94780/what-are-dot-files" target="_blank" style="text-decoration: none;">What are dot-files? - Ask Ubuntu</a></div>
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askubuntu.com</div>
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I am having a hard time grasping what dot-files are or what they are for. Are they directories? How do I navigate to them? Thank you!</div>
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<br>
<br>
haven't already done so, I suggest also checking the .timeso_* and <br>
.stdoutso_* files if they exist.<br>
<br>
On 3/6/2017 8:04 AM, Peter Blaha wrote:<br>
> All this info does not help.<br>
> There must be somewhere an info why some of the lapwso calculations <br>
> crash.<br>
> What is in the error files, or in the STDOUT of your batch job.<br>
><br>
> Eventually try to put my lapwso uplapwso_1.def line at the end of <br>
> your job, or add ls -als /path-to-vector-file/*vector*<br>
><br>
><br>
><br>
> On 03/06/2017 02:29 PM, Md. Fhokrul Islam wrote:<br>
>> Hi Prof Blaha,<br>
>><br>
>><br>
>> Thank you for your reply. Here is some more info about this calculation.<br>
>><br>
>><br>
>> I am using Wien2k16 which is compiled using intel/2017.<br>
>><br>
>><br>
>> I have checked the output files from lapw1c which look correct to<br>
>> me. Unfortunately,<br>
>><br>
>> I couldn't check vector* files since it was in temporary scratch<br>
>> directory which are<br>
>><br>
>> automatically deleted after the job exits form the queue. But the<br>
>> corresponding energyup/dn<br>
>><br>
>> files are ok. For each k-point it writes out all eigenvalues for the<br>
>> corresponding k-point:<br>
>><br>
>><br>
>> (more lines above)<br>
>><br>
>> 200.20204200.20204198.22381 0.20204 0.20204 0.20204 0.20204 0.20204<br>
>> 0.20204 0.20204 0.20204 0.20204 0.20204 0.00000<br>
>> 0.20204 0.20204 -1.77619999.00000997.00000997.00000<br>
>> 0.60204999.00000999.00000999.00000999.00000999.00000<br>
>> 1.666666666667E-01 1.666666666667E-01 5.000000000000E-01 1<br>
>> 9481 7160 1.0<br>
>> 1 -2.97772569684435<br>
>> 2 -2.97708536428630<br>
>> 3 -2.97619544771632<br>
>> 4 -2.30343486814166<br>
>> .....<br>
>> So I think lapw1 works fine. But the problem is in lapwso. Here is the<br>
>> k-mesh that I am using for 001 (same for 110 direction<br>
>> which works fine):<br>
>><br>
>> 1 1 1 3 6 1.0 -7.0 1.5<br>
>> 16 k, div: ( 3 3 1)<br>
>> 2 1 3 3 6 1.0<br>
>> 3 1 5 3 6 1.0<br>
>> 4 3 1 3 6 1.0<br>
>> 5 3 3 3 6 1.0<br>
>> 6 3 5 3 6 1.0<br>
>> 7 5 1 3 6 1.0<br>
>> 8 5 3 3 6 1.0<br>
>> 9 5 5 3 6 1.0<br>
>> END<br>
>><br>
>> For k-points 2,3,4, 6 and 9 it created all energyso* and outputso* files<br>
>> correctly. But for the remaining k-points<br>
>> it didn't. The supercell has 135 atoms and it is supposed to write<br>
>> parameters for each atoms for both spins and<br>
>> then write out the energy. But it turns out the file ends after writing<br>
>> the parameters for atoms upto 133 spin 1.<br>
>> Here is how the end of the outputso_1 file looks like (the same for<br>
>> other 3 incomplete files)<br>
>><br>
>> outputso_1:<br>
>><br>
>> relativistic lo: 1 0.300000000000000 2<br>
>> 4<br>
>> -0.420088705696323<br>
>> RLO COEFFICIENT: l,A,B,C 1 10.38893 0.00000 -11.18331<br>
>><br>
>> ATOMIC PARAMETERS FOR ** SPIN=1<br>
>><br>
>> ENERGY PARAMETERS ARE 0.20 0.20 -1.78 0.20 0.20<br>
>> 0.20 0.20<br>
>> for lo:<br>
>> 0.20 0.20 -1.78 999.00<br>
>> 997.00 997.00 0.60 999.00<br>
>> 999.00 999.00 999.00 999.00<br>
>><br>
>> energysoup_1 (last few lines):<br>
>><br>
>> 200.20204200.20204198.22005 0.20204 0.20204 0.20204 0.20204 0.20204<br>
>> 0.20204 0.20204 0.20204 0.20204 0.20204 0.00000<br>
>> 0.20204 0.20204 -1.77995999.00000997.00000997.00000<br>
>> 0.60204999.00000999.00000 0.30000999.00000999.00000<br>
>> 200.20204200.20204198.22192 0.20204 0.20204 0.20204 0.20204 0.20204<br>
>> 0.20204 0.20204 0.20204 0.20204 0.20204 0.00000<br>
>> 0.20204 0.20204 -1.77808999.00000997.00000997.00000<br>
>> 0.60204999.00000999.00000 0.30000999.00000999.00000<br>
>><br>
>> Clearly both of these files are incomplete. I think memory is not an<br>
>> issue as I am using about 9GB/core and also have<br>
>> 500 GB disk space available. System doesn't have any symmetry for both<br>
>> in-plane and out-of-plane calculations.<br>
>><br>
>> By the way, there seems to be a formatting problem in outputso files.<br>
>> After writing out parameters for 99 atoms<br>
>> it places an asterisk in place of atom index as shown in the above.<br>
>><br>
>> ATOMIC PARAMETERS FOR ** SPIN=1<br>
>><br>
>><br>
>> Kind regards,<br>
>> Fhokrul<br>
>><br>
>><br>
>><br>
>><br>
>> ------------------------------------------------------------------------<br>
>> *From:* Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of<br>
>> Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
>> *Sent:* Monday, March 6, 2017 9:54 AM<br>
>> *To:* A Mailing list for WIEN2k users<br>
>> *Subject:* Re: [Wien] lapwsopara error<br>
>><br>
>> 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>
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