<div dir="ltr"><div><div><div><div>Dear Gavin,<br><br></div> Thank you very much for your answer.<br></div> I am using Wien2k 14.2 and, unfortunately, that was the only message I got from the standard output file (queuing system). The error files and case.dayfile have no useful information.<br></div><div> The interruption was during the hf execution, after lapw1, that finished without a problem.<br></div> It was not the first time I had to restart the calculation due to a shut down. In the other cases, I restarted the calculation from scratch, but, with a non parallel calculation, I have to solve this reinitialization issue or the calculation will never end. So, I would be glad if someone else could give me another hint.<br></div><div> Thank you again.<br></div><div> All the best,<br></div><div> Luis<br><br><br></div> <br></div><div class="gmail_extra"><br><div class="gmail_quote">2017-05-18 11:35 GMT-03:00 Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF">
<div class="m_-1138370196308042617moz-cite-prefix">Sorry, those code line numbers are for
WIEN2k 16.1. For example, if you are using WIEN2k 14.2, the line
numbers should be 998 instead of 1354 and 1006 instead of 1365 in
SRC_hf/calc_h.F.<div><div class="h5"><br>
<br>
On 5/18/2017 8:19 AM, Gavin Abo wrote:<br>
</div></div></div><div><div class="h5">
<blockquote type="cite">
<div class="m_-1138370196308042617moz-cite-prefix">Unfortunately, I think that error
message can tell you "why" the calculation stopped, but it might
not tell you the initial "cause" of it. That is likely because
the issue that caused it happened earlier in the calculation
(perhaps lapw1?). The vector file size is smaller than the
vectorhf_old. I'm not sure if they should be the same size or
not. If so, perhaps you need to restart the calculation in the
lapw1 step (-s lapw1) to regenerate the vector file instead of
starting with the hf step (-s hf), which I believe comes later
in the calculation from that of lapw1, or you might just have to
start the calculation over from scratch.<br>
<br>
In SRC_hf/calc_h_2.F, you should see:<br>
<br>
line 1354: <br>
!_COMPLEX call
zheev('V','U',nbf,ham,nbf,<wbr>enknew,workdiag,2*nbf-1,<wbr>rworkdiag,info)<br>
<br>
line 1365:<br>
if (info .ne. 0) then<br>
print *, 'info=', info<br>
stop 'error in calc_h_2: info not equal to 0'<br>
endif<br>
<br>
From the code above, you can see that there likely should be a
little more error information available from the "print *,
'info=', info" statement that you did not report. I believe
this should have been printed to the standard output (terminal
or std output file if you are using a queuing system).<br>
<br>
Depending on the value of the info variable, the calculation
seems to have stopped because it encountered an illegal value or
there was a convergence problem [1]:<br>
<br>
INFO is INTEGER<br>
= 0: successful exit<br>
< 0: if INFO = -i, the i-th argument had an
illegal value<br>
> 0: if INFO = i, the algorithm failed to
converge; i<br>
off-diagonal elements of an intermediate
tridiagonal<br>
form did not converge to zero.<br>
<br>
Perhaps, the software developers of the hf code have further
insight than I currently do into what could resolve the problem.<br>
<br>
[1]
<a class="m_-1138370196308042617moz-txt-link-freetext" href="http://www.netlib.org/lapack/explore-html/df/d9a/group__complex16_h_eeigen_ga70c041fd19635ff621cfd5d804bd7a30.html#ga70c041fd19635ff621cfd5d804bd7a30" target="_blank">http://www.netlib.org/lapack/<wbr>explore-html/df/d9a/group__<wbr>complex16_h_eeigen_<wbr>ga70c041fd19635ff621cfd5d804bd<wbr>7a30.html#<wbr>ga70c041fd19635ff621cfd5d804bd<wbr>7a30</a><br>
<br>
On 5/18/2017 5:52 AM, Luis Ogando wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>
<div> I do not know if it is relevant, but my calculation
is complex (-c).<br>
</div>
Thank you again,<br>
</div>
Luis<br>
<br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">2017-05-18 8:29 GMT-03:00 Luis Ogando
<span dir="ltr"><<a href="mailto:lcodacal@gmail.com" target="_blank">lcodacal@gmail.com</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div>
<div>
<div>
<div>
<div>Dear Wien2k community,<br>
<br>
</div>
I am trying to calculate the dielectric
function for wurtzite GaP using -hf and -so as
previously discussed ( <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14603.html" target="_blank">http://www.mail-archive.com/wi<wbr>en@zeus.theochem.tuwien.ac.at/<wbr>msg14603.html</a>
).<br>
</div>
There was a shut down of the machine during
the hf execution in the first step of the
calculation ( run_lapw -hf ... ). When the
machine came back, I removed the case.vectorhf
(case.vectorhf_old is still there) and
case.energyhf. Then, I executed <br>
<br>
run_lapw -hf -NI -s hf -ec 0.0001 -cc 0.0001 -i
200<br>
<br>
</div>
trying to restart the calculation (non-parallel
execution due to the HF x SO issue discussed in the
previous messages above). <br>
</div>
The calculation restarted without a problem, but
when the the case.vectorhf reached 187MB (less than a
half of the expected size, see below) I got an error.<br>
<br>
-rw-r--r-- 1 luisoda luisoda 187M Mai 18 03:51
GaPwurtHSE-DielSO-1.vector<br>
-rw-r--r-- 1 luisoda luisoda 187M Mai 18 00:14
GaPwurtHSE-DielSO-1.vectorhf<br>
-rw-r--r-- 1 luisoda luisoda 565M Abr 23 21:33
GaPwurtHSE-DielSO-1.vectorhf_o<wbr>ld<br>
<br>
</div>
The only related error message I found it was:<br>
<div>
<div>
<div>
<div><br>
error in calc_h: info not equal to 0<br>
<br>
</div>
<div> I am probably making a mistake when
restarting the calculation and I would really
appreciate any help with this issue.<br>
</div>
<div> Many thanks in advance.<br>
</div>
<div> All the best,<br>
</div>
<div> Luis<br>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
</div>
</blockquote>
</blockquote>
<p><br>
</p>
</div></div></div>
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