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<div class="moz-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,enknew,workdiag,2*nbf-1,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="moz-txt-link-freetext" href="http://www.netlib.org/lapack/explore-html/df/d9a/group__complex16_h_eeigen_ga70c041fd19635ff621cfd5d804bd7a30.html#ga70c041fd19635ff621cfd5d804bd7a30">http://www.netlib.org/lapack/explore-html/df/d9a/group__complex16_h_eeigen_ga70c041fd19635ff621cfd5d804bd7a30.html#ga70c041fd19635ff621cfd5d804bd7a30</a><br>
<br>
On 5/18/2017 5:52 AM, Luis Ogando wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CANpt3siXfVCMUbkKKc_GxtHPKhEZFjHLOxGjAGYx1DhYC0GYzA@mail.gmail.com">
<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" moz-do-not-send="true">lcodacal@gmail.com</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
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<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" moz-do-not-send="true">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/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_<wbr>old<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>
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