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<p>That <font color="#0000ff">output</font> file, case.<font
color="#0000ff">output</font>d, as far as I know is not used an
input to another calculation process. Thus, it seems safe to click
the "initlapw without saving" button which would be another way to
get around the "Couldn't write to /." error from "Save and
initlapw" in this case. Although, if you are clicking the
"initlapw without saving" or "Save and initlapw" button too
quickly, you might have missed viewing the case.outputd to check
if the condition gmax > gmin was meet. Proceeding with a gmin
value less then gmax could affect your results.</p>
<p>You didn't give the different file sizes of the case.outputd
files for the BP, ZnSiP2 and other. I suspect the file sizes are
smaller than the case.outptud files produced for the
C24H72N8In2Br14 and C16H20O7.</p>
<p>The TiC example in the usersguide [1] produces a case.outputd
with a file size of about 21.8 kB. That is a small unit cell and
one of the calculation cases when the error is not observed. The
C16H20O7 has a relatively large unit cell [2] in comparison to
that of TiC corresponding with the MB size case.outputd versus the
kB one, respectively.</p>
<p>Whether you get the error "Couldn't write to /." or not with
C16H20O7 seems to also depend on the type of computer system(s)
you are using (laptop, desktop, hpc? amount of RAM? SSD or HDD?
how may CPU cores? using a virtual machine or not? Etc.).</p>
<p>For running calculation with WIEN2k, you have probably noticed
how a single desktop computer is good for small unit cells but
when moving to large structures such as slabs it can push
researchers into using a hpc (e.g., the Roadrunner [3]).</p>
<p>At [4], you can probably see how there is quite a bit of
difference in the computing ability and the computer resources
between say a $1,700 desktop and a $101,000,000 Roadrunner
computer system.<br>
</p>
[1]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a><span
class="c-bibliographic-information__value"></span><br>
<span class="c-bibliographic-information__value">[2]
<a class="moz-txt-link-freetext" href="https://doi.org/10.1007/s00894-022-05340-3">https://doi.org/10.1007/s00894-022-05340-3</a></span><br>
<span class="c-bibliographic-information__value">[3] </span><span
class="c-bibliographic-information__value"><a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/Roadrunner_(supercomputer)">https://en.wikipedia.org/wiki/Roadrunner_(supercomputer)</a></span><span
class="c-bibliographic-information__value"></span><br>
<span class="c-bibliographic-information__value">[4]
<a class="moz-txt-link-freetext" href="https://insidehpc.com/2012/03/supercomputers-vs-your-computer-a-bang-for-the-buck-battle/">https://insidehpc.com/2012/03/supercomputers-vs-your-computer-a-bang-for-the-buck-battle/</a></span>
<p><span class="c-bibliographic-information__value"></span></p>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 7/20/2023 10:23 PM, karina Khan
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CADX0d2-B=ZHk1K8OstEE9Ec_RgbY3zU7DhwnTOHmUELO=1OqXA@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="auto">Thank you for your response. I want to ask you
that if I complete the process by clicking continue initlapw
without saving will it affect my results as doing so I didn't
find any error in scf convergence.
<div dir="auto"><br>
</div>
<div dir="auto">One more thing this " System Error....Couldn't
write to/." didn't observe in other molecules like BP, ZnSiP2
and other.</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, 21 Jul, 2023, 8:14 AM
Gavin Abo, <<a href="mailto:gabo13279@gmail.com"
moz-do-not-send="true" class="moz-txt-link-freetext">gabo13279@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<p>On an older, slower computer system, I was able to
reproduce the error displayed in w2web as:</p>
<p><b>System Error</b></p>
<p>Couldn't write to /.</p>
<p><u>back to last page</u><br>
</p>
<p>To produce the error, what I did in w2web was 1) I
clicked the "view case.outputd and cp case.in0_std
case.in0" button, 2) paused about 5 seconds, and 3)
clicked the "Save and initlapw" button.</p>
<p>The file size of the case.outputd is 43.6 MB. I suspect
the error results because my computer is slow in opening
the case.outputd file where I clicked on the save button
before the file got opened up.</p>
<p>When I clicked "view case.klist" followed by clicking as
fast as possible "Save and initlapw", I do not encounter
the same error. The file size of case.klist, however, is
only 101 bytes.</p>
<p>I also 1) clicked the "view case.outputd and cp
case.in0_std case.in0" button, 2) paused about 1 minute,
and 3) clicked the "Save and initlapw" button. When doing
that, the error did not occur.<br>
</p>
<p>I put the 43.6 MB case.outputd on a new faster computer
system clicking the "Save and initlapw" button immediately
after having clicked the "view case.outputd and cp
case.in0_std case.in0" button and the error do not appear.</p>
<p>From that, it seems to be a computer system resource
limitation that is causing the error.</p>
<p>Kind Regards,</p>
Gavin<br>
WIEN2k user<br>
<div><br>
</div>
<div>On 7/14/2023 4:59 AM, karina Khan wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div dir="auto">Ok I will keep this thing in my mind for
future</div>
<div dir="auto">This command works well with different
systems like Cs2AgInBr6, BP but not with system having
molecular formula C24H72N8In2Br14 and C16H20O7<br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, 13 Jul, 2023,
8:34 PM Peter Blaha, <<a
href="mailto:peter.blaha@tuwien.ac.at"
target="_blank" rel="noreferrer"
moz-do-not-send="true" class="moz-txt-link-freetext">peter.blaha@tuwien.ac.at</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px
0px 0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex">
<div>
<p>I cannot reproduce this. It works perfectly fine
with me.</p>
<p>Please try again in another case. Or use the
recommended fast mode. This will set automatically
good parameters in case.in0/1/2 and klist, and not
the "stupid" defaults of the step by step
initialization.</p>
<p>PS: You cannot send large images to the mailing
list. There is a limit of 40 kB per message.<br>
</p>
<p><br>
</p>
<div>Am 13.07.2023 um 11:48 schrieb karina Khan:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>Dear Wien2k users,</div>
<div> During
initialisation, I stuck up in the step <b>view
case.outpd and cp case.in0_std case.in0, </b>when
I click on the step save and initlapw, I get a
<b>System Error couldn't write to/. </b> back
to last page. <br>
</div>
<div>However this step is working for the other
sample but not for this new sample having 32
atoms.</div>
<div>Looking for your suggestions</div>
<div>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr"><b><font
color="#0b5394">Thanks
& Regards<span
style="font-family:Wingdings;font-size:48px"></span></font></b></div>
<div><b><font color="#0b5394">Karina
Khan</font></b></div>
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<pre cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a href="mailto:peter.blaha@tuwien.ac.at" rel="noreferrer noreferrer" target="_blank" moz-do-not-send="true" class="moz-txt-link-freetext">peter.blaha@tuwien.ac.at</a>
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