<div dir="ltr"><div dir="ltr"><div class="gmail_default" style="font-size:large">hmmm,</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">Thanks Prof. Marks for suggesting to try a manual approach and I found one case_scf* was missing.<br></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">I managed many calculations with a script so in the problematic case, tetra__-4.0* calculations terminated incorrectly.</div><div class="gmail_default" style="font-size:large">Now, I managed the calculations.</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">Thank you very much.</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">Regards</div><div class="gmail_default" style="font-size:large">Bhamu<br clear="all"></div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><font size="4"><br></font></div></div></div></div></div></div></div></div></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Sep 26, 2019 at 6:39 PM Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com">kcbhamu85@gmail.com</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 dir="ltr"><div style="font-size:large"><font size="4">Thank you Prof. Gerhard and Marks,<br></font></div><div style="font-size:large"><font size="4">I am checking the calculations manually and preparing *ene and *lat files. I see some files are missing.</font></div><div style="font-size:large"><font size="4">Will update here for final conclusions, what mistake I did.</font></div><div style="font-size:large"><font size="4">Regards</font></div><div style="font-size:large"><font size="4">Bhamu<br></font></div><div style="font-size:large"><font size="4"><br></font></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Sep 26, 2019 at 6:32 PM Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</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">Dear Bahmu,<br>
there are no changes in SRC_elast since 2013 (most are from 2002 !) that is, it should not matter which version one uses (supposed they are compiled correctly)<br>
<br>
***MESSAGE FROM ROUTINE DPOLFT IN LIBRARY SLATEC.<br>
shows that a problem in anaelast appears when trying to fit the data for tetra (maybe later for rhomb, too)<br>
<br>
this means your tetra.lat and/or tera.ene files have a problem (and/or rhomb.ene and/or rhomb.lat) <br>
they should be created by the ana_elast_lapw script (not by the anaelast program !)<br>
the existence of eos.xxx files only is not enough !<br>
<br>
Do all necessary files exist and are all names and directories correct ? <br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
________________________________________<br>
Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von Dr. K. C. Bhamu [<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>]<br>
Gesendet: Donnerstag, 26. September 2019 14:39<br>
An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] some one using elast package can help me [INVALID INPUT PARAMETER]<br>
<br>
Yes, I also doubt about energy but I could not find any energy related issue.<br>
Also, switching over Wien2k_18.2 is not an issue as other cases are working fine.<br>
Please find the data directory here<br>
<a href="https://we.tl/t-2d5o1Tp9e2" rel="noreferrer" target="_blank">https://we.tl/t-2d5o1Tp9e2</a><br>
<br>
Regards<br>
Bhamu<br>
<br>
<br>
On Thu, Sep 26, 2019 at 5:45 PM Laurence Marks <<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a><mailto:<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>>> wrote:<br>
Probably you have some incorrect energies or something else is wrong in one or more of your calculations. It might be that there is a format problem; if you used 19.1 to calculate use the 19.1 elastic package. And/or switch to only using 18.2. I suggest that you plot the values by hand, which may also indicate the problem.<br>
<br>
Without the actual values you used I doubt that anyone can help you much more than this. They would need to replicate the problem in order to solve it.<br>
<br>
_____<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br>
<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a><<a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu</a>><br>
<br>
On Thu, Sep 26, 2019, 06:59 Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a><mailto:<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@gmail.com</a>>> wrote:<br>
Dear Wien2k users,<br>
<br>
I am facing this issue, INVALID INPUT PARAMETER, first time and I could not figure it out how to solve this problem.<br>
I run a elastic calculation with very recent version of Wien2k and then tried to fit the data with Wien2k_18.2.<br>
For one case I do not see any issue but for another case (225 SG for both the case), ana_elast_lapw is not generating rhomb.strain rhomb.fit, tetra.strain, and tetra.fit in the */results/output data.<br>
my rhmob/tetra/eos.ene and hmob/tetra/eos.lat files in */results/output seems okay to me.<br>
The */results/*struct files are correctly read from its home dir (one step own dir).<br>
I compared the case with another case which has been compiled with no error/warning and I see no data file is missing.<br>
<br>
<br>
The message on screen I am getting is<br>
<br>
<br>
eos_<br>
tetra_<br>
rhomb_<br>
***************************************<br>
***************************************<br>
We are calculating elastic tensor for<br>
F Cubic phase:<br>
blebleble<br>
At volume:<br>
1066.03 bohr^3 per formula<br>
***************************************<br>
***************************************<br>
<br>
<br>
*****************************<br>
Birch Murnaghan fit done<br>
<br>
At volume= 1066.03 bohr^3<br>
Pressure is: 0.000012 a.u. or 0.178 GPa<br>
Bulk modulus is: 0.009284 a.u or 136.579 GPa=(C11+2C12)/3<br>
*****************************<br>
<br>
Hit return to continue<br>
<br>
***MESSAGE FROM ROUTINE DPOLFT IN LIBRARY SLATEC.<br>
***POTENTIALLY RECOVERABLE ERROR, PROG ABORTED, TRACEBACK REQUESTED<br>
* INVALID INPUT PARAMETER.<br>
* ERROR NUMBER = 2<br>
*<br>
***END OF MESSAGE<br>
<br>
***JOB ABORT DUE TO UNRECOVERED ERROR.<br>
0 ERROR MESSAGE SUMMARY<br>
LIBRARY SUBROUTINE MESSAGE START NERR LEVEL COUNT<br>
SLATEC DPOLFT INVALID INPUT PARAME 2 1 1<br>
<br>
<br>
**********************************<br>
******** Plotting results ********<br>
**********************************<br>
<br>
press RETURN to continue<br>
<br>
Do you want a hardcopy? (y/N)<br>
press RETURN to continue<br>
"tempor", line 4: warning: Cannot find or open file "tetra.strain"<br>
"tempor", line 4: warning: Cannot find or open file "tetra.fit"<br>
"tempor", line 4: No data in plot<br>
<br>
Do you want a hardcopy? (y/N)<br>
press RETURN to continue<br>
"tempor", line 4: warning: Cannot find or open file "rhomb.strain"<br>
"tempor", line 4: warning: Cannot find or open file "rhomb.fit"<br>
"tempor", line 4: No data in plot<br>
<br>
Do you want a hardcopy? (y/N)<br>
mv: No match.<br>
<br>
<br>
Any help will be appreciated.<br>
<br>
Regards<br>
Bhamu<br>
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</blockquote></div>
</blockquote></div></div>