<div dir="ltr"><div dir="ltr"><div style="font-size:large" class="gmail_default"></div><div class="gmail_default" style="font-size:large">Yes, I also doubt about energy but I could not find any energy related issue.</div><div class="gmail_default" style="font-size:large">Also, switching over Wien2k_18.2 is not an issue as other cases are working fine.</div><div class="gmail_default" style="font-size:large">Please find the data directory here</div><div class="gmail_default" style="font-size:large"><a href="https://we.tl/t-2d5o1Tp9e2">https://we.tl/t-2d5o1Tp9e2</a></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><div style="font-size:large" class="gmail_default">Regards</div><div style="font-size:large" class="gmail_default">Bhamu</div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Sep 26, 2019 at 5:45 PM Laurence Marks <<a href="mailto:laurence.marks@gmail.com">laurence.marks@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="auto"><div>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.<div dir="auto"><br></div><div dir="auto">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.</div><div dir="auto"><br><div dir="auto">_____<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></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Sep 26, 2019, 06:59 Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com" rel="noreferrer" target="_blank">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">Dear Wien2k users,</div><div style="font-size:large"><br></div><div style="font-size:large">I am facing this issue, INVALID INPUT PARAMETER, first time and I could not figure it out how to solve this problem.</div><div><div><font size="4">I run a elastic calculation with very recent version of Wien2k and then tried to fit the data with Wien2k_18.2.</font></div></div><div style="font-size:large">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.</div><div style="font-size:large">my rhmob/tetra/eos.ene and hmob/tetra/eos.lat files in */results/output seems okay to me.</div><div style="font-size:large">The */results/*struct files are correctly read from its home dir (one step own dir).</div><div style="font-size:large">I compared the case with another case which has been compiled with no error/warning and I see no data file is missing.</div><div style="font-size:large"><br></div><div style="font-size:large"><br></div><div style="font-size:large">The message on screen I am getting is</div><div style="font-size:large"><br></div><div style="font-size:large"><br></div><div style="font-size:large">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.</div><div style="font-size:large"><br></div><div style="font-size:large"><br></div><div style="font-size:large">Any help will be appreciated.</div><div style="font-size:large"><br></div><div style="font-size:large">Regards</div><div style="font-size:large">Bhamu<br></div></div>
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