Yes, I also doubt about energy but I could not find any energy related issue. Also, switching over Wien2k_18.2 is not an issue as other cases are working fine. Please find the data directory here https://we.tl/t-2d5o1Tp9e2
Regards Bhamu On Thu, Sep 26, 2019 at 5:45 PM Laurence Marks <laurence.ma...@gmail.com> wrote: > 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. > > 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. > > _____ > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu > > On Thu, Sep 26, 2019, 06:59 Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: > >> Dear Wien2k users, >> >> I am facing this issue, INVALID INPUT PARAMETER, first time and I could >> not figure it out how to solve this problem. >> I run a elastic calculation with very recent version of Wien2k and then >> tried to fit the data with Wien2k_18.2. >> 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. >> my rhmob/tetra/eos.ene and hmob/tetra/eos.lat files in */results/output >> seems okay to me. >> The */results/*struct files are correctly read from its home dir (one >> step own dir). >> I compared the case with another case which has been compiled with no >> error/warning and I see no data file is missing. >> >> >> The message on screen I am getting is >> >> >> eos_ >> tetra_ >> rhomb_ >> *************************************** >> *************************************** >> We are calculating elastic tensor for >> F Cubic phase: >> blebleble >> >> At volume: >> 1066.03 bohr^3 per formula >> *************************************** >> *************************************** >> >> >> ***************************** >> Birch Murnaghan fit done >> >> At volume= 1066.03 bohr^3 >> Pressure is: 0.000012 a.u. or 0.178 GPa >> Bulk modulus is: 0.009284 a.u or 136.579 GPa=(C11+2C12)/3 >> ***************************** >> >> Hit return to continue >> >> ***MESSAGE FROM ROUTINE DPOLFT IN LIBRARY SLATEC. >> ***POTENTIALLY RECOVERABLE ERROR, PROG ABORTED, TRACEBACK REQUESTED >> * INVALID INPUT PARAMETER. >> * ERROR NUMBER = 2 >> * >> ***END OF MESSAGE >> >> ***JOB ABORT DUE TO UNRECOVERED ERROR. >> 0 ERROR MESSAGE SUMMARY >> LIBRARY SUBROUTINE MESSAGE START NERR LEVEL COUNT >> SLATEC DPOLFT INVALID INPUT PARAME 2 1 1 >> >> >> ********************************** >> ******** Plotting results ******** >> ********************************** >> >> press RETURN to continue >> >> Do you want a hardcopy? (y/N) >> press RETURN to continue >> "tempor", line 4: warning: Cannot find or open file "tetra.strain" >> "tempor", line 4: warning: Cannot find or open file "tetra.fit" >> "tempor", line 4: No data in plot >> >> Do you want a hardcopy? (y/N) >> press RETURN to continue >> "tempor", line 4: warning: Cannot find or open file "rhomb.strain" >> "tempor", line 4: warning: Cannot find or open file "rhomb.fit" >> "tempor", line 4: No data in plot >> >> Do you want a hardcopy? (y/N) >> mv: No match. >> >> >> Any help will be appreciated. >> >> Regards >> Bhamu >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> >> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=lijmPdgURKLG8Jg1yGYgJRKN7TbUVllHL7wEWICSZmw&s=gjgKXw7in4dU-_DyiwF-R7H3gKY4B9D-KSSWbKLD91Q&e= >> SEARCH the MAILING-LIST at: >> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=lijmPdgURKLG8Jg1yGYgJRKN7TbUVllHL7wEWICSZmw&s=Vb3tfWjMcKdmWWVWWIWDcyaWASQGOLlpnMatgIrn_GU&e= >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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