[Wien] some one using elast package can help me [INVALID INPUT PARAMETER]

Dr. K. C. Bhamu kcbhamu85 at gmail.com
Thu Sep 26 13:56:26 CEST 2019


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
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