[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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