[Wien] lapw0 error

[Peter Blaha]

You have to look into your /home/dftuser/Wien2k/sqrt3_large/sqrt3_large.clmsum
file.
Search for "PW" and check this line (no ***** !)
goto the end of the file and again check if there are some wrong characters.

PS: I assume also your lapw0 version is a recent one ?

PS: when increasing GMAX, NEVER run dstart again. Just continue with your
previous scf cycle with increased GMAX in case.in2 (it should then quickly
converge and must not need so many iterations)

PPS: The search of the mailing list at www.wien2k.at/reg_users (not with 
google, but our own text search) should work again.


> I'm trying to run a calculation that has previously worked. I've only
> increased GMax to 20 (I have H atoms). However, I've run dstart 3 times now an
> it seems to end fine, but as soon as I start the SCF I get the following error
> 
> 
> forrtl: severe (64): input conversion error, unit 8, file
> /home/dftuser/Wien2k/sqrt3_large/sqrt3_large.clmsum
> Image              PC        Routine            Line        Source
> lapw0              080E3300  Unknown               Unknown  Unknown
> lapw0              080E1ED8  Unknown               Unknown  Unknown
> lapw0              080C044B  Unknown               Unknown  Unknown
> lapw0              0809991C  Unknown               Unknown  Unknown
> lapw0              08099E3B  Unknown               Unknown  Unknown
> lapw0              080AA97E  Unknown               Unknown  Unknown
> lapw0              080A9995  Unknown               Unknown  Unknown
> lapw0              080624FF  Unknown               Unknown  Unknown
> lapw0              0804A9AD  Unknown               Unknown  Unknown
> Unknown            00769E33  Unknown               Unknown  Unknown
> lapw0              0804A8E1  Unknown               Unknown  Unknown
> cat: No match.The number of plane wave does not seem to be a problem (checked
> case.output2), so I'm at a bit of a loss as to what is causing this problemThe
> google search on the homepage doesn't seem to be working so I have had
> problems checking the mailing listHope someone can helpMichael
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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