[Wien] lapw0 error

[Michael Gurnett]

Sorry, forgot to mention I do have the problem with **** in clm for the 
number of plane waves. Looks like I've hit a limit. I guess I'll have to try 
GMax 19

Michael
----- Original Message ----- 
From: "Peter Blaha" <pblaha at theochem.tuwien.ac.at>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Monday, October 24, 2005 11:19 AM
Subject: Re: [Wien] lapw0 error


> 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
> --------------------------------------------------------------------------
> 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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