[Wien] lapw0 error

[Michael Gurnett]

Thanks Peter

That went a bit further, but now it crashed in the first cycle with


23.480u 15.551s 6:26.53 10.0%	0+0k 0+0io 23pf+0w
**  LAPW2 crashed!
rm: cannot remove `.in.tmp1': No such file or directory
rm: cannot remove `.in.tmp': No such file or directory
cp: cannot stat `.in.tmp': No such file or directory
sumpara            0804A5C1  Unknown               Unknown  Unknown
Unknown            00769E33  Unknown               Unknown  Unknown
sumpara            0804A68D  Unknown               Unknown  Unknown
sumpara            080535B8  Unknown               Unknown  Unknown
sumpara            0806F051  Unknown               Unknown  Unknown
sumpara            0807003A  Unknown               Unknown  Unknown
sumpara            0805B68F  Unknown               Unknown  Unknown
sumpara            0805B170  Unknown               Unknown  Unknown
sumpara            080858B7  Unknown               Unknown  Unknown
sumpara            080A7344  Unknown               Unknown  Unknown
sumpara            080A876C  Unknown               Unknown  Unknown
Image              PC        Routine            Line        Source
forrtl: severe (64): input conversion error, unit 17, file 
/home/dftuser/Wien2k/sqrt3_large/sqrt3_large.clmval_1
   psi	 user=0	 wallclock=0
   phi	 user=0	 wallclock=0
   gamma	 user=0	 wallclock=0
   beta	 user=0	 wallclock=0
   alpha	 user=0	 wallclock=0
   Summary of lapw2para:I am running the version that came just before this 
last update that you published during the weekMichael----- 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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> Wien at zeus.theochem.tuwien.ac.at
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>
>