[Wien] lapw2 "help031" missing error

[Parker, David S.]

It turns out that this an error that shows up after one has generated a QTL file, as for a DOS calculation, and can
Be remedied by switching the "QTL" in the first three characters of case.in2(c) to TOT.  Thanks, David

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Zhu, Jianxin
Sent: Sunday, April 13, 2014 12:02 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] lapw2 "help031" missing error

Peter and David, 

It looks like I didn't encounter the problem either with

x lapw2 -so -qtl -p -up/dn


or with

x lapw2 -p -so -up/dn -fermi
x lapwdm -p -so -up


unless I did something as I reported yesterday.



Cheers,


Jianxin

On 4/13/14 8:58 AM, "Peter Blaha" <pblaha at theochem.tuwien.ac.at> wrote:

>The problem can only be related to the input, i.e. you are trying a
>calculation with QTL in case.in2c, not with TOT.
>
>I'm aware of a problem in   x lapw2 -so -qtl -p -up/dn
>
>which seems to match your error message.
>
>I've found the problem and it will be fixed in the next release.
>
>If you want to calculate orbital moments,
>just run (make sure, case.in2c contains TOT and not QTL)
>
>x lapw2 -p -so -up/dn -fermi
>x lapwdm -p -so -up
>
>
>Am 11.04.2014 16:30, schrieb Parker, David S.:
>> Has anyone encountered (and perhaps fixed) an error in lapw2? I am
>>running a spin polarized calculation, spin-orbit included, for Fe5Ce.
>>The scf run worked fine and I get converged results.   However, when I
>>then go to run a single cycle (to get orbital moments), I get the
>>following error. It seems to be related to a naming convention format
>>error in the setup for the "help031", "help032", etc. files as it is
>>looking for files "031", "032", etc. which are empty.  I have
>>experienced this error numerous times in different situations, even in
>>non-spin polarized calculations for semiconductors; it doesn't seem to
>>be related to the dm flag as it gives the same behavior when I don't
>>use this flag. Any help one can provide is most appreciated.  Thanks,
>>David Parker
>>
>>
>> dp3 at node021:Fe5Ce$ runsp_lapw -so -p -dm -NI -i 1
>>   LAPW0 END
>>   LAPW1 END
>>   LAPW1 END
>>   LAPW1 END
>>   LAPW1 END
>>   LAPW1 END
>>   LAPW1 END
>>   LAPW1 END
>>   LAPW1 END
>> LAPWSO END
>> LAPWSO END
>> LAPWSO END
>> LAPWSO END
>> forrtl: severe (24): end-of-file during read, unit 1001, file
>>/var/scratch/dp3/Fe5Ce/031
>> Image              PC                Routine            Line
>>Source
>> lapw2c             00000000005461DD  Unknown               Unknown
>>Unknown
>> lapw2c             0000000000544CE5  Unknown               Unknown
>>Unknown
>> lapw2c             00000000004E3E29  Unknown               Unknown
>>Unknown
>> lapw2c             000000000049B498  Unknown               Unknown
>>Unknown
>> lapw2c             000000000049ACA8  Unknown               Unknown
>>Unknown
>> lapw2c             00000000004BBFE2  Unknown               Unknown
>>Unknown
>> lapw2c             0000000000478EBA  outp_                     180
>>outp.f
>> lapw2c             0000000000464DBE  l2main_                  2125
>>l2main_tmp_.F
>> lapw2c             0000000000473C91  MAIN__                    605
>>lapw2_tmp_.F
>> lapw2c             000000000040411C  Unknown               Unknown
>>Unknown
>> libc.so.6          00002AF338768B54  Unknown               Unknown
>>Unknown
>> lapw2c             0000000000404019  Unknown               Unknown
>>Unknown
>>
>>>    stop error
>>
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>
>-- 
>-----------------------------------------
>Peter Blaha
>Inst. Materials Chemistry, TU Vienna
>Getreidemarkt 9, A-1060 Vienna, Austria
>Tel: +43-1-5880115671
>Fax: +43-1-5880115698
>email: pblaha at theochem.tuwien.ac.at
>-----------------------------------------
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