[Wien] lapw2 "help031" missing error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Apr 14 07:32:03 CEST 2014
a) x lapw2 -qtl modifies case.in2 and puts QTL instead of TOT.
However, after the lapw2 command finishes, it is automatically changed
back. Of course, if the job gets killed, the latter will not happen and
with "QTL" in case.in2 all further run_lapw calculations are WRONG.
b) The crash in x lapw2 -so -qtl may or may not happen, this
depends on the number of bands, which in certain cases could be
communicated in the wrong way.
On 04/13/2014 08:00 PM, Parker, David S. wrote:
> 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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>
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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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