[Wien] error in Vorb....uporb.def failed
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Apr 11 09:21:31 CEST 2014
x lapdwm -dn -c # I hope, these are just typos and you ran the
correct command. (lapwdm)
Again, you have to look into all files/messages created by such a step.
It is impossible that the dmatdn file is empty WITHOUT any informative
message.
Eventually, you do not have case.vectordn anymore (or an scratch,...)
If you have a case.dmatdn file from a previous saveed case (even at
slightly different geometry/volume), use this.
Otherwise you have to rm case.dmatup (so no case.dmatup and dn) and
continue with runsp (without this file, the "orb" step should be
stepped over).
On 04/11/2014 09:07 AM, shamik chakrabarti wrote:
> Sir,
>
> I have checked case.dmatup and case.dmatdn.....case.dmatup is
> written while case.dmatdn empty....*& also case.dmatdn_old is also empty
> as the problem occured at the first iteration when we restarted the
> calculation after a crash.....however the calculation was restarted as
> that crash occur at the last step of previous scf cycle.....*
>
> eventually...I have run x lapdwm -dn -c...although it takes a minute to
> complete....still we find that case.dmatdn file is empty!!...
>
> Looking forward to your precious suggestions...
>
> with regards,
>
>
> On Fri, Apr 11, 2014 at 11:09 AM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
> So please: "read the message".
>
> It says that "end-of-file" is reached on case.dmatdn
>
> This means that this file is ether missing or incomplete.
>
> ls -alsrt *dmat*
>
> gives you a list of all dmat-files including size and the date when
> it was created.
> Compare case.dmatdn with dmatup.
> These 2 files should have same sizes and creation date.
> Look with an editor into these 2 files and compare.
>
> Most likely the problem is at some earlier stage (previous iteration) of
> your scf-cycle. Maybe the lapw2/lapwdm -dn step failed in the previous
> iteration,..... ???
>
> Eventually try:
>
> rm *.bro*
> cp case.dmatup_old case.dmatup
> cp case.dmatdn_old case.dmatdn
> x orb -up # ? is it working now ?
>
> If yes, continue with your runsp ... job
>
> Am 10.04.2014 12:33, schrieb shamik chakrabarti:
>
> Sir,
>
> I have not found any error message either in case.scforb
> or case.outputorb file.....also there is no non-empty error
> file....however after executing x orb -up in the
> command line the following error appears:
>
> forrtl: severe (24): end-of-file during read, unit 9, file
> /root/Desktop/Wien___Computations/case/case.dmatdn
> Image PC Routine Line
> Source
> orb 000000000043B379 Unknown
> Unknown Unknown
> orb 000000000040BC13 init_
> 294 init.f
> orb 00000000004037B1 MAIN__
> 103 main.f
> orb 0000000000402F26 Unknown
> Unknown Unknown
> libc.so.6 000000349521ECDD Unknown
> Unknown Unknown
> orb 0000000000402E19 Unknown
> Unknown Unknown
> 0.015u 0.001s 0:00.01 100.0%0+0k 0+32io 0pf+0w
>
> error: command /usr/local/WIEN2k/orb uporb.def failed
>
> What could be the problem?...looking forward to your suggestions
> & guidelines.
>
> with regards,
>
>
> On Thu, Apr 10, 2014 at 1:35 PM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at
> <mailto:pblaha at theochem.tuwien.ac.at>
> <mailto:pblaha at theochem.__tuwien.ac.at
> <mailto:pblaha at theochem.tuwien.ac.at>>> wrote:
>
> I don't think that non-collinear magnetism is very
> important for your structure optimization.
>
> Most likely there is either a problem with your computer
> (NFS,...) or the calculation has diverged (happens very rarely
> with the new mixer.
>
> You need to check yourself for more hints of the problem. Just:
>
> > error in vorb....uporb.def failed
>
> is not informative and nobody can really help.
>
> any non-empty error files ?
>
> any message in the scfX or outputX file, where X is the
> program name where the failure occures (scforbup)
>
> repeat at the command line the step which failed.
>
> Probably: x orb -up
>
> What is the message ?
>
>
> On 04/10/2014 06:43 AM, shamik chakrabarti wrote:
>
> Dear wien2k users,
>
> We are doing a simulation study of a spinel
> ferrite having 56
> atoms/cell. This ferrite exhibit non-colinear
> magnetism. However, as a
> first approximation we have simulated it in usual
> version of wien2k with
> colinear magnetism.
>
> Our study showed, that even without structural
> optimization calculated
> Li extraction voltage (obtained from change in total
> energy due to Li
> extraction) matches very well with experimental value.
>
> We have done the above calculation with GGA+U approach
> and it has run
> without any trouble.
>
> However, for further accuracy we have first optimize
> its lattice
> parameters and then atomic coordinates. Optimization of
> atomic
> coordinates showed significant changes in the
> structure. That optimized
> structure was further used for voltage and DOS
> calculation with same
> GGA+U approach.
>
> This time, after few iterations it showed,
>
> error in vorb....uporb.def failed (we are using same U
> value here also
> as was done earlier)
>
> Do you think that this error might be correlleted with
> wrong structural
> model or is associated with some other technical problem?
>
> Of course we are simulating a non collinear magnetic
> syetem in a
> collinear code, but it has run smoothly before
> structural optimization
> and has given very accurate Li extraction voltage.
>
> So, it may happen that structural optimization without
> considering
> non-colinear magnetism may have eventually has led to a
> "very wrong"
> structure...which is even further away than the actual
> one. Is it?
>
> Looking forward to your valuable suggestions.
>
> with regards,
> --
> Shamik Chakrabarti
> Senior Research Fellow
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
>
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> --
>
> P.Blaha
>
> ------------------------------____----------------------------__--__--------------
>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
> Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at
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>
>
> --
> Shamik Chakrabarti
> Senior Research Fellow
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
>
> _________________________________________________
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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
> <mailto:pblaha at theochem.tuwien.ac.at>
> ------------------------------__-----------
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>
>
>
>
> --
> Shamik Chakrabarti
> Senior Research Fellow
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
>
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> Wien mailing list
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--
P.Blaha
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