[Wien] error in Vorb....uporb.def failed
shamik chakrabarti
shamikphy at gmail.com
Fri Apr 11 11:53:25 CEST 2014
Sir,
I have removed case.dmatup & dn...both the files...but this time it get
stucked at lapw1 with a message ...
lapw1c uplapw1.def failed with error message in error file "error in
lapw1"........
On 11 Apr 2014 12:51, "Peter Blaha" <pblaha at theochem.tuwien.ac.at> wrote:
> 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
>> <mailto: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
>>
>>
>> _______________________________________________
>> Wien mailing list
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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 WWW: http://info.tuwien.ac.at/
> theochem/
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