[Wien] error in Vorb....uporb.def failed
shamik chakrabarti
shamikphy at gmail.com
Fri Apr 11 09:07:45 CEST 2014
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>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>>
>> 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> WWW: http://info.tuwien.ac.at/__theochem/ <
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>> ------------------------------__----------------------------
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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
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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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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--
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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