[Wien] lapw2 aborted during SCF using 3rd structure in force minimization

[shamik chakrabarti]

Dear Prof. Peter Blaha,

        Thank you very much for your reply and clarification. I will rerun
the calculation again without using any constraints. Thanks once again.

with best regards,

On Fri, Aug 24, 2012 at 12:59 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

>
>        I was running force minimization of a 56 atomic cell ( an oxide
>> material) by constraining the coordinates of elements other than oxygen as
>> that is the only variable
>> parameter (other coordinates are fixed obeying space group symmetry) in
>> wien2k 11.1
>>
>> I was using NEW1 minimization method following user guide -- "In case of
>> constraint calculations one should use NEW1"
>>
>
> You did not read the UG correctly:
> a) When positions are fixed by symmetry, this is NOT a constrain at all
> for the minimizers.
> b) The UG says: when using "linear constrains", use NEW1. "Linear
> constrains are specified in case.constrain
>    and restrict something like x+y=0.5   or similar.
>
> About your error: you have not found anything, so how should we find
> anything ?
>
>
>> Two structure files having different atomic coordinates were already
>> created.
>>
>> while when running SCF calculation using the 3rd struct file, SCF was
>> aborted by mentioning the line at the 4th iteration:
>>
>>   >   lapw2 -c -up (15:01:51) Abort
>> 3.348u 0.320s 0:01.61 227.3%0+0k 0+20376io 0pf+0w
>>
>> error: command   /home/shamik81/WIEN2k/lapw2c uplapw2.def   failed
>>
>>  >   stop error
>>
>> Another unusual thing is that the energy and charge convergence in
>> different iterations of this SCF cycle went on as below:
>>
>> EC: .000041       CC:  .0007728
>> EC:  .00600493   CC. .0028021
>> EC:  .002993535 CC. .0028017
>>
>> There was no error file created and I haven't found any error indicated
>> in case.output2 (up/dn) file and case.scf2up file was empty as lapw2 got
>> aborted when it was just started.
>>
>> Charge distance in the above SCF cycle went on as following:
>>
>> :DIS  :  CHARGE DISTANCE       ( 0.0007728 for atom   48 spin 2)
>>  0.0002381
>> :DIS  :  CHARGE DISTANCE       ( 0.0028021 for atom   29 spin 2)
>>  0.0019903
>> :DIS  :  CHARGE DISTANCE       ( 0.0028017 for atom   29 spin 2)
>>  0.0019911
>>
>> We are not able to figure out what the problem is. Any response in this
>> regard will be very helpful for us.
>>
>> 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    WWW: http://info.tuwien.ac.at/**
> theochem/ <http://info.tuwien.ac.at/theochem/>
> ------------------------------**------------------------------**
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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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