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

[Peter Blaha]

>       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
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-- 

                                       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/
--------------------------------------------------------------------------