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

[shamik chakrabarti]

Dear wien2k users,

     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"

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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