[Wien] Elastic_1.0 issue in a particular distorted structure

Dr. K. C. Bhamu kcbhamu85 at gmail.com
Wed Feb 19 13:15:25 CET 2020


Dear Experts,
Greetings!!!

[Wien2k_19.1 with intel 2015 parallel version]
[I will share original structure file/directory on your personal email].

Before writing here I have asked developer of the code and remained
unanswered.
#
I have tried Elastic_1.0 from" from Unsupported software goodies for few
compounds and worked fine. But for a particular distorted case (in ABX4
type structure)

P                            4 10 P2/m
             RELA
 13.076905 12.925727  7.294343 90.000000 90.000000 90.369523

  I am not able to fix the error.

During initialisation the system information disappears and I get below
corrupted structure file:
Dst11_04
P   LATTICE,NONEQUIV.ATOMS:  4
MODE OF CALC=RELA unit=
 13.076905 12.925727  7.294343 89.988541 90.000074 90.369523
   4      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       1
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
       2
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
       3
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       4

I will supply full directory/details to  only those who want to help me out.

Regards
Bhamu
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