Dear Experts, Greetings!!!
Could someone please help me to cure the issue? Regards Bhamu On Wed, Feb 19, 2020 at 5:45 PM Dr. K. C. Bhamu <kcbham...@gmail.com> wrote: > 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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