[Wien] Precise positions overwritten
Wahid Kamal
kamal.wahhid at gmail.com
Sun Jul 18 16:07:55 CEST 2021
Dear Prof Laurence Marks,
Thank you very much
Le dim. 18 juil. 2021 à 01:34, Laurence Marks <laurence.marks at gmail.com> a
écrit :
> The positions in the main body of case.struct are limited precision, 8
> digits, which is not good enough. At the end are positions to much higher
> accuracy, 16 digits. Sometimes the two sets are inconsistent, in which case
> what you said gets reported
>
> It normally only happens once. You can check with x patchsymm.
>
> ---
> Prof Laurence Marks
> "Research is to see what everyone else has seen, and to think what nobody
> else has thought", Albert Szent-Györgyi
> www.numis.northwestern.edu
>
> On Sat, Jul 17, 2021, 18:50 Wahid Kamal <kamal.wahhid at gmail.com> wrote:
>
>> Dear Wien2k users:
>> what is the meaning of this error message which appears after lapw0
>> lapw1 and lapw2
>>
>> "Precise positions overwritten -3.079555000000000E-009 1.00000000000000"
>>
>> Thank you
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