[Wien] Precise positions overwritten

Laurence Marks laurence.marks at gmail.com
Sun Jul 18 02:34:16 CEST 2021


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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