Re: [Wien] Error in optimization

2024-03-04 Thread Peter Blaha
The "NN-error" is pretty clear. You have overlapping spheres, either because you did not reduce the spheres at all, or not enough for the big 10% coa reduction. If you have use some RMT-reduction during setup, you may try to rerun   x optimized (or 2Doptimize ?) and use a smaller change, eg.

Re: [Wien] Error in optimization

2024-03-04 Thread Gavin Abo
It failed during the nn step from the error message.  Although, there is not enough information for specifically determining how to resolve it. You would need to check for example the data in case.outputnn and analyze it for what went wrong. In general, one potential cause of the error could

[Wien] Error in optimization

2024-03-04 Thread Neetu Malik
Dears, During volume optimization getting below error. Please help me to resolve this issue. ERROR status in Sr2CoWO6_coa__-10.00 > stop error grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: