Hi,
   i want to calculate EFG for a oxalate compound. During structure
relaxation calculation (min_lapw), lapw2 failed after 32 iterations. Error
file is attached with the mail.
Calculation steps:
1. Charge and energy convergence -successfully terminated
2. Force convergence (run_lapw -p -fc 5.0) -successfully terminated
3. min_lapw (PORT, tolf=1.0) , calculation crashed after 32 iterations.
(using WIEN2K 16.1 version)
parameters: ecut -5.5, rkmax: 3.5 (kept 3.5 as calculation was too
computationally expensive at more than 4 rkmax and despite trying very hard
i could not make wien2k run parallel using mpi, only k-point
parallelization is used at single node, 12 cores),  G-max:12, gmin: 6.7,
:klist =100.

Most of the threads on wien2k forum relates similar kind of error to
inaccurate structure information (for which i m not convinced since cif
file from CSSD used). Help me in understanding what went wrong.

thanks,
A. kumar

Attachment: lapw2_1.def
Description: Binary data

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