[Wien] Mixer error: NEC01 charge leakage too large

[Laurence Marks]

You probably need to send your case.struct & case.in1. Please look at the
instructions for what is needed.

Also, what version?

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Tue, Nov 2, 2021, 6:43 PM ChenJie <chenjie at ttrssh.com.cn> wrote:

> Hi,
>
>
>
> I am new to Wien2k. I am trying to run the TiC example and MoS2 example
> from the user guide using Wien2k_21.1, and I was able to go through all the
> steps in init_lapw without any issue, but when I tried to run the scf (via
> run_lapw –p –ec 0.0001), I encountered the issue at the mixer step (after
> lcore), and I have copy-pasted the STDOUT error message below (for mos2):
>
>
>
>
>
> *kpoint*
>
> *mos2.broyd* files present ! You did not save_lapw a previous clculation.*
>
> *You have 60 seconds to kill this job ( ^C   or   kill 56323 )*
>
> *or the script will rm *.broyd* and continue (use -NI to avoid automatic
> rm)*
>
> * LAPW0 END*
>
> *[1]    Done                          srun -N1 -n4
> /public1/home/sca2456/soft/lapw0_mpi lapw0.def >> .time00*
>
> * LAPW1 END*
>
> *[1]  + Done                          ( ( $remote $machine[$p] "cd
> $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw
> ${def}_$loop"; rm -f .lock_$lockfile[$p] ) >& .*
>
> *stdout1_$loop; if ( -f .stdout1_$loop ) bashtime2csh.pl_lapw
> .stdout1_$loop > .temp1_$loop; grep \% .temp1_$loop >> .time1_$loop; grep
> -v \% .temp1_$loop | perl -e "print stderr <STDIN>" )*
>
> *LAPW2 - FERMI; weights written*
>
> * LAPW2 END*
>
> *[1]    Done                          ( ( $remote $machine[$p] "cd
> $PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_${loop}.def
> $loop;fixerror_lapw ${def}_$loop"; rm -f .lock_$lockfile[$p]*
>
> * ) >& .stdout2_$loop; if ( -f .stdout2_$loop ) bashtime2csh.pl_lapw
> .stdout2_$loop > .temp2_$loop; grep \% .temp2_$loop >> .time2_$loop; grep
> -v \% .temp2_$loop | perl -e "print stderr <STD*
>
> *IN>" )*
>
> * SUMPARA END*
>
> * CORE  END*
>
> *ERROR: NEC01 charge leakage too large*
>
>
>
> *>   stop error*
>
>
>
>
>
> I read from the manual that this issue could be caused by improper setting
> of RMT, or the energy to separate core from valence states (which defaults
> to -6 Ry), so I played with these two values as well the kpoint mesh size
> during the init_lapw step, but I kept on getting the above error message,
> for both TiC and mos2 system.
>
>
>
> I am wondering what could be causing this error, for example, could it be
> due to some other settings?
>
>
>
> Thank you very much, and please let me know if any more information is
> needed.
>
>
>
> Regards,
>
> Jie
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