[Wien] Mixer error: NEC01 charge leakage too large

[ChenJie]

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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