[Wien] Mixer error: NEC01 charge leakage too large

[Peter Blaha]

Your post is too large, but I'll answer here:

Your struct and in1 file for TiC is ok.

I'm not quite sure, why you have at the beginning the *broyd* present 
message ?? These files are produced by mixer. Did you run this before, 
with the same error or did it go through ?

You had a save_lapw command, which failed because of an already saved 
calculation.

save_lapw will not overwrite previous "saves", unless you specify -f


Did you run in mpi-parallel mode ? For lapw0_mpi you did, but we don't 
know for

lapw1/2 (What is your .machines file).


It could be that these small examples are too small for mpi mode. Try to 
run them without parallelization or in (moderate) k-parallel mode.

Please read the UG (Parallelization) for more details. Running a small 
case like TiC in highly parallel mode will actually run MUCH SLOWER than 
in sequential mode.


Also: what gives:


grep :NEC01 *scf *.scfm

grep ':CHA ' *scf


Regards

Am 03.11.2021 um 00:43 schrieb 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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-- 
-----------------------------------------------------------------------
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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