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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