fort.0 from yambo initialization with constrained magnetization

[malwi]

Dear Yambo Team,
I got empty fort.0 and no output file (nor ndb.gopts and ndb.kindx) from initialization of yambo (using yambo.in with 4000 RL) after successful p2y.
The case is Eu doped ZrO2 surface + 1 oxygen vacans + 1 molecule O2 on top of it.
The inputs for scf and nscf contain SOC with the constrained magnetization, as below.
The case without oxygen molecule above this surface, with similar setup, went well through the BSE.
What could be the problem?
With best regards,
Gosia
=============== part of scf input ================
ibrav=6, a=7.4828, c=60.0, nat=73, ntyp= 4,
ecutwfc = 80, nbnd=1000,
tot_charge=1.0, starting_charge(1)=3.0,
force_symmorphic =.true.
noncolin=.true., lspinorb=.true.,
constrained_magnetization = 'total',
fixed_magnetization(1) = 0.0
fixed_magnetization(2) = 0.0
fixed_magnetization(3) = 4.0
======================

[Daniele Varsano]

Dear Gosia,
I do not think that the issue is related with your system.
This seems more a permission issue related to the filesystem or I/O problem related with compilation.
Is it possible that you end-up with a problematic node?
Can you try to run the code interactively and see if the error is reproduced?

Best,
Daniele

[Nicola Spallanzani]

Dear Gosia,
could you send me the exact sequence of commands that you are running.
And also a list of file present in your directory.

Best,
Nicola

[malwi]

Dear Daniele and Nicola,
we tried various combinations and the error is reproducible.
I use QE and Yambo with Hubbard U.
I did p2y and got SAVE using yambo with Hubbard correction (that works for other cases).
Then I do:

module --force unload LUMI
export EBU_USER_PREFIX=/project/project_465001703/EasyBuild
module load LUMI/24.03 partition/C
module load Yambo/5.2.3-cpeGNU-24.03

JID=${SLURM_JOB_NAME#*_}-${SLURM_JOB_ID}
echo "JOB: $JID"

srun strace yambo -F yambo.in -C log-${JID}/

During reading from SAVE/ns.db1 I get some error.
File fort.0 is empty and contains only sign of new line "\n".
While slurm-R3socO1-s4-13611632.out is attached.

Thank you so much! This is really a strange error!

Best regards,
Gosia

[Nicola Spallanzani]

Dear Gosia,
after the launch of p2y, have you launched also yambo without any argument? This is the initialization phase necessary before every run.
See this tutorial: https://wiki.yambo-code.eu/wiki/index.p ... properties

Could you send me the file yambo.in?

Best,
Nicola

[malwi]

Dear Nicola,
yes, I always run yambo with yambo.in in the same form, that is very short, as below.
I only change the number of RL for different cases.
This is the step which failed after p2y.

Thank you very much.
Gosia
============== yambo.in (2 lines after ### )=========
setup # [R INI] Initialization
MaxGvecs= 4000 RL # [INI] Max number of G-vectors planned to use
============================ end =================