Dear Zaabar,
It is possible your job died for memory reason:
Please note that actually, you run is using more than 5Gb and the code seems to have died after 18 seconds.
You can check the memory allocated in the log file:
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<18s> P0008: [M 5.096 Gb] Alloc wf_disk ( 0.025)
Possible strategies to solve the issue are:
1) #SBATCH --mem=30000
is this the max mem available for the node? Be sure of that and set to the maximum.
2) Reduce your FFTGvec in the calculation, you can always do that but not that much:
Add in your input the variable e.g.:
probably you can reduce it even further but remember to check the accuracy of the final results with respect the value you put there.
3) If this still does not solve the problem you can think about splitting your calculation in multiple lighter runs:
e.g.
Run1:
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%QPkrange # [GW] QP generalized Kpoint/Band indices
1|127 | 43|46|
%
Run2:
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%QPkrange # [GW] QP generalized Kpoint/Band indices
1|127 | 47|50|
%
These will generate two QP databases that can be merged with the ypp utility.
If you need to do so pay attention to not overwrite these databases e.g. you can add the following line at the end of your slurm script.
mv ./SAVE/ndb.QP ./SAVE/ndb.QP_1 for the first
mv ./SAVE/ndb.QP ./SAVE/ndb.QP_2 for the second
Here other suggestion not related to the memory issue:
1)
CUTGeo= "Z" this is not a valid keyword replace with
in your calculation actually, the coulomb cutoff technique is not used.
2)
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% BndsRnXp
1 | 130 | # [Xp] Polarization function bands
%
% GbndRnge
1 | 130 | # [GW] G[W] bands range
%
you cannot use more than 100 bands as they are the maximum value in your database (nscf calculation). If you need more bands you need to calculate them with QE (nscf).
3) you can also consider to use terminators to accelerate bands convergence by adding this two lines in input:
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GTermKind= "BG" # [GW] GW terminator ("none","BG" Bruneval-Gonze)
GTermEn= 40.81708 eV # [GW] GW terminator energy (only for kind="BG")
Best,
Daniele