calculation stopped with yambo4.4

Deals with issues related to computation of optical spectra, in RPA (-o c) or by solving the Bethe-Salpeter equation (-o b). Includes local field effects, excitons, etc.

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calculation stopped with yambo4.4

Post by EasonYao » Tue Nov 05, 2019 12:52 pm

Dear Dr.
I am calculating a structure's optic characters. I have ran the example successfully(LiF).But when I started to deal with my own structure, the calculation stoped at "<32m-50s> P0001: [X-CG] R(p) Tot o/o(of R) : 13916 136620 100" and no more information. there are no information about the absorption (o*) I have tried the RPA and BSE calculation and they all stopped at the step(the same error). I and my supervisor have tried many days, and we still stucked in this structure. Please help.
best regards
UESTC.Chengdu .China
ps.the tail of the cpu run data(the rest are in the attachment)

<32m-50s> P0001: Writing dip_iR_and_P_fragment_122
<32m-50s> P0001: Writing dip_iR_and_P_fragment_123
<32m-50s> P0001: Writing dip_iR_and_P_fragment_124
<32m-50s> P0001: Writing dip_iR_and_P_fragment_125
<32m-50s> P0001: Writing dip_iR_and_P_fragment_126
<32m-50s> P0001: Writing dip_iR_and_P_fragment_127
<32m-50s> P0001: [X-CG] R(p) Tot o/o(of R) : 13916 136620 100
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Daniele Varsano
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Joined: Tue Mar 17, 2009 2:23 pm

Re: calculation stopped with yambo4.4

Post by Daniele Varsano » Tue Nov 05, 2019 3:44 pm

Dear Eason,
it is not clear what kind of calculation you are trying to run.
The error seems to appear in the independent calculation 02_RPA_no_LF, but there is not enough information to spot the problem.
A possibility is a memory issue, can you try to run by assigning a parallel strategy (which is missing) distributing CPU on the valence and conduction band in order
to reduce the memory per core?
X_all_q_CPU= "1 1 Nc Nv" # [PARALLEL] CPUs for each role
X_all_q_ROLEs= "q k c v" # [PARALLEL] CPUs roles (q,k,c,v)
Nc x Nv=total number of cpus.

If the problem persists:
1) Please post also the report file
2)Try to see at the end of all the l.* file is some error message is issued
3) In the IP calculation try to reduce to number of frequencies: note that for this kind of calculation it is more performant to calculate it in transition space more than in G space. (as in the BSE input file but using BSKmod= "IP")
4) You can recompile the code by adding the option --enable-memory-profile in the configure, in this ways the memory consumption is printed in the log file.


PS: you can fill your signature in your user profile once for all, so no need to repeat it in each post.
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale

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Re: calculation stopped with yambo4.4

Post by claudio » Thu Nov 07, 2019 9:37 am

Dear Eason

make a small test, try to reduce the number of plane waves,
just add the flag

FFTGvecs = 1000 RL

in your input and see if it works

Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site:
Freely download scientific books from:

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