dynamical electric matrix: [ERROR] n_t_CPU > n_blocks=M*(N+1

Concerns issues with computing quasiparticle corrections to the DFT eigenvalues - i.e., the self-energy within the GW approximation (-g n), or considering the Hartree-Fock exchange only (-x)

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano

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davide.tiana
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Joined: Wed Nov 11, 2015 11:54 am

dynamical electric matrix: [ERROR] n_t_CPU > n_blocks=M*(N+1

Post by davide.tiana » Mon Dec 07, 2015 11:47 am

Dear yamboers
I am trying to calculate the band gap using cohsex.
When I try to run yambo I obtain this the subject error

[ERROR] STOP signal received while in :[05] Dynamical Dielectric Matrix

[ERROR] n_t_CPU > n_blocks=M*(N+1)/2=0 with N=nkibz*n_eh_CPU and M=nkibz/n_k_CPU

I kind of understand/guess it is related to number of CPU.
Hence I a serial run goes through that step
[05] Dynamical Dielectric Matrix
================================

[RD./SAVE//ns.kb_pp_pwscf]----------------------------------
Fragmentation :yes
- S/N 001039 --------------------------- v.04.00.02 r.0090 -

[WARNING] [x,Vnl] slows the Dipoles computation. To neglect it rename the ns.kb_pp file
[WF] Performing Wave-Functions I/O from ./SAVE

How can I set a parallel calculation?

Cheers
Davide
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Laboratory of molecular simulation
EPFL, Switzerland

davide.tiana
Posts: 9
Joined: Wed Nov 11, 2015 11:54 am

Re: dynamical electric matrix: [ERROR] n_t_CPU > n_blocks=M*

Post by davide.tiana » Mon Dec 07, 2015 12:21 pm

the error was on the parallelisation since I only have 1 q point
using parallelisation only on bands yambo works properly

Sorry about writing a silly post (I couldn't find a way to remove it from the forum)
Laboratory of molecular simulation
EPFL, Switzerland

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Daniele Varsano
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Re: dynamical electric matrix: [ERROR] n_t_CPU > n_blocks=M*

Post by Daniele Varsano » Tue Dec 08, 2015 8:58 pm

Dear Davide,
no need to remove it. I would leave it as it can be anyway useful for other users.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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