Restarting a Yambo calculation

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Posts: 4
Joined: Tue Apr 03, 2018 4:40 pm

Restarting a Yambo calculation

Post by reilya » Tue Aug 28, 2018 12:49 am

Dear Yambo users,

I had a Yambo calculation that died at the end of the calculation for Xo at different q points. When I restart the calculation, however, it reads correctly the dipoles, but it starts the calculations for X all over again even though the input file is the same

In particular the following line appears in the second run

*ERR* PPA Im energy [ev]: 1.000000

When it attempts to read ndb.pp_fragment_1 and ndb.pp_fragment_2

I was wondering if it is not possible to restart the calculation from this point. I am using Yambo GPL Version 4.2.0 Revision 109.


gw0 # [R GW] GoWo Quasiparticle energy levels
ppa # [R Xp] Plasmon Pole Approximation
rim_cut # [R RIM CUT] Coulomb potential
HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
em1d # [R Xd] Dynamical Inverse Dielectric Matrix
X_Threads=1 # [OPENMP/X] Number of threads for response functions
DIP_Threads=1 # [OPENMP/X] Number of threads for dipoles
SE_Threads=1 # [OPENMP/GW] Number of threads for self-energy
EXXRLvcs= 20 Ry # [XX] Exchange RL components
X_all_q_CPU= "1 1 1 14" # [PARALLEL] CPUs for each role
X_all_q_ROLEs= "q k c v" # [PARALLEL] CPUs roles (q,k,c,v)
X_all_q_nCPU_invert=4 # [PARALLEL] CPUs for matrix inversion
SE_CPU= "1 7 2" # [PARALLEL] CPUs for each role
SE_ROLEs= "q qb b" # [PARALLEL] CPUs roles (q,qp,b)
Chimod= "Hartree" # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
#PAR_def_mode= "memory" # [PARALLEL] Default distribution mode ("balanced"/"memory"/"workload")
RandQpts= 1000000 # [RIM] Number of random q-points in the BZ
RandGvec= 4 Ry # [RIM] Coulomb interaction RS components
CUTGeo= "box z" # [CUT] Coulomb Cutoff geometry: box/cylinder/sphere X/Y/Z/XY..
% CUTBox
0.00000 | 0.00000 | 48.00000 | # [CUT] [au] Box sides
% BndsRnXp
1 | 600 | # [Xp] Polarization function bands
NGsBlkXp= 3500 mHa # [Xp] Response block size
% LongDrXp
1.000000 | 0.000000 | 0.000000 | # [Xp] [cc] Electric Field
PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy
% GbndRnge
1 | 600 | # [GW] G[W] bands range
GDamping= 0.10000 eV # [GW] G[W] damping
dScStep= 0.10000 eV # [GW] Energy step to evaluate Z factors
DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g")
%QPkrange # [GW] QP generalized Kpoint/Band indices
1| 1| 22|27|
GTermEn= 40.81708 eV # [GW] GW terminator energy (only for kind="BG")
Alexandre Reily Rocha
Instituto de Fisica Teorica (IFT-UNESP)
Sao Paulo - Brazil

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Daniele Varsano
Posts: 2368
Joined: Tue Mar 17, 2009 2:23 pm

Re: Restarting a Yambo calculation

Post by Daniele Varsano » Tue Aug 28, 2018 10:19 am

Dear Alexandre,
it should be possible, but it seems there is a bug either in writing or reading the PPA energy in ndb.pp files.
As this is a strong inconsistency Yambo restarts from scratch the calculation of the screening.
Many bugs have been solved since the version you are using,
can you please update to a more recent version (the last) and see if the problem persists?
When using the new version it is possible you would need to delete the ndb.gops file and rerun the setup.

Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale

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