Error while performing a real time calculation for hBN

Questions and doubts about features of non linear optic in Yambo (yamb_nl)

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Bramhachari Khamari
Posts: 11
Joined: Wed Oct 23, 2019 5:52 am

Error while performing a real time calculation for hBN

Post by Bramhachari Khamari » Mon Dec 02, 2019 2:17 pm

Dear developer,
I would like to reproduce the result of Linear response in real time for hBN. I followed the following step (as given in Lumen tutorials) to get the result,

step1: pw.x
step2: p2y
step3: yambo_rt (set up run for real time)
step4: ypp_rt -y (To reduce the symmetry), then I run ypp_rt, thereby the folder Fixsymm is created
step5: yambo_rt is executed inside the Fixsymm.
step6: yambo_nl -u to calculate linear response in real time. this run produces a input file as follows,

nloptics # [R NL] Non-linear optics
% NLBands
3 | 6 | # [NL] Bands
%
NLverbosity= "low" # [NL] Verbosity level (low | high)
NLtime=-1.000000 fs # [NL] Simulation Time
NLCorrelation= "IPA" # [NL] Correlation ("IPA/HARTREE/TDDFT/LRC/LRW/JGM/SEX")
NLLrcAlpha= 0.000000 # [NL] Long Range Correction
% NLEnRange
0.200000 | 8.000000 | eV # [NL] Energy range
%
NLEnSteps= 80 # [NL] Energy steps
NLDamping= 0.200000 eV # [NL] Damping
NLGvecs= 6021 RL # [NL] Number of G vectors in NL dynamics for Hartree/TDDFT
% ExtF_Dir
1.000000 | 0.000000 | 0.000000 | # [NL ExtF] Versor
%

When I run the calculation with the command yambo_nl,
I got the error message,

ERROR] STOP signal received while in :[03.01] Initialization
[ERROR] Non-linear optics works only in double precision, configure with --enable-dp flag
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0.

I have installed yambo 4.4.0. Could you tell me the steps to be followed for rela time calculation.
Bramhachari Khamari
Post Doctoral Fellow
Department of Physics
IIT Kanpur, India.

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claudio
Posts: 228
Joined: Tue Mar 31, 2009 11:33 pm
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Re: Error while performing a real time calculation for hBN

Post by claudio » Wed Dec 04, 2019 8:13 pm

Dear Bramhachari Khamari

this problem is easy to solve.
Normally Yambo is compiled in single precision, but non-linear response requires double precision to work.
In order to compile yambo in double precision
go in the yambo folder, do

make distclean

reconfigure yambo and add the flag --enable-dp to the configure

./configure --enable-dp

recompile all executables.
And now you can run the non-linear optics simulations

best
Claudio
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
Freely download scientific books from: http://www.freescience.info

Bramhachari Khamari
Posts: 11
Joined: Wed Oct 23, 2019 5:52 am

Re: Error while performing a real time calculation for hBN

Post by Bramhachari Khamari » Thu Dec 05, 2019 5:41 am

Dear Sir,
Thank you for the reply.

Regards,
Bramha
Bramhachari Khamari
Post Doctoral Fellow
Department of Physics
IIT Kanpur, India.

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