Yambo Community Forum

Hello everybody,

I trz to calculate absorption in BaFe2As2. The core data I received with pwscf. I used ecut 100, kgrid 18 18 6 in scf and nbnd 200 ecutwfc 100 and kgrid 18 18 7 in nscf.
Now I want to calculate a spectrum:

p2y -N -S
yambo
yambo -o c

since I have a metallic system I introduced the Drude frequency in the yambo.in:

#
# Y88b / e e e 888~~\ ,88~-_
# Y88b / d8b d8b d8b 888 | d888 \
# Y88b/ /Y88b d888bdY88b 888 _/ 88888 |
# Y8Y / Y88b / Y88Y Y888b 888 \ 88888 |
# Y /____Y88b / YY Y888b 888 | Y888 /
# / / Y88b / Y888b 888__/ `88_-~
#
# GPL Version 3.4.1 Revision 3187
# http://www.yambo-code.org
#
optics # [R OPT] Optics
chi # [R CHI] Dyson equation for Chi.
Chimod= "IP" # [X] IP/Hartree/ALDA/LRC/BSfxc
% QpntsRXd
1 | 1 | # [Xd] Transferred momenta
%
% BndsRnXd
1 | 200 | # [Xd] Polarization function bands
%
% EnRngeXd
0.00000 | 10.00000 | eV # [Xd] Energy range
%
% DmRngeXd
0.10000 | 0.10000 | eV # [Xd] Damping range
%
ETStpsXd= 100 # [Xd] Total Energy steps
% LongDrXd
1.000000 | 0.000000 | 0.000000 | # [Xd] [cc] Electric Field
%
DrudeWXd
1.11| 0.01 | eV

First question: is this the correct way to introduce metallic behaviour?

Now I receive a strange error message:

[ERROR] STOP signal received while in :[04] Optics
[ERROR]Mem All. failed. Element WF require -6.61967 [Gb]

I am working on an external disk with a free memorz of 577 GB. So whats wrong?

Thanks and regards

Stephan

Dear Stephan,

First question: is this the correct way to introduce metallic behaviour?

Yes it is.

I am working on an external disk with a free memorz of 577 GB. So whats wrong?

The memory failure is meant for the RAM memory and not HD memory. Probably you cannot use more than 4Gb.
You should either run the code in a parallel machine, or reduce the parameter of you calculations (e.g. k-points sampling, bands etc..), hoping you do not loose accuracy.
Best,
Daniele