Yambo Community Forum

Dear developers:

I am following the bulk hBN tutorial and I want to complete the convergence test for different k-samplings (GW runlevel).
The SAVE folder has been created correctly and can be accessed with the following command.
[xianglj@head kpt14144]$ yambo -D

[RD./SAVE//ns.db1]------------------------------------------
Bands : 100
K-points : 72
G-vectors [RL space]: 27127
Components [wavefunctions]: 3407
Symmetries [spatial+T-rev]: 24
Spinor components : 1
Spin polarizations : 1
Temperature [ev]: 0.000000
Electrons : 16.00000
WF G-vectors : 27127
Max atoms/species : 2
No. of atom species : 2
Exact exchange fraction in XC : 0.000000
Exact exchange screening in XC : 0.000000
Magnetic symmetries : no
- S/N 001255 -------------------------- v.04.02.03 r.00127 -
[RD./SAVE//ns.wf]-------------------------------------------
Fragmentation :yes
Bands in each block : 100
Blocks : 1
- S/N 001255 -------------------------- v.04.02.03 r.00000 -
[RD./SAVE//ndb.kindx]---------------------------------------
Fragmentation :no
Polarization last K : 72
QP states : 1 72
X grid is uniform :no
BS scattering :no
COLL scattering :no
- S/N 001255 -------------------------- v.04.02.03 r.00000 -
[RD./SAVE//ns.kb_pp_pwscf]----------------------------------
Fragmentation :yes
- S/N 001255 -------------------------- v.04.02.03 r.00000 -

After the initialization with [yambo -i], I want to investigate the convergence test for exchange self-energy [EXXRLvcs] with [yambo -F hf.in -x].
At this stage I cannot obtain the correct input file:
#
# ::: ::: ::: :::: :::: ::::::::: ::::::::
# :+: :+: :+: :+: +:+:+: :+:+:+ :+: :+: :+: :+:
# +:+ +:+ +:+ +:+ +:+ +:+:+ +:+ +:+ +:+ +:+ +:+
# +#++: +#++:++#++: +#+ +:+ +#+ +#++:++#+ +#+ +:+
# +#+ +#+ +#+ +#+ +#+ +#+ +#+ +#+ +#+
# #+# #+# #+# #+# #+# #+# #+# #+# #+#
# ### ### ### ### ### ######### ########
#
#
# GPL Version 4.2.3 Revision 127. (Based on r.14793 h.bfefd4
# MPI+SLK Build
# http://www.yambo-code.org
#

How can I fix this problem?

The report file for initialization has been attached.

The problem is solved. The mistake is due to the mismatching kinetic energy cutoff in scf and nscf calculation with PWSCF.

Dear Longjun Xiang,
great to know the problem is solved, even if it is not clear to me what happened.
If there is a mismatch between scf and nscf run, QE should complain. Once the nscf run is done and p2y produced a correct SAVE directory, Yambo it is not aware anymore on what happened from the QE side.

Best,
Daniele