Yambo Community Forum

Dear Yambo Developers,

I want to perform a user defined QP correction using "ypp -q" but failed to do so. I am using Yambo version 3.4.1 to compile "ypp". From another discussion in this Forum and the ypp manual, I initially thought that ypp -q should create the ypp.in file where I can define "q" and "band" resolved QP correction by hand. But whenever I tried ypp -q, it does not create any input file "ypp.in". Am I missing any argument after ypp -q <arg>. If I already create an input file (e.g., ypp -s b) prior to running
ypp -q, then it complains by the following messages:


| | |/ | | | \ / \
| | | o | _ _ | o ) |
| ~ | | \_/ | | O |
|___, | _ | | | O | |
| | | | | | | |
|____/|__|__|___|___|_____|\___/

<---> [01] Y(ambo) P(ost)/(re) P(rocessor)
<---> [02] Core DB
<---> :: Electrons : 50.00000
<---> :: Temperature [ev]: 0.000000
<---> :: Lattice factors [a.u.]: 11.96196 11.96196 11.96196
<---> :: K points : 36
<---> :: Bands : 200
<---> :: Symmetries : 2
<---> :: RL vectors : 231181
<---> [03] K-point grid
<---> :: Q-points (IBZ): 36
<---> :: X K-points (IBZ): 36
<---> [04] CORE Variables Setup
<---> [04.01] Unit cells
<---> [04.02] Symmetries
<---> [04.03] RL shells
<---> [04.04] K-grid lattice
<---> [04.05] Energies [ev] & Occupations

[ERROR] STOP signal received while in :[04.05] Energies [ev] & Occupations
[ERROR]Mem All. failed. Element WF require 0.00000 [Gb]


But If I don't have the existing input file prior to running "ypp -q" then it just goes through the first few lines without showing the error message or creating a new ypp.in file.

I have previously used ypp successfully for creating band structure w/o QP correction using GW genereated ndb.QP . So I am assuming the ypp may have compiled correctly. But for "ypp -q" option, should I use different version of yambo ? Or am I missing something? Your help will be greatly appreciated.

Regards,

Towfiq

Dear Towfik,
thanks for reporting, we will have a look to the problem.

Daniele

Dear Daniele,

Thanks for your quick reply. Actually I found some alternative solution to this problem It seems like if I compile "yambo-3.30-rev36" then the "ypp -q" option does create the ypp.in file with qpdb modificaiton. Then I ran ypp (from 3.4.1) and it seems to update the "ndb.QP" data base with the correction. So it looks like a very minor bug in "yambo-3.4.1" which only fails to create the "ypp.in" file with "ypp -q" option. But once the input file is created (using yambo3.3-rev36), then ypp(yambo3.4.1) does run it properly.

Just wanted to update you about my recent observation.


Regards,

Towfiq Ahmed

Dear Towfiq,
thanks for reporting. I argued that some recent update could have introduced the issue of the failure of creating the input.
We will check and fix it soon anyway.
Best,

Daniele