ypp -q problem

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ypp -q problem

Postby atowfiq » Wed Oct 22, 2014 9:57 pm

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
Towfiq Ahmed
Postdoctoral Fellow
Los Alamos National Laboratory
atowfiq
 
Posts: 13
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Location: Los Alamos National Laboratory

Re: ypp -q problem

Postby Daniele Varsano » Wed Oct 22, 2014 10:07 pm

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

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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Re: ypp -q problem

Postby atowfiq » Thu Oct 23, 2014 6:47 pm

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
Towfiq Ahmed
Postdoctoral Fellow
Los Alamos National Laboratory
atowfiq
 
Posts: 13
Joined: Tue Jun 03, 2014 12:15 am
Location: Los Alamos National Laboratory

Re: ypp -q problem

Postby Daniele Varsano » Thu Oct 23, 2014 8:51 pm

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
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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Daniele Varsano
 
Posts: 1975
Joined: Tue Mar 17, 2009 2:23 pm


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