problems with p2y

[xixi]

Dear developer,

I am following the example "ectron-Phonon effects in seminconductors: the band-gap and absorption spectrum of Silicon and Diamond"

I am using yambo-3.4.1-rev51.tgz and Quantum Espresso 4.0.5 (with patch for yambo) , when I finished the DFT calculation, I use p2y to import the data base from QE but it cannot work, so which version should I use to generate the database as those in the tutotial? Thanks

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<---> P(W) 2 Y(ambo) Ver. 4.0
<---> DBs path set to .
<---> Index file set to data-file.xml
<---> Header/K-points/Energies...done
<---> Cell data...done
<---> Atomic data...done
<---> Symmetries...[SI no]......[-I no]...[TR yes]
<---> XC functional...Slater exchange(X)+Perdew & Zunger(C)
<---> K-points mesh...done
<---> RL vectors...

[ERROR] STOP signal received while in :
[ERROR]Error in qexml_read_planewaves IOTK error ierr: 1
=================================================

[xixi]

I have fixed this by adding "wf_collect" in the DFT input, another question is how to generate the fragment file as below? Thanks

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ndb.elph_gkkp ndb.elph_gkkp_fragment_2 ndb.elph_gkkp_fragment_4 ndb.elph_gkkp_fragment_6 ndb.elph_gkkp_fragment_8 ns.wf ndb.elph_gkkp_fragment_1 ndb.elph_gkkp_fragment_3 ndb.elph_gkkp_fragment_5 ndb.elph_gkkp_fragment_7 ns.db1
====================================================

[Daniele Varsano]

Dear Xixi,
please fill your signature with your affiliation, this is a rule of the forum.
In order to fragment the databases use the option -S when running the p2y interface.

Best,
Daniele

[xixi]

Dear Daniele

Thanks for the reply, I just find I cannot generate the same file as in the tutorials by p2y -S , like ndb.elph_gkkp ndb.elph_gkkp_fragment_2,

when I finish the DFT caculation in DFT_el-ph folder, and by p2y, I only can get files like ns.kb_pp_pwscf_fragment_1, and the size is much smaller than the one in turotial files.

Thanks

Chia SS
National University of Singapore

[Daniele Varsano]

Dear Chia,
the number of fragments depends on their size. If you cannot reproduce it, please check if the parameter of the calculation are exactly the same.
Kind regards,
Daniele

[xixi]

Dear Daniele;
In the website ,in the end of this tutorial, it says "The procedure to get the el-ph databases ndb.elph_gkkp_fragment will be described in this section shortly", but actually there is not a description....

Thanks

Chia SS
National University of Singapore

[Daniele Varsano]

Dear Chia,
sorry, in the previous post I did not read carefully your post and your problem.
Actually, as you can see browsing the forum there are problems on this part:

viewtopic.php?f=14&t=717&p=3086&hilit=n ... ment#p3086
viewtopic.php?f=7&t=458&p=2683&hilit=nd ... ment#p2683

People is working on that and hopefully it will be released soon a working version.
Sorry for that.
Best,
Daniele

[Daniele Varsano]

Dear Chia,
We have opened a subforum concerning electron-phonon calculation were you can post there problem you are facing and where we will be posting news about the ongoing development of the interfaces with Quantum Espresso as weil as technical and methodological informations about how to use the code.

Best,

Daniele