[QE-users] how to get data.save for yambo code using qe-6.3

[Pietro Delugas]

dear Zaabar Foudil


the version of Quantum Espresso you are using adopts a new format of for 
the output, the information that you are looking for in non contained in 
data-file-schema.xml.


This  new format is compatible with Yambo but you have to reconmpile p2y 
following these instructions 
<http://www.yambo-code.org/doc/databases/p2y_direct.php> (  
http://www.yambo-code.org/doc/databases/p2y_direct.php )


Alternatively if you are using a 6.3 or an older version  you can  
recompile pw after configuring it to use the old format

You only need to pass the --disable-xml option to the configure script:


              ./configure --disable-xml


I hope this solves your problems.

Kind regards - Pietro


On 19/11/18 12:10, foudil zaabar wrote:
>
> dear Manu
>
> thanks for your help
>
> i used W_collect =true for scf and nscf calculation, as you told me 
> , in the" outdir  = './test',  " , ionly got the file "mose2.xml" and 
> the folder "mose2.save" without g-vectors(k-points),
>
> >~ls /mose2.save
>
> charge-density.dat wfc10.dat  wfc14.dat  wfc18.dat  wfc3.dat  wfc7.dat
>
> data-file-schema.xml  wfc11.dat  wfc15.dat  wfc19.dat wfc4.dat  wfc8.dat
> Mo_dojo_r.upf         wfc12.dat  wfc16.dat  wfc1.dat wfc5.dat  wfc9.dat
> Se_dojo_r.upf         wfc13.dat  wfc17.dat  wfc2.dat wfc6.dat
> NOTE: I used the same input  using espresso-5.4.0, this  gave me the 
> complete data.save (g-vectors, data-file.xml, charge-density.da, 
> gvectors.dat Mo_dojo_r.upf, Se_dojo_r.upf )
>
>
> best regards
>
>
>
>
>
> ------------------------------------------------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of 
> Manu Hegde <mhegde at sfu.ca>
> *Sent:* Saturday, November 17, 2018 6:56 PM
> *To:* Quantum Espresso users Forum
> *Subject:* Re: [QE-users] how to get data.save for yambo code using 
> qe-6.3
> You should use wf_collect= true for scf calculations. make sure you 
> have g-vectors saved in your output. Follow this tutorial,
> http://www.yambo-code.org/wiki/index.php?title=First_steps:_a_walk_through_from_DFT_to_optical_properties 
>
> First steps: a walk through from DFT to optical properties - The Yambo 
> Project - YAMBO code 
> <http://www.yambo-code.org/wiki/index.php?title=First_steps:_a_walk_through_from_DFT_to_optical_properties>
> www.yambo-code.org
> In this tutorial you will learn how to calculate optical spectra using 
> Yambo, starting from a DFT calculation and ending with a look at local 
> field effects in the optical response.
>
>
>
> HTH,
> Manu
>
> On Sat, Nov 17, 2018 at 5:48 AM foudil zaabar <foufou191085 at hotmail.fr 
> <mailto:foufou191085 at hotmail.fr>> wrote:
>
>     dear all
>
>     can any one help me  to know how to get data.save for yambo code 
>     using qe-6.3
>
>     i want to calculat scf and nscf using qe-6.3, to get the data base
>     ""prefix.save ""  for yambo calculation but
>
>     i have got only the wavefunction without the k points (eigenvalues)
>
>     i used the following flags in the control namelist
>
>     for scf
>
>     &CONTROL
>       calculation = 'scf',
>       pseudo_dir  = '/local/funsilab/karim/foud/outil',
>       restart_mode='from_scratch',
>       prefix='mose2',
>       outdir      = './test',
>       etot_conv_thr = 1.0D-6
>       verbosity = 'high' ,
>
>     #### for nscf###""
>     /
>     calculation = 'nscf',
>       pseudo_dir  = "/local/funsilab/karim/foud/outil",
>       restart_mode='from_scratch',
>       prefix='mose2',
>       outdir      = './test',
>       etot_conv_thr = 1.0D-6
>       wf_collect= .true.
>       verbosity = 'high' ,
>     ############
>     knowing, that i have used the same input for  qe-5.4.0 but have
>     gote the point k and the wavefunction
>
>     best regards
>
>     zaabar foudil
>     university of bejaia
>     algeria
>
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181119/062eacc1/attachment.html>