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-boun...@lists.quantum-espresso.org> on behalf of
Manu Hegde <mhe...@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 <foufou191...@hotmail.fr
<mailto:foufou191...@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
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