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

[foudil zaabar]

dear Manu

thanks for your help

i used W_collect =true for scf and nscf calculation, as you told me , in the" outdir  = './test',  " , i only 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

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