Re: [QE-users] how to get data.save for yambo code using qe-6.3
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 on behalf of Manu Hegde *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 <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 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@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] how to get data.save for yambo code using qe-6.3
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.datwfc10.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 on behalf of Manu Hegde 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 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 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@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
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 HTH, Manu On Sat, Nov 17, 2018 at 5:48 AM foudil zaabar 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 > > 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@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] how to get data.save for yambo code using qe-6.3
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 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@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
