Dear Marina,
I can see the mirror of the input file from the report,
can you please also post the input files you used for the setup and the GW calculation?
Did you use the MaxGves variable in any of your input files?
Best,
Daniele
About Gvectors
Moderators: Davide Sangalli, Daniele Varsano, andrea.ferretti
 Daniele Varsano
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 Joined: Tue Mar 17, 2009 2:23 pm
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Re: About Gvectors
Dr. Daniele Varsano
S3CNR Institute of Nanoscience and MaX Center, Italy
MaX  Materials design at the Exascale
http://www.nano.cnr.it
http://www.maxcentre.eu/
S3CNR Institute of Nanoscience and MaX Center, Italy
MaX  Materials design at the Exascale
http://www.nano.cnr.it
http://www.maxcentre.eu/

 Posts: 4
 Joined: Thu May 22, 2014 6:57 pm
Re: About Gvectors
Dear Daniele,
Many thanks for your quick reply. I did not use the MaxGvecs variable for these calculations, I was actually trying to test what the effect of lowering this variable, so for my first calculation I wanted to use all of them.
For the setup I simply used the default input from yambo i.
Please see below the input file I have been playing with for the GW calculation, but where I really got stuck at is the initialization point where the assigned Gvectors were too few.
Many thanks for your help,
Marina
Marina Filip
Postdoctoral Research Assistant
University of Oxford,
Department of Materials
gw0 # [R GW] GoWo Quasiparticle energy levels
ppa # [R Xp] Plasmon Pole Approximation
HF_and_locXC # [R XX] HartreeFock Selfenergy and Vxc
em1d # [R Xd] Dynamical Inverse Dielectric Matrix
EXXRLvcs= 30 Ry # [XX] Exchange RL components
Chimod= "Hartree" # [X] IP/Hartree/ALDA/LRC/BSfxc
% BndsRnXp
1  200  # [Xp] Polarization function bands
%
NGsBlkXp= 6.0 Ry # [Xp] Response block size
% LongDrXp
1.000000  0.000000  0.000000  # [Xp] [cc] Electric Field
%
PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy
% GbndRnge
1  200  # [GW] G[W] bands range
%
GDamping= 0.10000 eV # [GW] G[W] damping
dScStep= 0.10000 eV # [GW] Energy step to evaluate Z factors
DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g")
%QPkrange # [GW] QP generalized Kpoint/Band indices
1 6 44 45
%
Many thanks for your quick reply. I did not use the MaxGvecs variable for these calculations, I was actually trying to test what the effect of lowering this variable, so for my first calculation I wanted to use all of them.
For the setup I simply used the default input from yambo i.
Please see below the input file I have been playing with for the GW calculation, but where I really got stuck at is the initialization point where the assigned Gvectors were too few.
Many thanks for your help,
Marina
Marina Filip
Postdoctoral Research Assistant
University of Oxford,
Department of Materials
gw0 # [R GW] GoWo Quasiparticle energy levels
ppa # [R Xp] Plasmon Pole Approximation
HF_and_locXC # [R XX] HartreeFock Selfenergy and Vxc
em1d # [R Xd] Dynamical Inverse Dielectric Matrix
EXXRLvcs= 30 Ry # [XX] Exchange RL components
Chimod= "Hartree" # [X] IP/Hartree/ALDA/LRC/BSfxc
% BndsRnXp
1  200  # [Xp] Polarization function bands
%
NGsBlkXp= 6.0 Ry # [Xp] Response block size
% LongDrXp
1.000000  0.000000  0.000000  # [Xp] [cc] Electric Field
%
PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy
% GbndRnge
1  200  # [GW] G[W] bands range
%
GDamping= 0.10000 eV # [GW] G[W] damping
dScStep= 0.10000 eV # [GW] Energy step to evaluate Z factors
DysSolver= "n" # [GW] Dyson Equation solver ("n","s","g")
%QPkrange # [GW] QP generalized Kpoint/Band indices
1 6 44 45
%
 Davide Sangalli
 Posts: 343
 Joined: Tue May 29, 2012 4:49 pm
 Location: Via Salaria Km 29.3, CP 10, 00016, Monterotondo Stazione, Italy
 Contact:
Re: About Gvectors
Dear Marina,
can you upload the DFT input file and pseudopotentials ?
We will try to reproduce the problem.
Best,
D.
can you upload the DFT input file and pseudopotentials ?
We will try to reproduce the problem.
Best,
D.
Davide Sangalli, PhD
CNRISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davidesangallicv/
http://www.maxcentre.eu/
CNRISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davidesangallicv/
http://www.maxcentre.eu/

 Posts: 4
 Joined: Thu May 22, 2014 6:57 pm
Re: About Gvectors
Dear Davide,
Once again, many thanks for looking into this  I really appreciate it.
Please find attached the dft input (scf and nscf) and the pseudopotentials (PBE, oncv).
Please let me know if you need any other details.
Kind Regards
Marina
Marina Filip
Postdoctoral Research Assistant
University of Oxford
Department of Materials
Once again, many thanks for looking into this  I really appreciate it.
Please find attached the dft input (scf and nscf) and the pseudopotentials (PBE, oncv).
Please let me know if you need any other details.
Kind Regards
Marina
Marina Filip
Postdoctoral Research Assistant
University of Oxford
Department of Materials
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 Davide Sangalli
 Posts: 343
 Joined: Tue May 29, 2012 4:49 pm
 Location: Via Salaria Km 29.3, CP 10, 00016, Monterotondo Stazione, Italy
 Contact:
Re: About Gvectors
Dear Marina,
just a couple of observation before I try to reproduce the behaviour, related to the inpus you just uploaded
1  in the nscf calculation the cutoff on the WFs is different from the scf calculation.
This is not possible, since the density needs to be on the same grid in Gspace
2  Moreover the restart_mode should be "restart", not from scratch.
This is why you did not notice the problem with the cutoff.
Do you still get the same behaviour once changing these to parameters in the nscf calculation ?
D.
just a couple of observation before I try to reproduce the behaviour, related to the inpus you just uploaded
1  in the nscf calculation the cutoff on the WFs is different from the scf calculation.
This is not possible, since the density needs to be on the same grid in Gspace
2  Moreover the restart_mode should be "restart", not from scratch.
This is why you did not notice the problem with the cutoff.
Do you still get the same behaviour once changing these to parameters in the nscf calculation ?
D.
Davide Sangalli, PhD
CNRISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davidesangallicv/
http://www.maxcentre.eu/
CNRISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davidesangallicv/
http://www.maxcentre.eu/

 Posts: 4
 Joined: Thu May 22, 2014 6:57 pm
Re: About Gvectors
Dear Davide,
My apologies, I accidentally copied another version of the nscf input file. Just to be clear, the cutoff I used for both scf and nscf is of 100 Ry.
For the restart option, the output renders identical eigenvalues either way. However, I just checked if the number of Gvectors changes if I use 'restart' instead of 'from scratch' and I get the same number in the initialization, 749 RL.
Thanks again,
Marina
Marina Filip
Postdoctoral Research Assistant
University of Oxford,
Department of Materials
My apologies, I accidentally copied another version of the nscf input file. Just to be clear, the cutoff I used for both scf and nscf is of 100 Ry.
For the restart option, the output renders identical eigenvalues either way. However, I just checked if the number of Gvectors changes if I use 'restart' instead of 'from scratch' and I get the same number in the initialization, 749 RL.
Thanks again,
Marina
Marina Filip
Postdoctoral Research Assistant
University of Oxford,
Department of Materials
 Davide Sangalli
 Posts: 343
 Joined: Tue May 29, 2012 4:49 pm
 Location: Via Salaria Km 29.3, CP 10, 00016, Monterotondo Stazione, Italy
 Contact:
Re: About Gvectors
Ok.
I tried and this is what I get
I reproduce the problem if I compile yambo in single precision.
You can just recompile everything in double precision (enabledp at configure time), and then regenerate the SAVE.
This should solve the issue.
D.
I tried and this is what I get
Code: Select all
[RD./SAVE//ns.db1]
Bands : 50
Kpoints : 24
Gvectors [RL space]: 54601
Components [wavefunctions]: 6855
Symmetries [spatial+Trev]: 4
Spinor components : 2
Spin polarizations : 1
Temperature [ev]: 0.000000
Electrons : 44.00000
WF Gvectors : 8355
Max atoms/species : 1
No. of atom species : 2
Magnetic symmetries : no
 S/N 004506  v.04.03.00 r.15247 
You can just recompile everything in double precision (enabledp at configure time), and then regenerate the SAVE.
This should solve the issue.
D.
Davide Sangalli, PhD
CNRISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davidesangallicv/
http://www.maxcentre.eu/
CNRISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davidesangallicv/
http://www.maxcentre.eu/