Dear Developers,
I did g0w0 calculation without any error but
doing rpa or tddft calculations I get this error:
"[ERROR] STOP signal received while in :[05] Optics
[ERROR][NetCDF] NetCDF: Not a valid ID"
would you please help me
Best regards
yambo-4.0.2 error
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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samaneh
- Posts: 165
- Joined: Tue Jan 21, 2014 9:03 am
yambo-4.0.2 error
S. Ataei, PhD student at University of Tehran, Iran.
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Daniele Varsano
- Posts: 4198
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: yambo-4.0.2 error
Dear Samaneh,
It is impossibile to help you if you do not post any details: input/report/logs as usual.
Daniele
It is impossibile to help you if you do not post any details: input/report/logs as usual.
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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samaneh
- Posts: 165
- Joined: Tue Jan 21, 2014 9:03 am
Re: yambo-4.0.2 error
Dear Daniele,
would you please find the attachment
thank you
would you please find the attachment
thank you
You do not have the required permissions to view the files attached to this post.
S. Ataei, PhD student at University of Tehran, Iran.
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Daniele Varsano
- Posts: 4198
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: yambo-4.0.2 error
Dear Sameneh,
I do not know what exactly is the problem, anyway your input looks a bit messy.
I suppose you are running with 60 cpus.
You have in the SAVE directory an old dipole calculation, probably not matching with the current one: FFT, bands etc..
I suggest you to remove it and recalculate.
You are running an optic calculations so X_finite_q_CPU and related variables are not needed.
Please note also that the QP database does not look present in your SAVE directory, may be just because you are using netcdf libraries and all the databases has the "ndb" label and no "db".
I suggest you to restart the calculation by scratch (removing all the old database) and use cleaner inputs.
Best,
Daniele
I do not know what exactly is the problem, anyway your input looks a bit messy.
I suppose you are running with 60 cpus.
You have in the SAVE directory an old dipole calculation, probably not matching with the current one: FFT, bands etc..
I suggest you to remove it and recalculate.
You are running an optic calculations so X_finite_q_CPU and related variables are not needed.
Please note also that the QP database does not look present in your SAVE directory, may be just because you are using netcdf libraries and all the databases has the "ndb" label and no "db".
I suggest you to restart the calculation by scratch (removing all the old database) and use cleaner inputs.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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samaneh
- Posts: 165
- Joined: Tue Jan 21, 2014 9:03 am
Re: yambo-4.0.2 error
Dear Daniele,
Thank you for your reply.
I could do it from scratch but I have to do it (tddft calculation)
using the g0w0 database!
would you please guide me more
about the error I sent you?
Best regards
Thank you for your reply.
I could do it from scratch but I have to do it (tddft calculation)
using the g0w0 database!
would you please guide me more
about the error I sent you?
Best regards
S. Ataei, PhD student at University of Tehran, Iran.
-
samaneh
- Posts: 165
- Joined: Tue Jan 21, 2014 9:03 am
Re: yambo-4.0.2 error
Dear Daniele,
How Can I compile yambo-4-0-2 without using netcdf?!
I used ./configure -h but I could not find any option for it
although I used ./configure --without-netcdf or --with-netcdf='no'
but it did not work!!!
I do not have any installed netcdf so maybe my error is because of that.
Best regards
How Can I compile yambo-4-0-2 without using netcdf?!
I used ./configure -h but I could not find any option for it
although I used ./configure --without-netcdf or --with-netcdf='no'
but it did not work!!!
I do not have any installed netcdf so maybe my error is because of that.
Best regards
S. Ataei, PhD student at University of Tehran, Iran.
-
Daniele Varsano
- Posts: 4198
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: yambo-4.0.2 error
Dear Samaneh,
the netcdf library are mandatory for the 4.0.2 version. If you do not have them installed yambo od it for you.
If installed yambo successfully it means that yambo downloaded and compiled the netcdf librery, you can verify it in yambo/lib/netcdf
Of course if you did previous calculation with the 3.4 without netcdf the database are not compatible anymore and you need to recalculate it.
So, if you want to use the 4.0.2 you need to start the calculation form scratch , also the g0w0.
Best,
Daniele
the netcdf library are mandatory for the 4.0.2 version. If you do not have them installed yambo od it for you.
If installed yambo successfully it means that yambo downloaded and compiled the netcdf librery, you can verify it in yambo/lib/netcdf
Of course if you did previous calculation with the 3.4 without netcdf the database are not compatible anymore and you need to recalculate it.
So, if you want to use the 4.0.2 you need to start the calculation form scratch , also the g0w0.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/