QP correct to BSE

[zchen]

Hi all:
I am calculating BSE with the QP correction. I inserted QP energy to KfnQPdb="E<./SAVE/db.QP". After running yambo I found no change at all. The results is same as that I did not insert the QP data. I compile yambo without netcdf. So I think without netcdf the QP correction cannot be used in BSE calculation. I saw some user had same problem with ypp. I tried several times to include netcdf (version 4.1.1) but failed with the error message Corrupt or Old Module file netcdf.mod. However, netcdf-4.1.1 is the most recent version.
The yambo package I used is yambo-3.2.3-rev.11. My system is linux_82_64 just bought a few month ago, compiler is gfortran, gcc etc. I want to disable mpi to test sequential version. But I cannot find this option. For ypp problem I saw a patch in a few days ago. I do not know whether there is a patch for yambo. This will temporary solve the problem.


Thanks

Zhifan Chen
Dept of Physics
Clark Atlanta University
USA

[myrta gruning]

I am calculating BSE with the QP correction. I inserted QP energy to KfnQPdb="E<./SAVE/db.QP". After running yambo I found no change at all. The results is same as that I did not insert the QP data. I compile yambo without netcdf. So I think without netcdf the QP correction cannot be used in BSE calculation.

Dear Zhifan Chen,

If you found no changes probably the db has not be read. Inspect your log and report if you cannot find a message that the file has been read, then it means yambo ignored it. I do not think that the problem is netcdf. The sintax for this part of the input is quite strict, I think you simply miss a space.
Try with

Code: Select all

KfnQPdb="E < SAVE/db.QP"

it should work.

I tried several times to include netcdf (version 4.1.1) but failed with the error message Corrupt or Old Module file netcdf.mod. However, netcdf-4.1.1 is the most recent version.

When do you get the error? During configuration or compilation?
Linking netcdf is quite annoying because you should use the same compiler in netcdf as in yambo and be very carefull with the compiler options in netcdf (so usually using a precompiled netcdf is not an option). Also use a clean version of the yambo (make clean_all) to start with.

I want to disable mpi to test sequential version. But I cannot find this option.

Code: Select all

--with-mpi=no

it should work.

Regards,
Myrta

[zchen]

Dr. Myrta Gruning:
You are quite right we do need space to make it work. Thank you for the important information. Unfortrnately for yambo without netcdf it still does not work. When I run yambo I got warning message:
SAVE/db.QP not found. I tried other way to insert such as ./SAVE/db.QP or using absolute path. Results are the same. I checked the SAVE directory and can find the file db.QP.


Zhifan Chen
Dept of Physics
Clark Atlanta University
USA

[weic]

Try

KfnQPdb= "E < ./SAVE/ndb.QP"

[andrea marini]

Dear Zhifan Chen,

so you have the "db.QP" in SAVE. Right ? And what Yambo version are you using ? I remember that at a certain point we fixed a small bug in the non-netcdf assisted I/O of the QP corrections.

Moreover, independently on the fact that you linked yambo with or without NETCDF teh code should be ALWAYS able to read the db.QP while the ndb.QP can be read only if the NETCDF are linked properly.

Let us know.

Andrea