Dear Daniele:
Although I don't know what caused the previous two calculations of E_xc different.
I just calculate the same systerm in the same machine with 4.0 and 5.0.
I found that the two results were almost the same.Therefore, there should be a problem with the installation configuration of 5.0 on the other machine, but I don't know what caused this, because my environment variable configuration and installation process of 5.0 on the two machines are almost the same.It shows that the installation is successful and there are no errors in the calculation process, which surprised me. What do you think caused this problem?
Thanks
Quxiao
BIT
yambo5.0 the SAVE file(dipoles and wf) didn't read in LOG
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Re: yambo5.0 the SAVE file(dipoles and wf) didn't read in LOG
Quxiao in BIT,calculate the exciton
- Daniele Varsano
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Re: yambo5.0 the SAVE file(dipoles and wf) didn't read in LOG
Dear Quixiao,
you can have a look at the config.log files if you notice something odd.
If you want you can post the config.log files.
Best,
Daniele
you can have a look at the config.log files if you notice something odd.
If you want you can post the config.log files.
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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- Posts: 102
- Joined: Fri Mar 26, 2021 11:27 am
Re: yambo5.0 the SAVE file(dipoles and wf) didn't read in LOG
Dear Deniel:
That is the LOG file,please give me some advice!
Thanks
Quxiao
That is the LOG file,please give me some advice!
Thanks
Quxiao
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Quxiao in BIT,calculate the exciton
- Daniele Varsano
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Re: yambo5.0 the SAVE file(dipoles and wf) didn't read in LOG
Dear Quixiao,
sorry for not having been clear but I was meaning the config.log file which is produced when configuring the code.
There we can try to understand if there are substantial differences in compilers/linked libraries etc.. even if it is not straightforward to spot the problem as the code run without errors.
Best,
Daniele
sorry for not having been clear but I was meaning the config.log file which is produced when configuring the code.
There we can try to understand if there are substantial differences in compilers/linked libraries etc.. even if it is not straightforward to spot the problem as the code run without errors.
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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- Posts: 102
- Joined: Fri Mar 26, 2021 11:27 am
Re: yambo5.0 the SAVE file(dipoles and wf) didn't read in LOG
Dear Daniele:
I found the cause of the mistake,I change another Intel compiler in a mechanism,find that the xc is read accurately.
I hope that could help others
Thanks
BIT
Quxiao
I found the cause of the mistake,I change another Intel compiler in a mechanism,find that the xc is read accurately.
I hope that could help others
Thanks
BIT
Quxiao
Quxiao in BIT,calculate the exciton