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Suspending during BSE calculations.
Posted: Sat Apr 10, 2021 1:27 pm
by plasmon
Dear Developers,
Recently I used yambo to calculate the optical properties of two-dimensional materials, but it suspent during BSE calculations. I have attached the in and output files here. Could you please help me fix this problem?
Thank you very much!
With best regards,
Hao Zhang
Re: Suspending during BSE calculations.
Posted: Sun Apr 11, 2021 2:38 pm
by Daniele Varsano
Dear Hao,
do the run stop when building the BSE kernel or while diagonalising?
do you have any error message? please have a look to the log files.
Best,
Daniele
Re: Suspending during BSE calculations.
Posted: Mon Apr 12, 2021 4:20 am
by plasmon
The run stops when building the BSE kernel. I have attached the log files here. Thank you very much!
With best regards,
Hao
Daniele Varsano wrote: ↑Sun Apr 11, 2021 2:38 pm
Dear Hao,
do the run stop when building the BSE kernel or while diagonalising?
do you have any error message? please have a look to the log files.
Best,
Daniele
Re: Suspending during BSE calculations.
Posted: Mon Apr 12, 2021 8:49 am
by Daniele Varsano
Dear Hao,
it would be useful if you send the log files, ie the files contained in the LOG directory, in the last post you attached input and report, the same of the ones you already posted.
Best,
Daniele
Re: Suspending during BSE calculations.
Posted: Mon Apr 12, 2021 10:23 am
by plasmon
Dear Varsano,
Sorry for the mistake. I have attached the LOG files here. Thank you!
With best regards,
Hao
Daniele Varsano wrote: ↑Mon Apr 12, 2021 8:49 am
Dear Hao,
it would be useful if you send the log files, ie the files contained in the LOG directory, in the last post you attached input and report, the same of the ones you already posted.
Best,
Daniele
Re: Suspending during BSE calculations.
Posted: Mon Apr 12, 2021 10:54 am
by Daniele Varsano
Dear Hao,
it seems that the building of the kernel do not start,
as you can see from the log file number 4:
Code: Select all
P4: [ERROR] STOP signal received while in :[08.03.02] Wave-Function Phases
P4: [ERROR]EMPTY WF index @ b:41 k:1 spin:1 ID:3
the calculation stops as yambo is looking for bands 41 which is not included in your input file.
Yambo wants to include bands number 41 as after GW correction the system has the following electronic configuration:
Code: Select all
[K]States summary : Full Metallic Empty
0001-0034 0035-0041 0042-0100
[K]N of el / N of met el : 72.00000 3.89808
that you can read from the GW report.
In order to build the BSE kernel you need at least one empty bands, so you should include bands at least u to bands 42 in your input file.
Best,
Daniele