BSE spectra considering momentum
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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Re: BSE spectra considering momentum
Dear Daniele,
Thanks for reminding.
Thanks!
Pangrt
Thanks for reminding.
Thanks!
Pangrt
RongTianPang, Inner Mongolia University, Hohhot, China
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- Posts: 27
- Joined: Thu Jun 18, 2020 1:38 pm
Re: BSE spectra considering momentum
Dear Daniele,
I just tried to use the 5.0.1 version to calculate the example and found that the Maximum Residual Value was still around 10^10. And I found that when I use 5.0.0 to calculate the BSE and calculate the exciton property, there will be an errorIs the output format changed after the update, or is there something wrong with the command?
Thanks!
Pangrt
I just tried to use the 5.0.1 version to calculate the example and found that the Maximum Residual Value was still around 10^10. And I found that when I use 5.0.0 to calculate the BSE and calculate the exciton property, there will be an error
Code: Select all
[ERROR] STOP signal received while in[06] Excitonic Properties @ Q-index #3
[ERROR] Reading File ./SAVE//ndb.BS_diago_Q3; Variable PARS; NetCDF: Numeric conversion not representable.
Thanks!
Pangrt
RongTianPang, Inner Mongolia University, Hohhot, China
- Daniele Varsano
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Re: BSE spectra considering momentum
Dear Pangrt,
thanks for reporting,
indeed, it seems that the correct normalisation of the residual has not percolated. I will fix it soon.
About the format, please update to the 5.0.1, the syntax to sort excitation energies is now:
or
Thanks,
Daniele
thanks for reporting,
indeed, it seems that the correct normalisation of the residual has not percolated. I will fix it soon.
About the format, please update to the 5.0.1, the syntax to sort excitation energies is now:
Code: Select all
ypp -excitons s -BSiq 2
Code: Select all
ypp -e s -b 2
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: 27
- Joined: Thu Jun 18, 2020 1:38 pm
Re: BSE spectra considering momentum
Dear Daniele,
I used yambo-5.0.1/bin/ypp -e s -b 2ypp -e s -b 2, and still got the errorHow can i solve this problem
Thanks!
Pangrt
I used yambo-5.0.1/bin/ypp -e s -b 2ypp -e s -b 2, and still got the error
Code: Select all
<---> [01] MPI/OPENMP structure, Files & I/O Directories
<---> [02] Y(ambo) P(ost)/(re) P(rocessor)
<---> [03] Core DB
<---> :: Electrons : 72.00000
<---> :: Temperature : 0.000000 [eV]
<---> :: Lattice factors : 6.04860 5.23824 51.02261 [a.u.]
<---> :: K points : 102
<---> :: Bands : 400
<---> :: Symmetries : 12
<---> :: RL vectors : 156219
<---> [04] K-point grid
<---> :: Q-points (IBZ): 102
<---> :: X K-points (IBZ): 102
<---> [05] CORE Variables Setup
<---> [05.01] Unit cells
<---> [05.02] Symmetries
<---> [05.03] Reciprocal space
<---> [05.04] K-grid lattice
<---> Grid dimensions : 32 32
<---> [05.05] Energies & Occupations
<---> [06] Excitonic Properties @ Q-index #2
[ERROR] STOP signal received while in[06] Excitonic Properties @ Q-index #2
[ERROR] Reading File ./SAVE//ndb.BS_diago_Q2; Variable PARS; NetCDF: Numeric conversion not representable
Thanks!
Pangrt
RongTianPang, Inner Mongolia University, Hohhot, China
- Davide Sangalli
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Re: BSE spectra considering momentum
Dear Pangrt,
did you compile in double precision, i.e. with --enable-dp ?
did you compile in double precision, i.e. with --enable-dp ?
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/
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- Posts: 27
- Joined: Thu Jun 18, 2020 1:38 pm
Re: BSE spectra considering momentum
Dear Daniele,
I did not use double precision compilation.
Thanks!
Pangrt
I did not use double precision compilation.
Thanks!
Pangrt
RongTianPang, Inner Mongolia University, Hohhot, China
- Daniele Varsano
- Posts: 3816
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: BSE spectra considering momentum
Dear Pangrt,
if not otto large can you post your file:
./SAVE//ndb.BS_diago_Q2
or better, upload somewhere where we can have a look?
Best,
Daniele
if not otto large can you post your file:
./SAVE//ndb.BS_diago_Q2
or better, upload somewhere where we can have a look?
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: 27
- Joined: Thu Jun 18, 2020 1:38 pm
Re: BSE spectra considering momentum
Dear Daniele,
My ndb.BS_diago_Q2 file size is 2GB, which makes it difficult to upload.
Thanks!
Pangrt
My ndb.BS_diago_Q2 file size is 2GB, which makes it difficult to upload.
Thanks!
Pangrt
RongTianPang, Inner Mongolia University, Hohhot, China
- Daniele Varsano
- Posts: 3816
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: BSE spectra considering momentum
Dear Pangrt,
can you inspect your database (e.g. using ncdump) and see if you notice anything strange?
BTW the BSE calculation ended correctly and the spectrum you obtained was it reasonable?
can you post here the results of:
Best,
Daniele
can you inspect your database (e.g. using ncdump) and see if you notice anything strange?
BTW the BSE calculation ended correctly and the spectrum you obtained was it reasonable?
can you post here the results of:
Code: Select all
ncdump -v PARS ndb.BS_diago_Q3
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/
-
- Posts: 27
- Joined: Thu Jun 18, 2020 1:38 pm
Re: BSE spectra considering momentum
Dear Daniele,
By using the ncdump -v PARS ndb.BS_diago_Q3 command. The result is
Thanks!
Pangrt
By using the ncdump -v PARS ndb.BS_diago_Q3 command. The result is
Code: Select all
netcdf ndb {
dimensions:
D_0000000003 = 3 ;
D_0000000001 = 1 ;
D_0000000002 = 2 ;
D_0000000100 = 100 ;
D_0000000035 = 35 ;
D_0000000005 = 5 ;
D_0000016384 = 16384 ;
variables:
float HEAD_VERSION(D_0000000003) ;
float HEAD_REVISION(D_0000000001) ;
float SERIAL_NUMBER(D_0000000001) ;
float SPIN_VARS(D_0000000002) ;
char K_energies_xc_KIND(D_0000000001, D_0000000100) ;
float PARS1(D_0000000035) ;
char W_Cutoff(D_0000000001, D_0000000100) ;
char W_TDDFT_KERNEL(D_0000000001, D_0000000100) ;
int W_DbGd(D_0000000002) ;
byte PERT_SOC(D_0000000001) ;
float PARS(D_0000000005) ;
float BS_Energies(D_0000016384, D_0000000002) ;
float BS_left_Residuals(D_0000016384, D_0000000002) ;
float BS_right_Residuals(D_0000016384, D_0000000002) ;
float BS_TABLE(D_0000000003, D_0000016384) ;
float BS_EIGENSTATES(D_0000016384, D_0000016384, D_0000000002) ;
// global attributes:
:_NCProperties = "version=2,netcdf=4.7.4,hdf5=1.12.0," ;
data:
PARS = 1, 16384, _, _, _ ;
}
Pangrt
RongTianPang, Inner Mongolia University, Hohhot, China