Page 2 of 5
Re: BSE spectra considering momentum
Posted: Wed Mar 17, 2021 10:54 am
by pangrt
Dear Daniele,
Thanks for reminding.
Thanks!
Pangrt
Re: BSE spectra considering momentum
Posted: Thu Apr 22, 2021 2:54 am
by pangrt
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 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.
Is the output format changed after the update, or is there something wrong with the command?
Thanks!
Pangrt
Re: BSE spectra considering momentum
Posted: Thu Apr 22, 2021 8:10 am
by Daniele Varsano
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
Re: BSE spectra considering momentum
Posted: Fri Apr 23, 2021 11:04 am
by pangrt
Dear Daniele,
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
How can i solve this problem
Thanks!
Pangrt
Re: BSE spectra considering momentum
Posted: Mon Apr 26, 2021 8:56 am
by Davide Sangalli
Dear Pangrt,
did you compile in double precision, i.e. with --enable-dp ?
Re: BSE spectra considering momentum
Posted: Wed Apr 28, 2021 1:38 am
by pangrt
Dear Daniele,
I did not use double precision compilation.
Thanks!
Pangrt
Re: BSE spectra considering momentum
Posted: Wed Apr 28, 2021 12:43 pm
by Daniele Varsano
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
Re: BSE spectra considering momentum
Posted: Thu Apr 29, 2021 8:34 am
by pangrt
Dear Daniele,
My ndb.BS_diago_Q2 file size is 2GB, which makes it difficult to upload.
Thanks!
Pangrt
Re: BSE spectra considering momentum
Posted: Thu Apr 29, 2021 8:45 am
by Daniele Varsano
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
Re: BSE spectra considering momentum
Posted: Fri Apr 30, 2021 9:38 am
by pangrt
Dear Daniele,
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, _, _, _ ;
}
Thanks!
Pangrt