Re: BSE spectra considering momentum
Posted: Wed Mar 17, 2021 10:54 am
Dear Daniele,
Thanks for reminding.
Thanks!
Pangrt
Thanks for reminding.
Thanks!
Pangrt
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[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.
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ypp -excitons s -BSiq 2
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ypp -e s -b 2
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<---> [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
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ncdump -v PARS ndb.BS_diago_Q3
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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, _, _, _ ;
}