Dear users and all,
I was trying to get the charge density using prtden 4 within PAW method (GGA-PBE) option in nonmagnetic structure. I followed the steps discussed in this forum (PAW. build core density and valence electron density files). I successfully generated the required density files. However, I get the error saying
ERROR in read_atomden, in file:
core_density_atom_type1.dat
First gridpoint has to be the origin.
— !ERROR
src_file: m_mkrho.F90
src_line: 2030
mpi_rank: 0
message: |
Cannot continue
I have checked the density file and the first line is indeed zero, like this:
0.0000000E+00 0.00000000000000000E+00
1.3790097E-06 1.63688415476240193E-05
2.7701644E-06 5.84691157019461577E-05
4.1735710E-06 1.23531811317883149E-04
…
Here is the part of the input file
############# structural parameters ################
nsym 0
natom 24
ntypat 4
########################## Optimized block ######################
ecut 20
ecutsm 0.5
chksymbreak 0
nstep 1000
toldfe 1.0d-12
pawecutdg 30
pawovlp 5.5
ngkpt 4 4 4
kptopt 1
nshiftk 1
shiftk 0.5 0.5 0.5
nband 125
####################### Def of occ number ########################
occopt 7
tsmear 0.015
################ Printing ###########################
prtden 4
paral_atom 0
Any help please to solve the issue?
Thanks
R