[QE-users] starting_charge in QE 5.1 version
Lucas Nicolás Lodeiro Moraga
lucas.lodeiro at ug.uchile.cl
Fri Jul 19 22:21:03 CEST 2019
Hello! I am facing a problem when i use starting_charge command in 5.1
version.
The problem is:
Error in routine read_namelists (19):
reading namelist system
I am no sure starting_charge is implemented in this old version... I search
for an old pw.x input information, but i cannot found it.
Someone knows if is implemented and how can i use it?
My input is:
&CONTROL
calculation = 'scf',
restart_mode = 'from_scratch',
prefix = 'cu2o',
outdir = './temp/',
pseudo_dir = '.',
etot_conv_thr = 1.0D-6, !1.0D-4 default
forc_conv_thr = 1.0D-4, !1.0D-3 default
tstress = .true.,
tprnfor = .true.,
nstep = 400,
/
&SYSTEM
ibrav = 0,
celldm(1) = 7.975234267 ,
nat = 47 ,
ntyp = 3,
ecutwfc = 50 ,
ecutrho = 300 ,
input_dft = 'pbesol',
occupations = 'smearing',
smearing = 'mp',
degauss = 0.001,
tot_charge = 2.0
assume_isolated = 'esm'
esm_bc = 'bc1'
esm_w = 0.0
esm_efield = 0.0
esm_nfit = 4
nosym = .true.
starting_charge(1) = 0.5
/
&ELECTRONS
diagonalization = 'david'
conv_thr = 1.0e-8
mixing_beta = 0.3
/
&IONS
ion_dynamics = 'bfgs'
/
&CELL
cell_dynamics = 'bfgs'
cell_dofree = 'all',
/
ATOMIC_SPECIES
Cu1 63.546 Cu.pbe-n-van_ak.UPF
Cu 63.546 Cu.pbe-n-van_ak.UPF
O 15.9994 O.pbesol-rrkjus.UPF
plus kpoints and atomic positions.
Regards
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