Dear Aulia Sukma Hutama
Please look into the
your_path_to_QE/PW/examples/example05
directory. You will find suggestions for the calculation of isolated
(neutral) atoms. Remember also that due to the strong delocalization
errors of LDA and GGA xc functionals, negative ions may have unbound
states, that is, excess electrons fully delocalized across the plane
wave basis set rather than localized on a given atomic orbital.
HTH
Giuseppe
Quoting Aulia Sukma Hutama <[email protected]>:
Dear All,
I am unable to achieve SCF convergence of simple C- anion in its quartet
ground state. It appears there is an energy oscillation from the output
file so I terminated the calculation. I have tried to change the
mixing_beta value, mixing_mode, starting_magnetization value but there
seems no improvement on the results. Does anyone have any idea how to solve
this problem or did I make a mistake when trying to calculate anion?
Below are my input files for this calculation and the few last lines of the
output.
================================================================
&CONTROL
calculation = "scf",
pseudo_dir = "/media/metal/Work/qe_pseudo",
prefix = "C"
/
&SYSTEM
ibrav = 0,
nat = 1,
ntyp = 1,
ecutwfc = 45.0,
ecutrho = 400.0,
nspin = 2,
tot_charge = -1
starting_magnetization(1)=1.0
tot_magnetization = 3.0
starting_charge(1) = -1
/
&ELECTRONS
conv_thr = 1.D-6,
/
CELL_PARAMETERS angstrom
20.0 0.0 0.0
0.0 20.0 0.0
0.0 0.0 20.0
ATOMIC_SPECIES
C 1.0 C.pbesol-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
C 0.500000000 0.5000000 0.5000000
K_POINTS gamma
======================================================================
iteration # 55 ecut= 45.00 Ry beta= 0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 2.60E-06, avg # of iterations = 10.5
total cpu time spent up to now is 758.7 secs
total energy = -17.72466906 Ry
Harris-Foulkes estimate = -17.72579866 Ry
estimated scf accuracy < 0.85267583 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
iteration # 56 ecut= 45.00 Ry beta= 0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 2.60E-06, avg # of iterations = 11.5
total cpu time spent up to now is 773.3 secs
total energy = -17.70913541 Ry
Harris-Foulkes estimate = -17.72533527 Ry
estimated scf accuracy < 1.03751336 Ry
total magnetization = 3.00 Bohr mag/cell
absolute magnetization = 3.00 Bohr mag/cell
==================================================================
Aulia Sukma Hutama
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]>
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