Dear QE users and developers,
I am using QE 6.1 to perform SCF calculations of a molecule in homogeneous
electric fields, but the calculations are not converged with a higher lelfield
value (efield_cart(1)=1). Nevertheless, when I tuned the field strength to a
lower value (efield_cart(1)=0.1), the calculations are get converged. Can
anyone solve the convergence problem at higher E-field strength?
Best Regards
Jibiao Li
Yangtze Normal University
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = '/home/jibiao/Calc/molecules/N2/' ,
pseudo_dir = '/home/jibiao/Codes/pseudo/' ,
prefix = 'N2' ,
tstress = .true. ,
tprnfor = .true. ,
lelfield = .true. ,
/
&SYSTEM
ibrav = 1,
celldm(1) = 15.117815022,
nat = 2,
ntyp = 1,
ecutwfc = 29 ,
ecutrho = 180 ,
occupations = 'fixed' ,
degauss = 0.05D0 ,
smearing = 'gaussian' ,
exxdiv_treatment = 'gygi-baldereschi' ,
/
&ELECTRONS
electron_maxstep = 300,
mixing_beta = 0.2D0 ,
diagonalization = 'david' ,
efield_cart(1) = 1,
efield_cart(2) = 0,
efield_cart(3) = 0,
/
ATOMIC_SPECIES
N 14.00700 N.pbe-van_ak.UPF
ATOMIC_POSITIONS angstrom
N 5.122061326 3.999999675 4.000000376
N 4.000000000 4.000000000 4.000000000 0 0 0
K_POINTS automatic
1 1 1 0 0 0_______________________________________________
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