[QE-users] not converge with BLYP-D3

[Sabike Ghasemi]

Hi all, 
i used following input and changed ecut from 40 to 400, but total energy not converged yet. 
can you help me? 






&CONTROL 
calculation = "scf" 
forc_conv_thr = 1.00000e-04 
max_seconds = 8.64000e+04 
nstep = 1000 
outdir = "./out" 
prefix = "S" 
pseudo_dir = "./" 
restart_mode = "from_scratch" 
tprnfor = .TRUE. 
tstress = .TRUE. 
verbosity = "high" 
/ 

&SYSTEM 
a = 
b = 
c = 
ibrav = 
nat = 12 
ntyp = 2 
ecutrho = 400 
ecutwfc = 40 
input_dft = "BLYP" 
vdw_corr = "Grimme-D3" 
assume_isolated = "2D", 

/ 

&ELECTRONS 
conv_thr = 1.00000e-08 
electron_maxstep = 200 
mixing_beta = 7.00000e-01 
startingpot = "atomic" 
startingwfc = "atomic+random" 
/ 

K_POINTS {automatic} 
4 4 1 0 0 0 



ATOMIC_SPECIES 


ATOMIC_POSITIONS {angstrom} 






best regards, 
sabike ghasemi, phd student, Damghan university 

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