Hi quantum espresso users,
I am performing a vc-relax simulation on pb. I have included my input
file for your convenience. The problem that I have is that the minimum
energy cell is more than 1 Angstrom smaller on each dimension (3.25
Angstrom) while it should be around 4.95. I am wondering if you can help
me figure out why? I have tried increasing the number of K points,
ecutwfc and I tried with different degauss values but I was not
successful in converging to the right size.
Is this an xc functional issue? or something else?
&control
calculation = "vc-relax" ,
restart_mode = 'from_scratch' ,
outdir='$TMP_DIR/' ,
pseudo_dir = '$PSEUDO_DIR' ,
disk_io = 'default' ,
verbosity = 'default' ,
tstress = .true. ,
tprnfor = .true. ,
/
&system
ibrav = 2, celldm(1) =4.9505, nat= 1, ntyp= 1,
ecutwfc = 25.0, ecutrho = 300.0
occupations='smearing', smearing='gaussian', degauss=0.02
/
&electrons
diagonalization='david'
conv_thr = 1.0e-8
mixing_beta = 0.7
/
&IONS
/
&CELL
cell_dynamics = 'bfgs',
press = 1.00 ,
/
ATOMIC_SPECIES
Pb 207.2 Pb.pbe-dn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS alat
Pb 0.0 0.0 0.0
K_POINTS (automatic)
5 5 5 0 0 0
Best regards,
S. Arash Sheikholeslam
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
