Hi,
I've posted this question before but wasn't successful in getting an
answer. I have a molecule ((OH)3ZrOSi(OH)3) and I want to find the
equilibrium angle of ZrOSi. The equilibrium angle that I get with a
"relax" calculation differs a lot from the result I get by increasing
the angle and performing an "SCF" calculation. I tried various things
including increasing the ecutwfc and ecutrho and fixing the number of
bands for both calculations but had no success. Is there any chance
someone can tell me what I'm missing?
Here's a sample code my code:
&CONTROL
calculation = "scf",
outdir = "outputs",
prefix ="ZrSi3",
restart_mode="from_scratch"
pseudo_dir = "pseudos",
/
&SYSTEM
nosym = .TRUE.,
ibrav = 0,
nat = 15,
ntyp = 4,
ecutwfc = 600,
ecutrho = 6000,
vdw_corr = "grimme-d2",
/
&ELECTRONS
conv_thr = 1.D-11,
mixing_beta = 0.5D0,
/
ATOMIC_SPECIES
O 15.9994 O.pz-mt.UPF
H 1.00794 H.pz-vbc.UPF
Si 28.0855 Si.pz-vbc.UPF
Zr 91.224 Zr.pz-hgh.UPF
ATOMIC_POSITIONS { angstrom }
H -0.217652040 2.144165004 -0.967842103
O -0.644926428 1.299751587 -1.173517450
H -0.763682000 -2.102234442 -0.637701677
O -0.631971073 -1.266428593 -1.106959840
H -2.244617658 0.059203828 1.041286276
O -1.287708239 0.028876445 1.183017241
Si -0.341076411 0.043743634 -0.163179170
O 1.183131599 0.097692502 0.401792709
Zr 2.959296806 0.743741575 0.268340451
H 3.161927401 3.483669731 0.077078720
O 2.777805281 2.601338899 0.023924414
H 4.228044154 0.110551898 2.670358608
O 4.003457303 0.315517992 1.757071324
H 3.597999032 -0.225640653 -2.168546302
O 3.766434111 -0.029092443 -1.238766538
K_POINTS { gamma }
CELL_PARAMETERS { angstrom }
13 0 0
0 13 0
0 0 13
Regards,
S. Arash Sheikholeslam
PhD candidate at electrical engineering department, University of
British columbia
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
