Dear Amir,
First of all, I can give only very general answer. One point is that you
are using the HGH pseudo potentials: I think that for oxygen you probably
have to go to cut-off energies exceeding 100 Ry to get reasonable energies
and forces, and the stress would probably need more; I do not know if Na
would need even more, if it has the semi-core electrons in the valence.
Have you tested that you have at least some kind of convergence in the
values of the pressure?
Getting these kind of errors as you receive might mean that the cell
changes too much from the initial cell; did you check for how big the
stresses are in the initial geometry, even after the calculation 'relax'
(in case you printed out the stress tensor)? If those are veryveryvery
large, you could try to relax the cell first "by hand", along the large
components of the stress tensor. I do not know if increasing the value of
the variable 'cell_factor' from the default 1.2 could help. I would start
by increasing the cut-off energy (no need to specify 'ecutrho') and
studying the stress tensor.
Greetings from Sunny Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Tue, 26 Apr 2016, Mofrad, Amir Mehdi (MU-Student) wrote:
Dear all QE users and developers,
I want to do a cell optimization (vc-relax) but I keep getting the following
error:
task # 0
from ggen : error # 150
g-vectors missing !
I also have tried changing the ecutwfc as well yet, It gives me the same error.
When I look at the output file it seems that
it has finished the optimization but it's not able to run the last SCF step
using the final coordinates. Also when I visualize
it in Xcrysden, the structure distorts significantly which may not be
reasonable.
Here is my input file in case you might need to take a look at. Any help would
be thoroughly appreciated.
&CONTROL
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
wf_collect = .true. ,
outdir = './scratch' ,
wfcdir = './scratch' ,
pseudo_dir = '/global/espresso/pseudo' ,
prefix = 'SOD' ,
verbosity = 'high' ,
etot_conv_thr = 1e-5 ,
forc_conv_thr = 1e-4 ,
nstep = 50 ,
tstress = .true. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 0,
nat = 41,
ntyp = 4,
ecutwfc = 60 ,
ecutrho = 240 ,
/
&ELECTRONS
electron_maxstep = 100,
conv_thr = 3e-8 ,
mixing_mode = 'plain' ,
mixing_beta = 0.2 ,
diagonalization = 'david' ,
/
&IONS
ion_dynamics = 'bfgs' ,
trust_radius_ini = 0.5 ,
/
&CELL
cell_dynamics='bfgs',
cell_factor=6,
/
CELL_PARAMETERS angstrom
9.000 0.000 0.000
0.000 9.000 0.000
0.000 0.000 9.000
ATOMIC_SPECIES
Si 28.08600 Si.pz-hgh.UPF
O 15.99940 O.pz-hgh.UPF
Al 26.981539 Al.pz-hgh.UPF
Na 22.989769 Na.pz-hgh.UPF
ATOMIC_POSITIONS angstrom
Si 2.21200 0.00000 4.42400
Si 6.63600 0.00000 4.42400
Si 4.42400 2.21200 0.00000
Si 4.42400 6.63600 0.00000
Si 0.00000 4.42400 2.21200
Si 0.00000 4.42400 6.63600
Si 2.21200 4.42400 0.00000
Al 6.63600 4.42400 0.00000
Al 0.00000 2.21200 4.42400
Al 0.00000 6.63600 4.42400
Al 4.42400 0.00000 2.21200
Al 4.42400 0.00000 6.63600
O 1.20864 3.83826 1.31835
O 7.63936 5.00974 1.31835
O 7.63936 3.83826 7.52965
O 1.20864 5.00974 7.52965
O 1.31835 1.20864 3.83826
O 1.31835 7.63936 5.00974
O 7.52965 7.63936 3.83826
O 7.52965 1.20864 5.00974
O 3.83826 1.31835 1.20864
O 5.00974 1.31835 7.63936
O 3.83826 7.52965 7.63936
O 5.00974 7.52965 1.20864
O 8.26226 5.63264 5.74235
O 0.58574 3.21536 5.74235
O 8.26226 3.21536 3.10565
O 0.58574 5.63264 3.10565
O 5.63264 5.74235 8.26226
O 3.21536 5.74235 0.58574
O 3.21536 3.10565 8.26226
O 5.63264 3.10565 0.58574
O 5.74235 8.26226 5.63264
O 5.74235 0.58574 3.21536
O 3.10565 8.26226 3.21536
O 3.10565 0.58574 5.63264
Na 7.51726 1.33074 7.51726
Na 1.33074 7.51726 7.51726
Na 5.75474 5.75474 5.75474
Na 5.75474 3.09326 3.09326
Na 3.09326 5.75474 3.09326
K_POINTS automatic
2 2 2 1 1 1
P.S. When I do the same simulation with relax instead of vc-relax it runs well
without any error. However, my task is to do
cell optimization (vc-relax) rather than geometry optimization (relax) .
Best,
Amir M. Mofrad
University of Missouri
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
