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
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