Dear Quantum Espresso,
I am trying to run a test simulation on the silicon unit cell using vc-relax.
When I run the simulation using "ibrav=2" the simulation converges in 4 scf
cycles. However, when I attempt to run the simulation using "ibrav = 0" it
doesn't converge in 18 scf cycles. Moreover, I always receive the error that I
need to use a larger cell factor. Finally, and when using a larger cell factor,
the simulation runs longer and doesn't converge and also gives me the same
error again.
I am using this test because I will need to run vc-relax in a situation where I
will need to use "ibrav=0" so it is important to me that I get it to work
properly.
I have attached my input file below. Any clarifications on this issue would be
greatly appreciated.
&control
calculation = 'vc-relax'
restart_mode = 'from_scratch'
prefix = 'si'
tprnfor = .true.
wf_collect = .true.
pseudo_dir = '/usr/local/espresso/espresso-5.0.3/pseudo/'
outdir = '/fs/lustre/osu7834/si/'
/
&system
ibrav = 0
nat = 2
ntyp = 1
ecutwfc = 25.0
/
&electrons
conv_thr = 1.0d-7
diagonalization = 'cg'
/
&IONS
/
&CELL
cell_factor = 1.6
/
CELL_PARAMETERS {bohr}
10.40 0.00 0.00
0.00 10.40 0.00
0.00 0.00 10.40
ATOMIC_SPECIES
Si 28 Si.pbe-n-van.UPF
ATOMIC_POSITIONS {crystal}
Si -0.25 0.75 -0.25
Si 0.00 0.00 0.00
K_POINTS {automatic}
4 4 4 0 0 0?
+++++++++++++++++++++++++++++++++
Adib Samin, PhD
Postdoctoral Researcher
The Department of Aerospace and Mechanical Engineering
The Ohio State University
_______________________________________________
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
