I think that stress is not computed when using spin orbit coupling with PAW
datasets, it shouldn be stated in output anyway, I recommend you check.
Regards
--
Lorenzo Paulatto
On Tue, 24 Dec 2019, 03:51 Jibiao Li, wrote:
> Dear QE community,
>
> I am performing vc-relax calculations using QE-
> Do we need to mention cell_dofree in the case of calculation = "relax" ?
>
No
> I need to relax only the atomic positions so I chose calculation =
> "relax", but it is written in the input file description of pw.x that the
> default value for cell_dofree is "all" or this only if vc-relax is chos
Hi, Lorenzo
It complaint in the output "noncollinear stress +GGA in not implemented". What
should I do next if I insist on using spin orbital coupling ?
Regards
Jibiao Li
-- Original --
From: "Lorenzo Paulatto"https://www.researchgate.net/profile/Jibiao_Li
Respected Sir/Madam,
I want to calculate the energy due to vacancy in CaO. I need to create a
supercell. So for that, don't I need all the above atomic positions of CaO
in input file? Are only two atomic positions (0,0,0) and (0.5,0.5,0.5)
enough? If yes, how can I create vacancy with just two atom
For instance, I tried calculation for Si-Ge alloy with the following
script, but there was no such error faced here.
&control
calculation = 'scf',
prefix = 'sige'
tstress= .true.
tprnfor= .true.
outdir = '/home/userpooja/cao.oct/'
pseudo_dir = '/home/userpooja/cao.oct/pseud
Talking in detail about my procedure,
I opened the following input file (which is for equlibrium lattice
parameter of CaO) which has two atomic positions in X-crysden. Then it
showed me a structure with 27 atoms whose co-ordinates (read by atoms info)
are as follows:
Ca 0.5 0.5 0.0
Ca 0.0 0.0 0.0
C
