Dear QE users
I simulate a cluster of Zn12O12 , but when i want to perform relaxation,
convergence not achieved.
estimated self accuracy energies are large and dont converge.
I adjust mixing beta from 0.2 to 0.7 , and method of diagonalization from
"cg" to "david" but didnt affect.
the structure
Dear QE users
I am running ZnO bulk scf for different cut-off energy but Etot didnt
optimized.
Ecut= 40 Etot=-317.466 Ry
Ecut= 50 Etot=-317.484 Ry
Ecut= 60 Etot=-317.492 Ry
Ecut= 75 Etot=-317.493 Ry
for optimization with 0.0001 i should increase Ecut too much?
Dear all
where can i find atom positions of bulk zno {for example in angestrom}?
Thanks.
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Hello
I want to run a scf program for monolayer graphene supercell (32 atom).
however with a 32 GiG RAM computer I couldnt do it.
How much RAM someone need to run such programs?
Regards
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Dear QE Developers and users
Is there any limitations for changing occupations from smearing to
tetrahedra?
when i do it the following error occurs :
Error in routine iosys (1):
force calculation with tetrahedra not recommanded: use smearing
regards
thanks alot for helps Dear paolo, lorenzo and matteo
as i run both scf and nscf code on 1 processor the following error appears
for nscf run:
Error in routine pw_readfile (2):
error opening xml data file
regards
On Wed, Mar 1, 2017 at 12:58 AM, project way <project.wa...@gmail.com>
here are scf and nscf codes
regards
On Tue, Feb 28, 2017 at 8:25 PM, project way <project.wa...@gmail.com>
wrote:
> On 2/28/17, project way <project.wa...@gmail.com> wrote:
> > Hello
> > Dear QE developers and users
> >
> > Im using QE-5.3.0 on ubuntu.
On 2/28/17, project way <project.wa...@gmail.com> wrote:
> Hello
> Dear QE developers and users
>
> Im using QE-5.3.0 on ubuntu. I have been running my code using GGA+U
> and I used the U values of an article. the scf calculation was done
> without any problem but j
