Dear Users
How can I ascertain that my simulation is completed (vc-relax)? I have set
energy convergence criterion to 1*e-6. But after looking at energy values
it doesn't seem to be achieved yet my simulation is completed without any
error message. Any help will be appreciated.
number of scf cycl
There is a bug (fixed yesterday): add %m to the last occurrence of
"nlmchi(nwf)". Paolo
Il 02/ago/2017 10:30 PM, "Reinaldo Pis Diez"
ha scritto:
Dear folks
I'm running a series of jobs to get the total and partial DOS of
TiO2-based systems. I'm using QE-6.1 under CentOS 6, compiled with
gfortra
Dear folks
I'm running a series of jobs to get the total and partial DOS of
TiO2-based systems. I'm using QE-6.1 under CentOS 6, compiled with
gfortran and blas+lapack+atlas+openmpi from rpm files.
Both geometry + lattice relaxation and nscf jobs ends without any
problem, but when I run projwf
Dear Liang,
> From the results, there are two parts in chi_1_1. (real part and imaginary
> part) . No adsorption coefficients
Spell correctly: "aBsorption coefficient". Multiply the imaginary part of
chi_1_1 by the frequency and plot it.
> How can we calculate the adsorption coefficients f
Dear QE Users,
I have compiled QE-6.0 on a linux machine with intel-2016.4.258. The IOLENGTH
on this machine is 4. So I changed the DIRECT_IO_FACTOR in the
/Modules/io_files.f90 from 8 to 4. However, a simple self-consistent run
crashed with the following error:
from davcio : error #
Well, if all you want to do is change the volume of the cell, keeping the
shape constant you are basically changing celldm(1), aka alat. A
single-parameter minimization can easily be done by hand: compute a few
values in a +/-5% of where you thin the minimum would be and fit the energy
with a parab
Thank you for you instructions, Marton, I have got the corret Co psp for the
valence configuration.
Regards.
Evan
在2017-08-02，Marton 写道:
-原始邮件-
发件人: Marton
发送时间: 2017年8月2日 星期三
收件人: PWSCF Forum
主题: Re: [Pw_forum] valence configuration of Co psp
Hi Evan,
You can find FHI pseudos here:
Hello Gangotri
I can answer one of your questions.
If you use DFT-D2 (I do not have experience with DFT-D3, but assume it is
similar) add on in QE to include the dispersion interaction then you can
calculate the contribution of dispersion interaction to adsorption
(binding) energy.
What you need t
Hello Lorenzo,
Are you sure this works for all Bravais lattice types?
Because I am getting the following error:
task #24
from cell_dofree : error # 1
Isotropic expansion is
