Hi,
How can generate cube file for non-cubic lattice?
Thanks
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
hu, 27 May 2021, 22:01 Reza Behjatmanesh-Ardakani, <
> reza.b@gmail.com> wrote:
>
>> Hi,
>> How can generate cube file for non-cubic lattice?
>> Thanks
>>
>> --
>> SIESTA is supported by the Spanish Research Agency (AEI) and by the
>&
Hi, I prepared a slab and did a job to calculate vacuum level. I get two
numbers:
dhscf: Vacuum level (max, mean) =4.7396400.318595 eV
I think the max value is vacuum level. But what is the second one "mean"?
Should I consider the difference between max and mean?
Thanks
--
SIESTA is
HiI used following command for compiling
siesta-master:cmake
-S. -B_build -DCMAKE_INSTALL_PREFIX=/home/reza/siesta_master -DWITH_DFTD3=OFF
-DWITH_LIBXC=OFF -DWITH_FLOOK=OFF
Hi,
I used following fdf file for Li unit cell:
SystemName com
SystemLabel com
Diag.Algorithm MRRR-2stage
ElectronicTemperature 1500 K
MaxSCFIterations 1000
SCF.Mixer.History 10
SCF.Mixer.Weight 0.1
occupationfunction mp
SCFMustConverge True
Garcia wrote:
> Hi,
>
> As the error message suggests, you can try the non-perturbative options
> (see manual).
>
> I hope this helps.
>
> Regards,
>
> Alberto
>
>
> - El 13 de Junio de 2022, a las 12:22, Reza Behjatmanesh-Ardakani
> reza.b@gmail.co
HiI used "Grimme" code in the "Utils" directory to see the Grimme parameters.
I got the following results for a molecule on TiO2:
=MM.UnitsDistance Ang # what this program prints out DO NOT
CHANGEMM.UnitsEnergy eV # what this program prints out DO NOT
CHANGEMM.Grimme.S6
Dear Users and developersAs you know, converging SCF for DFT+U calculations is
a challenge. Could you please guide me about following questions?1-Is it
possible to increase Hubbard U step by step? Similar to the ramping method in
FHI-aims?2-Can siesta read occupation number matrix for d and f
