I am not sure if that's the reason, but one error in the input is the
specification of starting_magnetization(j). This variable defines the
magnetization per species. In your case you have only one species (Pt)
so starting_magnetization(2) is meaningless. The only way to define
different magnet
Hi to all
I am trying to relax a system of 2 atoms, but each time I do it I get
IOS = 39
2
%%
from davcio : error #10
i/o error in davcio
%%
/pipermail/attachments/20060215/568eddf9/attachment.htm
: /pipermail/attachments/20060215/8512b3fe/attachment.htm
>
>> ewind=1.d0,
>> epsproj=1.d-3,
>> nz1 = 1
>
> Most probably the calculation is not converged with respect to these
> three parameters. Try increasing ewind, decreasing epsproj and
> increasing nz1. Typical values are ewind=3.d0, epsproj=1.d-6, nz1=5 or
> 10
>
> Andrea
>
Ok, the cal
Dear Huiqun Zhou,
> Where can I get the cvs version?
As far as I know, you will need cvs installed in your machine to get
cvs. If you already have it, just follow the instructions in the file
README.cvs, located in the espresso root directory.
--
Migue
Dear all
I'm sending this message for the second time because the first apparently
didn't work. Apologies to those of you who have received it twice.
Matteo
Dear Huiqun,
I think you are right: the number of d electrons for Co should be set to
7, not 9
stress converges slowly with cutoff and if you are not at full convergence
setting the variables qcutz=150., q2sigma=2.0, ecfixed=24.0, modifies
the kinetic energy
of the electrons beyond 24 ry adding a large penalty function and the
"effective" cutoff of your
calculation is something around 24
