Dear all,
I am studying the b-NiOOH surface doped with Co.
I was wondering which is the best electronic configuration to be used in
the valence part of the UPS for Ni:
4s1d9 or 4s2d8?
and in the case of Co:
4s1d8 or 4s2d7?
Thank you in advance for your suggestions,
Best regards,
with the input (and with the output).
>
> best,
>
> Matteo
>
>
>
>
> On Thu, Apr 24, 2014 at 2:11 PM, francesca costanzo unibo.it>wrote:
>
>>
>> Dear all,
>> I have a question concerning DFT+U approach in PW,
>> according to the linear response
,
Ps.your forum is really helpful:)
Francesca Costanzo
--
Francesca Costanzo, Ph.D.
Dipartimento di Chimica Fisica ed Inorganica
Viale Risorgimento 4
40136 Bologna
tel.0039-051-2093710
fax 0039-051-2093690
t; or no convergence.
>
> However: I run the same job (using gamma instead of 0,0,0
> so that it runs faster) with the current development version:
> it seems to work. So it might also be a problem with the
> previous version of the parallel subspace diagonalization.
>
> Paolo
rancesca
On Wed, 23 Apr 2008, Stefano de Gironcoli wrote:
> Dear Framcesca,
>when does the error occurs ?
>before/after the first scf iteration? just after an ionic move ?
> after restarting an interrupted run ?
>stefano
>
> Francesca Costanzo wrote:
>> Dear all,
attention to ?
best regards,
Francesca Costanzo
--
Francesca Costanzo, Ph.D.
Dipartimento di Chimica Fisica ed Inorganica
Viale Risorgimento 4
40136 Bologna
tel.0039-051-2093710
fax 0039-051-2093690
ith xcrysden I see that there are gaps in x
> and y directions (in addition to the probably desited one along z) ...
> hope it helps
> stefano
>
>
> Francesca Costanzo wrote:
>> Dear PWSCF users,
>>
>> I am doing a scf calculation on si(100) slab surface.
>> I have test
98512
H 7.462679819843 9.153210626588 -6.508329818361
K_POINTS {automatic}
4 4 1 0 0 0
EOF
thank you.
Francesca Costanzo
--
Francesca Costanzo, Ph.D.
Dipartimento di Chimica Fisica ed Inorganica
Viale Risorgimento 4
40136 Bologna
tel.0039-051-2093710
fax 0039-051-2093690
