Hi,
I would add the following option to what Marcos says:
You can start with a "standard" atom inp file. See the atom manual for
details. Then do an all electron calculation with atm. So you really want an
ae.inp kind of file.
Keep in mind, atm, unlike siesta, has a very *rigid* readout form
Hi Bozo,
> Hi Marcos
>
> thanks for your mail and sorry for not giving full information, I just
> wanted to keep mail as short as possible so people can go quickly
> through it.
Don't keep the e-mail short when you have a problem whose cause you cannot
identify. In some cases, a more lengthy (but
Hi Marcos
thanks for your mail and sorry for not giving full information, I just
wanted to keep mail as short as possible so people can go quickly
through it.
So, what I did is: I went to SIESTA webpage, then to LINKS and there
you can find ABINIT with the list of pseudopotentials that Siest
t; Chun
>
> - Original Message -
> From: "Bozidar Butorac" <[EMAIL PROTECTED]>
> To:
> Sent: Thursday, October 05, 2006 4:48 PM
> Subject: [SIESTA-L] pseudopotential problem
>
>
>> Dear Siesta users
>>
>> I started calculation about Bis
AIL PROTECTED]>
To:
Sent: Thursday, October 05, 2006 4:48 PM
Subject: [SIESTA-L] pseudopotential problem
> Dear Siesta users
>
> I started calculation about Bismuth in Silicon. I downloaded
> pseudopotential for Bi from the SIESTA webpage, but after siesta reads
> input file,
Dear Siesta users
I started calculation about Bismuth in Silicon. I downloaded
pseudopotential for Bi from the SIESTA webpage, but after siesta reads
input file, the calculation suddenly stops when the pseudopotentil for
Bi is being read.
I know that pseudopotential for Si is ok, because I did s
hi, the input file of atm routine should be strict in format ..
so , you can modify some good input files , and set parameters for C element
hope help
regards,
hai-ping
On 9/1/06, Chun Li <[EMAIL PROTECTED]> wrote:
Dear all:
I need help eagerly. I encouter a problem after generating the
Dear all:
I need help eagerly. I encouter a problem after generating the Pseudopotential
of Carbon, which makes the calculation can't run rightly. A error [forrtl:
severe (41): insufficient virtual memory] always arises.My C.tm2.inp is :
pg C Pseudopotencial
tm2 2.00
Cca
Hi All:
I am trying to do some calculations on a palladium cluster. Irrespective
of the kind of pseudopotential I use, I always end up with the following
error..
~~
POLgen: Perturbative polarization orbital with L= 1
POLgen: Polarization orbital for state 5s
POLARIZATION:
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