Re: [SIESTA-L] pseudopotential problem

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

Re: [SIESTA-L] pseudopotential problem

- From: Bozidar Butorac [EMAIL PROTECTED] To: SIESTA-L@listserv.uam.es 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

[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, the calculation suddenly stops when the pseudopotentil for Bi is being read. I know that pseudopotential for Si is ok, because I did

Re: [SIESTA-L] pseudopotential problem?

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

[SIESTA-L] pseudopotential problem?

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

[SIESTA-L] pseudopotential problem!

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: