Re: [SIESTA-L] Pseudopoential Generation of Cd

Hello again, Thanks for all the help. I was finally able to get the file to run. I am not exactly sure what the problem was. Based on the comments I started over from scratch (again using an example file I knew would run) and made my substitutions just like before. Only this ti

Re: [SIESTA-L] Pseudopoential Generation of Cd

Dear Michael: I have succeded in creating its pseudopotential using your input file in a given format.By the way, the format-changed input file and its pseudopotential file have been placed in the attachment. Best Hello, I am trying to generate the pseudopotential for Cd. I have trie

Re: [SIESTA-L] Pseudopoential Generation of Cd

I've seen this error before and I think it's because a variable in pg.sh is not set correctly. On Mon, 2004-03-08 at 11:20, Jianping Pan wrote: Are you using Absoft fortran 90 64bit complier? (I saw similar mistake when I started to use it). Jianping On Mon, 8 Mar 2004, Lisowski, Michael F

Re: [SIESTA-L] Pseudopoential Generation of Cd

Are you using Absoft fortran 90 64bit complier? (I saw similar mistake when I started to use it). Jianping On Mon, 8 Mar 2004, Lisowski, Michael F wrote: Hello agian, I changed the value of the first line to 4 2 10.00 0.00 as you stated (silly mistake), input file listed below. However,

Re: [SIESTA-L] Pseudopoential Generation of Cd

Hi, It might be something as obvious as the format... It doesn't like the c=ca part... Try this: - pg Cd tm2 2.40 n=Cd ca 0.0 0.0 0.0 0.0 0.0 0.0 84 42 1

Re: [SIESTA-L] Pseudopoential Generation of Cd

I tried your PP input file and it worked for me as long as I only keep one "0.0" in the fourth line as indicated in the PP user guide, instead of 6 times "0.0" as you used. Give it a try. Leo. -

Re: [SIESTA-L] Pseudopoential Generation of Cd

In message <[EMAIL PROTECTED]>you write: Hello agian, I changed the value of the first line to 4 2 10.00 0.00 as you stated (silly mistake), input file listed below. However, I still get the same error mess ages. cp: cannot stat `VPSOUT': No such file or directory cp: cannot stat `VPSFMT':

Re: [SIESTA-L] Pseudopoential Generation of Cd

Dear Michael, If you got your input file from Octopus webcite, you can download a psf file of Cd pseudopotential press button "ascii pseudo-potential output " in Cd section. Sergey

Re: [SIESTA-L] Pseudopoential Generation of Cd

Hello agian, I changed the value of the first line to 4 2 10.00 0.00 as you stated (silly mistake), input file listed below. However, I still get the same error messages. cp: cannot stat `VPSOUT': No such file or directory cp: cannot stat `VPSFMT': No such file or directory ==> Output data in

Re: [SIESTA-L] Pseudopoential Generation of Cd

Michael, In your first line of orbital occupation you wrote: 4110.00 0.00 But it should read: 4210.00 0.00 Otherwise you are trying to populate a p orbital with 10 electrons. Good luck, Leo. ---

[SIESTA-L] Pseudopoential Generation of Cd

Hello, I am trying to generate the pseudopotential for Cd. I have tried to create this file several time using examples for Oxegen and others. But no matter what I do I get the following error message. cp: cannot stat `VPSOUT': No such file or directory cp: cannot stat `VPSFMT': No such file