Hi, Firstly, thanks for reply. In order to let you know this errors clearly and help me to solve it. Now I explain it step by step. first, I generate the pseudoptential of Si in the /Pseudo/atom/Tutorial/PS_Generation/Si using the below order:
supercaq@supercaq-ThinkPad-Edge:~/siesta-3.1/Pseudo/atom/Tutorial/PS_Generation/Si$ sh ../../Utils/pg.sh Si.tm2.inp ==> Output data in directory Si.tm2 ==> Pseudopotential in Si.tm2.vps and Si.tm2.psf (and maybe in Si.tm2.xml) second, I test the Si.tm2.vps with the Si.test.inp file using the follow order: supercaq@supercaq-ThinkPad-Edge:~/siesta-3.1/Pseudo/atom/Tutorial/PS_Generation/Si$ sh ../../Utils/pt.sh Si.test.inp Si.tm2.vps ==> Output data in directory Si.test-Si.tm2 supercaq@supercaq-ThinkPad-Edge:~/siesta-3.1/Pseudo/atom/Tutorial/PS_Generation/Si$ after above steps, I check the OUT file and find the below errors: Si pseudopotential test ----------------------- correlation = ca nonspin-polarized nuclear charge = 4.000000 number of core orbitals = 0 number of valence orbitals = 2 electronic charge = 4.000000 ionic charge = 0.000000 input data for orbitals i n l s j occ 1 1 0 0.0 0.0 2.0000 2 2 1 0.0 0.0 2.0000 Setting up ionic potential Si ca rel nc pseudopotential read from tape ATM3 18-DEC-11 Troullier-Martins 3s 2.00r r= 1.89/3p 2.00r r= 1.89/3d 0.00r r= 1.89/4f 0.00r r= 1.89/ radial grid parameters r(1) = .0 , r(2) =-.47-192 , ... , r(1075) =119.81 ****** Error in splift ierr = 3 stop parameter =423 which step is wrong ? How to solve it? I enclosed the OUT file. please find it. Thank you! --- 11年12月16日，周五, Triratna Muneshwar <[email protected]> 写道： 发件人: Triratna Muneshwar <[email protected]> 主题: Re: [SIESTA-L] can anyone provide the O, In and Sn pseudoptentials file? 收件人: [email protected] 日期: 2011年12月16日,周五,下午4:51 hi, all steps you took while testing the .vps file seems correct. Could you describe what message you see in the terminal after u run sh ../../Utils/pt.sh Si.test.inp Si.tm2.vps Triratna P. Muneshwar Graduate (PhD) Student Chemical and Materials Engineering University of Alberta Edmonton, Canada On Thu, Dec 15, 2011 at 23:49, aqingchen <[email protected]> wrote: Hi, Thanks for your reply. I do use the .vps file instead of the .psf file. I follow the instructions for Si simple. I run the test file with the below order: sh ../../Utils/pt.sh Si.test.inp Si.tm2.vps But, there is also this error. How can I solve it? --- 11年12月15日，周四, Triratna Muneshwar <[email protected]> 写道： 发件人: Triratna Muneshwar <[email protected]> 主题: Re: [SIESTA-L] can anyone provide the O, In and Sn pseudoptentials file? 收件人: [email protected] 日期: 2011年12月15日,周四,下午12:00 hi, during testing you should test the .vps file and not the .psf file. follow the instructions and also try to do tutorials available in siesta/Pseudo/aton/Tutorial folder. Triratna P. Muneshwar Graduate (PhD) Student Chemical and Materials Engineering University of Alberta Edmonton, Canada On Wed, Dec 14, 2011 at 19:40, aqingchen <[email protected]> wrote: Hi, thanks for your reply. I try to generate the pseudopotential using the ATOM code and following the manual. But when I test the .psf file I encounter errors below: Si ca rel nc pseudopotential read from tape ATM3 9-DEC-11 Troullier-Martins 3s 2.00r r= 1.89/3p 2.00r r= 1.89/3d 0.00r r= 1.89/4f 0.00r r= 1.89/ radial grid parameters r(1) = .0 , r(2) =-.47-192 , ... , r(1075) =119.81 ****** Error in splift ierr = 3 stop parameter =423 What is the problem? any suggestion is appreciated. Thank you! --- 11年12月15日，周四, Triratna Muneshwar <[email protected]> 写道： 发件人: Triratna Muneshwar <[email protected]> 主题: Re: [SIESTA-L] can anyone provide the O, In and Sn pseudoptentials file? 收件人: [email protected] 日期: 2011年12月15日,周四,上午10:11 Hello, Try to generate pseudopotential following the tutorial examples... Also you might consider using the following online utility (http://www.tddft.org/programs/octopus/pseudo.php) I usually take up the rc parameters as described in the input file from this utility and try to tweak the rc's till i get a "good" pseudopotential file. Also try to play with ur PAO.Basis parameters. Triratna P. Muneshwar Graduate (PhD) Student Chemical and Materials Engineering University of Alberta Edmonton, Canada On Wed, Dec 14, 2011 at 18:57, aqingchen <[email protected]> wrote: Hi, Muneshwar, Thank you for giving me the web site. However, there is a error when I use the pseudoptentials file from the (http://www.icmab.es/dmmis/leem/siesta/Pseudopotentials/periodictable-intro.html) as follows: GHOST: No ghost state for L = 3 KBgen: WARNING: Ghost states have been detected KBgen: WARNING: Some parameter should be changed in the KBgen: WARNING: pseudopotential generation procedure. ERROR STOP from Node: 0 how to solve this problem? please give me some suggestions ! Thank you ! --- 11年12月15日，周四, Triratna Muneshwar <[email protected]> 写道： 发件人: Triratna Muneshwar <[email protected]> 主题: Re: [SIESTA-L] can anyone provide the O, In and Sn pseudoptentials file? 收件人: [email protected] 日期: 2011年12月15日,周四,上午8:54 Greetings... You can access the temporary SIESTA homepage through : http://www.icmab.es/dmmis/leem/siesta/ There are 2 psf files for Indium (with and without core correction) for LDA pseudopotential. (http://www.icmab.es/dmmis/leem/siesta/Pseudopotentials/periodictable-intro.html) Triratna P. Muneshwar Graduate (PhD) Student Chemical and Materials Engineering University of Alberta Edmonton, Canada On Wed, Dec 14, 2011 at 17:47, aqingchen <[email protected]> wrote: Hi, every siesta user, recently, the web of siesta can not be accessed. So, I can not download the pseudoptentials file. Now, I need the O, In and Sn pseudoptentials file to calculate some cases. can anyone provide them? thank you!
OUT
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