Dear all, I try to generate an Ultra Soft Pseudo Potential for W with no semi core and 6 valence electrons.
As a first trial, I tried to generate NC PP and was not able to generate a PP without any ghost states. With L=1 as the local channel, I was able to generate only one ghost state, otherwise I've got two. I then tried to generate US PP but was not able to avoid a ghost state for the L=0 channel with two projectors. I finally used a third projectors for L=0 and was eventually able to get rid of any ghost state as calculated with the option iswith=2. My concern is about the logarithmic derivative which is not good and strongly deviates from the AE case. Based on the work of X.Gonze, PRB 8503, 1991, I can understand ghosts states for NC PP, but I am not real sure to fully understand in the case of US PP. My question is : can I expect from the multi-projectors to produce a "good" US PP even if the logarithmic derivative is not, or should I produce a well behave logarithmic derivative (if possible) before to go on in the validation of the US PP I produced against physical data. Any other advice helping me cure this problem is welcome. Many thanks for your answers, Best regards, ___________________________ Yves Ferro Aix-Marseille Universit? France yves.ferro at univ-amu.fr ___________________________ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130306/88e59398/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: w_pbe_nc.in Type: application/octet-stream Size: 552 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130306/88e59398/attachment.obj -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130306/88e59398/attachment-0001.html -------------- next part -------------- A non-text attachment was scrubbed... Name: w_pbe_nc.out Type: application/octet-stream Size: 10639 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130306/88e59398/attachment-0001.obj -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130306/88e59398/attachment-0002.html -------------- next part -------------- A non-text attachment was scrubbed... Name: w_pbe_nc_test.out Type: application/octet-stream Size: 6920 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130306/88e59398/attachment-0002.obj -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130306/88e59398/attachment-0003.html -------------- next part -------------- A non-text attachment was scrubbed... Name: w_pbe_us.in Type: application/octet-stream Size: 645 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130306/88e59398/attachment-0003.obj -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130306/88e59398/attachment-0004.html -------------- next part -------------- A non-text attachment was scrubbed... Name: w_pbe_us.out Type: application/octet-stream Size: 12829 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130306/88e59398/attachment-0004.obj -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130306/88e59398/attachment-0005.html -------------- next part -------------- A non-text attachment was scrubbed... Name: w_pbe_us_test.out Type: application/octet-stream Size: 6920 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130306/88e59398/attachment-0005.obj -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130306/88e59398/attachment-0006.html -------------- next part -------------- A non-text attachment was scrubbed... Name: w_pbe_usps.dlog Type: application/octet-stream Size: 24461 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130306/88e59398/attachment-0006.obj -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130306/88e59398/attachment-0007.html -------------- next part -------------- A non-text attachment was scrubbed... Name: w_pbe_us.dlog Type: application/octet-stream Size: 24461 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130306/88e59398/attachment-0007.obj -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130306/88e59398/attachment-0008.html
