Respected Users, Wishing you all a happy new year first. I have two questions regarding pwscf input.
Let us assume I have a surface unit cell of 1 Angstrom with one valence electron. So the electron density is order of 10^16 per cm^2. Right??? Now if I want to add extra 10^13 electrons in the system then is the 'nelec'' correct input flag??? I know "nelec" can be non integer in pwscf but my little confusion whether the value nelec = 1.0001 is valid one like nelec=1 or 2 ???? Is there any other way to add extra surface electron in the 2D system in pwscf??? Another question is when I use Example No. 7 of pwscf package with the flag filelph = "al.elph" switch on, I'm not getting any al.elph file where all the el-ph matrix elements are supposed to written. Looking forward to your useful comments.. Regards, Amit -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20070106/4c0608f4/attachment.htm
