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