UT theoretical chemistry code forum

no words for your patience graeme ........now its time to generate Gaussian cube file......

Once again Thanks a lot......If any doubt I will contact you....




Regards
Phanikumar

My doubt was if you take 9 electrons in Na and 7 electrons for Cl, There will be chance of showing more charge on Na atom or not ??

Suppose if our material contain following five atoms Mg (2), Al (3), Si (4), P (5) , S (6) having less valance

for what value of valance (like previous Na (1) you ...

Thank you graeme and jijum for your reply

I found answer in pw.x forum for number in pp.x that is 17 we have to put for charge density extraction. But type of output form (weather it is applicable for PAW or not) I am not sure.......

I have some more doubts regarding Bader analysis

My FFT Grid ...

Hello my dear colleagues ....

I am working on Quantum Espresso. Is it possible to find out Bader charge analysis after relax calculations from Quantum Espresso (i.e creation of charge density file) ?? because except VASP and GAUSSIAN I found only 4 posts related to Quantum Espresso. If it is ...