[Pw_forum] need help on calculation...

Dear Q.E users, I am currently carrying a structural relaxation of the crystal structure of a new oxide compound. There are two new oxides: one I solved its crystal structure by single crystal X-ray diffraction data and the other is iso-structural to the first. As I have not been successful in

[Pw_forum] Binding energy of Cu@CNT

Hi Chengyu Yang,Below is some of my opinion. I am sorry if anyone feel this offensive Not only can you feel helpless in your research. Everyone does have the same feeling when you start doing thing absolutely new to you. Prof. Baroni is absolutely right. This is an only way to get over your hel

[Pw_forum] nonzero dos at Fermi level

Hi there, I have a problem related to DOS at fermi level. Let me start with my scf file first - ?&system ??? ibrav=0, celldm(1)=0 , nat=22, ntyp=4, ? ecutwfc =37.0, occupations='smearing', smearing='gauss', degauss=0.01, nelec=156 ??? nspin= 1, ?/ ?&electrons ? electron_maxstep=

[Pw_forum] some basic and general questions on Q.E calculations...

Hi Paolo by far the most common reason for bad scf convergence is incorrect input data. This is the first thing to verify. Of course, I use Xcrysden or Vista to check everything, bond lenght, bond angle, atomic coordinates before doing anything further. I think there are two reasons for the slo

[Pw_forum] some basic and general questions on Q.E calculations...

Hi I am learning DFT? calculation and I have some basic and general questions on Q.E calculations and I hope anyone could clarify them. For short introduction, I synthesize a new oxide compound. I solve its crystal structure using single crystal diffractometer to get everything, atomic coordina

[Pw_forum] about USPP installation...

Hi All, Thank you so much for helps. I got it installed. Just forget idate. It is not important. I knew QE have functions to generating pseudopotential too. Anyways, any suggestion in this forum is really helpful. Sau Nguyen University of Houston. From: Eyvaz Isaev Subject: Re: [Pw_forum] abo

[Pw_forum] about USPP installation...

Hi all, I know this subject is quite irrelevant, but I really need advice or help on this following problem. I am doing some electronic calculation on one of my new oxide noncentrosymmetric compound, so I need some pseudopotential files for each elements in my compound. I first try using the pse