ABINIT Discussion Forums

Hi Jordan,
Thank you for your response, but I need to plot its not only to observe it . I think the problem is resolved by the input prtdosm .
Cheers

Hello,
How to print the t2g and eg component of d orbital when PDOS is calculated with prtdos 3 ???
Thnx to help me !!!

How to modifie the ratio between the wavefunction plane wave sphere radius and the radius of the sphere in the fft box within abinit code ( in the case of pw not paw) i try by reduced boxcutmin , it doesn't work!!! Is it possible by changing the ecut ?? i reduced it but the problem still on. when I ...

Hello sponce, in fact, I have not found in the list of input variables, I tried to change it by atvshift but it did not work. it still shows me the error message: vshift is too small 0.00 0.00 !!

How to modify the vshift in the determination of U (J) ( paw+U calculations) , i try to augment it by modified pawujv , but it didn't work :s :s i found in the output file :
vshift is too small 0.00 0.00 !!

i determined the value of U of the Fe bcc i found 4.46 ev , and now i try to activate the determination of J by marco-uj=3 , it didn't work ?? help me please !!