ABINIT Discussion Forums

Dear Eric
Thanks a lot for your kindly attention,
According to your suggestion, I added diemix, diemixmag in my input file.
My input and output files are attached. I have a convergence problem yet, and I do not know what can I do.
I would appreciate it if you please help me.

Best wishes,
Najmeh

Hi Dear I want to optimize a Ferromagnetism system. My input file is attached. It is around 2 weeks I run it with - np 32 but there is no answering. Is my input file correct? Other question: Do the spin polarization and the LDA+U needed for the optimize? I mean, can I optimize the ferromagnetism sys...

Thank you,

Best regards,
Najmeh

Hi Dear,

I am using spin polarization in paw+u approach, my problem is about input variable "spinat". I could not understand it exactly.
for Gd with [Xe] 4f75d16s2, I set the spinat 0 0 7, but I am not sure about it. Is it correct or not?

My input file is attached.

Best,

Thanks for your answer. my problem is solved.

best regards,
Najmeh

Hi Dear I am trying to optimize the lattice parameters for Lu2SiO5. The input file is attached. The error is: chkprimit : ERROR - According to the symmetry finder, the unit cell is NOT primitive. The multiplicity is 2 . The use of non-primitive unit cells is allowed only when the input variable chkp...