ABINIT Discussion Forums

Dear , I'm a new user of abinit. I try to determine the radius of the atomic spheres to compute PDOS with prtdos 3.I have red the help file for ratsph, its description was too general.Could you enlighten me and help me how to determine the radius of the atomic spheres ? Thank you very much in advanc...

dear,
I'm waiting in great suspense for your answer.please help me!

hello!
I try to determine the radius of the atomic spheres to compute PDOS with prtdos 3.I have red the help file for ratsph, its description was too general.Could anybody enlighten us and help us how to determine the radius of the atomic spheres ?

Thank you very much in advance!

Yours
hjli

thanks!professor!

Thanks! No warning ,error or "Calculation completed" were found in the 'OUT' file , the running time is about one minute,it is a puzzle to me. the OUT file is : DATASET 1 : space group P6_3 m c (#186); Bravais hP (primitive hexag.) ==========================================================...

Thanks! professor,I changed the typat and xred ,eg:
typat 1 2
xred
1/3 2/3 0.3824
1/3 2/3 0.0
However, the same problem happened, and I'm puzzled about this situation ,what is the error in the input files??

Dear all, I am trying to test the ecut for wurtzite ZnO using the following input file. But it seemed to be wrong. please help where I am wrong. Thank you for your kindness. Best regards. ZnO.in: # Crystalline ZnO ndtset 40 ecut: 40.0 ecut+ 2 #Definition of the unit cell acell 6.2038 6.2038 10.0119 ...

Thanks,
I have another problem,Before I optimize the lattice parameters(eg. ZnO), I must define the number of k-points(ngkpt) and the energy cut off (ecut), in which .in files the the lattice parameters are experimental results??

Respected All, I have recently learned abinit 6.4.3 for windows, there are three examples about optimization of the lattice parameter : t34.# Crystalline silicon : computation of the optimal lattice parameter # Convergence with respect to the number of k points. t41..# Crystalline aluminum : optimiz...