ABINIT Discussion Forums

Dear abiniters: I want to visulize the input file and output file using XCrySDen with ab2xsf script. But when I read ab2xsf script, I get a error message: "can't read "r0": no such variable". The following is the detail of the error: can't read "r0": no such variable wh...

Dear jzwanzig, thanks for your post!
Maybe the ecut is not suitable, I'll check it.
jingjing_lzu

I use abinit to caculate the total energy of Y2O3. After the code running, I get a abnormal echoes of acell: 1.0 1.0 1.0 Bohr. Following is the detail of input file: acell 3*20.048 spgroup 206 angdeg 3*90 ntypat 2 znucl 39 8 natom 40 typat 1 1 2 natrd 3 brvltt -1 xred 0.25 0.25 0.25 0.4675 0.0 0.25 ...

Dear alain, thanks a lot for your help.

Dear Alain, thanks a lot for your post! You have taught me a method to produce .cif file and xred value of all atoms in unit cell from a convertiional .cif file. Now I know that the error message are caused by the variable brvltt. In my input file, the brvltt=-1, then the variable natom should be nu...

Dear Alain, you are right, the variable typat should be "8*1 24*1 48*2", but the error message in my earlier post are still existing after the variable typat has been modified to "8*1 24*1 48*2".

Hi, I am a new user of Abinit. I use variable spgroup, acell, angdeg, xred from .cif file to produce the structure of Y2O3, I use input file: acell 3*20.048 spgroup 206 angdeg 3*90 ntypat 2 znucl 39 8 natom 80 typat 16*1 16*1 48*2 natrd 3 brvltt -1 xred 0.25 0.25 0.25 0.4675 0.0 0.25 0.1087 0.3478 0...