ABINIT Discussion Forums

Dear. all Hello! I try to optimize the cell. But I am not able to detect the errors in my configuration. The symmetries of my space group is 33 (spgroup 33) The ERROR occurs. Subroutine Unknown:0:ERROR Largest error (above) is so large (0.01) that either input atomic coordinates (xred) are wrong or ...

Dear all I have been studying nonlinear calculation and I have been studying abinit tutorial. But I have ANADDB ERROR When I used variable "nlflag 1" for nonlinear response, the calculation didnt work. I think the other variables reproduce the results quite well. When I put nlflag 1, they ...

Dear all I want analysis DDB in my result about non-linear calculation. But I have a ERROR My calculation was broken after below the words: rdddb9 : read 2 blocks from the input DDB Now the whole DDB is in central memory gtblk9 : enter gtblk9 gtblk9 : Unable to find block corresponding to the follow...

Dear all, Hello, I'm trying to calculate the Non-linear calculation so that I studied its tutorial and now I use tnlo_2.in abinit. But I have an ERROR My ERROR: Subroutine Unknown:0:ERROR In a non-metallic case (occopt<3), for a RF calculation, if the eigenvalues are degenerate, the occupation numbe...