ABINIT Discussion Forums

Eric, Thanks for your reply. What I tried to study is CuFeS2 surface. Below is my input file. The output file is also attached. The log file is too large to attach. I tried your suggestions. But so far, none has worked. Anyhow, I appreciate it your response. Best Regards, DYU #######################...

Does anyone have success in calculating a large surface cell? If you do, can you please share your input files? I have trouble in obtaining the SCF convergence with a metal oxide (roughly 10 x10 x25 angstrom) surface even I am using a norm-conserving pseudo-potential. I am kind of frustrated with AB...

I have trouble for SCF convergence for an anion in a vacuum box. Does anyone have suggestions? Below is my input file. Thanks you. # Definition of the unit cell #The length of the primitive vectors # 1 Bohr=0.5291772108 Angstroms # acell 10.497600 10.497600 25.000000 Angstroms acell 19.837589 19.837...

When I run abinit-8.0.8, I got the following error. -- !ERROR src_file: chkpawovlp.F90 src_line: 184 mpi_rank: 0 message: | Action: 1- decrease cutoff radius of PAW dataset OR 2- ajust "pawovlp" input variable to allow overlap (risky)[/i][/u] In the middle of output file (see below), it sh...

I can find the data files for almost all the elements I want on this link except N
http://www.abinit.org/downloads/PAW2
When I click on N, it asked me to login and I could not.
Does anyone know how to get the JTH PAW file for N?
Thanks!