ABINIT Discussion Forums

On the abinit tutorial pages, see "ABINIT, lesson on polarization and finite electric field". Dear Sir, I have try the band structure calculation, but the result is very similar with the zero-field calculation even if I set a huge field. And the part of "in" files is as follows:...

Dear all,

Recently, I would like to calculate the change of bulk materials under an finite electric field, such as band structure, linear optic and so on. Is it possible in ABINIT? And how to organize the calculation? Just add the berryopt 4 and efield in the GS step?

Thanks a lot!

Dear all, I have compiled the abinit 6.6.1 with ifort and mkl and the compilation process is successful. But when I run the calculation, it would stop and show: "normev : BUG Starting xnorm should be close to one (tol is 0.001). However, for state number 2, xnorm= 1.010688E+00 It might be that ...

I am sorry , it is my fault.
I forgot to change the primitive vectors, when I used the 2*2 supercell.
The primitive vectors was still used for a 1*1 supercell.

Thanks a lot!

Dear all, I have a problem in the nonlinear response calculation. When I used the GGA (PBE) pseudopotential files (.GGA.fhi) and the ixc = 11, the calculation will stop and the log file shows： ____________________________________________________________________ " chkint_prt: ERROR - Context : t...

your file is probably absent. Check if it is present but with size 0 - in that case you forgot to copy it from a previous calculation or dataset. Otherwise it could be corrupt. Try reading it with cut3d to check, or re-running your ground state etc... Matthieu Dear sir, I have the same error in thi...

Dear all, My structure optimizations always stopped in the same step, and the warning was: ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- chkdilatmx: ERROR - The new primitive vectors rprimd (an evolving quantity) are too large with respect to the old rprimd and the...

Hello everyone, Thank you for all reply above, it is very useful. I am a newer with abinit, and maybe I test some examples of the beginning tutorial which are not suit for parallelization. And when I test other input files, such as the files "tests/paral/Input/t_kpt+spin*" mentioned, the p...

Dear all, I am trying to optimize the structure, but the calculation will automatic stop with in a step of self-consistent-field convergence and the abinit process will vanish. Moreover, the calculation will stop in different SCF step, if I use different pseudopotentials files. There are some warnin...

Dear all, I had compiled the Abinit-6.4.1 on a dual quad-core cpu system, and the compilation is successful. But when I ran the abinit with 8 core as "mpiexec -n 8 ......", I found it was much slower than only single-core and the cpu time of 8 core was nearly 2 times longer. I had changed ...