ABINIT Discussion Forums

opt.in Dear all, I have used HSEPBE functional, as you can see in attached file for looking for magnetization of fluorinated graphene. But the results are exactly what I have obtained from pure PBE. This not what expected from HSE functional, as what is presented in literatures. The magnetization o...

Dear Jordan,

Many thanks for your help. I got the eigen vectors.

Farah.

Hello every one, I have put outscphon into 1 in order to get PHVEC file and can visualize atomic displacement in each mode. But this flag is not working for eigen vectors and no PHVEC file is generated by ABINIT-8.0.6. Also, is any other way to visualize phonons in each mode? Any help would be very ...

Dear all, Is there any flag in ABINIT input variables to separate the individual contributions of two matters interacting in a supercell, like as graphene sheet and an organic monomer, into total band structure? If so, one can detect the change in the band structure and optical gap of each structure...

So, it does not work with abinit.

Yes, and received no error message. But, I received:
=== Connectors / Fallbacks ===
Connectors on : yes
Fallbacks on : yes
DFT flavor : none
FFT flavor : fftw3
LINALG flavor : netlib-fallback
MATH flavor : none
TIMER flavor : abinit
TRIO flavor : none
in a test log!

Hello all, I need vdw functional and must compile abinit with libxc. However, when configure libxc-3.0.0 in my HOME/local directory, I recive this error message: ./configure --prefix="$HOME/local" and the messege is: ./configure: line 38: sort: No such file or directory ./configure: line 3...

Dear all, RS calculations on a cluster grid stops after checking for DATASETS for naphthalene monoclinic crystal, while the same RS calculations on this node is runing without problems for a FCC or BCC structure. Older abinit version was tested for this input file on a multiprocessors computer, and ...

Dear Yann, Unfortunately I have no access to config.log file as a user of the cluster, but I believe it may be an abinit 7.4.3 bug. My crystal has monoclinic structure, and I got the error as you can see it in log files, or the job stops after checking the DATASETS. I have run other examples, but wi...

Hello all, My spin-unpolarized input file includes 32 jdtset, 64 nkpt, 53 nband. When put to execute on a cluster using 32 cores, stops without any error in the first stage of running after checking input parameters. This is the last line of log file: chkinp: Checking input parameters for consistenc...

Dear users,

Can DFPT sources of abinit also calculate the effect of vdw interactions on phonon frequencies? Can one use for example ixc=-170 to compute electron-phonon interaction correctly and calculate the vdw effect on the the related matrix components?

Sincerely yours,

Marsusi.

Dear Boris,

Thanks a lot.

Marsusi,
Amirkabir university, Tehran.

Dear abinit users, I am trying to build a monoclinic cell of naphthalene, C10H8. From the international tables, this belongs to space group #4, with two melecules per cell results in 36 atoms. What is strange is the abinit-made cif file. The number of atoms in this file has been printed 36 instead o...