ABINIT Discussion Forums

You were right about the semicore states.
In PRB56,7206:

The conventional LDA approach fails to describe properly the localization of d states which are fully occupied in Zn.

They suggest to downshift the d-states with LDA+U and U=2.0 eV, which solves the problem.

Thanks again,
Marc

Thanks for your hints. I will take a second look on kptrlen. The last two days I was testing your proposed HGH PSP. The calculated cohesive energy with 2.18 eV is not much better (same input files, but ecut up to 120 Ha). Lattice constants a = 2.666 with c/a = 1.864 are very similar to the PAW USPP ...

Thank you for your fast reply and your link. I double-checked the convergence again with - energy cutoff up to 24 Ha - kpt sampling up to 28 x 28 x 28 - tsmear 0.001 - 0.04 - pseudopotential: USPP and AtomPAW and for the single atom - acell up to 30 x 30 x 30 and the cohesive energy was always in th...

Hi forum, I need help with the calculation of the formation enthalpy of hcp Zn. With the Zn PSP from the USppPAW table "Zn-gpbe-n-campos-mod" the formation enthalpy of 2.23 eV is too high (1.36 experiental) [ETOT(hcpZn) - 2* ETOT(Zn)] My question is: Is "occopt 7" the correct cho...

Thank you for this very elegant way.

Hello forum,

which tools do you use to fit E-V for determining the bulk modulus?
Do you have some hints or links for me in "How-To determine the bulk modulus for hcp and wurtzite crystals."

Thanks in advance.

Best wishes,
Marc

Thanks Matthieu for your response. The atomic positions in the output file still seem reasonable to me. But restarting with these positions does not converge and gives ETOT between 2880 and up to 138000 Ha. Maybe you are right about the exploded cell. Attached you will find the ETOT of the last Broy...

Hi forum, after 20 Broyden/MD steps the convergence stops with lots of NaN values. I am using abinit 6.0.3 and are calculating charged O-Vacancies in ZnO with jellium background. Calculations without charge and with "charge +1" ran fine, "charge +2" ends up with NaN error. USPP a...

Hi Mohua,

to reduce the needed memory, you can add
mkmem 0

In PAW case you can also add
pawstgylm 0

Best wishes,
Marc

Hello Mohua, I am having the same problem. In my PAW calculation optcell 2 & dilatmx does not work in parallel. It seems to be a BUG, which according to Marc Torrent is already added to the list of bugs. I had to split the two runs with: ndtset1 jdtset 1 paral_kgb 1 and after this run, edit the ...

Thanks David for your help.
Now I know, that "charge" includes adding or removing electons AND adding a jellium background in order to get a neutral cell for the calculation.

Marc

Hello,

I want to calculate defects in ZnO in different charge states.
Is "charge -1" the correct statement to apply a negatively charged jellium background to the supercell?
Do I need further statements in my input file?

Thanks in advance for your help,
Marc