ABINIT Discussion Forums

thank you,
I will try it.
regards.

Hi, I am trying to figure out how is abinit calculating the integrated density of electronic states. Here is a portion of DOS file obtained with the tetrahedron method with a step of 0.0005 Ha: # energy(Ha) DOS integrated DOS -1.3445 0.00161287 0 | 0.00000081 -1.344 0.00180538 0 | 0.00000171 -1.3435...

Hi,

I am just fitting to some form of EOS.
For linear response I think it's not yet implemented wiht PAW (I am wondering when it will be available !)

regards.

hi boris, I think, however, that the best thing to do would be to run the calculation with both functionals and compare the results obtained. I agree ... but suppose that you are working in a predictif way without any experimental data for such properties, or suppose that you just want to have, at l...

Hi,
suppose I have two GGA functionals 'A' and 'B'. 'A' yields better cell parameters and bulk modulus than 'B', while 'B' is better for energetics (energy differences). What would be the best choice ('A' or 'B') to treat vibrational properties ?
regards,

Hi, I think the problem is in the spin polarized case with local PBE0. here is what I obtain with PBE: Ec (eV) = 3.73 (with respect to Ge spin polarized atom) Ec (eV) = 4.42 (with respect to Ge unpolarized atom) and with local PBE0: Ec (eV) = 50.06 ??? (with respect to Ge spin polarized atom) Ec (eV...

Hi,

the number of kpoints has to be a multiple of 8

I think with mpirun you have the possibility to specify the number of processors to be used. Even if you have 8 core you are not constrained to use all of them at a time. something like mpirun -np 3 will run with only 3 procs.

Hi boris, did you divide the Ge (crystal) total energy by the number of atoms in the cell (or mutiply the total energy of atomic Ge by the number of atoms in the Ge crystal). This is not the case. with my dataset each atom brings about 95 Ha which would give a much greater difference in the cohesive...

Hi, I tried to calculate the cohesive energy for Ge with local PBE0 and exchmix=0.22. with resepect to polarized free Germanium atom the result seems an order of magnitude greater than the expected value. I obtain Ec=50 eV. is it the normal behavior of local PBE0 or there is some thing wrong with my...

thank you professor.

Hi,

One can bypass this problem by using optcell 9 then optcell 6, which gives the desired result.
But still I have no idea about why optcell 2 or optcell 3 does not work.

thanks.

Hi, I have the following error : abinit 6.2 with gfortran At line 112 of file metric.F90 Fortran runtime error: Expected REAL for item 8 in formatted transfer, got CHARACTER (3a,3(a,3es16.6,a),7a) abinit 6.6.2 with ifort forrtl: severe (61): format/variable-type mismatch, unit -5, file Internal Form...

many thanks.

Hello professor,

PBE0 locally on the d-orbitals, which stabilizes them and drops them further compared to PBE

what's the physical process behind "stabilizes" and "drop them further" when we include a part of the exact exchange.

thanks

thank you professor, that was just the configuration I tested (Ca :is 3s2, 3p6, 4s2, 3d0) with fcc sturcture. I was surprised to see that Both acell, bulk modulus and cohesive energy are better than PBE and closer to experiment. so I was checking if it was correct what I am doing ! thank you profess...

Hi, In the abinit implementation of the local PBE0 the exact exchange may only be considered for the 'd' or 'f' orbitals. my question is about the atomic datasets where there is no electrons occupaying d orbitals. For example, if we take any element of the first or the second column and we keep the ...

Hi Hongsheng, If so, the different primitive vectors will make the corrresponding xred dataset diferrent also, am I right? no, not necessarly, the reduced coordinates are defined with respect to the primitive translations. So, if you rigidely rotate your primitive translations you can keep your xred...

Hi Matthieu, thank you for replying, I did not notice your reply until today. It sounds like the differences are negligible, but you might be looking for something more subtle (another property which is still not identical between the different structures). This depends on your goal here. I am just ...

although for band gaps I never take them from the base output file but rather run a full band structure calculation the previous input was just the first step to obtain the self consistent density used as starting point for band structure calculations (though I missed the prtden 1) By the way your ...

thank you for replying professor, here is my input file (for scf calculation) ixc 11 acell 7.6996626338E+00 7.6996626338E+00 7.6996626338E+00 rprim 0.0000000000E+00 7.0710678119E-01 7.0710678119E-01 7.0710678119E-01 0.0000000000E+00 7.0710678119E-01 7.0710678119E-01 7.0710678119E-01 0.0000000000E+00...

Hi, my Ge band gap with the GGA-PBE vanishs too. This is confirmed in the band plot. however in the log file one can read: === Gap info === >>>> For spin 1 Minimum optical gap = 0.6811 [eV], located at k-point : -0.0417 0.0000 -0.0417 Fundamental gap = 0.1904 [eV], Top of valence bands at : -0.0417 ...

Hi, In the new tutorial PAW3, it's reported that, in the comparison with FP-LAPW elk code, one must take care of (among other things): - Match the elk muffin-tin radii and the PAW cutoff radii. - freeze the core in the elk. I have a question about this: The PAW is based on the frozen core approximat...

Hi Alain,
it works, thank you !

hi,
my configure script is aborting for missed md5 tarballs files which I downloaded manually.
so I am trying to disable this check.
thanks for suggestions.

hello every body, I have a compound optimized in three different space groups (one is primitive tetragonal and two are centered). I obtain nearly the same cell parameters, the same energy and the atoms of the the three structures seems to relax toward the same positions while keeping some distorsion...