ABINIT Discussion Forums

The kptbounds description gives the coordinates of several special points with respect to primitive vectors in reciprocal space for an fcc, bcc, hexagonal and rhombohedral crystals and I am interested in the Gamma (0 0 0)-M-K-Gamma(0 0 0) circuit on the (111) face of an fcc crystal. This circuit was...

I ran a relaxation file (input file attached ) in which I simultaneously tested five values of tsmear (0.0001., 0.0002, 0.0003, 0.0004, 0.0005) and 5 values of ngkpt (2 2 2, 4 4 4, 6 6 6, 8 8 8, 10 10 10). The input values of acell with ao = 3.8907 A were 2*2.75114 A 6.73889 A for the Pd(111) hexago...

I'm not sure this is the right forum, but here it goes. I moved VMWare + Ubuntu + ABINIT from my old Windows 10 laptop to my new Windows 10 Workstation laptop using PC Mover by Laplink. I then upgraded VMWare to Workstation Pro 16 and Ubuntu to Ubuntu 20.04. ABINIT was working until I tried to run a...

Eric

Yes. This was the article along with a Phys Rev B article by Verstraete that allowed me to get started calculating work functions.

Many thanks for all your help and guidance!!

Sayonara
Eliezer

Eric I was hoping to get an accuracy of 0.2% ~ 0.01eV, but this may not be practical. I am using PBE GGA xc, ixc = 11 and pseudodojo pseudopotentials. There is an oscillation in the tolvrs and toldfe values in the output file. Also, there is an oscillation in the vacuum portion of the 1DM files whic...

Thanks for the information.

On the webpage https://www.abinit.org/psps_abinit, it mentions that the DOJO Report and Hint explanations could be found at the end of each psp file. I looked at the end of several psp8 files from pseudodojo and could not find anything labeled DOJO Report or Hint explanations. Would you please direc...

Eric,

Thanks for the information and explanations.

Eliezer

Eric, I'm sorry that I did not get back to you earlier but I spent the last week recalculating the workfunction of Pd so that there is no systematic error. The result is shown in Figure 1 of the attachment. Unfortunately, the workfunction does not monotonically converge to some limit as a function o...

Eric, I finished calculating the workfunction for values of 1d-4 to 1d-13. The results are at the end of the attached document. Included is a plot of the difference of the largest value of the workfunction, which occurs at tolvrs = 1d-10, from each of the others. The work function appears to be inde...

Eric,

What do you mean by "not very optimized".

Eliezer

Eric, I completed the tests on iprcel and dielng which are included in an updated version of "PreConditioner parameter evaluation" (attached). Also I put the optimum choices of the preconditioning parameters in a slab run with nstep = 2000. The results were better (iteration 1996-2000 =>4.72e-12+-2....

Eric, I am sorry to hear that you might think that my problem is pathological, which sounds like a black hole for unsolvable problems. Nonetheless, I will continue my preconditioning investigations. Attached fine the file "PreConditioner parameter evaluation", which gives the results I have found so...

Domokani,

When I used these variables in a relaxation program of a slab of Pd [111], I followed the description in the variables section of abinit.org (see earlier answers). The method suggested there and I used was to take the radii < (interatomic distance)/2.

Eliezer

Eric, I appreciate your detailed response. I'll respond item by item. In the output of a relaxation run where I varied ngkpt[ 2 2 2, 4 4 4, 6 6 6, 8 8 8, 10 10 10] and tsmear [.0001 to .0005 by .0001 steps], there appeared, at the beginning of a dataset and right before the pseudopotential descripti...

Eric, The object of my computations is to develop high accuracy workfunctions for transition metals as a function of ecut = 6 - 60, spin, surface relaxation, Fermi energy, and slab thickness. So far I have only been working with variations as a function of the number of plane waves for Ni and Pd. Wh...

Eric, Thank you for your response. I should mention that these calculations are on a slab of 3 layers of Pd atoms and 7 layers of vacuum. I am not yet treating the system for its magnetic properties. My input file already has the following statements iprcel 45 iscf 7 npulayit 30 diemac 1e+8 diemix 1...

I am trying to get the attached input program to run faster and with greater convergence and without an error, I tried mpirun which works but only improves the speed by 35% and doesn't improve the convergence. Also, I tried many combinations and values for npband and bandpp based on the output from ...

Thank you Eric.

Eric, Thank you for your reply, but I have another question about the JTH-1.1 pseudopotential files. There are 3 folders within this folder - ATOMIUCDATA, ATOMICDATA-SP, and InputFiles. Would you please explain the difference between the pseudopotential files in these 3 folders. About hybrid pseudop...

Somewhere in the ABINIT web-pages I read that one should not use Psps_for_tests pseudopotentials for production runs. With this in mind, I have been using the GGA pseuidopotentials in the ONCVPSP file set for my production runs to calculate the high precision work function of transition metals; but ...

Somewhere in the ABINIT web-pages I read that one should not use Psps_for_tests pseudopotentials for production runs. With this in mind, I have been using the GGA pseuidopotentials in the ONCVPSP file set for my production runs to calculate the high precision work function of transition metals; but ...

Thank you for your reply. If I have further questions i will post them on the forum

I am computing the workfunction of (111), (011), and (001) surfaces of transition metals using an approach developed by M. Verstraete (PR B70, 205427 (2004) and in a tutorial in the ABINIT tree structure). In the tutorial, Verstraete says that "to get the planar averaged potential (generated by prt1...

I am looking for a user of ABINIT in the Baltimore, MD/Washington DC USA area to help me extract different physical entities from ABINIT and to collaborate with. I am going through the tutorials (lessons 1-4, lesson on spin, PAW1, lesson on Analysis Tools, ...) and need help to calculate with ABINIT...