ABINIT Discussion Forums

Dear Eliezer, OK, sounds like it is a bit pathological case (metallic multilayers in vacuum are often harder to converge), thought reaching tolvrs to 1E-12 is not bad at all! Which property are you looking for in this system that needs to go beyond that? Can you show what a grep ETOT gives in one of...

Dear Nawzad,
Without seeing your input it'll be difficult to say if there is something wrong or if it DFT-exchange correlation that does not work for your system (i.e. DFT predict cubic while experimentally it is not, but I would be surprised it does not work for such systems).
Best wishes,
Eric

I have found the correct wyckoff positions and the output file tells me the space group is correct,, everything work well except the c/a ratio becomes 1 while it suppose to keep the structure tetragonal (c/a=constant),, how to keep c/a ratio constant in abinit please? Excellent, great! For the c/a,...

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. When I ...

Dear Eliezer, Another problem I did not notice is that the ecut you use is way too small (you start with ecut=6). For norm-conserving pseudopotentials from pseudodojo project, the ecut can be between 25 and 50. For PAW it can be between 14 and 30. If the ecut is too small, the program can run into t...

Dear Vladyslav, Abinit is parallelized over k-point by default such that you don't have to initialized the parallel_kgb variables. The only thing is that to be optimal the total number of k-points should be a factor of the number of CPU. Otherwise, with paral_kgb you have to make sure that npband*np...

Dear Wei, I guess you just have to put the c-cell parameter very long and set your atomic position in Cartesian (xcart or xang) coordinates to have the proper length along z (if you put the vacuum along the z direction). Xred can be used but you have to scale accordingly the z coordinates with the l...

Dear aes,
Sounds like the ab.in input file is not found by the code, I cannot tell you more than that, you probably have a problem of declaration of the input file from the ".files" file and the real input file name in the folder.
Best wishes,
Eric

Dear dbennett1994,
The applied D-field has not been implemented properly and the developer did not make it correctly for parallel.
Same applies for phonons under applied electric field, only sequential up to somebody put his hands in...
Best wishes,
Eric

Dear EchoTheCat,
The fact that the timing is not the same could simply due to the fact that the reference timing proposed is from a different CPU/architecture?
Regarding the error message it is asking that a file it is supposed to read is not present and so it crashes.
Best wishes,
Eric

Dear Jane,
You have to follow tutorials DFPT RF1 and RF2.
Best wishes,
Eric

I have responded to this post here:
viewtopic.php?f=10&t=4366

Please do not submit the same post in different subsections of the forum, this is messing up any future search on the forum and it does not give a faster response anyway...
Thank you,
Eric

Dear cocoinsky, This is because you have forgotten to update the input flag rfatpol according to the number of atom you have in your new unit cell. AlAs has 2 atoms but you have more atoms in your case (10). The code is thus complaining that some derivative terms are missing because you asked to do ...

Dear Eliezer, For the convergence of the SCF you have to play with preconditioning and mixing parameters: see diemix, diemixmag (if magnetic), nline, diemac as a 1st attempt. I see you have diemix=1 but it is strongly not advised to put 1! Reduce it should probably help your convergence problem. Bes...

Dear Eric,
Sounds like the options -406, -456, -427 et -428 are working but not yet very optimized...
Best wishes,
Eric

Dear Andy,
Bad news, the spinmagntarget correction is not included in the non-linear response, meaning FM case cannot be done... Lets see what Lucas is saying about it.
Best wishes,
Eric

Dear Hamid, The spinat variable contains x, y, z value of magnetic moment for each atom. For collinear case only z component will be read such that for 5 atoms example you should have something like that: 0.0 .0.0 magnetic-moment(atom 1) 0.0 .0.0 magnetic-moment(atom 2) 0.0 .0.0 magnetic-moment(atom...

Dear Eric, The folder ATOMIUCDATA contains all the pseudo files you can use. The folder ATOMICDATA-SP contains some elements with more semi-core states included in the valence, it is up to you test if you need them or not. The input folder contains all the input file for the generator, in case you w...

Dear Nawzad, OK, I see, one of the solution is that you need to learn about the basics of crystallography, this is going to be important for you (and for anyone wanting to do research in crystals at the microscopic level). I don't have a specific link to send you but I guess you can find something o...

andyamygto wrote: ↑

Wed Apr 08, 2020 3:53 am

I wonder if there is any other way to set the spin without using spinmagntarget?

If not metallic occupation treatment there is no other way...

Dear Andy and Jerkov,
The phonon DOS integrates the TO modes only at Gamma, but for large grid of q-point this should converge since the weight of Gamma point will be reduced by all the other q-points that contain the LO branch.
Best wishes,
Eric

Dear Andy,
We have to look if the spinmagntarget is well included into the non-linear calculation and we'll come back to you.
Best wishes,
Eric

Dear Hameed,
Your dilatmx is quite large, do you really need such a large value (better to have <1.1)? If this is the case maybe your intial cell parameters are too far from the relaxed ones?
Best wishes,
Eric

Dear Hameed, tolwfr is a stop criterion on the wave function residual and tovrs on the potential/density such that only one of the two should be given to stop the SCF. Which value of tolwfr/tolvrs depends on which precision you want/need on the properties you want to calculate, it can be 1E-8 or 1E-...

Dear Nawzad,
The positions you sent are not for doubled cell, right?
Best wishes,
Eric