Hello everyone, I am a newie on exciting and I can't understand completely the behaviour of the code. I am trying to make an antiferromagnetic caluclation, with the direccions of the spins fixed (I want to determine the mangnitud). As this is antiferromagnetic, and I have two different species (I wrote down the input for the species), I think I can't use the bfieldc parameter for the antiferromagnetism, am I right?
The other thing is that I tried to do the calculations with the fixspin parameter set in 1, 2 and 3, but only with 2 I had a convergence. With the other options the calculations never stop (I changed maxscl to 3000 to try). Am I making a mistake o fogetting to add another important parameter for thes calculations?
Thanks in advance for any help.
Hi Javier!
How do you want to treat the magnetism: collinear or non-collinear? For the collinear magnetism you need to specify the z-componet of bfcmt (not x as in your example).
Anton.
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Hi Anton, I need a collinear antiferromagnetism in the x direction, that is why I put it in that direction.
Any way, if I change the x by the z axis, wouldn't be the same?
Javier
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Javier:
swap x and z. In collinear magnitism the choice of axis, for which the projection of spin-moment is known, is arbitrary. In the code this axes is parallel to Z.
A.
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
By the way, in a second stage, I would like to make a fixed spin but not collinear. How should I put specify the directions?
Thanks a lot for the help and the fast they are...
Javier
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Hello everyone, I am a newie on exciting and I can't understand completely the behaviour of the code. I am trying to make an antiferromagnetic caluclation, with the direccions of the spins fixed (I want to determine the mangnitud). As this is antiferromagnetic, and I have two different species (I wrote down the input for the species), I think I can't use the bfieldc parameter for the antiferromagnetism, am I right?
The other thing is that I tried to do the calculations with the fixspin parameter set in 1, 2 and 3, but only with 2 I had a convergence. With the other options the calculations never stop (I changed maxscl to 3000 to try). Am I making a mistake o fogetting to add another important parameter for thes calculations?
Thanks in advance for any help.
This are my atoms part input
atoms
2 : nspecies
'specie1.in' : spfname
2 : natoms
0.500 0.000 0.500 -0.10 0.00 0.00 : atposl, bfcmt
0.000 0.500 0.500 0.10 0.00 0.00
'specie2.in'
2
0.000 0.000 0.000 0.10 0.00 0.00
0.500 0.500 0.000 -0.10 0.00 0.00
Javier
Hi Javier!
How do you want to treat the magnetism: collinear or non-collinear? For the collinear magnetism you need to specify the z-componet of bfcmt (not x as in your example).
Anton.
Hi Anton, I need a collinear antiferromagnetism in the x direction, that is why I put it in that direction.
Any way, if I change the x by the z axis, wouldn't be the same?
Javier
Javier:
swap x and z. In collinear magnitism the choice of axis, for which the projection of spin-moment is known, is arbitrary. In the code this axes is parallel to Z.
A.
By the way, in a second stage, I would like to make a fixed spin but not collinear. How should I put specify the directions?
Thanks a lot for the help and the fast they are...
Javier