ABINIT Discussion Forums

Dear amadon
I was wondering if you look at my other problem thet is called "Density of state" in this forum,
thanks a lot for your sincerely attention

best regards,
fariba

Dear Mohan ixc=11 is for GGA but you used lda and paw psudopotential !! paw needs its own variables in input file. but you can use GGA psudopotentials and be carefull that the value of ixc in your input file must be equal to pspxc in Pseudopotential(Psp file) so check it first! you can find the Psp ...

Hi Have a good time! I want to calculate the magnetization and DOS of graphene layer with a defect,but I get an error , which wants me to give the " atomic density file ";I downloaded and used it, but again an error happened :" calculation expect a density file of abinit v6.0.4 "...

Hi Have a good time! I want to calculate the magnetization and DOS of graphene layer with a defect,but I get an error , which wants me to give the " atomic density file ";I downloaded and used it, but again an error happened :" calculation expect a density file of abinit v6.0.4 "...

Hi I want to run a ground state calculation for a system that I don't know it is ferro or antiferromagnetic, I ran the ferro case but I can't run the antiferro case .I change the input file alot but it didn't work. The error is : chkinp: ERROR - When nsppol==1 and nspden==2, at least one of the symm...

Hi Alain
Thank you for your sincerely attention.

best regards
fariba

Hi
In FHI pseudopotentials it is written that "from fhi code" .!What does it mean? It is readable for abinit?
best regards
fariba

Hi Joe first : If you have large number of atoms , you shouldn't use large kpoints. it makes your job so slow or stops it. 2nd : The code will repeat your supercell in 3 direction,so set 2 lengths of supercell(not lie in central axis of nanotube) much larger than it is, and let the other real. be lu...

Dear David
thanks a lot.It is working now!!!!! I just corrected the ngkpt! that you said !!
thank you!! I didn't pay attention to it.
I never forget you.I wish the bests for you!! Thank you......

best regards
fariba

Hello I specified natfix as well, (natfix=96) and I got these : WARNING - These should obey zval-nelect_occ=charge to better than 0.10E-10 Action : check input file for occ,wtk, and charge. Note that wtk is NOT automatically normalized when occopt=2, but IS automatically normalized otherwise. memana...

Hi thanks a lot for your sincerely attention! yes,I let the two last atoms to fix but in this way: iatfix 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68...

Hi
I want to relax 2 of 98 atoms, so I should fix 96 atoms.
I have tested every way but It didn't work :
iatfix 96*1
or
iatfix 1 2 3 4 5 6 7 ......
now I'm confused and was wondering if someone can tell me
how I can fix 96 atom?!

best regards
fariba

Hi
I want to relax just some atoms of the graphene layer,but I don't know how I can determine them in "Xcart" part;
I know in VASP package they are determined with "F F T" or "T T T",....
Is there any thing same in abinit?

tnx

Hi
I have the same problem in relaxation & I know that relaxation's input variables are much more than "optcell" so I was wondering if you introduce some examples to me.
tnx
fariba

Hi
I have the same problem in relaxation & I know that relaxation's input variables are much more than "optcell" so I was wondering if you introduce some examples to me.

tnx