ABINIT Discussion Forums

Hi mina. For spin-orbit calculation, I use normal bandstructure command plus these new ones: ndtset=3 instead ndtset=2. and iscf2 -2 iscf3 -2 getden2 -1 getden3 -2 I also use from these command for calculation of bandstructure: kptopt2 .. kptopt3 the same nband2 .. nband3 twice ndivsm2 .. ndivsm3 th...

Hi every body
How can I do my calculation in ambient condition?Are there variables for tempreture and pressure?
Thanks alot.

Hello I calculate the optical properties of SrS compound.I have two question: 1. In the loss function, there are several picks. I want determine plasma frequensy. Does only the highest pick show position of plasma freqeuncy and other picks show transition energies? can we tell the other picks are pl...

Hi I try to do "optic" calculations but I have no enough memory to do sixth dataset corresponding to tutorial in one run. So i used 5 seprate runs instead one. 1. In the first run, the input include two first datasets that are in tutorial.Then i renamed "...-optic_1o_DS1_DEN" to ...

Hi I try to do "optic" calculations but I have no enough memory to do sixth dataset corresponding to tutorial in one run. So i used 5 seprate runs instead one. 1. In the first run, the input include two first datasets that are in tutorial.Then i renamed "...-optic_1o_DS1_DEN" to ...

dear gabriel.antonius thanks.

Thank you very much dear jbeuken .

Dear jbeuken First thank's for your regard. I realy copied the t_kpt+spin.files in bin and get the error that mentiond in the previous mail. I do your instruction exactly but again get same error "CreateProcess failed, error 740 unable to start the local smpd manager". I should use exactly...

Hi dear gabriel.antonius
I'm sorry be late. Thank you for your reply. It was realy helpful .
Are you mean, there are some eignfunctions of crystall that aren't included in sphere around atoms so it's wave vectore isn't calculated in pdos correspondingly?

Hi maybe i misexplain my problem. Hi I use v.6.6.3 abinit with windows7. Abinit run well in sequential. For parallel i have a question. I use the "bin\smpd -install" command as determined in readme. A new window open for 2-3 second and then close. this windows have three line be appeared: ...

Hi I use v.6.6.3 abinit with windows7. Abinit run well in sequential. For parallel i have a question. I use the "bin\smpd -install" command as determined in readme. A new window open for 2-3 second and then close. this windows have three line: 1. stopping MPICH2 process Manager, Argonne Na...

Hi again.
Just two question .1- Why the sum of PDos isn't equal to total Dos?
2-The PDos is Projected Dos but what is partial Dos?
Thanks again.

Hi
Ok. Thank you very much.

Hi I have a basic question about integrated dos. I have a semiconductor, so the level above fermi level should be empty. well, which one is the meaning of integrated dos? 1. the number of electrons in unit cell? or 2. the number of states (occupied and unoccupied) in unit cell? if the first is corre...

Hi
Yes. It now running.Thanks very much .

Hello
Thanks very much. It now work and log file appeare in output. In fact my wrong was that i didn't keep space accurately.
Thanks.

Hi I want calculate band structure with and without spin-orbit for my compound. Should i use for each kpoint a seprate calculation? I ask this question becuse when i add the nspinor=2, istwfk=1 and intxc=1 to ordinary input bandstructure(it has 40 kpoint in diffrent direction) code stop and this err...

Dear
The two command ''abinit < ab.files >'' and ''abinit < ab.files >& log'' don't work.I use this command ''abinit < ab.files '' to perform code.
thanks.

Hi
I use the v.6.6.3 of abinit installed on windows and use the abinit<ab.files command to run the code. when i use abinit<ab.files&log command, cod runs as well but no log file appears in the output.
What's wrong?
thanks.

Hi To find the atomic configuration Sr([Ar] 4s2 4p6 5s2) in norm conserving psp. , I do this: 1- Is it correct? I set one Sr atom in a bcc unit cell with big acell to avoid interaction to another atoms and change the atomic orbitals and then get partial DOS.In yhe output I get DOS of the 4s 4p and 4...

Hi dear users.
Is it possible to calculate other optical constants, such as refractive
index n(ω), absorption coefficient α(ω), reflectivity
R(ω) and electron energy-loss spectrum L(ω) by abinit?
I find calculation of ε1(ω) and ε2(ω) in lesson_optic but no information about other constants.
Thankful.

Hi dear users.
Is it possible to calculate other optical constants, such as refractive
index n(ω), absorption coefficient α(ω), reflectivity
R(ω) and electron energy-loss spectrum L(ω) by abinit?
I find calculation of ε1(ω) and ε2(ω) in lesson_optic but no information about other constants.
Thankful.

Dear professor I get these PAW datas for abinit from USppPAW table but i yet can't determine orbitals and occupation numbers of them are used for valence states. please guide me. 016-S-gpbe-n-campos-mod/ S_ps.abinit.paw : sulfur - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abi...

Hi Dear Alain jbeuken.
you are right. I do the steps in README files more accurate and now this version work correctly .
thankful.

Hi I have similar problem(program terminates after 2-3 seconds) when try use 6.6.3 and 6.6.2 versions of abinit for windows 7: 1.I first extract [url]''abinit-6.6.3_i686_cygwin_gnu4.5.zip''[/url] 2.Then go to '' bin'' and execute '' abinit.exe''. 3.Then i enter the name of my input file and output a...