Dear all siesta users :
I have computed a model using siesta,but I find that the DOS is not
in accordance with the band structure,perhaps because of my error input
file,I paste my input file in attached file ,can you help me?thank you very
much in advance!
sincerely
zhiyong
Dear pablo:
Thank you very much for your reply,and I will have a try.I hope that it
will help me.
sincerely
zhiyong
Dear all siesta users:
I have calculated the mulliken population using siesta ,but I don't
know how to analyze the population?can you help me?how to transfer about the
charge of carbon atom ?the result is as follows:
siesta: Mulliken populations before mixing
mulliken: Atomic and Orbital
Dear all users :
I have got the result about mulliken population by SIESTA,but I don't
know if it is a wrong result,please help me ,the mulliken population of
boron atom is 3.826and 3.624,I think that the mulliken population of boron
atom should be less than 3, my result as follows:I am
Dear Andrei Postnikov:
Thank you very much for your reply,and I will follow your
advices to deal with my question,if I have another question ,and I will ask
you for help.thank you very much again.
sincerely
zhiyong wang
Dear Marcos:
Thank you very much for your reply,and I will look for other methods
to deal with it.
sincerely
zhiyong wang
Dear Oleksandr Voznyy:
Can I ask you a question ?,When I have set WriteMullikenPop 1
and MullikenInSCF T in my computation job,I get the Qatom of
boron is 3.826,is it wrong?the system is graphene nanoribbon,I set DZP basis
set .I am looking forward to your reply,thank you
Dear all users:
I have got the DRHO file by taking account into spin polarize,and I
have got the picture of DRHO by using XCRYSDEN(spin 1;spin -1),can you tell
me what is the real meaning of DRHO?can I think for one spin density minus
another spin density?please give me some advices.thank
Dear all users:
I have got the mulliken by siesta ,and I want to know how to deal
with it,can I only analyze it from orbital populations?And what software
can deal with it ?thank you for your any reply.
I am looking forward to your reply.
sincerely yours
zhiyong
Dear all users:
I would like to do some researches about the optical property
,when I haven't set the SpinPolarized,I can get the filename.EPSIMG,and I
can transform the .EPSIMG file to some output
files(adsorption,refraction,and so on) wiht the command 'input'and
'optical',but when
Dear haiping:
Thank you very much for reply,yes,I have clicked the Tools,and it
display some windows,I have also set some pamameters,but ,after I have
submitted ,It also have no changes !
Dear Andrei:
Thank you very much for reply,and I will try it.
thank you for your advice!and I will try to think about these factors!
Dear Eduardo:
Thank you for your reply,perhaps I mix the compiler in the two
computers, can I make some changes to make the output files compatible
between the computers?and I will try others ways to deal with the
output,thank you again!
zhiyong
hi,all siesta users:
I have compiled the plrho in my computer,and it works well with the
results which have computed with my computer,but when I use the plrho to
deal with the results which come from another computer,I cannot get
anything except for the following error:
At line 72
hi
all siesta users,I have comipled the eig2dos.f with f95 ,the order is :
f95 eig2dos.f -o eig2dos and I get the 'eig2dos',but when I use the
'eig2dos' to convert the file.EIG,I cannot get the result except for :
At line 54 of file eig2dos.f
Fortran runtime error: Bad integer for
Dear Javad:
I don't add these numbers to my .EIG file.and I try it again ,so I
succeed in getting the postscript file .and I can use it to plot my DOS
now,thank you very much !
sincerely
zhiyong
Dear Javad:
I have a problem about the computing of optical property,if I set some
parameters about the optical property,and I will get some output
files,ie,absorp_index.out absorp_coef conductivity.out et al,but I don't get
more information about these output files,whether I have to deal
thank you all the same,if I have some problem about compiling,and I will ask
you for help,thank you again!
Dear s.auluck:
Thank you for your advices,now I have compiled the plrho
successfully.and I can plot the file.RHO with plrho,the display as follows:
plrho: cell =
37.7941590.000.00
0.00 18.5949120.00
0.000.00 37.794159
plrho: mesh
oh,thank you for reply,and I will try it ,I hope it will succeed
hi,I have tried many times but now I can't compile the PGPLOT,Because I used
a ifort compiler to compile the SIESTA,but in PGPLOT,I cannot find the
ifort_gcc! I have also tried to use f95_gcc to compile the PGPLOT,but I
came across another mistake: can't open module file:
f90_unix_env.mod! can
Dear all users:
I now came across a question,I am interested in the graphene ,and I
would like to investigate it,but now I don't know how to set the lattice
vectors of the 31 graphene to build the supercell! I paste the model in the
accessory .anyone can help me?thank you in advance!
Dear all siesta users:
I now come across a question that the band structure of graphene
appear flat near the fermi energy level.I use the siesta-2.0,I don't know
whether my BandLines is wrong.please give me some advices,thank you very
much.
I am looking forward to your reply !
hello,all siesta users:
I am a new user of siesta ,so I came across many difficulties
when I used the siesta ,now I have a plan to compute the band structure of
graphene ,but I don't know how to set the high symmetry K points of BZ,for
example
%block BandLines
1 0.000 0.000 0.000
25 matches
Mail list logo
