[SIESTA-L] DOS is not in accordance with the band structure
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 33shimo.fdf Description: application/vnd.fdf
Re: [SIESTA-L] DOS is not in accordance with the band structure
Dear pablo: Thank you very much for your reply,and I will have a try.I hope that it will help me. sincerely zhiyong
[SIESTA-L] mulliken population
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 Populations: Species: C Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 3.907 0.310 0.630 0.485 0.752 0.047 0.504 0.237 0.818 0.031 0.035 0.003 0.007 0.047 2 3.936 0.397 0.569 0.390 0.645 0.404 0.552 0.262 0.541 0.051 0.042 0.005 0.031 0.049 3 3.907 0.310 0.630 0.487 0.752 0.047 0.503 0.237 0.818 0.031 0.035 0.003 0.007 0.048 4 3.907 0.310 0.630 0.485 0.752 0.047 0.504 0.238 0.818 0.031 0.035 0.003 0.007 0.048 5 3.937 0.396 0.569 0.389 0.645 0.404 0.552 0.262 0.541 0.051 0.042 0.005 0.031 0.049 6 3.907 0.310 0.630 0.487 0.752 0.047 0.503 0.238 0.818 0.031 0.035 0.003 0.007 0.048 7 3.967 0.422 0.563 0.423 0.668 0.416 0.534 0.241 0.538 0.048 0.033 0.004 0.030 0.047 8 3.935 0.396 0.569 0.388 0.646 0.405 0.552 0.261 0.540 0.051 0.042 0.005 0.031 0.049 9 3.996 0.417 0.565 0.424 0.678 0.431 0.536 0.251 0.531 0.047 0.031 0.004 0.032 0.048 10 3.967 0.422 0.563 0.426 0.668 0.413 0.532 0.241 0.540 0.048 0.033 0.004 0.030 0.047 11 3.992 0.418 0.565 0.426 0.678 0.426 0.534 0.249 0.534 0.047 0.033 0.004 0.032 0.048 12 3.997 0.417 0.565 0.425 0.677 0.431 0.536 0.251 0.532 0.048 0.031 0.004 0.032 0.048 13 3.967 0.422 0.563 0.423 0.668 0.415 0.534 0.241 0.538 0.048 0.033 0.004 0.030 0.047 14 3.935 0.396 0.569 0.388 0.646 0.405 0.552 0.262 0.540 0.051 0.042 0.005 0.031 0.049 15 3.996 0.417 0.565 0.424 0.677 0.431 0.536 0.251 0.531 0.047 0.031 0.004 0.032 0.048 16 3.967 0.422 0.563 0.426 0.668 0.413 0.532 0.241 0.540 0.048 0.033 0.004 0.030 0.047 17 3.992 0.418 0.565 0.426 0.678 0.426 0.534 0.249 0.534 0.047 0.033 0.004 0.032 0.048 18 3.997 0.417 0.565 0.425 0.677 0.431 0.536 0.251 0.532 0.047 0.031 0.004 0.032 0.048 19 3.995 0.417 0.565 0.423 0.679 0.429 0.536 0.251 0.531 0.047 0.032 0.004 0.032 0.048 20 3.992 0.418 0.565 0.425 0.678 0.427 0.534 0.249 0.533 0.047 0.033 0.004 0.032 0.048 21 3.998 0.417 0.565 0.426 0.679 0.427 0.535 0.252 0.533 0.048 0.032 0.004 0.032 0.048 22 3.995 0.417 0.565 0.426 0.679 0.426 0.534 0.251 0.533 0.047 0.032 0.004 0.032 0.048 23 3.991 0.418 0.565 0.427 0.678 0.425 0.533 0.250 0.533 0.047 0.033 0.004 0.032 0.048 24 3.995 0.417 0.565 0.423 0.679 0.429 0.536 0.251 0.531 0.047 0.032 0.004 0.032 0.048 25 3.992 0.418 0.565 0.425 0.678 0.427 0.534 0.249 0.533 0.047 0.033 0.004 0.032 0.048 26 3.998 0.417 0.565 0.426 0.679 0.427 0.535 0.251 0.533 0.048 0.032 0.004 0.032 0.048 27 3.995 0.417 0.565 0.426 0.679 0.426 0.534 0.251 0.533 0.047 0.032 0.004 0.032 0.048 28 3.991 0.418 0.565 0.427 0.678 0.425 0.533 0.249 0.533 0.047 0.033 0.004 0.032 0.048 29 3.996 0.417 0.565 0.424 0.679 0.427 0.536 0.251 0.533 0.048 0.032 0.004 0.032 0.048 30 3.996 0.418 0.565 0.424 0.678 0.431 0.537 0.251 0.531 0.048 0.032 0.004 0.032 0.048 31 3.991 0.418 0.564 0.425 0.678 0.426 0.534 0.249 0.532 0.047 0.033 0.004 0.032 0.048 32 3.970 0.422 0.563 0.428 0.669 0.412 0.532 0.242 0.540 0.048 0.033 0.004 0.030 0.047 33 3.997 0.417 0.565 0.426 0.677 0.429 0.536 0.251 0.532 0.048 0.032 0.004 0.032 0.048 34 3.996 0.417 0.565 0.424 0.679 0.427 0.535 0.251 0.533 0.048 0.032 0.004 0.032 0.048 35 3.996 0.418 0.565 0.424 0.678 0.431 0.536 0.251 0.531 0.048 0.032 0.004 0.032 0.048 36 3.991 0.418 0.564 0.425 0.678
[SIESTA-L] mulliken population?
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 looking forward to your reply!thank you very much in advance. mulliken: Atomic and Orbital Populations: Species: C Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 3.805 0.448 0.529 0.496 0.807 0.135 0.461 0.115 0.697 0.028 0.033 0.001 0.008 0.047 2 3.933 0.543 0.473 0.386 0.758 0.405 0.536 0.161 0.507 0.047 0.036 0.002 0.030 0.049 3 3.802 0.447 0.529 0.492 0.804 0.134 0.465 0.115 0.698 0.028 0.033 0.001 0.008 0.047 4 3.806 0.447 0.528 0.496 0.810 0.134 0.461 0.115 0.697 0.028 0.033 0.001 0.008 0.046 5 3.933 0.543 0.473 0.386 0.759 0.405 0.536 0.160 0.507 0.047 0.036 0.002 0.030 0.049 6 3.805 0.449 0.527 0.491 0.810 0.137 0.464 0.115 0.696 0.028 0.033 0.001 0.008 0.046 7 3.992 0.581 0.461 0.435 0.774 0.426 0.504 0.145 0.507 0.047 0.032 0.003 0.030 0.047 8 3.935 0.541 0.475 0.396 0.759 0.405 0.529 0.160 0.507 0.047 0.036 0.002 0.030 0.049 9 3.999 0.574 0.461 0.427 0.785 0.434 0.506 0.150 0.504 0.047 0.030 0.002 0.032 0.047 10 3.992 0.582 0.460 0.425 0.775 0.425 0.512 0.147 0.507 0.047 0.033 0.003 0.030 0.047 11 3.996 0.578 0.461 0.428 0.781 0.432 0.510 0.146 0.500 0.046 0.033 0.002 0.031 0.047 12 3.999 0.578 0.459 0.428 0.789 0.434 0.505 0.148 0.500 0.046 0.030 0.002 0.032 0.046 13 3.992 0.579 0.462 0.435 0.773 0.421 0.506 0.147 0.510 0.047 0.033 0.003 0.030 0.047 14 3.935 0.541 0.475 0.396 0.758 0.404 0.530 0.160 0.507 0.047 0.036 0.002 0.030 0.049 15 3.999 0.574 0.462 0.427 0.784 0.434 0.506 0.150 0.504 0.047 0.030 0.002 0.032 0.047 16 3.990 0.582 0.460 0.426 0.773 0.428 0.510 0.145 0.506 0.047 0.032 0.003 0.030 0.047 17 3.997 0.580 0.460 0.426 0.784 0.436 0.509 0.146 0.499 0.046 0.032 0.002 0.030 0.047 18 3.998 0.575 0.461 0.420 0.783 0.434 0.510 0.150 0.506 0.047 0.030 0.002 0.033 0.046 19 3.996 0.575 0.462 0.422 0.778 0.429 0.506 0.149 0.516 0.049 0.031 0.002 0.032 0.046 20 3.999 0.575 0.462 0.434 0.783 0.425 0.507 0.148 0.506 0.046 0.032 0.002 0.031 0.047 21 3.996 0.579 0.460 0.430 0.787 0.431 0.511 0.144 0.496 0.045 0.032 0.002 0.030 0.048 22 4.000 0.582 0.457 0.429 0.792 0.435 0.504 0.146 0.498 0.046 0.031 0.002 0.032 0.046 23 3.993 0.584 0.459 0.436 0.783 0.436 0.497 0.141 0.501 0.047 0.030 0.002 0.031 0.046 24 4.001 0.579 0.459 0.439 0.793 0.430 0.498 0.146 0.500 0.046 0.031 0.002 0.032 0.046 25 4.000 0.574 0.462 0.437 0.783 0.424 0.506 0.149 0.506 0.046 0.033 0.002 0.031 0.048 26 3.971 0.563 0.466 0.419 0.778 0.419 0.516 0.139 0.504 0.051 0.033 0.002 0.030 0.051 27 3.994 0.575 0.462 0.414 0.778 0.430 0.511 0.149 0.515 0.049 0.031 0.002 0.032 0.046 28 3.801 0.402 0.569 0.362 0.635 0.270 0.525 0.204 0.707 0.039 0.031 0.004 0.013 0.038 29 3.973 0.563 0.467 0.427 0.777 0.422 0.511 0.138 0.501 0.050 0.033 0.002 0.029 0.051 30 3.961 0.562 0.464 0.417 0.791 0.420 0.510 0.132 0.491 0.049 0.033 0.002 0.028 0.061 31 3.986 0.585 0.461 0.441 0.780 0.428 0.489 0.136 0.509 0.048 0.029 0.003 0.031 0.045 32 3.992 0.587 0.455 0.429 0.794 0.428 0.507 0.141 0.498 0.046 0.030 0.002 0.029 0.048 33 3.999 0.582 0.457 0.428 0.786 0.440 0.511 0.144 0.492 0.045 0.034 0.002 0.029 0.048 34 3.997 0.577 0.462 0.437 0.786 0.433 0.506 0.144 0.495 0.045 0.032 0.002 0.030 0.048 35 3.979 0.569 0.462 0.427 0.792 0.426 0.507 0.139 0.495
Re: [SIESTA-L] mulliken population?
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
Re: [SIESTA-L] mulliken population?
Dear Marcos: Thank you very much for your reply,and I will look for other methods to deal with it. sincerely zhiyong wang
Re: [SIESTA-L] about DRHO?
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 very much in advance. sincerely yours zhiyong
[SIESTA-L] about DRHO?
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 you very much for your reply. sincerely yours zhiyong
[SIESTA-L] question about mulliken: Atomic and Orbital Populations
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
[SIESTA-L] about the optical property calculating?
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 I set SpinPolarized T NonCollinearSpin F I can also get the filename.EPSIMG,but when I use the command 'input',I can't get what I want to only as follows: ## 0.00E+00 81.63479985 ## 2 ## 1.73127 ## 2.015499985 ## 0.00E+00 ## 0.00E+00 Fsum rule is not fulfilled by more than a 20% The dielectric function will be extended to higher energies by enforcing the Fsum rule This will increase the quality of the quantities calculated via the Kramers-Kroning relation anyone can help me?thank you in advance!I am looking forward to your reply. sincerely zhiyong
Re: [SIESTA-L] help about rho2xsf!!!
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 !
Re: [SIESTA-L] help about rho2xsf!!!
Dear Andrei: Thank you very much for reply,and I will try it.
Re: [SIESTA-L] the use of plrho!
thank you for your advice!and I will try to think about these factors!
Re: [SIESTA-L] the use of plrho!
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
[SIESTA-L] the use of plrho!
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 of file iorho.f Fortran runtime error: Invalid argument can you help me?thank you in advance!
[SIESTA-L] eig2dos error
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 item 1 in list input I don't know what is meaning about it ? can you help me? thank you in advance! I am looking forward to your reply!
Re: [SIESTA-L] eig2dos error
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
Re: [SIESTA-L] eig2dos error
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 with these by other softwares or formulaes?and can you help me? thank you in advance!
Re: [SIESTA-L] about the compiling of Plrho
thank you all the same,if I have some problem about compiling,and I will ask you for help,thank you again!
Re: [SIESTA-L] about the compiling of Plrho
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 = 18090 180
plrho: nspin = 1
plrho: f1min, f1max = 0.00E+00 0.323831E+00
plrho: color index range = 0 99
grays: color index range = 0 99
plrho: number of triangles = 198828
Type RETURN for next page:
I use the plrho.dat above is:
'33shimo' System label, used to name input files
'rho' Function(s) to plot ('rho'|'ldos'|'spin'|'vt'|'vh')
0.0 0.0 90.0 Euler rotation angles alpha, beta, gamma
4.e-2 Value of electron density (or LDOS) for isosurface
-0.2 +0.2 +1.0Saturation range for color function
'unformatted' Data format ('formatted'|'unformatted')
'/XWIN'Output option ('/XWIN'|'/PS'|'/CPS'|+more)
and I can get the image of file.RHO,but I'd like to get the postscript
format ,so I change the plrho.dat,and I set the Output option as
/PS,but I get nothing except for the following fault
plrho: cell =
37.7941590.000.00
0.00 18.5949120.00
0.000.00 37.794159
plrho: mesh = 18090 180
plrho: nspin = 1
plrho: f1min, f1max = 0.00E+00 0.323831E+00
plrho: color index range = 0 255
grays: color index range = 0 255
plrho: number of triangles = 198828
segmentation fault
can you help me?I hope I can get some advices from everyone who can help
me.thank you in advance ! I am looking forward to your reply
sincerely
zhiyong
Re: [SIESTA-L] about the compiling of Plrho
oh,thank you for reply,and I will try it ,I hope it will succeed
Re: [SIESTA-L] about the compiling of Plrho
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 you give me some advices? thank you very much. sincerely
[SIESTA-L] About the 31 (chiral) graphene
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! I am looking forward to your reply!thank you again. 30-10.xsd Description: Binary data
[SIESTA-L] question about the band structure
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 !
[SIESTA-L] the band structure of graphene
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 \Gamma #from gamma 50 0.500 0.500 0.000 M # 50 points from gamma to M 50 1.000 0.000 0.000 K #50 points from M to K 100 0.000 0.000 0.000 \Gamma # 100 points from K to gamma %endblock BandLines please tell me how to set the BandLines about graphene,thank you very much! sincerely I am looking forward to your reply!
