[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 Wang, This kind of problem has been discussed many times on the list, maybe with different atoms. Mulliken population analysis is highly dependent on the basis set and indeed there have been cases of electron transfer, as given by Mulliken analyses, in the wrong sense for very simple systems. If I'm not mistaken (please check the list archives), it was water with a DZP nand DZ basis set: DZP would give an incorrect charge transfer. For this kind of problem, the safest methods would be Bader or Hirshfeld analysis of atomic charges. Unfortunately, so far it's a bit complicated to perform it using siesta results... Marcos Vous avez écrit / You have written / Lei ha scritto / Você escreveu... zhiyong wang 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
Re: [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: Dear Zhiyong Wang, in your example the Boron and Hydrogen do nominally suck the electrons off carbon. A priori it is not necessarily wrong because depends quite strongly on what are the basis functions on these and that atoms. These numbers do not have any big meaning anyway. If you have a way to judge something on the electronic structure (position of bands etc.) it could be more useful to decide whether the result is OK. If you are interested in the spacial charge distribution, you can make a plot of three-dimensional RHO (or, of individual orbitals) which might be less basis-dependent. Best regards Andrei Postnikov
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] Mulliken population
Thank you very much, Wolfgang. You surely noticed that, despite the inversion of charge transfer, the absolute values you have obtained are in the same order... []s, Roberto 2005/7/20, Wolfgang Voegeli [EMAIL PROTECTED]: Dear Roberto, It seems to depend very much on the basis set you use. When I use the DZP basis set and corresponding pseudopotentials from the Siesta website (Sitm2distrib.Sidzp.basis and Ctm2lda.CDZPshort.basis), for 3C-SiC I get a charge transfer of 0.545 electrons from Si to C, as one would expect. On the other hand, with a DZP basis set created automatically by Siesta, I get a result similiar to yours, a charge transfer of 0.516 electrons from C to Si. Recently, there was an email that reported the same problem for a water molecule. Yours, Wolfgang On Wednesday 20 July 2005 09:51, Roberto wrote: Dear all: I have performed calculations for a silicon carbide (SiC) material. Analysis of Mulliken population revealed a charge transfer from C to Si of about 0.45|e| (well, I believe so). For instance: Species: C Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 3.582 0.092 0.797 0.217 0.160 0.660 0.619 0.665 0.319 0.007 0.015 0.011 0.009 0.010 3 3.582 0.092 0.797 0.660 0.160 0.217 0.319 0.665 0.619 ... Species: Si Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 2 4.420 0.769 0.411 0.582 0.450 0.561 0.269 0.386 0.139 0.116 0.261 0.206 0.144 0.125 4 4.420 0.769 0.411 0.561 0.450 0.582 0.139 0.386 0.269 0.116 0.144 0.206 0.261 0.125 But, of course, I was expecting a charge transfer from Si to C. What may be wrong? []s, Roberto
Re: [SIESTA-L] Mulliken population
Dear Roberto, It seems to depend very much on the basis set you use. When I use the DZP basis set and corresponding pseudopotentials from the Siesta website (Sitm2distrib.Sidzp.basis and Ctm2lda.CDZPshort.basis), for 3C-SiC I get a charge transfer of 0.545 electrons from Si to C, as one would expect. On the other hand, with a DZP basis set created automatically by Siesta, I get a result similiar to yours, a charge transfer of 0.516 electrons from C to Si. Recently, there was an email that reported the same problem for a water molecule. Yours, Wolfgang On Wednesday 20 July 2005 09:51, Roberto wrote: Dear all: I have performed calculations for a silicon carbide (SiC) material. Analysis of Mulliken population revealed a charge transfer from C to Si of about 0.45|e| (well, I believe so). For instance: Species: C Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 3.582 0.092 0.797 0.217 0.160 0.660 0.619 0.665 0.319 0.007 0.015 0.011 0.009 0.010 3 3.582 0.092 0.797 0.660 0.160 0.217 0.319 0.665 0.619 ... Species: Si Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 2 4.420 0.769 0.411 0.582 0.450 0.561 0.269 0.386 0.139 0.116 0.261 0.206 0.144 0.125 4 4.420 0.769 0.411 0.561 0.450 0.582 0.139 0.386 0.269 0.116 0.144 0.206 0.261 0.125 But, of course, I was expecting a charge transfer from Si to C. What may be wrong? []s, Roberto
Re: [SIESTA-L] Mulliken population
Dear Siesta users, I have performed calculations for a silicon carbide (SiC) material. Analysis of Mulliken population revealed a charge transfer from C to Si of about 0.45|e| (well, I believe so). For instance: But, of course, I was expecting a charge transfer from Si to C. What may be wrong? I have the same experience. I assume you used DZP basis. The Mulliken-charge is very dependent on the applied basis set. I think that the simple Mulliken-population analysis should not be used for basis sets which involve diffuse orbitals. The reason could be in the definition of the Mulliken charge which divides the overlap part equally between the atoms in the bond. I think if it is possible to plot the charge density around the atoms then you should see higher density around C-atoms and lower density around Si-atoms as you expected. Try to use smaller basis set and look at the trend. Yours, Adam Gali --- Dr. Gali ÁdámAdam Gali, PhD Budapesti Mûszaki és Department of Atomic Physics, Gazdaságtudományi Egyetem, Budapest University of Technology and Atomfizika Tanszék Economics Budapest, Budafoki út 8., Budafoki út 8., H-, Budapest, Hungary telefon: 463-1580telephone: [36]-(1)-463-1580 fax: 463-4357fax: [36]-(1)-463-4357 e-mail: [EMAIL PROTECTED] ---
[SIESTA-L] Mulliken population
Dear all: I have performed calculations for a silicon carbide (SiC) material. Analysis of Mulliken population revealed a charge transfer from C to Si of about 0.45|e| (well, I believe so). For instance: Species: C Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 1 3.582 0.092 0.797 0.217 0.160 0.660 0.619 0.665 0.319 0.007 0.015 0.011 0.009 0.010 3 3.582 0.092 0.797 0.660 0.160 0.217 0.319 0.665 0.619 ... Species: Si Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 2 4.420 0.769 0.411 0.582 0.450 0.561 0.269 0.386 0.139 0.116 0.261 0.206 0.144 0.125 4 4.420 0.769 0.411 0.561 0.450 0.582 0.139 0.386 0.269 0.116 0.144 0.206 0.261 0.125 But, of course, I was expecting a charge transfer from Si to C. What may be wrong? []s, Roberto
