Re: [SIESTA-L] Au 6s pseudopotential
I believe that if you need some meaningful results, you should include both the semicore states and nonlinear core correction. As they are related to different things, you cannot just substitute one for the other. Well, you can, of course, but I doubt that it will do you any good. 2006/11/16, Marcos Verissimo Alves <[EMAIL PROTECTED]>: I didn't come to my office yesterday, so I am entering this discussion a bit late. Shouldn't it be possible to treat semicore states by including nonlinear core corrections as well? I know that it can be done for Pb, for example, in which you have to include 5d states as well (although I have not particularly succeeded at it, I know other siesta users - maybe Marivi Fernandez, but I am not sure - have). Is there any reason not to try nlcc instead of this "drastic measure" (to say so, since it can increase the computational burden a lot)? Marcos > You have to include the Au semicore states into your calculation if you > want > to get some meaningful results. It is useless to do calculations for the 6s > only, as 5d electrons also participate in the bonding and cannot be treated > as core (which is what you're trying to do). > > 2006/11/15, Haiying He <[EMAIL PROTECTED]>: >> >> Dear siesta users, >> >> I am working on a system including a large number of Au atoms (in bulk >> configuration). Does anyone have an Au pseudopotential with only 6s >> electron in the valence? >> >> I have tried with tm2 (improved Troullier-Martins), but without success >> so >> far. I cannot get a pseudopotential reproducing the equilibrium lattice >> constant of Au bulk. The total energy of the Au bulk continued to >> decrease >> far below the experimental equilibrium lattice constant. I noticed the >> generated pseudopotential is too "attractive", but I don't know how to >> overcome this. Any suggestion will also be greatly appreciated. >> >> Thanks in advance. >> >> Best regards >> >> Haiying >> >> >> >> >> >> >> -- >> >> >> Haiying He >> Department of Physics >> Michigan Technological University >> Houghton, MI 49931 >> > -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Condensed Matter and Statistical Physics Sector International Centre for Theoretical Physics Trieste, Italy I have become so addicted to vi that I try to exit OpenOffice by typing :wq!
Re: [SIESTA-L] Au 6s pseudopotential
I didn't come to my office yesterday, so I am entering this discussion a bit late. Shouldn't it be possible to treat semicore states by including nonlinear core corrections as well? I know that it can be done for Pb, for example, in which you have to include 5d states as well (although I have not particularly succeeded at it, I know other siesta users - maybe Marivi Fernandez, but I am not sure - have). Is there any reason not to try nlcc instead of this "drastic measure" (to say so, since it can increase the computational burden a lot)? Marcos > You have to include the Au semicore states into your calculation if you > want > to get some meaningful results. It is useless to do calculations for the 6s > only, as 5d electrons also participate in the bonding and cannot be treated > as core (which is what you're trying to do). > > 2006/11/15, Haiying He <[EMAIL PROTECTED]>: >> >> Dear siesta users, >> >> I am working on a system including a large number of Au atoms (in bulk >> configuration). Does anyone have an Au pseudopotential with only 6s >> electron in the valence? >> >> I have tried with tm2 (improved Troullier-Martins), but without success >> so >> far. I cannot get a pseudopotential reproducing the equilibrium lattice >> constant of Au bulk. The total energy of the Au bulk continued to >> decrease >> far below the experimental equilibrium lattice constant. I noticed the >> generated pseudopotential is too "attractive", but I don't know how to >> overcome this. Any suggestion will also be greatly appreciated. >> >> Thanks in advance. >> >> Best regards >> >> Haiying >> >> >> >> >> >> >> -- >> >> >> Haiying He >> Department of Physics >> Michigan Technological University >> Houghton, MI 49931 >> > -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Condensed Matter and Statistical Physics Sector International Centre for Theoretical Physics Trieste, Italy I have become so addicted to vi that I try to exit OpenOffice by typing :wq!
Re: [SIESTA-L] Au 6s pseudopotential
You have to include the Au semicore states into your calculation if you want to get some meaningful results. It is useless to do calculations for the 6s only, as 5d electrons also participate in the bonding and cannot be treated as core (which is what you're trying to do). 2006/11/15, Haiying He <[EMAIL PROTECTED]>: Dear siesta users, I am working on a system including a large number of Au atoms (in bulk configuration). Does anyone have an Au pseudopotential with only 6s electron in the valence? I have tried with tm2 (improved Troullier-Martins), but without success so far. I cannot get a pseudopotential reproducing the equilibrium lattice constant of Au bulk. The total energy of the Au bulk continued to decrease far below the experimental equilibrium lattice constant. I noticed the generated pseudopotential is too "attractive", but I don't know how to overcome this. Any suggestion will also be greatly appreciated. Thanks in advance. Best regards Haiying -- Haiying He Department of Physics Michigan Technological University Houghton, MI 49931
Re: [SIESTA-L] Au 6s pseudopotential
Dear Haiying, there was a discussion about Platinum pseudopotential on the mailing list. Since Platinum has atomic number 78 and Au is 79, you can probably treat them similarly. Mr. Javier Junquera gave the following file to generate LDA pseudopotential for Platinum. pe Platinum tm2 n=Pt c=car 0.0 0.0 0.0 0.0 0.0 0.0 124 60 1.00 0.00 61 0.00 0.00 52 9.00 0.00 53 0.00 0.00 2.35 2.50 1.24 2.35 0.0 1.7 As you can see, you can't treat only 6s electrons as valence. You have to include 5d electrons as well. Now, because including them, you have semicore states, then in order to run simulation you will have to include block Pao.Basis in your SIESTA input file. You can check this in SIESTA manual. Javier also gave a sample of a PAO.Basis block for Platinum %block PAO.Basis Pt 3 0.06506 n=6 0 2 E35.28484 6.29031 6.85818 5.34263 1.0 1.0 n=6 1 1 E10.02220 2.26448 7.56445 1.0 n=5 2 2 E30.91888 6.56288 7.13150 5.56464 1.0 1.0 %EndBlock PAO.Basis So, good starting point would be to use these data for Platinum and play a bit with numbers :). And don't forget to change line 52 9.00 0.00 into 52 10.00 0.00 in the file to generate pseudopotential. Hope this will help. Good luck. Bozidar
Re: [SIESTA-L] Au 6s pseudopotential
On nov 14, 2006, at 11:42 PM, Haiying He wrote: Dear Haiying, I don't have such a pseudo. My shortest convination of pseudo/basis set for gold is: %Block PAO.Basis Au 3 0.23116 n=6 0 2 E15.16639 3.56453 4.26384 1.58867 1.0 1.0 n=6 1 1 E12.99165 4.28424 4.96033 1.0 n=5 2 2 E11.34190 4.01987 4.89172 2.59723 1.0 1.0 %EndBlock PAO.Basis Aucarelnc ATM3 27-AUG-98 Troullier- Martins 6s 1.00r r= 2.32/6p 0.00r r= 2.32/5d10.00r r= 2.32/5f 0.00r r= 2.32 If you find a good pseudo with only the 6s in the valence please post it in the list. Regards, Eduardo Dear siesta users, I am working on a system including a large number of Au atoms (in bulk configuration). Does anyone have an Au pseudopotential with only 6s electron in the valence? I have tried with tm2 (improved Troullier-Martins), but without success so far. I cannot get a pseudopotential reproducing the equilibrium lattice constant of Au bulk. The total energy of the Au bulk continued to decrease far below the experimental equilibrium lattice constant. I noticed the generated pseudopotential is too "attractive", but I don't know how to overcome this. Any suggestion will also be greatly appreciated. Thanks in advance. Best regards Haiying -- Haiying He Department of Physics Michigan Technological University Houghton, MI 49931
[SIESTA-L] Au 6s pseudopotential
Dear siesta users, I am working on a system including a large number of Au atoms (in bulk configuration). Does anyone have an Au pseudopotential with only 6s electron in the valence? I have tried with tm2 (improved Troullier-Martins), but without success so far. I cannot get a pseudopotential reproducing the equilibrium lattice constant of Au bulk. The total energy of the Au bulk continued to decrease far below the experimental equilibrium lattice constant. I noticed the generated pseudopotential is too "attractive", but I don't know how to overcome this. Any suggestion will also be greatly appreciated. Thanks in advance. Best regards Haiying -- Haiying He Department of Physics Michigan Technological University Houghton, MI 49931
