Re: [SIESTA-L] PAO basis of Sm and Te
Dr. Andrei Postnikov, Many thanks for sharing valuable information with us. Regards, Nidhi [EMAIL PROTECTED] wrote: Sir, As per your instructions to include 5d in the basis of Te Nidhi: who ever gave you instructions to include 5d in the basis of Te? The previous discussion was about Sm5d, which you now included. As for d-states of Te - there might be a good reason to include some if you find it necessary; but these must be semicore 4d states (in which case, also taken as valence ones in the generation of pseudopotential). Te5d are too far away and not bound, as SIESTA correctly informs you: SPLIT: Basis orbitals for state 5d SPLIT: ERROR Orbital with angular momentum L= 2 not bound in the atom Note that you'd probably need Te4d (if at all) only in order to get good elastic properties, otherwise the basis with Te 5s+5p (add polarization orbitals on Te5p!) could be quite good. Best regards Andrei Postnikov When I define the PAO basis as Sm 4 # Label, l-shells n=6 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 0.000 0.000 1.000 1.000 n=6 1 2 0.000 0.000 1.000 1.000 n=5 2 2 0.000 0.000 1.000 1.000 n=4 3 2 0.000 0.000 1.000 1.000 Te 3# Species label, number of l-shells n=5 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 0.000 0.000 1.000 1.000 n=5 1 2 # n, l, Nzeta 0.000 0.000 1.000 1.000 n=5 2 2 0.000 0.000 1.000 1.000 it displayed the following error for Te SPLIT: Orbitals with angular momentum L= 2 SPLIT: Basis orbitals for state 5d SPLIT: ERROR Orbital with angular momentum L= 2 not bound in the atom SPLIT: ERROR a cut off radius must be explicitely given Stopping Program from Node:0 But when I remove the 5d in the basis of Te it ran successfully. Please guide me how can I define 5d in the basis of Te. Regards and thanks, Nidhi - Best Jokes, Best Friends, Best Food. Get all this and more on Best of Yahoo! Groups.
Re: [SIESTA-L] PAO basis of Sm and Te
Sir, As per your instructions to include 5d in the basis of Te When I define the PAO basis as Sm 4 # Label, l-shells n=6 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 0.000 0.000 1.000 1.000 n=6 1 2 0.000 0.000 1.000 1.000 n=5 2 2 0.000 0.000 1.000 1.000 n=4 3 2 0.000 0.000 1.000 1.000 Te 3# Species label, number of l-shells n=5 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 0.000 0.000 1.000 1.000 n=5 1 2 # n, l, Nzeta 0.000 0.000 1.000 1.000 n=5 2 2 0.000 0.000 1.000 1.000 it displayed the following error for Te SPLIT: Orbitals with angular momentum L= 2 SPLIT: Basis orbitals for state 5d SPLIT: ERROR Orbital with angular momentum L= 2 not bound in the atom SPLIT: ERROR a cut off radius must be explicitely given Stopping Program from Node:0 But when I remove the 5d in the basis of Te it ran successfully. Please guide me how can I define 5d in the basis of Te. Regards and thanks, Nidhi [EMAIL PROTECTED] wrote: Hi, I have made the changes according to u and defined the pseudo of Sm as Hi - If u refers to me, mind that I never advised you on the pseudo radii for Sm... I only meant that inclusing 4f is technically no error - but it will probably lead to physically wrong results. Whatever... Regarding your problems with calculations which sometimes stop at an error in basis block, sometimes not: you should carefully read the SIESTA doc file about the syntaxis of the basis block. Namely: but when I define the PAO basis like %block PAO.Basis Sm 2 # Label, l-shells n=6 0 2 P 1 # n, l, Nzeta, Polarization,NzetaPol 0.000 0.000 1.000 1.000 n=6 1 2 0.000 0.000 1.000 1.000 n=5 2 2 0.000 0.000 1.000 1.000 n=4 3 2 0.000 0.000 1.000 1.000 - yes, it fails, because you declared 2 l-shells (1st line of the Sm block) but in the following you pass the info for 4 l-shells. I thought we were already past this problem... Again I mabe the changes in PAO basis as %block PAO.Basis Sm 2 # Label, l-shells n=6 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 0.000 0.000 1.000 1.000 n=4 3 2 0.000 0.000 1.000 1.000 Te 2# Species label, number of l-shells n=5 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 0.000 0.000 1.000 1.000 n=5 1 2 # n, l, Nzeta 0.000 0.000 1.000 1.000 %endblock PAO.Basis then the program run successfully but lattice parameter and band gap is far from our expt values. Now this is formally correct (number of l-shells declared equals number of l-shells passed), but the basis (at least for Sm) is not complete enough - you'd need 5d in the basis. And after you do this, do not expect to get band structure right, because 4f states will most probably be at a wrong energy... Good luck Andrei Postnikov - Get the freedom to save as many mails as you wish. Click here to know how.
Re: [SIESTA-L] PAO basis of Sm and Te
Sir, As per your instructions to include 5d in the basis of Te Nidhi: who ever gave you instructions to include 5d in the basis of Te? The previous discussion was about Sm5d, which you now included. As for d-states of Te - there might be a good reason to include some if you find it necessary; but these must be semicore 4d states (in which case, also taken as valence ones in the generation of pseudopotential). Te5d are too far away and not bound, as SIESTA correctly informs you: SPLIT: Basis orbitals for state 5d SPLIT: ERROR Orbital with angular momentum L= 2 not bound in the atom Note that you'd probably need Te4d (if at all) only in order to get good elastic properties, otherwise the basis with Te 5s+5p (add polarization orbitals on Te5p!) could be quite good. Best regards Andrei Postnikov When I define the PAO basis as Sm 4 # Label, l-shells n=6 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 0.000 0.000 1.000 1.000 n=6 1 2 0.000 0.000 1.000 1.000 n=5 2 2 0.000 0.000 1.000 1.000 n=4 3 2 0.000 0.000 1.000 1.000 Te 3# Species label, number of l-shells n=5 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 0.000 0.000 1.000 1.000 n=5 1 2 # n, l, Nzeta 0.000 0.000 1.000 1.000 n=5 2 2 0.000 0.000 1.000 1.000 it displayed the following error for Te SPLIT: Orbitals with angular momentum L= 2 SPLIT: Basis orbitals for state 5d SPLIT: ERROR Orbital with angular momentum L= 2 not bound in the atom SPLIT: ERROR a cut off radius must be explicitely given Stopping Program from Node:0 But when I remove the 5d in the basis of Te it ran successfully. Please guide me how can I define 5d in the basis of Te. Regards and thanks, Nidhi
