[Wien] (no subject)
Dear Dr. Xavier and wien users, Thank you for your kind concern to my problem. Sorry for the incomplete information. Let me complete my few queries and cases over which I am concerned to: (i) I am having one oxide compound with the presence of Pt atoms having 5d states. Because of this, I want to implement U. For the said case, we require case.indm and case.inorb as suggested in userguide. My edited case.indm file is as shown below -9. Emin cutoff energy 2 number of atoms for which density matrix is calculated 4 2 5 index of 1st atom, number of L's, L1 5 2 5 dtto for 2nd atom, repeat NATOM times 0 0 r-index, (l,s)index In this indm file (marked with red color), I could not understand how L's=1 and , L1=2 is taken in userguide. From the the userguide, L's corresponds to number of l-values for which the density matrix should be calculated and L1 is the l-values for which the density matrix should be calculated. For the case of Pt which is 5d atom it has l=2 and n=5 with d=5 sublevels. Hence I substituted as shown above. But, I did not understand whether L's must be 2 or 5. Similar is for the case of L1. And, what about the r-index. (ii) For case.inorb, below is the input value I tried to use 1 2 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 2 5 iatom nlorb, lorb 2 2 5 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.1471 0.036U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.1471 0.036U J As in case.indm, I have similar type of problem. As mentioned in userguide, nlorb; number of orbital moments for which exact exchange shall be calculated lorb: orbital numbers . Here, I could not differentiate between the number of orbital moments and orbital numbers. Does it mean the same or they are different. Could you kindly help to correct this two files. (iii) Can we fix the orbital moment of Pt. (iv) Can we set the minimum energy to more than 400 eV as the ground state energy of oxygen is approx. 400 eV. Thank you in advance M. P. Ghimire NIMS, Japan 2012/4/18 Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr ** It seems that your message is incomplete. However, I am surprized to see nlorb = 5! If you are interested in d orbitals, nlorb should be 2, and if it is f orbitals, nlorb should be 3. Best Regards Xavier On 04/18/2012 09:26 AM, Madhav Ghimire wrote: Dear wien2k users, I am facing some problems in putting the value of n nlorb and lorb as provided in userguide. -9. Emin cutoff energy 2 number of atoms for which density matrix is calculated 4 2 5 index of 1st atom, number of L's, L1 5 2 5 dtto for 2nd atom, repeat NATOM times 0 0 r-index, (l,s)index for -- M. P. Ghimire ___ Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- M. P. Ghimire -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120418/a88f4c06/attachment.htm
[Wien] (no subject)
or they are different. Could you kindly help to correct this two files. (iii) Can we fix the orbital moment of Pt. (iv) Can we set the minimum energy to more than 400 eV as the ground state energy of oxygen is approx. 400 eV. Thank you in advance M. P. Ghimire NIMS, Japan 2012/4/18 Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr It seems that your message is incomplete. However, I am surprized to see nlorb = 5! If you are interested in d orbitals, nlorb should be 2, and if it is f orbitals, nlorb should be 3. Best Regards Xavier On 04/18/2012 09:26 AM, Madhav Ghimire wrote: Dear wien2k users, I am facing some problems in putting the value of n nlorb and lorb as provided in userguide. -9. Emin cutoff energy 2 number of atoms for which density matrix is calculated 4 2 5 index of 1st atom, number of L's, L1 5 2 5 dtto for 2nd atom, repeat NATOM times 0 0 r-index, (l,s)index for -- M. P. Ghimire ___ Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- M. P. Ghimire ___ Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- M. P. Ghimire -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120418/a58bd9f9/attachment.htm
[Wien] (no subject)
Hello! i'm trying to use supercell in order to determine electronic structure for ternary alloy. When i have generated 2*2*1 supercell , i have noted that the new lattices parameters (a,b,c) are very large camparatively with the starting lattices parameters for exp: a=3.59 A? , with supercell, a will be 7.5A? Also i do the optimization BUT the value still large It's normal and correct what i have found , if not what's the problem??? can you help me please and thanks in advance -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120418/8aa721a1/attachment.htm
[Wien] (no subject)
You provide very poor information concerning your calculation. As a consequence it appears difficult to help you. I can simply say that if you have used a supercell 2a x 2b x c, then a' = 2a = 7.18 A? at the beginning. If after the geometry optimization you have obtained a' = 7.5 A?, it means that a' is overestimated by about 4.4%. We expect an overestimation of the cell parameters from GGA, and underestimation from LDA. I imagine that you have selected GGA for your geometry optimization. Concerning the experimental value a = 3.59 A?, i.e. a' = 2a = 7.18 A?, is it the dimension of the alloy or the dimension related to a pure phase (neglecting the impact of the substituent elements)? Regards Xavier On 04/18/2012 05:03 PM, ben amara imen wrote: Hello! i'm trying to use supercell in order to determine electronic structure for ternary alloy. When i have generated 2*2*1 supercell , i have noted that the new lattices parameters (a,b,c) are very large camparatively with the starting lattices parameters for exp: a=3.59 A? , with supercell, a will be 7.5A? Also i do the optimization BUT the value still large It's normal and correct what i have found , if not what's the problem??? can you help me please and thanks in advance ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120418/b408a51b/attachment.htm
[Wien] (no subject)
it has l=2 and n=5 with d=5 sublevels. Hence I substituted as shown above. But, I did not understand whether L's must be 2 or 5. Similar is for the case of L1. And, what about the r-index. (ii) For case.inorb, below is the input value I tried to use 1 2 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 2 5 iatom nlorb, lorb 2 2 5 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.1471 0.036U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.1471 0.036U J As in case.indm, I have similar type of problem. As mentioned in userguide, nlorb; number of orbital moments for which exact exchange shall be calculated lorb: orbital numbers . Here, I could not differentiate between the number of orbital moments and orbital numbers. Does it mean the same or they are different. Could you kindly help to correct this two files. (iii) Can we fix the orbital moment of Pt. (iv) Can we set the minimum energy to more than 400 eV as the ground state energy of oxygen is approx. 400 eV. Thank you in advance M. P. Ghimire NIMS, Japan 2012/4/18 Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr mailto:Xavier.Rocquefelte at cnrs-imn.fr It seems that your message is incomplete. However, I am surprized to see nlorb = 5! If you are interested in d orbitals, nlorb should be 2, and if it is f orbitals, nlorb should be 3. Best Regards Xavier On 04/18/2012 09:26 AM, Madhav Ghimire wrote: Dear wien2k users, I am facing some problems in putting the value of n nlorb and lorb as provided in userguide. -9. Emin cutoff energy 2 number of atoms for which density matrix is calculated 4 2 5 index of 1st atom, number of L's, L1 5 2 5 dtto for 2nd atom, repeat NATOM times 0 0 r-index, (l,s)index for -- M. P. Ghimire ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- M. P. Ghimire ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- M. P. Ghimire ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120418/4d3842cb/attachment-0001.htm
[Wien] Non-collinear spin structure
Dear Wien2k developers and users, My aim is to do a total energy calculation for a particular non-collinear spin arrangement including spin-orbit interaction. Can you please tell me how to input the initial non-collinear spin arrangement? Do I need to use Wienncm? Thank you. Hena Das -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120418/52636cf4/attachment.htm
[Wien] Non-collinear spin structure
Of course you need wienncm for this. Am 18.04.2012 21:16, schrieb Hena Das: Dear Wien2k developers and users, My aim is to do a total energy calculation for a particular non-collinear spin arrangement including spin-orbit interaction. Can you please tell me how to input the initial non-collinear spin arrangement? Do I need to use Wienncm? Thank you. Hena Das ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
