The modified files
opmain.f (SRC_optic) and readop.f, read_diag.f, joint.f (SRC_joint) are attached. Regards On 05/04/2017 08:14 AM, Osama Yassin wrote:
Dear Prof Blaha Guten Morgen Thank you for your reply. Before I answer your questions I have just went back to Wien2k 14.2 and run non-spin polarized OPTIC+SOC. It gave me what I expect. I followed the same procedure as I did with Wien2k 16.1. Now I have doubt about how Wien2k 16.1 deals with non-spin polarized "optic"+soc calculation. It may be related to how joint behaves or something else!!. May you please test what I said. Below I answer your questions*:* ------------------------------------------------------------------------ I'd expect that a spin-polarized Au calculation converges to a zero moment solution, which should be identical to the non-spinpolarized one. Do the spin-polarized+so and non-spinpolarized+so calculations give the same DOS ?? My answer: I did not do DOS calculations because my intention is to reproduce the dielectric function of gold. I will check it. Did you allow for symmetry break in the spin-polarized SO calculation ?. Yes I did. What are the results for spin-polarized and non-spinpolarized calculations without SO ??. Both work well and gave me the value of the plasma frequency within the expected range for the case without soc. Best regards,, Am 03.05.2017 um 19:57 schrieb Osama Yassin:Dear colleagues With reference to my earlier post, which was concerned with the optical properties of gold with spin-orbit coupling, I have a query that I hope to find an answer for it. To calculate the dielectric properties of Gold (Au) I used spin polarized calculation and everything went fine. However, the non-spin polarized calculation did not give the same results as that of the spin polarized one. The later gives the expected values for the plasma frequency ~ 8.7 eV. My query what is wrong with the non-spin polarized Spin-orbit calculations when following the steps: 1. Generate the struct file with lattice constant 4.1011A (optimized) and space group No. 225 . 2- Set the Kmax to 9 and Gmax to 16. 3- Make dense k-mesh (31x31x31). 4- Initialize the spin orbit calculation and set Emax to 4.5 ry. 5- The inso is : WFFIL 4 0 0 llmax,ipr,kpot -10 1.5 Emin, Emax 0 0 1 h,k,l (direction of magnetization) 0 number of atoms with RLO 0 0 number of atoms without SO, atomnumbers Then the scf converged successfully. 6- When executing the OPTIC the following steps are followed 99999 1 number of k-points, first k-point -5.0 3.0 9999 Emin, Emax for matrix elements, NBvalMAX 1 number of choices (columns in *outmat): 2: hex ortetrag. case3 Re zz OFF ON/OFF writes MME to unit 4 and 1 9999 9999 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX 0.0000 0.00100 4.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd eV : output units eV / ryd / cm-1 6 : SWITCH 1 : NUMBER OF COLUMNS 0.02 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch6,7 -ONLY) then the switch set to 4. The results of the plasma frequency is 12.25 ev. Look forward to hearing from you... Yassin Sent from Outlook <http://aka.ms/weboutlook>Check out Outlook.com – free, personal email from Microsoft. <http://aka.ms/weboutlook> aka.ms Take your email anywhere you go when you add your free, personal, Outlook.com webmail to your Android, iPhone, or Windows mobile devices. Send and receive messages with mobile mail from Outlook.com_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wienWien -- A Mailing list for WIEN2k users <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> zeus.theochem.tuwien.ac.at A Mailing list for WIEN2k users. Please post questions, suggestions or comments about WIEN2k ONLY in this list. 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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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