Dear sir , I have done the non spin polarized calculations and compared the total energy value with the spin polarized case.
Non spin polarized case: Fe2VA94Si06_NM_SCF.scf::ENE : ********** TOTAL ENERGY IN Ry = -119704.65438816 Spin polarized case: Fe2VA94Si06_SP_SCF.scf::ENE : ********** TOTAL ENERGY IN Ry = -119704.65580990 So, what one can infer from the almost similar values of energy in both spin polarized and Non spin polarized case....? Looking forward to your comments regards, venkatesh. ---------- Forwarded message ---------- From: venkatesh chandragiri <venkyphysicsi...@gmail.com> Date: Thu, Aug 15, 2013 at 10:57 PM Subject: need clarification on changes in spin magnetic moment in cell after SCF run To: wien@zeus.theochem.tuwien.ac.at Dear Sir, I did the calculations on 225 space group compounds as regular methodology in Wien2k such as running volume optimization and Force minimization before going to the final SCF. I have few doubts on the results that i have obtain as written below 1. I found that total magnetic moment of my structure is 0 uB (Bohr magnetron) which is predicted for my case. But, whenever working with run scf by taking Force optimized case.struct file, i got increased total magnetic moment to -0.00168 uB. So, why this increase in magnetic moment happens, Is there ant correction to be done..? 2. As i already done scf calculations while doing Force minimization, can i use this case.scf file for my further property estimations like..DOS, magnetic moment, band structure and optical properties...etc.....? (Because this struct file have total magnetic moment same as predicted). 3. I have got negative total magnetic moments for some structures, Is that means these structures have anti ferromagnetic ground state..? looking forward to your responses. thanks in advance regards, Ch. Venkatesh,
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