[Wien] Charge Convergence is not achieved
Dear wien2k users, We have done volume optimization of a structure having space group no. 225 (Fm3m) and 3 inequivalent atoms per unit cell. We have taken the least energy lattice parameters for spin polarized SCF calculations. However, the last calculation (spin polarized SCF) has not been converging at all. We have set the convergence criteria of charge to 0.0001and it reached up to 0.006. After that its is fluctuating sinusoidally at this value (even at around 400th iteration). We have also tried using the fallowing steps, such as 1. increasing the RmaxKmax value from 7 to 9 2. changing mixer values ranging from 0.01 to 0.3 (using MSEC mixing scheme...wien2k 10) 3. increasing the K-points from 1000 to 5000 but unfortunately we haven't got the desired convergence yet. Therefore, it is very helpful for us to have a suggestion for this problem. -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110706/17935ec3/attachment.htm
[Wien] Charge Convergence is not achieved
For just 3 atoms/cell (and metallid ??) 1000 or 5000 k are still not much. Better k-mesh should improve convergence. And sometimes you cannot reach (easily) arbitrary convergence. What about E-tot, ... ? Am 06.07.2011 07:48, schrieb Shamik Chakrabarti: Dear wien2k users, We have done volume optimization of a structure having space group no. 225 (Fm3m) and 3 inequivalent atoms per unit cell. We have taken the least energy lattice parameters for spin polarized SCF calculations. However, the last calculation (spin polarized SCF) has not been converging at all. We have set the convergence criteria of charge to 0.0001and it reached up to 0.006. After that its is fluctuating sinusoidally at this value (even at around 400th iteration). We have also tried using the fallowing steps, such as 1. increasing the RmaxKmax value from 7 to 9 2. changing mixer values ranging from 0.01 to 0.3 (using MSEC mixing scheme...wien2k 10) 3. increasing the K-points from 1000 to 5000 but unfortunately we haven't got the desired convergence yet. Therefore, it is very helpful for us to have a suggestion for this problem. -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] how to find Stoner parameter using wien2k
I have no experience on calculation of stoner parameter and interesting to learn it. However, by doing a simple spin polarized calculations with nonzero and parallel initial moments on your system, you may easily find whether your system prefers ferromagnetism or not. The initial magnetic moments are controlled in case.inst file. SJ Hashemifar == Seyed Javad Hashemifar Physics Department, Isfahan University of Technology 84156-83111 Isfahan, Iran Tel: +98 311 391 2375 Fax:+98 311 3912376 Email: hashemifar at cc.iut.ac.ir Homepage: http://hashemifar.iut.ac.ir --- 2011/7/6 Shamik Chakrabarti shamikiitkgp at gmail.com Dear wien2k users, According to the Stoner band theory of magnetism, one can able to predict the magnetic ground state of the material as it is paramagnetic or ferromagnetic using product of the non magnetic density of states around the Fermi level (N(E)) and the Stoner parameter (I). As given in some of the literature, the Stoner parameter can be described as the exchange integral and it could be found using LSDA and LMTO methods. see the fallowing literature... 1. http://prb.aps.org/pdf/PRB/v16/i1/p255_1 2. http://jap.aip.org/resource/1/japiau/v89/i11/p6889_s1 We are doing our calculations in Wein2K package using the GGA approximation and we want to know how the stoner parameter could be found according to the my calculations. As non magnetic calculations gives the total density of states at around the Fermi level, it is very helpful for us to predict the material is magnetic or not using the Stoner parameter. therefore, please suggest us how to find the Stoner parameter using wein2k package. -- Shamik Chakrabarti Research Scholar Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ 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/20110706/12771865/attachment.htm
