[Wien] vol opt problem of spin-pol hematite
Dear Wien users, I want to do volume optimization calculation of of spin-polarized hematite. But volume is not optimized even at ?-12%?. By using optimum inputs as I used in non-magnetic hematite calculation c/a of spin-pol case is completed smoothly at ?1.5%? but failed in vol-opt case. Is there any problem in my inputs or way of calculation? Please suggest to rectify the calculation. I have used following inputs: Cell-parameters: a = b = 5.035 ang, c = 13.72 ang Space group: 167 R-3c Rmt (Fe) = 1.70, Rmt (O) = 1.70 Cut-off = -9.0 RmtKmax = 7.65, Emin = -9.0, Emax = 2.5 Mixing factor = 0.40 Gmax =14.0, 13 GGA is chosen. K-points = 1400 I have used wien_07.3 version. In addition, I have noticed strange observations that calculated binding energy is highly negative than experimental value using optimized inputs (e.g k-points, RmtKmax etc.) in some cases. Why is it so? Thanks in advance. Regards. swati -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080318/8cd1ac49/attachment.html
[Wien] vol-opt problem of spin-pol hematite
Hi Peter and all Wien users, Thanks for your help and sorry for late response. Will you help once more please? I want to calculate spin-polarised hematite. Its normal scf is o.k. But problem is in volume optimization. I have edited optimization. job script- by changing run_lapw to runsp_lapw uncommented x dstart. d start completed nicely. But then I have got error in lapw0 unknown with forrt1: severe (174):SIGSEGV, segmentation fault even at 0% volume optimization. I can?t detect what problem basically is it? Please suggest the remedy. I am using ifort 10.0.023 mkl 9.1.023 and I have performed ulimit stack size unlimited. Thanks in advance. Regards. Swati swati chaudhury swati at rcais.res.in wrote:Dear all Wien users, I have noticed some strange observations with Al2O3 supercell in Wien. I am little bit confused is there any problems in Wien or the problem is only for this particular rhombohedral system? For (222) supercell of Al2O3(167 R-3c space group)in w2web, When slab is given in x-dir,it is added with 'c' value(cell parameter). But slab is not added when it is putting in y-dir or z-dir.In cell-script,slab-addition is offered only in z-dir.No possibility of addition of slab in either x-dir or y-dir. The same observations have noticed with (221) and (111) type of Al2O3 supercell. Please tell me clearly basically what problem is it? Thanks in advance. Swati. ___ 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/20080124/902ed1ec/attachment.html
