[Wien] vol-opt problem of spin-pol hematite

[swati chaudhury]

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.

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