<div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Hi Peter and all Wien users,</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>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.</FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in
0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>Thanks in advance.</FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>Regards.</FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>Swati</FONT></FONT></div><BR><BR><B><I>swati chaudhury <swati@rcais.res.in></I></B> wrote: <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid"> <DIV>Dear all Wien users,<BR> I have noticed some strange observations with Al2O3 supercell in Wien. <BR>I am little bit confused is there any problems in Wien or the problem is only for this
particular rhombohedral system?<BR>For (222) supercell of Al2O3(167 R-3c space group)in w2web,<BR>When slab is given in x-dir,it is added with 'c' value(cell parameter).<BR>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.<BR>The same observations have noticed with (221) and (111) type of Al2O3 supercell.<BR>Please tell me clearly basically what problem is it?</DIV> <DIV>Thanks in advance.</DIV> <DIV>Swati.<BR></DIV>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR>