<div>Dear Lei LIU and all Wien users,</div> <div>Thanks for your suggetion.</div> <div>I have noticed all afm-related previous prolems in mailing list specially April,2007 which one you mentioned in your answer.</div> <div>But still I am in problem with this particular case.Please suggest me how can I modify my case.stucture file ? Is my case.struct_supergroup file ok? Is there any problem in my way of calculation or what else?</div> <div>regards,</div> <div>Swati<BR><BR><B><I>Lei Liu <LLiu@lbl.gov></I></B> wrote:</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Hi, I have posted the similar question before. I remember there be minor typos in structu_afm_check.f file.<BR>You may find it in the previous questions.<BR><BR>Lei LIU<BR><BR><BR><BR>----- Original Message -----<BR>From: swati chaudhury <SWATI@RCAIS.RES.IN><BR>Date: Monday, December 3, 2007 4:37 am<BR>Subject: [Wien] AFM problem of Fe2O3<BR>To: A
Mailing list for WIEN2k users <WIEN@ZEUS.THEOCHEM.TUWIEN.AC.AT><BR><BR>> Dear all Wien users,<BR>> Please help me.How can I proceed afm calculation of <BR>> Fe2O3? scf does not run with runafm. I have got a message <BR>> equivalent position not found 0.14807920 0.14807920 0.14807920 in <BR>> case.outputafminput file and case.inclmcopy file is also blank. <BR>> What is the wrong with the calculation? Is the structure file not <BR>> correct or anything else? <BR>> At first step I have taken the following structure file: <BR>> <BR>> Fe1: 0.14807920 0.14807920 0.14807920<BR>> 0.85192080 0.85192080 0.85192080<BR>> 0.64807920 0.64807920 0.64807920<BR>> 0.35192080 0.35192080 0.35192080<BR>> O 2: 0.94375200 0.55624800 0.25000000<BR>> 0.55624800 0.25000000 0.94375200<BR>> 0.25000000 0.94375200 0.55624800<BR>> 0.05624800 0.44375200 0.75000000<BR>> 0.44375200 0.75000000 0.05624800<BR>> 0.75000000 0.05624800 0.44375200 <BR>>
Space group 167 R-3c<BR>> After lstart this structure is changed to <BR>> case.structure_supergroup. Then I have adopted a new structure <BR>> file, which is given below:<BR>> <BR>> Fe1: 0.14807920 0.14807920 0.14807920<BR>> 0.85192080 0.85192080 0.85192080<BR>> Fe2: 0.64807920 0.64807920 0.64807920<BR>> 0.35192080 0.35192080 0.35192080<BR>> O: 0.94375200 0.55624800 0.25000000<BR>> 0.55624800 0.25000000 0.94375200<BR>> 0.25000000 0.94375200 0.55624800<BR>> 0.05624800 0.44375200 0.75000000<BR>> 0.44375200 0.75000000 0.05624800<BR>> 0.75000000 0.05624800 0.44375200 <BR>> space groyup of the system 148 R-3<BR>> Number of symmetry is 6, whereas in case.struct_supergroup it is <BR>> 12. <BR>> case.inst file is also modified with flipping. case.inst file <BR>> is given below (after flipping)<BR>> Fe 1<BR>> Ar 3<BR>> 3, 2,2.0 N<BR>> 3, 2,2.0 N<BR>> 3, -3,2.5 N <BR>> 3, -3,0.0 N<BR>> 4, -1,1.0 N<BR>>
4, -1,0.5 N<BR>> Fe 2<BR>> Ar 3<BR>> 3, 2,2.0 N<BR>> 3, 2,2.0 N<BR>> 3, -3,0.0 N <BR>> 3, -3,2.5 N<BR>> 4, -1,0.5 N<BR>> 4, -1,1.0 N<BR>> O 3<BR>> He 3<BR>> 2, -1,1.0 N<BR>> 2, -1,1.0 N<BR>> 2, 1,1.0 N <BR>> 2, 1,1.0 N<BR>> 2, -2,1.0 N<BR>> 2, -2,1.0 N<BR>> Please suggest.<BR>> Swati.<BR>> <BR>> <BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR>