[Wien] Problem in making antiferromagnetic structure
Dear wien2k users, I am using wien2k version WIEN2k_12.1 (Release 22/7/2012) to make a case.struc file to do anti ferromagnetic calculation. The compound I am strudying has magnetic ion Co with multiplicity 4 . What I have to do is to make Co ions inequivalent. But when I am doing so wien2k is not taking that structure and it is trying to go back to its normal one. But when I am using WIEN2k_07 version I am not getting this problem. Here it also told me to go back to its normal one but If I donot want that it accepts the new structure. Could any one please tell what to do in new version WIEN2k_12.1 to get the antiferromagnetic structure. I do antiferromagnetic calculation by making Co ions inequivalent in case.struc file. Thanks in advamce. Santu Baidya SRF, CMPMS SNBNCBS *The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!! SANTU * ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Problem in making antiferromagnetic structure
Hello Santu, Normally if you change the 'Co' in the struct to 'Co1', 'Co2',... it will not try to merge the positions again, are you doing this already? Regards, Michael Sluydts Op 16/06/2013 10:21, Santu Baidya schreef: Dear wien2k users, I am using wien2k version WIEN2k_12.1 (Release 22/7/2012) to make a case.struc file to do anti ferromagnetic calculation. The compound I am strudying has magnetic ion Co with multiplicity 4 . What I have to do is to make Co ions inequivalent. But when I am doing so wien2k is not taking that structure and it is trying to go back to its normal one. But when I am using WIEN2k_07 version I am not getting this problem. Here it also told me to go back to its normal one but If I donot want that it accepts the new structure. Could any one please tell what to do in new version WIEN2k_12.1 to get the antiferromagnetic structure. I do antiferromagnetic calculation by making Co ions inequivalent in case.struc file. Thanks in advamce. Santu Baidya SRF, CMPMS SNBNCBS *The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!! SANTU * ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Problem in making antiferromagnetic structure
Dear Michael Sluydts, yes I have tried it several times and during init_lapw I am getting the error: WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file NN created a new Ba5Co5.struct_nn file NN created a new CASE.STRUCT_NN FILE 0.143u 0.008s 0:01.08 12.9%0+0k 0+864io 0pf+0w - check in Ba5Co5.outputnn for overlapping spheres, coordination and nearest neighbor distances - DO YOU WANT TO USE THE NEW Ba5Co5.struct_nn file (y/n) n - continue with sgroup or edit the Ba5Co5.struct file (c/e) c sgroup(14:09:41) 0.001u 0.000s 0:00.00 0.0%0+0k 0+16io 0pf+0w Names of point group: -6m2 -6m2D3h Names of point group: 3m13m1C3v Names of point group: 3m13m1C3v Names of point group: 3m13m1C3v Names of point group: 3m13m1C3v Names of point group: -3m1 -3 2/m 1D3d Names of point group: -6m2 -6m2D3h Names of point group: m m Cs Names of point group: -6m2 -6m2D3h Names of point group: m m Cs warning: !!! Struct file is not consistent with space group found. Number and name of space group: 194 (P 63/m m c) warning: !!! Number of inequivalent atoms has changed. !!! Old value= 17 New value= 10 warning: !!! Struct file is not consistent with space group found. - check in Ba5Co5.outputsgroup for proper symmetry, compare with your struct file and later with Ba5Co5.outputs sgroup has also produced a new struct file based on your old one. If you see warnings above, consider to use the newly generated struct file, which you can view (edit) now. - continue with symmetry (old case.struct) or use/edit Ba5Co5.struct_sgroup ? (c/e) c symmetry(14:09:45) 0.009u 0.002s 0:00.01 0.0%0+0k 0+136io 0pf+0w -- ERROR -- ERROR: (multiplicity of atom 3 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 2 ISYM: 3 NSYM 12 ERROR: Check your struct file withx sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 5 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 2 ISYM: 3 NSYM 12 ERROR: Check your struct file withx sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 8 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 2 ISYM: 3 NSYM 12 ERROR: Check your struct file withx sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 9 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 2 ISYM: 3 NSYM 12 ERROR: Check your struct file withx sgroup -- ERROR -- -- ERROR -- ERROR: (multiplicity of atom 15 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 2 ISYM: 3 NSYM 12 ERROR: Check your struct file withx sgroup -- ERROR -- - check in Ba5Co5.outputs the symmetry operations, the point symmetries and compare with results from sgroup - continue with lstart or edit the Ba5Co5.struct_st file (c/e/x) c STOP: YOU MUST FIX your struct file That is the problem I face every times. Is there any way out of it. Thanks. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
