<div dir="ltr"><div><div><div>Dear Michael Sluydts, <br><br>yes I have tried it several times and during "init_lapw" I am getting the error:<br><br> WARNING: Mult not equal. PLEASE CHECK outputnn-file<br> WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br> WARNING: ityp not equal. PLEASE CHECK outputnn-file<br> WARNING: ityp not equal. PLEASE CHECK outputnn-file<br> WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br> <br> NN created a new Ba5Co5.struct_nn file<br>NN created a new CASE.STRUCT_NN FILE<br>0.143u 0.008s 0:01.08 12.9% 0+0k 0+864io 0pf+0w<br>-----> check in Ba5Co5.outputnn for overlapping spheres, <br>
coordination and nearest neighbor distances<br>-----> DO YOU WANT TO USE THE NEW Ba5Co5.struct_nn file (y/n)<br>n<br>-----> continue with sgroup or edit the Ba5Co5.struct file (c/e)<br>c<br>> sgroup (14:09:41) 0.001u 0.000s 0:00.00 0.0% 0+0k 0+16io 0pf+0w<br>
Names of point group: -6m2 -6m2 D3h<br> Names of point group: 3m1 3m1 C3v<br> Names of point group: 3m1 3m1 C3v<br> Names of point group: 3m1 3m1 C3v<br> Names of point group: 3m1 3m1 C3v<br>
Names of point group: -3m1 -3 2/m 1 D3d<br> Names of point group: -6m2 -6m2 D3h<br> Names of point group: m m Cs<br> Names of point group: -6m2 -6m2 D3h<br> Names of point group: m m Cs<br>
warning: !!! Struct file is not consistent with space group found.<br>Number and name of space group: 194 (P 63/m m c)<br>warning: !!! Number of inequivalent atoms has changed.<br> !!! Old value= 17 New value= 10<br>
warning: !!! Struct file is not consistent with space group found.<br>-----> check in Ba5Co5.outputsgroup for proper symmetry, compare<br> with your struct file and later with Ba5Co5.outputs<br> sgroup has also produced a new struct file based on your old one.<br>
If you see warnings above, consider to use the newly generated <br> struct file, which you can view (edit) now.<br>-----> continue with symmetry (old case.struct) or use/edit Ba5Co5.struct_sgroup ? (c/e)<br>
c<br>> symmetry (14:09:45) 0.009u 0.002s 0:00.01 0.0% 0+0k 0+136io 0pf+0w<br> ---------- ERROR ------------------<br> ERROR: (multiplicity of atom 3 )*(number of pointgroup-operations)<br> ERROR: is NOT = (number of spacegroup-operations)<br>
ERROR: MULT: 2 ISYM: 3 NSYM 12<br> ERROR: Check your struct file with x sgroup <br> ---------- ERROR ------------------<br> ---------- ERROR ------------------<br> ERROR: (multiplicity of atom 5 )*(number of pointgroup-operations)<br>
ERROR: is NOT = (number of spacegroup-operations)<br> ERROR: MULT: 2 ISYM: 3 NSYM 12<br> ERROR: Check your struct file with x sgroup <br> ---------- ERROR ------------------<br> ---------- ERROR ------------------<br>
ERROR: (multiplicity of atom 8 )*(number of pointgroup-operations)<br> ERROR: is NOT = (number of spacegroup-operations)<br> ERROR: MULT: 2 ISYM: 3 NSYM 12<br> ERROR: Check your struct file with x sgroup <br>
---------- ERROR ------------------<br> ---------- ERROR ------------------<br> ERROR: (multiplicity of atom 9 )*(number of pointgroup-operations)<br> ERROR: is NOT = (number of spacegroup-operations)<br> ERROR: MULT: 2 ISYM: 3 NSYM 12<br>
ERROR: Check your struct file with x sgroup <br> ---------- ERROR ------------------<br> ---------- ERROR ------------------<br> ERROR: (multiplicity of atom 15 )*(number of pointgroup-operations)<br> ERROR: is NOT = (number of spacegroup-operations)<br>
ERROR: MULT: 2 ISYM: 3 NSYM 12<br> ERROR: Check your struct file with x sgroup <br> ---------- ERROR ------------------<br>-----> check in Ba5Co5.outputs the symmetry operations, <br>
the point symmetries and compare with results from sgroup<br>-----> continue with lstart or edit the Ba5Co5.struct_st file (c/e/x)<br>c<br>STOP: YOU MUST FIX your struct file <br><br></div>That is the problem I face every times.<br>
<br></div>Is there any way out of it.<br><br></div>Thanks.<br><br><br></div>