The ABINIT Users Mailing List ( CLOSED )

[okuno@osa.sci.jri.co.jp]

Dear ABINIT User.


Sorry, XtalEdit make the wrong ABINIT input file.

The rprim vectors are given as lines instead of columns.

We quickly replace the source code of the download site , and 
will inform you.
But if you want to quikly fixed this bug,  please correct the source code
 
XtalEdit/UsersModules/ABINIT/Abinit_import.py
the ine 348 should be

           if(item=='rprim'):
                   prim_line = "PV1="+"a*"+_sss[i+1]+"*EX"\
                     +"+a*"+_sss[i+2]+"*EY"+"+a*"+_sss[i+3]+"*EZ"+"\n"
                   prim_line = prim_line + "PV2="+"b*"+_sss[i+4]+"*EX"\
                     +"+b*"+_sss[i+5]+"*EY"+"+b*"+_sss[i+6]+"*EZ"+"\n"
                   prim_line = prim_line + "PV3="+"c*"+_sss[i+7]+"*EX"\
                     +"+c*"+_sss[i+8]+"*EY"+"+c*"+_sss[i+9]+"*EZ"+"\n"

XtalEdit/UsersModules/ABINIT/Abinit_export.py
the 42 line  should be:


        ("rprim ",PV1[0]/a,PV1[1]/a,PV1[2]/a," ",
         PV2[0]/b,PV2[1]/b,PV2[2]/b, " ",
         PV3[0]/c,PV3[1]/c,PV3[2]/c) 


This bug is reported by Dr. Matthieu Verstraete.
We are bery grateful for his reports.

Yukihiro Okuno.