About POSCAR format in NEB calculations
Posted: Mon Jun 07, 2010 12:14 am
In using nebmake.pl, I realized that if the sequence of atoms are not identical between two POSCAR files, nebmake.pl is not working correctly,
For instance, let's assume that two POSCAR files (POSCAR_1 and POSCAR_2) are having position information of A,B,C, and D atoms, and POSCAR_1 has them as ABCD. If POSCAR_2 has them as ABDC or ACBD which is different from POSCAR_1, nebmake.pl is not working. The nebmake code is working after I manually edit one POSCAR file to have identical same order with another POSCAR.
My queston is "how about OUTCAR?" It is suggested that copy OUTCAR files of initial and final POSCAR files to 00 and 0* which is last directory. Do we need to modify OUTCAR? Can we not copy OUTCAR files?
Thank you for your help. I always appreciate that.
Chan-Woo
For instance, let's assume that two POSCAR files (POSCAR_1 and POSCAR_2) are having position information of A,B,C, and D atoms, and POSCAR_1 has them as ABCD. If POSCAR_2 has them as ABDC or ACBD which is different from POSCAR_1, nebmake.pl is not working. The nebmake code is working after I manually edit one POSCAR file to have identical same order with another POSCAR.
My queston is "how about OUTCAR?" It is suggested that copy OUTCAR files of initial and final POSCAR files to 00 and 0* which is last directory. Do we need to modify OUTCAR? Can we not copy OUTCAR files?
Thank you for your help. I always appreciate that.
Chan-Woo