how to plot bandstrcutures along symetries directions

Message

magnones · #1 Post by **magnones** » Fri Dec 08, 2006 6:00 am

Hi, i am a new Vasp user i read the arlesv Thread and i have the same problem i am using vasp4.5 VASP version and i would want to know how can i plot the band structures along the simetryes directions whit this VASP version, the same as arlesv i use a kpoints file which looks like

kpoints for bandstructure L-G-X-U K-G
10
line
reciprocal
0.50000 0.50000 0.50000 1
0.00000 0.00000 0.00000 1

0.00000 0.00000 0.00000 1
0.00000 0.50000 0.50000 1

0.00000 0.50000 0.50000 1
0.25000 0.62500 0.62500 1

0.37500 0.7500 0.37500 1
0.00000 0.00000 0.00000 1

what could be the changes i should made for achive this thread whit VASP 4.5 version, anyone who could help me i will be very thankful

thanks !!!

#2 Post by **admin** » Mon Dec 11, 2006 1:42 pm

this format for KPOINTS is implemented for vasp.4.6 only. please ask the vasp administrator of your group to upgrade the code.

magnones · #3 Post by **magnones** » Mon Dec 11, 2006 1:59 pm

Dear Thank for the suggestion in order to plot the bands we are upgrading for vasp 4.6 version. On the other hand, i dont know if ther is some way to plot the bands along simetries direction using vasp4.5 version there exist some kpoints format in the kpoints file to do this, if it exits could you please send an example?, i really want to try all the possibilities by the time that the upgrading take.

#4 Post by **admin** » Tue Dec 12, 2006 1:36 pm

there is no posibillity to automatize this input in vasp.4.5, you have to give the k-points along the high-symmetry lines of the BZ explicitely.