I am very grateful Prof. Giovanni Cantele, you have saved me a lot of stress
Of course cos(ab) was defined in PW.html within A,B,C cos(ab) but not defined
in among celldm(1)-celldm(6)
Many Thanks to all forum members
On Monday, December 21, 2015 5:27 AM, Giovanni Cantele
<[email protected]> wrote:
cos(ab) means cosine of the angle between lattice AXIS a and lattice AXIS b,
so xcrysden gives you the correct view
see also Doc/INPUT_PW.txt at the description of the variable A, B, C, cosAB,
cosAC, cosBC
Giovanni
On 21 Dec 2015, at 12:16, Ridwan Agbaoye <[email protected]> wrote:
Good day everyone I need some help with clarification on celldm(4)=cos(ab)
Does cos(ab) mean the cosine of angle between lattice parameter a and b or it
means the cosine of the product of the lattice parameter a and b that is
cosine(lattice parameter a*lattice parameter b)
when i view my input file using xcrysden it looks like a cubic structure when i
used celldm(4)=cos(ab)=0 since angle between a and b is 90 degree
but looked like a monoclinic structure when i used cosine(lattice parameter
a*lattice parameter b)
Am i getting the cos(ab) wrong
Many Thanks to everyone on this forum
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
