ABINIT Discussion Forums

Dear Abinit users and developer,
I want generate input file for black phosphorus.
i know the space group is 64 (cmca)
and unit cell is 3.3117 10.158 4.243 angstrom
and xyz atom is
P -0.35255 1.06540 -0.00000
P -0.35255 6.30440 1.65680
P -4.02374 9.41260 -0.00000
P -4.02375 4.17360 1.65680
P -1.83559 6.30440 -0.00000
P -1.83560 1.06540 1.65680
P -2.54070 4.17360 -0.00000
P -2.54070 9.41260 1.65680
P -0.35255 1.06540 3.31360
P -4.02374 9.41260 3.31360
P -1.83559 6.30440 3.31360
P -2.54070 4.17360 3.31360

how can i use xyz coordinate to create input file ?
i try use input file but see error :

instrng.F90:193:ERROR
The occurence of a tab, in the input file: phosphorene.in line number 23,
is observed. This sign is confusing, and has been forbidden.

leave_new : decision taken to exit ...

thanks
manzoor

Hi!

I think that an error you got in your output or log file is self explanatory. You used a "tab" while making your input file. And this is not allowed. Delete "tab" spaces and use "space".

Best regards,

Igor

dear Igor
Many thanks for your precious reply
i change the input file and clean "tab" and add 1 to change negative number to positive but see this error:

fillcell.F90:159:ERROR
The number of atoms obtained from symmetries, 16
is greater than the input number of atoms, natom= 12
This is not allowed.
Action : modify natom or the symmetry data in the input file.

while i know the position atom this group is :
x, y, z
-x, y, z
x, 1/2-y, 1/2+z
x, 1/2+y, 1/2-z

-x, -y, -z
x, -y, -z
-x, 1/2+y, 1/2-z
-x, 1/2-y, 1/2+z

thanks
manzoor

Yes, you got the atoms wrong. The multiplicity is 16, not 12. You know 8 positions. Use natrd 8 with natom 16 and 8 xred positions which you stated in your previous post

(0,0,0) + (1/2,1/2,0) +

(x,y,z) (-x,-y+1/2,z+1/2) (-x,y+1/2,-z+1/2) (x,-y,-z)
(-x,-y,-z) (x,y+1/2,-z+1/2) (x,-y+1/2,z+1/2) (-x,y,z)


Best regards,

Igor