Hi I am new in exciting, I need compute phonon DOS for a carbon-hidrogen in a solid cubic phase, and exciting is able to perform this work. I run exciting, but I obtain this message: Error(init1): 2*gkmax > gmaxvr 12.49107780 12.00000000
So, what is wrong?
Here is my .in file (Al-phonon file modified) : tasks
200
avec
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
autormt
.true.
scale
5.894654
! phonon q-point mesh
ngridq
4 4 4
! k-point grid is determined by maximum de Broglie wavelength
rlambda
30.0
Hi I am new in exciting, I need compute phonon DOS for a carbon-hidrogen in a solid cubic phase, and exciting is able to perform this work. I run exciting, but I obtain this message: Error(init1): 2*gkmax > gmaxvr 12.49107780 12.00000000
So, what is wrong?
Here is my .in file (Al-phonon file modified) : tasks
200
avec
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
autormt
.true.
scale
5.894654
! phonon q-point mesh
ngridq
4 4 4
! k-point grid is determined by maximum de Broglie wavelength
rlambda
30.0
vkloff
0.5 0.5 0.5
rgkmax
6.0
sppath
'../../species/'
atoms
2 : nspecies
'C.in' : spfname
2 : natoms
0.00 0.00 0.00 0.0 0.0 0.0 : atposl, bfcmt
0.50 0.50 0.50 0.0 0.0 0.0
'H.in' : spfname
4 : natoms
0.25 0.25 0.25 0.0 0.0 0.0 : atposl, bfcmt
0.75 0.75 0.25 0.0 0.0 0.0
0.75 0.25 0.75 0.0 0.0 0.0
0.25 0.75 0.75 0.0 0.0 0.0
plot1d
4 200 : nvp1d, npp1d
0.0 0.0 0.0 : vlvp1d
0.5 0.5 0.0
1.0 0.0 0.0
0.5 0.0 0.0
please help!!!!
Sorry for the delay in replying.
Just add
gmaxvr
14.0
to exciting.in