Dear All,
Steve and Jibiao thank you for your help.
I performed the calculations of two OH
groups on the surface using the nat_todo
setting implemented in ph.x.
However, there is a problem with the dynmat.x
program, namely, when I used asr='zero-dim',
the program stucks on the ASR calculations.
....
Reading Dynamical Matrix from file vac_2OH.dyn
...Force constants read
...epsilon and Z* not read (not found on file)
Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 0.000000E+00
This is my input file for ph.x:
&inputph
prefix = 'vac_2OH'
nat_todo = 4
amass(1) = 12.01
amass(2) = 14.0067
amass(3) = 1.0079
amass(4) = 15.9994
outdir = './'
fildyn = 'vac_2OH.dyn'
epsil = .false.
/
0.0 0.0 0.0
252, 253, 254, 255
and for dynmat.x
&input
fildyn = 'vac_2OH.dyn'
asr = 'zero-dim'
/
Have you had a similar problem?
Do you know how to solve it?
Best,
Tom
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