ABINIT Discussion Forums

Dear Abinit Users,

I tried to calculate the optical dependence of dielectric constants using the GW code but a screening error (reported under GW) stopped me. So I used the optic code. I have generated the four wavefunction files and my input is:

CO2.o_DS4_1WF7 ! Name of the first d/dk response wavefunction file, produced by abinit
CO2.o_DS5_1WF8 ! Name of the second d/dk response wavefunction file, produced by abinit
CO2.o_DS6_1WF9 ! Name of the third d/dk response wavefunction file, produced by abinit
CO2.o_DS2_WFK
0.005 ! Value of the *smearing factor*, in Hartree
0.005 2 ! frequency *step* and *maximum* frequency (Ha)
0.000 ! *Scissor* shift if needed, in Hartree
0.001 ! *Tolerance* on closeness of singularities (in Hartree)
3 ! *Number of components* of linear optic tensor to be computed
11 33 23 ! Linear *coefficients* to be computed (x=1, y=2, z=3)
2 ! Number of components of nonlinear optic tensor to be computed
123 222 ! Non-linear coefficients to be computed

But when I issue the command optic < CO2.files > log, I get:

At line 136 of file wffopen.F90 (unit = 11, file = '')
Fortran runtime error: File 'CO2.o_DS4_1WF7 ! Name of the first d/dk response wavefunction file, produced by abinit' does not exist

However, this file does exist.

I'll be grateful for any help.

Thanks,
Vahid

I just found out the source of this error. I had renamed the three wave function files. Somehow, the name of wave function files, the way they were generated, should be used.
Vahid