D*ear Prof. Blaha Sir and Wien2k users,*
i am working with Wien2k_19.1 version with Ubuntu 22.04 i need to get
some suggestions for optical properties of chalcogenide perovskites of
orthorhombic phase.
i have constructed the structural file with space group p_1.
the purpose of my calculation is to get optical parameters.
after doing the scf calculation i started working on optical at w2web
but at the end i got this type of error mentioned below
Commandline: *x kram*
Program input is: *""*
xx
yy
zz
Energy units: [eV]
Lorentzian broadening with gamma: 0.100000000000000 [eV]
2001 data points
ENERGY INCREMENT: 1.360999999999990E-002
losmo1 called to perform KK for Im to Re
losmo1 called to perform KK for Im to Re
losmo1 called to perform KK for Im to Re
sum rule 1: Int(sigma)dw NaN NaN
NaN
sum rule 2: Int(eloss.w)dw NaN NaN
NaN
sum rule 3: Int(eloss/w)dw NaN NaN
NaN
KK with broadening done
0.0u 0.0s 0:00.06 50.0% 0+0k 2120+1192io 17pf+0w
Please give your valuable suggestions. How to get lattice constant
from optimization process.
Thanks & Regards
Naincy Pandit
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