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 rid of this error. Thanks & Regards Naincy Pandit
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