[Wien] case.epsilon from imposed case.joint with kram routine
abdel Mar..
abdel3a000 at hotmail.fr
Wed Mar 6 16:53:25 CET 2013
Dear Wien2k Users,
as indicated in the UG, to calculate case.epsilon we must have case.joint, case.inkram and kram.def files.
Now if I replace the case.joint (containing Im epsilon) by another file ( containing k values ) respecting the original file.
I am able in principle, to calculate the new case.epsilon, which contains in addition k values and refractive index n values.
I tried several times without success. this is the message after x kram.
xx
Energy units: [eV]
Lorentzian broadening with gamma: 0.000000000000000 [eV]
forrtl: severe (64): input conversion error, unit 10, file /archive/user/Al_para/Al_para.joint
Image PC Routine Line Source
kram 0000000000476F81 Unknown Unknown Unknown
kram 0000000000475F55 Unknown Unknown Unknown
kram 000000000043D07A Unknown Unknown Unknown
kram 000000000040B0B5 Unknown Unknown Unknown
kram 000000000040A8AA Unknown Unknown Unknown
kram 0000000000421826 Unknown Unknown Unknown
kram 000000000041ED63 Unknown Unknown Unknown
kram 000000000040394B MAIN__ 142 kram.f
kram 0000000000402DDC Unknown Unknown Unknown
libc.so.6 0000003CF001D8B4 Unknown Unknown Unknown
kram 0000000000402CE9 Unknown Unknown Unknown
0.002u 0.005s 0:00.01 0.0% 0+0k 0+0io 0pf+0w
error: command /share/apps/wien2k/kram kram.def failed.
how can i resolve it ?
Regards
PS: i use the last Wien2k version
"normal" calculation of epsilon with the standard technique :
scf , optic, joint, kram .. without problems.
.
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