[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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