[Wien] case.epsilon from imposed case.joint with kram routine

[abdel Mar..]

thank you Gavin  for your answer.

Although,  I respect the apparent shape of case.joint file, it does not work, the file is actually formatted.

  the question is how can i make it free, or reformat once it has changed. to be used with kram routine without conversion problems



Regards
 

Date: Wed, 6 Mar 2013 10:20:49 -0700
From: gsabo at crimson.ua.edu
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] case.epsilon from imposed case.joint with kram routine


  
    
  
  
    case.joint has a specific format.  You
      did not respect that format.

      

      For example, x kram expects to read NCOL (number of columns) and
      VOL (volume) in the first line of case.joint, which I believe are
      both real numbers.  Check the case.joint created by the standard
      technique, it should look similar to:

      

      #2  Vol = 317.0844741231

      

      In your email, it looks like the first line in your case.joint
      file is:

      

      xx

      

      This line doesn't have the expected two real numbers, just
      characters, so it probably results in the "input conversion
      error".  You should check the formatting of the other lines in the
      file as well. If your know Fortran code, you can also search and
      look at the "read(10" lines in SRC_kram/kram.f.

      

      On 3/6/2013 8:53 AM, abdel Mar.. wrote:

    
    
      
        
         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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