[Wien] Error when doing LDA+U plus spin orbital coupling calculation

[whoming]

Dear ALL,
        I am doing a LDA+U plus spin orbital coupling calculation with WIEN2k_02 (Release 27/05/2002). I did it in such sequence:
        1. runsp_lapw -orb -p
            It's ok and converged.
         2. save -a -d ../ok_ldau
         3. initso
         4. runsp_lapw -orb -so -p
             But it stopped with such msgs:

lib-4001 : UNRECOVERABLE library error 
  A READ operation tried to read past the end-of-file.

Encountered during a list-directed READ from unit 11
Fortran unit 11 is connected to a sequential formatted text file:
  "Co_TiO2_6.dmatud"
IOT Trap
Abort (core dumped)
0.0u 0.0s 0:00 600% 0+0k 2+0io 0pf+0w

And the following is the content of case.dayfile:
    start       (Mon Sep  1 09:26:38 PDT 2003) with lapw0 (20/20 to go)
>   lapw0 -p    (09:26:39) starting parallel lapw0 at Mon Sep  1 09:26:39 PDT 2003
--------
running /raid3/jmdong/WIEN2K/lapw0 in single mode
204.2u 1.1s 5:59 57% 0+0k 54+4io 3pf+0w
>   orb -up -p  (09:32:39) 0.0u 0.0s 0:00 14% 0+0k 8+0io 0pf+0w
>   orb -dn -p  (09:32:40) 0.0u 0.0s 0:00 35% 0+0k 3+0io 0pf+0w
>   orb -du -p  (09:32:41) Abort (core dumped)
0.0u 0.0s 0:00 42% 0+0k 5+1io 2pf+0w

>   stop error

      And there's error message in uporb.error file like this:
Error in Vorb
     
      So what 's matter? How can I solve this error? Many thanks for any help!!

Yours,
whoming

        

----- Original Message ----- 
From: "Peter Blaha" <pblaha at zeus.theochem.tuwien.ac.at>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Sunday, August 31, 2003 4:45 PM
Subject: Re: [Wien] error in dstart al2O3 example


> > I am using the I looked at dstart error file, it says "can`t open unit 15. I wonder, if possible, example Al2O3 structure as in wien2k user manual, but it gives error on dstart. When could you please let me know, what is the problem.
> 
> When you have such an error, you should first look into  dstart.def.
> 
> Which file is connected with unit 15 ?
> 
> Now check with ls -als if you have this file and eventually look into it's
> content.
> 
> My guess is you did not copy the temporaryly created *in* files to the
> regular names, i.e. you missed one step in the initialization.
> 
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
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