[Wien] Wien2k OPTIC crashing for XMCD calculation

[Santu Baidya]

Dear Prof. Blaha,

  Thank you for your suggestions. I just checked with IPRINT=1 in case.inc
and run the command :
runsp_lapw -c -orb -so -dm -s lapw1 -e lcore

I see only case.corewfup is written like:

5  core states for this atom
   CORE STATES = 1S       CORE ENERGY=      -556.944185523 Ry
    1.566175859332E-02 1.587299056058E-02 1.608706725090E-02
1.630402685993E-02
    1.652390809300E-02 1.674675007382E-02 1.697259231350E-02
1.720147549682E-02
    1.743344019798E-02 1.766852787682E-02 1.790678041154E-02
1.814824025932E-02
    1.839295044917E-02 1.864095457937E-02 1.889229682973E-02
1.914702196809E-02
    1.940517535835E-02 1.966680296810E-02 1.993195137666E-02
2.020066778307E-02
    2.047300001416E-02 2.074899653284E-02 2.102870644637E-02
2.131217951484E-02
                so on.....

But in case.corewfdn there is no such information, only written....

           5  core states for this atom
           5  core states for this atom
           1  core states for this atom
           1  core states for this atom
           5  core states for this atom
           5  core states for this atom
           1  core states for this atom
           1  core states for this atom


After that when I ran x lapw1, x lapwso, x lapw2 -fermi and x optic ...it
shows the error....

   forrtl: severe (64): input conversion error, unit 36, file
/users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfdn
Image              PC                Routine            Line        Source

opticc             00000000004E9ABD  Unknown               Unknown  Unknown
opticc             00000000004E85C5  Unknown               Unknown  Unknown
opticc             0000000000492599  Unknown               Unknown  Unknown
opticc             0000000000451DCA  Unknown               Unknown  Unknown
opticc             00000000004515C0  Unknown               Unknown  Unknown
opticc             000000000047126B  Unknown               Unknown  Unknown
opticc             000000000046E60E  Unknown               Unknown  Unknown
opticc             000000000043BEFA  cor_mat_                  220
 sph-UPcor_tmp.f
opticc             000000000041D3A5  MAIN__                    460  opmain.f
opticc             00000000004036AC  Unknown               Unknown  Unknown
libc.so.6          00002B34A030CC36  Unknown               Unknown  Unknown
opticc             0000000000403589  Unknown               Unknown  Unknown
[1]  + Done                          ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >>  ...
[1] 10693



As if it can not read case.corewfdn.  Is there anything that I should do to
case.inc for up and down separately though I see only one case.inc and
case.inc_st files. There is a case.incup file with no data.

Thanking you ,

Santu Baidya


























On 18 May 2015 at 12:33, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:

>
> Did you set IPRINT=1 in case.inc (and rerun lcore) ??
>
> Check the content of the file CoO.corewfup
>
>
> ---------------
> forrtl: severe (64): input conversion error, unit 35, file
> /users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/test/CoO/CoO.corewfup
> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --------------------------------------------------------------------------
>
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