[Wien] Wien2k OPTIC crashing for XMCD calculation

[Peter Blaha]

If you look into your own log file, you can see that

 >   (runsp_lapw) options: -c -orb -so -dm -s lapw1 -e lcore
Fri May 15 09:57:51 CEST 2015> (x) lapw1 -up -c
Fri May 15 09:58:48 CEST 2015> (x) lapw1 -dn -c
Fri May 15 09:59:47 CEST 2015> (x) lapwso -up -orb -c
Fri May 15 10:00:37 CEST 2015> (x) lapw2 -up -c -so
Fri May 15 10:01:05 CEST 2015> (x) lapw2 -dn -c -so
Fri May 15 10:01:35 CEST 2015> (x) lapwdm -up -c -so
Fri May 15 10:01:39 CEST 2015> (x) lcore -up
Fri May 15 10:02:08 CEST 2015> (x) kgen -so

runs lcore only for -up

so execute:

x lcore -dn

On 05/18/2015 09:42 AM, Santu Baidya wrote:
> 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
>
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> On 18 May 2015 at 12:33, Peter Blaha <pblaha at theochem.tuwien.ac.at
> <mailto: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 <tel:%2B43-1-58801-165300>
>       FAX: +43-1-58801-165982 <tel:%2B43-1-58801-165982>
>     Email: blaha at theochem.tuwien.ac.at
>     <mailto: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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-- 

                                       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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