[Wien] Wien2k OPTIC crashing for XMCD calculation

[Gavin Abo]

In the runsp_lapw script of WIEN2k 14.2, there is:

lcore:
...
total_exec    lcore -up #line 738
...
total_exec    lcore -dn #line 742

Since total_exec calls teststop when "lcore -up" finishes, I think it 
never continues with "lcore -dn".  Any ideas on how to best fix it so 
that "x lcore -dn" does not have to be executed manually?

On 5/18/2015 5:50 AM, Peter Blaha wrote:
> 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
>> --------------------------------------------------------------------------