[Wien] Wien2k OPTIC crashing for XMCD calculation
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon May 18 16:06:02 CEST 2015
I have changed the docu in the UG and do not recommend anymore usage of
runsp -e lcore.
Instead the actual necessry sequence of lapw1 -up/dn, lapwso -up, lapw2
-so -fermi -up/dn and lcore -up/dn is specified.
On 05/18/2015 03:28 PM, Gavin Abo wrote:
> 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
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> 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
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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
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