[Wien] Wien2k OPTIC crashing for XMCD calculation
Santu Baidya
santubaidya2009 at gmail.com
Fri Jun 5 11:01:06 CEST 2015
Dear Prof. Blaha and wien2k users,
I already wrote in my previous mails regarding optic
problem is solved. Now optic is running and without xmcd option it gives me
Re and Im matrix elements in case.symmat* . However, optic program
somehow is not reading the XMCD line and not writing case.symmatup and
case.summatdn when I used the line " XMCD 1 L23". Here is the case.inop
file ....
-----------------------------
99999 1
-6.0 5.2 84
XMCD 1 L23
2
1
7
------------------------------
Program ran well as you can see.....
emin,emax,nbvalmax -6.00000000000000 5.20000000000000
9999999
XMCD selected for atom 1 L23
LSO= T
OPTIC END
13.284u 0.128s 0:13.60 98.5% 0+0k 0+2632io 0pf+0w
-------------------------------------------
I would like to ask if anybody knows whether I need to change somewhere in
the program so that it reads XMCD line in case.inop and writes output to
case.symmatup/dn.
Thanks in advance.
Santu Baidya
On 18 May 2015 at 19:36, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
> 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
> --------------------------------------------------------------------------
> 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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