Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
Thanks Gavin Abo. As I see from the output files case.symmat1up and case.symmat1dn contains right and left columns. But the matrix elements Re and Im parts should be written in case.symmatup/dn files. If I put number of column 3 it should write three columns data in case.symmatup/dn. Also in userguide it is mentioned that the broadened and unbroadened spectra are written in files case.xmcd and case.rawxmcd. Please tell me how can i get these files. Thanks, Santu Baidya On 5 June 2015 at 20:13, Gavin Abo wrote: > It looks like it is reading the XMCD line in case.inop just fine, > because I see "XMCD selected for atom 1 L23" in the output below > for "x optic". > > As it says in section "8.17 OPTIC (calculating optical properties)" of the > WIEN2k 14.2 usersguide on page 164, the matrix elements for XMCD are > written to case.symmat1up and case.symmat2up. > > On 6/5/2015 3:01 AM, Santu Baidya wrote: > > 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 > > - > 9 1 > -6.0 5.2 84 > XMCD 1 L23 > 2 > 1 > 7 > -- > > Program ran well as you can see. > > emin,emax,nbvalmax -6.005.20 > 999 > 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 > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
It looks like it is reading the XMCD line in case.inop just fine, because I see "XMCD selected for atom 1 L23" in the output below for "x optic". As it says in section "8.17 OPTIC (calculating optical properties)" of the WIEN2k 14.2 usersguide on page 164, the matrix elements for XMCD are written to case.symmat1up and case.symmat2up. On 6/5/2015 3:01 AM, Santu Baidya wrote: 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 - 9 1 -6.0 5.2 84 XMCD 1 L23 2 1 7 -- Program ran well as you can see. emin,emax,nbvalmax -6.00 5.20 999 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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
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
-
9 1
-6.0 5.2 84
XMCD 1 L23
2
1
7
--
Program ran well as you can see.
emin,emax,nbvalmax -6.005.20
999
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 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_execlcore -up #line 738
>> ...
>> total_execlcore -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
2.04731416E-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 PCRoutine LineSource
opticc 004E9ABD Unknown Unknown Unknown
opticc 004E85C5 Unknown Unknown Unknown
opticc 00492599 Unknown Unknown Unknown
opticc 00451DCA Unknown Unknown Unknown
opticc 004515C0 Unknown Unknown Unknown
opticc 0047126B Unknown Unknown Unknown
opticc 0046E60E Unknown Unknown Unknown
opticc 0043BEFA cor_mat_ 220
sph-UPcor_tmp.f
opticc 0041D3A5 MAIN__ 460 opmain.f
opticc 004036AC Unknown Unknown Unknown
libc.so.6 2B34A030CC36 Unknown Unknown Unknown
opticc 00403589 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.d
Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
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_execlcore -up #line 738
...
total_execlcore -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
2.04731416E-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 PCRoutine LineSource
opticc 004E9ABD Unknown Unknown Unknown
opticc 004E85C5 Unknown Unknown Unknown
opticc 00492599 Unknown Unknown Unknown
opticc 00451DCA Unknown Unknown Unknown
opticc 004515C0 Unknown Unknown Unknown
opticc 0047126B Unknown Unknown Unknown
opticc 0046E60E Unknown Unknown Unknown
opticc 0043BEFA cor_mat_ 220
sph-UPcor_tmp.f
opticc 0041D3A5 MAIN__ 460 opmain.f
opticc 004036AC Unknown Unknown Unknown
libc.so.6 2B34A030CC36 Unknown Unknown Unknown
opticc 00403589 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 mailto:pbl...@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: bl...@theochem.tuwien.ac.at
WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
In the runsp_lapw script of WIEN2k 14.2, there is:
lcore:
...
total_execlcore -up #line 738
...
total_execlcore -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
2.04731416E-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 PCRoutine LineSource
opticc 004E9ABD Unknown Unknown Unknown
opticc 004E85C5 Unknown Unknown Unknown
opticc 00492599 Unknown Unknown Unknown
opticc 00451DCA Unknown Unknown Unknown
opticc 004515C0 Unknown Unknown Unknown
opticc 0047126B Unknown Unknown Unknown
opticc 0046E60E Unknown Unknown Unknown
opticc 0043BEFA cor_mat_ 220
sph-UPcor_tmp.f
opticc 0041D3A5 MAIN__ 460 opmain.f
opticc 004036AC Unknown Unknown Unknown
libc.so.6 2B34A030CC36 Unknown Unknown Unknown
opticc 00403589 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 mailto:pbl...@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: bl...@theochem.tuwien.ac.at
WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
Dear Prof. Blaha,
Thank you very much Prof. now it works. I did manually x lcore -dn and
now optic run.
Thank you very much for your help.
Thanking you and with regards,
Santu Baidya
On 18 May 2015 at 17:20, 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
>> 2.04731416E-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 PCRoutineLineSource
>> opticc 004E9ABD Unknown Unknown
>> Unknown
>> opticc 004E85C5 Unknown Unknown
>> Unknown
>> opticc 00492599 Unknown Unknown
>> Unknown
>> opticc 00451DCA Unknown Unknown
>> Unknown
>> opticc 004515C0 Unknown Unknown
>> Unknown
>> opticc 0047126B Unknown Unknown
>> Unknown
>> opticc 0046E60E Unknown Unknown
>> Unknown
>> opticc 0043BEFA cor_mat_ 220
>> sph-UPcor_tmp.f
>> opticc 0041D3A5 MAIN__460
>> opmain.f
>> opticc 004036AC Unknown Unknown
>> Unknown
>> libc.so.6 2B34A030CC36 Unknown Unknown
>> Unknown
>> opticc 00403589 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 > > 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: bl...@theochem.tuwien.ac.at
>> WIEN2k: http://www.wien2k.at
>> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
>>
>> --
>>
>> ___
>> Wien mailing list
>> Wi
Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
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
2.04731416E-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 PCRoutineLineSource
opticc 004E9ABD Unknown Unknown Unknown
opticc 004E85C5 Unknown Unknown Unknown
opticc 00492599 Unknown Unknown Unknown
opticc 00451DCA Unknown Unknown Unknown
opticc 004515C0 Unknown Unknown Unknown
opticc 0047126B Unknown Unknown Unknown
opticc 0046E60E Unknown Unknown Unknown
opticc 0043BEFA cor_mat_ 220
sph-UPcor_tmp.f
opticc 0041D3A5 MAIN__460 opmain.f
opticc 004036AC Unknown Unknown Unknown
libc.so.6 2B34A030CC36 Unknown Unknown Unknown
opticc 00403589 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 mailto:pbl...@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: bl...@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
---
Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
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
2.04731416E-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 PCRoutineLineSource
opticc 004E9ABD Unknown Unknown Unknown
opticc 004E85C5 Unknown Unknown Unknown
opticc 00492599 Unknown Unknown Unknown
opticc 00451DCA Unknown Unknown Unknown
opticc 004515C0 Unknown Unknown Unknown
opticc 0047126B Unknown Unknown Unknown
opticc 0046E60E Unknown Unknown Unknown
opticc 0043BEFA cor_mat_ 220
sph-UPcor_tmp.f
opticc 0041D3A5 MAIN__460 opmain.f
opticc 004036AC Unknown Unknown Unknown
libc.so.6 2B34A030CC36 Unknown Unknown Unknown
opticc 00403589 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 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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
___
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SEARCH the MAILING-LIST at:
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Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
Dear Gavin Abo,
Thank you for your suggestions. I shall try this and see if it can remove
the error.
Thanks again,
Santu Baidya
On 15 May 2015 at 20:33, Gavin Abo wrote:
> An additional comment:
>
> I have seen that input conversion error before when IPRINT in case.inc was
> set to 1 for only "some" atoms. Setting IPRINT = 1 for "all" atoms in the
> case.inc file seemed to remove the error.
>
>
> On 5/15/2015 1:23 AM, Peter Blaha wrote:
>
>> You cannot do XMCD without spin-orbit coupling.
>>
>> You NEVER added a line with lapwso in your description of what you
>> actually did and also the lapw2 step (-fermi) is missing.
>>
>> Please check carefully the UG and previous posts on the EXACT sequence of
>> commands.
>>
>> If this does not help, send us the EXACT list of commands you entered !!
>>
>>
>> Am 15.05.2015 um 09:01 schrieb Santu Baidya:
>>
>>> Dear Prof. Blaha,Gavin Abo andXavier Rocquefelte*,*
>>> ** Thank you for your suggestions. As you see from my previous mail I
>>> first did GGA+U+SO calculation for XMCD of Co L23 edge.
>>> It did not work and I moved to GGA+U cal.
>>>
>>> I first did scf calculation under GGA+U+SO. then ran these commands as
>>> i see from forum.
>>> a) runsp -so -dm -orb -c -s lapw1 -e lcore
>>> b) x kgen -so (for dense grid)
>>> c) x lapw1 -up/dn -orb -p(for eigenvalues)
>>> d) Edit case.inop with xtra line "XMCD 1 L23" as it is first atom
>>> e) x optic -so -up
>>>
>>> Then the problem comes with error...
>>>
>>> running OPTIC in parallel mode
>>> [1] 24537
>>> forrtl: severe (64): input conversion error, unit 35, file
>>> /users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfup
>>> Image PCRoutine LineSource
>>> opticc 004E9ABD Unknown Unknown Unknown
>>> opticc 004E85C5 Unknown Unknown Unknown
>>> opticc 00492599 Unknown Unknown Unknown
>>> opticc 00451DCA Unknown Unknown Unknown
>>> opticc 004515C0 Unknown Unknown Unknown
>>> opticc 0047126B Unknown Unknown Unknown
>>> opticc 0046E60E Unknown Unknown Unknown
>>> opticc 0043BEFA cor_mat_ 220
>>> sph-UPcor_tmp.f
>>> opticc 0041D3A5 MAIN__ 460 opmain.f
>>> opticc 004036AC Unknown Unknown Unknown
>>> libc.so.6 2AF40916AC36 Unknown Unknown Unknown
>>> opticc 00403589 Unknown Unknown Unknown
>>> [1] + Done ( cd $PWD; $t $exe
>>> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
>>> [1] 24543
>>> OPTIC - ERROR
>>> [1] + Done ( cd $PWD; $t $exe
>>> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
>>> ** OPTIC crashed!
>>> 0.036u 0.024s 0:05.26 0.9%0+0k 0+1016io 0pf+0w
>>> error: command /home/santu/wien2k/14/opticcpara -up -c -so upoptic.def
>>>failed
>>>
>>>
>>> That is why I moved to normal GGA+U calculation and got again problem in
>>> optic and posted in forum.
>>>
>>> I would like to mention here when I did not add line "XMCD 1 L23" in
>>> case.inop optic program ran without any problem.
>>>
>>>
>>> So please suggest me to know the problem here and solve it.
>>>
>>> Thankin you,
>>>
>>> Santu Baidya
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> On 15 May 2015 at 11:59, Peter Blaha >> > wrote:
>>>
>>> You need spin-orbit coupling for xmcd
>>>
>>> Am 14.05.2015 um 20:58 schrieb Santu Baidya:
>>>
>>> Dear Prof. Blaha and Wien2k users,
>>>
>>> I am using wien2k version WIEN2k_14.1 (Release 8/9/2014)
>>> for calculating xmcd spectra of Co L23 edge for 8 atoms system.
>>> So I generated case.struct file. The did normal
>>> GGA+U spin polarized calculation using "runsp_lapw -orb -p".
>>>
>>> Then I ran few commands as mentioned in userguide and wien2k
>>> forum:
>>> 1) x kgen -p (for denser grid)
>>> 2) x lapw1 -orb -up/dn -p (for eigenvalue calculations)
>>> 3) x lapw2 -fermi -up/dn -p (for fermi energy calculation)
>>> 4) editing case.inop file with additional line "XMCD 1 L23"
>>> 5) x optic -orb -up -p
>>>
>>> Before optic it ran very well. But after running optic it
>>> crashes with error:
>>>
>>> running OPTIC in parallel mode
>>> [1] 13265
>>> [1] + Done ( cd $PWD; $t $exe
>>> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
>>> [1] 13273
>>> [1] + Done ( cd $PWD; $t $exe
>>> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
>>> [1] 13281
>>> [1] + Done ( cd $PWD; $t $exe
>>> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
>>> [1] 13289
>>> [1] + Done (
Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
An additional comment:
I have seen that input conversion error before when IPRINT in case.inc
was set to 1 for only "some" atoms. Setting IPRINT = 1 for "all" atoms
in the case.inc file seemed to remove the error.
On 5/15/2015 1:23 AM, Peter Blaha wrote:
You cannot do XMCD without spin-orbit coupling.
You NEVER added a line with lapwso in your description of what you
actually did and also the lapw2 step (-fermi) is missing.
Please check carefully the UG and previous posts on the EXACT sequence
of commands.
If this does not help, send us the EXACT list of commands you entered !!
Am 15.05.2015 um 09:01 schrieb Santu Baidya:
Dear Prof. Blaha,Gavin Abo andXavier Rocquefelte*,*
** Thank you for your suggestions. As you see from my previous mail I
first did GGA+U+SO calculation for XMCD of Co L23 edge.
It did not work and I moved to GGA+U cal.
I first did scf calculation under GGA+U+SO. then ran these commands as
i see from forum.
a) runsp -so -dm -orb -c -s lapw1 -e lcore
b) x kgen -so (for dense grid)
c) x lapw1 -up/dn -orb -p(for eigenvalues)
d) Edit case.inop with xtra line "XMCD 1 L23" as it is first atom
e) x optic -so -up
Then the problem comes with error...
running OPTIC in parallel mode
[1] 24537
forrtl: severe (64): input conversion error, unit 35, file
/users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfup
Image PCRoutine LineSource
opticc 004E9ABD Unknown Unknown Unknown
opticc 004E85C5 Unknown Unknown Unknown
opticc 00492599 Unknown Unknown Unknown
opticc 00451DCA Unknown Unknown Unknown
opticc 004515C0 Unknown Unknown Unknown
opticc 0047126B Unknown Unknown Unknown
opticc 0046E60E Unknown Unknown Unknown
opticc 0043BEFA cor_mat_ 220
sph-UPcor_tmp.f
opticc 0041D3A5 MAIN__ 460 opmain.f
opticc 004036AC Unknown Unknown Unknown
libc.so.6 2AF40916AC36 Unknown Unknown Unknown
opticc 00403589 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
[1] 24543
OPTIC - ERROR
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
** OPTIC crashed!
0.036u 0.024s 0:05.26 0.9%0+0k 0+1016io 0pf+0w
error: command /home/santu/wien2k/14/opticcpara -up -c -so upoptic.def
failed
That is why I moved to normal GGA+U calculation and got again problem in
optic and posted in forum.
I would like to mention here when I did not add line "XMCD 1 L23" in
case.inop optic program ran without any problem.
So please suggest me to know the problem here and solve it.
Thankin you,
Santu Baidya
On 15 May 2015 at 11:59, Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>> wrote:
You need spin-orbit coupling for xmcd
Am 14.05.2015 um 20:58 schrieb Santu Baidya:
Dear Prof. Blaha and Wien2k users,
I am using wien2k version WIEN2k_14.1 (Release 8/9/2014)
for calculating xmcd spectra of Co L23 edge for 8 atoms system.
So I generated case.struct file. The did normal
GGA+U spin polarized calculation using "runsp_lapw -orb -p".
Then I ran few commands as mentioned in userguide and wien2k
forum:
1) x kgen -p (for denser grid)
2) x lapw1 -orb -up/dn -p (for eigenvalue calculations)
3) x lapw2 -fermi -up/dn -p (for fermi energy calculation)
4) editing case.inop file with additional line "XMCD 1 L23"
5) x optic -orb -up -p
Before optic it ran very well. But after running optic it
crashes with error:
running OPTIC in parallel mode
[1] 13265
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
[1] 13273
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
[1] 13281
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
[1] 13289
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
[1] 13295
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
** OPTIC crashed!
0.016u 0.032s 0:05.26 0.7%0+0k 0+840io 0pf+0w
error: command /home/santu/wien2k/14/opticcpara -up -c
upoptic.def failed
After looking into other such error in wen2k forum I do not find
its solution which led me to report it in the forum and asking
for solution if known. My system has only 8
ato
Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
You cannot do XMCD without spin-orbit coupling.
You NEVER added a line with lapwso in your description of what you
actually did and also the lapw2 step (-fermi) is missing.
Please check carefully the UG and previous posts on the EXACT sequence
of commands.
If this does not help, send us the EXACT list of commands you entered !!
Am 15.05.2015 um 09:01 schrieb Santu Baidya:
Dear Prof. Blaha,Gavin Abo andXavier Rocquefelte*,*
** Thank you for your suggestions. As you see from my previous mail I
first did GGA+U+SO calculation for XMCD of Co L23 edge.
It did not work and I moved to GGA+U cal.
I first did scf calculation under GGA+U+SO. then ran these commands as
i see from forum.
a) runsp -so -dm -orb -c -s lapw1 -e lcore
b) x kgen -so (for dense grid)
c) x lapw1 -up/dn -orb -p(for eigenvalues)
d) Edit case.inop with xtra line "XMCD 1 L23" as it is first atom
e) x optic -so -up
Then the problem comes with error...
running OPTIC in parallel mode
[1] 24537
forrtl: severe (64): input conversion error, unit 35, file
/users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfup
Image PCRoutineLineSource
opticc 004E9ABD Unknown Unknown Unknown
opticc 004E85C5 Unknown Unknown Unknown
opticc 00492599 Unknown Unknown Unknown
opticc 00451DCA Unknown Unknown Unknown
opticc 004515C0 Unknown Unknown Unknown
opticc 0047126B Unknown Unknown Unknown
opticc 0046E60E Unknown Unknown Unknown
opticc 0043BEFA cor_mat_ 220
sph-UPcor_tmp.f
opticc 0041D3A5 MAIN__460 opmain.f
opticc 004036AC Unknown Unknown Unknown
libc.so.6 2AF40916AC36 Unknown Unknown Unknown
opticc 00403589 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
[1] 24543
OPTIC - ERROR
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
** OPTIC crashed!
0.036u 0.024s 0:05.26 0.9%0+0k 0+1016io 0pf+0w
error: command /home/santu/wien2k/14/opticcpara -up -c -so upoptic.def
failed
That is why I moved to normal GGA+U calculation and got again problem in
optic and posted in forum.
I would like to mention here when I did not add line "XMCD 1 L23" in
case.inop optic program ran without any problem.
So please suggest me to know the problem here and solve it.
Thankin you,
Santu Baidya
On 15 May 2015 at 11:59, Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>> wrote:
You need spin-orbit coupling for xmcd
Am 14.05.2015 um 20:58 schrieb Santu Baidya:
Dear Prof. Blaha and Wien2k users,
I am using wien2k version WIEN2k_14.1 (Release 8/9/2014)
for calculating xmcd spectra of Co L23 edge for 8 atoms system.
So I generated case.struct file. The did normal
GGA+U spin polarized calculation using "runsp_lapw -orb -p".
Then I ran few commands as mentioned in userguide and wien2k forum:
1) x kgen -p (for denser grid)
2) x lapw1 -orb -up/dn -p (for eigenvalue calculations)
3) x lapw2 -fermi -up/dn -p (for fermi energy calculation)
4) editing case.inop file with additional line "XMCD 1 L23"
5) x optic -orb -up -p
Before optic it ran very well. But after running optic it
crashes with error:
running OPTIC in parallel mode
[1] 13265
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
[1] 13273
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
[1] 13281
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
[1] 13289
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
[1] 13295
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
** OPTIC crashed!
0.016u 0.032s 0:05.26 0.7%0+0k 0+840io 0pf+0w
error: command /home/santu/wien2k/14/opticcpara -up -c
upoptic.def failed
After looking into other such error in wen2k forum I do not find
its solution which led me to report it in the forum and asking
for solution if known. My system has only 8
atoms which is not big. So why should it crash
Even I tried in GGA+
Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
Dear Prof. Blaha,Gavin Abo andXavier Rocquefelte*,*
Thank you for your suggestions. As you see from my previous
mail I first did GGA+U+SO calculation for XMCD of Co L23 edge.
It did not work and I moved to GGA+U cal.
I first did scf calculation under GGA+U+SO. then ran these commands as i
see from forum.
a) runsp -so -dm -orb -c -s lapw1 -e lcore
b) x kgen -so (for dense grid)
c) x lapw1 -up/dn -orb -p(for eigenvalues)
d) Edit case.inop with xtra line "XMCD 1 L23" as it is first atom
e) x optic -so -up
Then the problem comes with error...
running OPTIC in parallel mode
[1] 24537
forrtl: severe (64): input conversion error, unit 35, file
/users/santu/ProjectCoxOy/AFM-A-CoO/GGA+U+SO/xmcd/try/CoO/CoO.corewfup
Image PCRoutineLineSource
opticc 004E9ABD Unknown Unknown Unknown
opticc 004E85C5 Unknown Unknown Unknown
opticc 00492599 Unknown Unknown Unknown
opticc 00451DCA Unknown Unknown Unknown
opticc 004515C0 Unknown Unknown Unknown
opticc 0047126B Unknown Unknown Unknown
opticc 0046E60E Unknown Unknown Unknown
opticc 0043BEFA cor_mat_ 220
sph-UPcor_tmp.f
opticc 0041D3A5 MAIN__460 opmain.f
opticc 004036AC Unknown Unknown Unknown
libc.so.6 2AF40916AC36 Unknown Unknown Unknown
opticc 00403589 Unknown Unknown Unknown
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> ...
[1] 24543
OPTIC - ERROR
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> ...
** OPTIC crashed!
0.036u 0.024s 0:05.26 0.9% 0+0k 0+1016io 0pf+0w
error: command /home/santu/wien2k/14/opticcpara -up -c -so upoptic.def
failed
That is why I moved to normal GGA+U calculation and got again problem in
optic and posted in forum.
I would like to mention here when I did not add line "XMCD 1 L23" in
case.inop optic program ran without any problem.
So please suggest me to know the problem here and solve it.
Thankin you,
Santu Baidya
On 15 May 2015 at 11:59, Peter Blaha wrote:
> You need spin-orbit coupling for xmcd
>
> Am 14.05.2015 um 20:58 schrieb Santu Baidya:
>
>> Dear Prof. Blaha and Wien2k users,
>>
>> I am using wien2k version WIEN2k_14.1 (Release 8/9/2014) for
>> calculating xmcd spectra of Co L23 edge for 8 atoms system. So I generated
>> case.struct file. The did normal
>> GGA+U spin polarized calculation using "runsp_lapw -orb -p".
>>
>> Then I ran few commands as mentioned in userguide and wien2k forum:
>> 1) x kgen -p (for denser grid)
>> 2) x lapw1 -orb -up/dn -p (for eigenvalue calculations)
>> 3) x lapw2 -fermi -up/dn -p (for fermi energy calculation)
>> 4) editing case.inop file with additional line "XMCD 1 L23"
>> 5) x optic -orb -up -p
>>
>> Before optic it ran very well. But after running optic it crashes with
>> error:
>>
>> running OPTIC in parallel mode
>> [1] 13265
>> [1] + Done ( cd $PWD; $t $exe
>> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
>> [1] 13273
>> [1] + Done ( cd $PWD; $t $exe
>> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
>> [1] 13281
>> [1] + Done ( cd $PWD; $t $exe
>> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
>> [1] 13289
>> [1] + Done ( cd $PWD; $t $exe
>> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
>> [1] 13295
>> [1] + Done ( cd $PWD; $t $exe
>> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
>> ** OPTIC crashed!
>> 0.016u 0.032s 0:05.26 0.7%0+0k 0+840io 0pf+0w
>> error: command /home/santu/wien2k/14/opticcpara -up -c upoptic.def
>> failed
>>
>> After looking into other such error in wen2k forum I do not find its
>> solution which led me to report it in the forum and asking for solution if
>> known. My system has only 8
>> atoms which is not big. So why should it crash
>> Even I tried in GGA+U+SO calculation I got same problem which led me to
>> do normal GGA+U calculation for trial. But it gives me same "optic crash".
>>
>>
>> I would like to request you to help me to solve this problem in running
>> optic program. Is wien2k optic program is unstable for XMCD calculation ?!
>>
>>
>> Thanking you in advance,
>>
>> Santu Baidya
>> University of Duisburg
>> Germany
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LI
Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
You need spin-orbit coupling for xmcd
Am 14.05.2015 um 20:58 schrieb Santu Baidya:
Dear Prof. Blaha and Wien2k users,
I am using wien2k version WIEN2k_14.1 (Release 8/9/2014) for calculating
xmcd spectra of Co L23 edge for 8 atoms system. So I generated case.struct
file. The did normal
GGA+U spin polarized calculation using "runsp_lapw -orb -p".
Then I ran few commands as mentioned in userguide and wien2k forum:
1) x kgen -p (for denser grid)
2) x lapw1 -orb -up/dn -p (for eigenvalue calculations)
3) x lapw2 -fermi -up/dn -p (for fermi energy calculation)
4) editing case.inop file with additional line "XMCD 1 L23"
5) x optic -orb -up -p
Before optic it ran very well. But after running optic it crashes with error:
running OPTIC in parallel mode
[1] 13265
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >> ...
[1] 13273
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >> ...
[1] 13281
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >> ...
[1] 13289
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >> ...
[1] 13295
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >> ...
** OPTIC crashed!
0.016u 0.032s 0:05.26 0.7%0+0k 0+840io 0pf+0w
error: command /home/santu/wien2k/14/opticcpara -up -c upoptic.def failed
After looking into other such error in wen2k forum I do not find its solution
which led me to report it in the forum and asking for solution if known. My
system has only 8
atoms which is not big. So why should it crash
Even I tried in GGA+U+SO calculation I got same problem which led me to do normal GGA+U
calculation for trial. But it gives me same "optic crash".
I would like to request you to help me to solve this problem in running optic
program. Is wien2k optic program is unstable for XMCD calculation ?!
Thanking you in advance,
Santu Baidya
University of Duisburg
Germany
___
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--
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
-
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Re: [Wien] Wien2k OPTIC crashing for XMCD calculation
Did you try without the parallel version of WIEN2k?
If the calculation is fast it will be an easy way to figure out if the problem
is related to "optic program" or its parallel version. Indeed, the last step of
the parallel version of optic program is to gather all the data and I remember
that I had a similar problem long time ago (but only with the parallel version
... look at opticpara and the way the symmat file is generated using cat
command).
Cheers
Xavier
Santu Baidya a écrit :
> Dear Prof. Blaha and Wien2k users,
>
> I am using wien2k version WIEN2k_14.1 (Release 8/9/2014) for calculating
> xmcd spectra of Co L23 edge for 8 atoms system. So I generated case.struct
> file. The did normal GGA+U spin polarized calculation using "runsp_lapw
> -orb -p".
>
> Then I ran few commands as mentioned in userguide and wien2k forum:
> 1) x kgen -p (for denser grid)
> 2) x lapw1 -orb -up/dn -p (for eigenvalue calculations)
> 3) x lapw2 -fermi -up/dn -p (for fermi energy calculation)
> 4) editing case.inop file with additional line "XMCD 1 L23"
> 5) x optic -orb -up -p
>
> Before optic it ran very well. But after running optic it crashes with
> error:
>
> running OPTIC in parallel mode
> [1] 13265
> [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
> rm -f .lock_$lockfile[$p] ) >> ...
> [1] 13273
> [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
> rm -f .lock_$lockfile[$p] ) >> ...
> [1] 13281
> [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
> rm -f .lock_$lockfile[$p] ) >> ...
> [1] 13289
> [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
> rm -f .lock_$lockfile[$p] ) >> ...
> [1] 13295
> [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
> rm -f .lock_$lockfile[$p] ) >> ...
> ** OPTIC crashed!
> 0.016u 0.032s 0:05.26 0.7% 0+0k 0+840io 0pf+0w
> error: command /home/santu/wien2k/14/opticcpara -up -c upoptic.def
> failed
>
> After looking into other such error in wen2k forum I do not find its
> solution which led me to report it in the forum and asking for solution if
> known. My system has only 8 atoms which is not big. So why should it crash
>
> Even I tried in GGA+U+SO calculation I got same problem which led me to do
> normal GGA+U calculation for trial. But it gives me same "optic crash".
>
>
> I would like to request you to help me to solve this problem in running
> optic program. Is wien2k optic program is unstable for XMCD calculation ?!
>
>
> Thanking you in advance,
>
> Santu Baidya
> University of Duisburg
> Germany
>___
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[Wien] Wien2k OPTIC crashing for XMCD calculation
Dear Prof. Blaha and Wien2k users,
I am using wien2k version WIEN2k_14.1 (Release 8/9/2014) for calculating
xmcd spectra of Co L23 edge for 8 atoms system. So I generated case.struct
file. The did normal GGA+U spin polarized calculation using "runsp_lapw
-orb -p".
Then I ran few commands as mentioned in userguide and wien2k forum:
1) x kgen -p (for denser grid)
2) x lapw1 -orb -up/dn -p (for eigenvalue calculations)
3) x lapw2 -fermi -up/dn -p (for fermi energy calculation)
4) editing case.inop file with additional line "XMCD 1 L23"
5) x optic -orb -up -p
Before optic it ran very well. But after running optic it crashes with
error:
running OPTIC in parallel mode
[1] 13265
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> ...
[1] 13273
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> ...
[1] 13281
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> ...
[1] 13289
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> ...
[1] 13295
[1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> ...
** OPTIC crashed!
0.016u 0.032s 0:05.26 0.7% 0+0k 0+840io 0pf+0w
error: command /home/santu/wien2k/14/opticcpara -up -c upoptic.def
failed
After looking into other such error in wen2k forum I do not find its
solution which led me to report it in the forum and asking for solution if
known. My system has only 8 atoms which is not big. So why should it crash
Even I tried in GGA+U+SO calculation I got same problem which led me to do
normal GGA+U calculation for trial. But it gives me same "optic crash".
I would like to request you to help me to solve this problem in running
optic program. Is wien2k optic program is unstable for XMCD calculation ?!
Thanking you in advance,
Santu Baidya
University of Duisburg
Germany
___
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