Re: [Wien] Optic

[Gavin Abo]

A previous post said there is simple mathematics in:


Optical Properties of Solids, Mark Fox [1,2]


Some other references that might be of interest:


Solid State Physics, Part II: Optical Properties of Solids, Mildred S. 
Dresselhaus, MIT Class Notes [3]


Optical Properties of Solids, Frederick Wooten [4]


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01837.html


[2] 
https://global.oup.com/academic/product/optical-properties-of-solids-9780199573363?cc=us=en;


[3] http://web.mit.edu/6.732/www/opt.pdf

[4] https://archive.org/details/OpticalPropertiesOfSolids

[5] http://susi.theochem.tuwien.ac.at/onlineworkshop/RL-optic.pdf

[6] 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/optic_handout.pdf


[7] 
https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Blaha_Rocquefelte_optics.pdf


[8] 
http://susi.theochem.tuwien.ac.at/events/ws2006/Optics_Vienna_April_2006.pdf


[9] 
http://susi.theochem.tuwien.ac.at/events/ws2008/talks/Ambrosch-Optics.pdf



On 5/6/2019 5:50 PM, delamora wrote:

Dear WIEN2k community;
I am trying to learn about the optical properties that can be 
calculated, I have the papers of Claudia Ambrosch-Draxl (usersguide), 
but they are quite complicated.
Is there a text where one can learn about this subject without too 
many equations?


Cheers

Pablo
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Re: [Wien] Optic

[Peter Blaha]

I can very much recommend the transparencies from X. Rocquefelte about 
optics at the last wien2k workshop.


It explains beautifully the physics of the real and imaginary part of 
epsilon (or related quantities) in relation to various "color"-phenomena.


Am 07.05.2019 um 01:50 schrieb delamora:

Dear WIEN2k community;
I am trying to learn about the optical properties that can be 
calculated, I have the papers of Claudia Ambrosch-Draxl (usersguide), 
but they are quite complicated.
Is there a text where one can learn about this subject without too many 
equations?


Cheers

Pablo

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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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


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[Wien] Optic

[delamora]

Dear WIEN2k community;
I am trying to learn about the optical properties that can be calculated, I 
have the papers of Claudia Ambrosch-Draxl (usersguide), but they are quite 
complicated.
Is there a text where one can learn about this subject without too many 
equations?

Cheers

Pablo
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Re: [Wien] Optic program error for XMCD calculation of Fe3O4

[Jose Maria Castillo]

Dear Prof. Blaha and Gavin Abo

Thank you for all your help. The XMCD option is now working without
problems for Fe_bcc and Fe3O4.  However, it seems to me that there is
a small error in the procedure of the user's guide to obtain the XMCD
spectrum. In order to get the correct XMCD spectrum, it is necessary
to execute
x lapw2 -fermi -so  -up / -dn
instead of
x lapw2 -fermi -up / -dn

I did this for Fe-bcc and Fe3O4,  and the XMCD spectra are consistent
with those reported.

Best regards!

José María Castillo Robles.
El vie., 6 de jul. de 2018 a la(s) 03:50, Peter Blaha
(pbl...@theochem.tuwien.ac.at) escribió:
>
> I could finally make the XMCD option working again. Several small errors
> were fixed in a preliminary way, because of a partial (incomplete) HELO
> implementation. HELOs are still not supported for XMCD. Cells with more
> than one atom should work now (I guess they never worked ??).
>
> However, I have not verified the results against previous versions (for
> bcc Fe), nor made other cross checks (eg. run bcc Fe in simple cubic
> structure with 2 atoms, ...). So please check.
>
> The modifications are too big to send them here.
>
> However, I'm ready now with WIEN2k_18, where these fixes will be
> included. The new release should come today/tomorrow, unless I find some
> more problems.
>
> Peter Blaha
>
> On 06/27/2018 02:40 PM, Jose Maria Castillo wrote:
> > Yes, I tried with bcc-Fe and I didn't have any problem.
> >
> > Best regards,
> >
> > José María Castillo Robles
> > El mié., 27 de jun. de 2018 a la(s) 03:34, Peter Blaha
> > (pbl...@theochem.tuwien.ac.at) escribió:
> >>
> >> Did you try bccFe ?? This runs for me (and I would like to get a hint if
> >> the problem comes from more atoms/cell or if your optics is not updated
> >> properly)
> >>
> >> On 06/27/2018 08:07 AM, Jose Maria Castillo wrote:
> >>> Dear Prof. Blaha,
> >>>
> >>> Thank you for your answer.  Yes, I used the patch that is in the 
> >>> following post:
> >>>
> >>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17555.html
> >>>
> >>> but I got the error that I mentioned.
> >>>
> >>> Best regards,
> >>>
> >>> José María Castillo Robles
> >>>
> >>> El mié., 27 de jun. de 2018 a la(s) 00:26, Peter Blaha
> >>> (pbl...@theochem.tuwien.ac.at) escribió:
> 
>  Did you search the mailinglist for recent threads about xmcd ?
> 
>  There was a patch for a severe bug mentioned just a few weeks ago.
> 
>  Regards
> 
>  Am 27.06.2018 um 07:11 schrieb Jose Maria Castillo:
> > Dear Prof. Blaha and Wien2k users,
> >
> > I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra of
> > Fe3O4 at the L23 edge for Fe.  First, I did a spin polarized
> > calculation using:
> >
> > init_lapw (using default settings)
> > runsp_lapw -ec 0.0001
> >
> > and then a calculation including spin orbit coupling. I ran the
> > following commands:
> >
> > initso_lapw (using default settings)
> > rm *.broyd*
> > runsp_lapw -so -ec 0.0001
> >
> > and I don't get any errors in the calculations. In both cases, the
> > Brillouin zone was sampled with 1000 k-points.
> >
> > After this, I ran the commands that are mentioned in the usersguide
> > (section 8.17 "OPTIC calculating optical properties") :
> >
> > 1. cp Fe3O4.struct Fe3O4.ksym
> > 2. x kgen -so -fbz
> > 3. change TOT to FERMI in Fe3O4.in2c and Fe3O4.in2
> > 4. put TETRA with value 101 in Fe3O4.in2c and Fe3O4.in2
> > 5. set IPRINT=1 in Fe3O4.inc
> > 6. rm *broyd*
> > 7. x lapw1 -up
> > 8. x lapw1 -dn
> > 9. x lapwso -up
> > 10. x lapw2 -fermi -up
> > 11. x lapw2 -fermi -dn
> > 12. x lcore -up
> > 13. x lcore -dn
> > 14. x optic -so -up
> >
> > Before optic program, it ran without errors, but after running optic
> > program it crashes with the following error:
> >
> >
> > user@machine:~/Fe3O4$ x optic -so -up
> > emin,emax,nbvalmax  -5.003.00   
> >   
> > XMCD selected for atom   2 L23
> > LSO=  T
> > forrtl: severe (64): input conversion error, unit 18, file
> > /home/user/Fe3O4/Fe3O4.vspup
> > Image  PCRoutineLine
> > Source
> > opticc 00436D53  Unknown   Unknown  
> > Unknown
> > opticc 0045C00A  Unknown   Unknown  
> > Unknown
> > opticc 00403709  atpar_ 62  
> > atpar_op.f
> > opticc 00429D22  cor_mat_  345
> > sph-UPcor_tmp.f
> > opticc 004112F1  MAIN__460  
> > opmain.f
> > opticc 00402BEE  Unknown   Unknown  
> > Unknown
> > libc-2.23.so   2AE5A5E03830  __libc_start_main 

Re: [Wien] Optic program error for XMCD calculation of Fe3O4

[Peter Blaha]

I could finally make the XMCD option working again. Several small errors 
were fixed in a preliminary way, because of a partial (incomplete) HELO 
implementation. HELOs are still not supported for XMCD. Cells with more 
than one atom should work now (I guess they never worked ??).


However, I have not verified the results against previous versions (for 
bcc Fe), nor made other cross checks (eg. run bcc Fe in simple cubic 
structure with 2 atoms, ...). So please check.


The modifications are too big to send them here.

However, I'm ready now with WIEN2k_18, where these fixes will be 
included. The new release should come today/tomorrow, unless I find some 
more problems.


Peter Blaha

On 06/27/2018 02:40 PM, Jose Maria Castillo wrote:

Yes, I tried with bcc-Fe and I didn't have any problem.

Best regards,

José María Castillo Robles
El mié., 27 de jun. de 2018 a la(s) 03:34, Peter Blaha
(pbl...@theochem.tuwien.ac.at) escribió:


Did you try bccFe ?? This runs for me (and I would like to get a hint if
the problem comes from more atoms/cell or if your optics is not updated
properly)

On 06/27/2018 08:07 AM, Jose Maria Castillo wrote:

Dear Prof. Blaha,

Thank you for your answer.  Yes, I used the patch that is in the following post:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17555.html

but I got the error that I mentioned.

Best regards,

José María Castillo Robles

El mié., 27 de jun. de 2018 a la(s) 00:26, Peter Blaha
(pbl...@theochem.tuwien.ac.at) escribió:


Did you search the mailinglist for recent threads about xmcd ?

There was a patch for a severe bug mentioned just a few weeks ago.

Regards

Am 27.06.2018 um 07:11 schrieb Jose Maria Castillo:

Dear Prof. Blaha and Wien2k users,

I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra of
Fe3O4 at the L23 edge for Fe.  First, I did a spin polarized
calculation using:

init_lapw (using default settings)
runsp_lapw -ec 0.0001

and then a calculation including spin orbit coupling. I ran the
following commands:

initso_lapw (using default settings)
rm *.broyd*
runsp_lapw -so -ec 0.0001

and I don't get any errors in the calculations. In both cases, the
Brillouin zone was sampled with 1000 k-points.

After this, I ran the commands that are mentioned in the usersguide
(section 8.17 "OPTIC calculating optical properties") :

1. cp Fe3O4.struct Fe3O4.ksym
2. x kgen -so -fbz
3. change TOT to FERMI in Fe3O4.in2c and Fe3O4.in2
4. put TETRA with value 101 in Fe3O4.in2c and Fe3O4.in2
5. set IPRINT=1 in Fe3O4.inc
6. rm *broyd*
7. x lapw1 -up
8. x lapw1 -dn
9. x lapwso -up
10. x lapw2 -fermi -up
11. x lapw2 -fermi -dn
12. x lcore -up
13. x lcore -dn
14. x optic -so -up

Before optic program, it ran without errors, but after running optic
program it crashes with the following error:


user@machine:~/Fe3O4$ x optic -so -up
emin,emax,nbvalmax  -5.003.00 

XMCD selected for atom   2 L23
LSO=  T
forrtl: severe (64): input conversion error, unit 18, file
/home/user/Fe3O4/Fe3O4.vspup
Image  PCRoutineLine
Source
opticc 00436D53  Unknown   Unknown  Unknown
opticc 0045C00A  Unknown   Unknown  Unknown
opticc 00403709  atpar_ 62  atpar_op.f
opticc 00429D22  cor_mat_  345
sph-UPcor_tmp.f
opticc 004112F1  MAIN__460  opmain.f
opticc 00402BEE  Unknown   Unknown  Unknown
libc-2.23.so   2AE5A5E03830  __libc_start_main Unknown  Unknown
opticc 00402AE9  Unknown   Unknown  Unknown
0.0u 0.0s 0:00.01 100.0% 0+0k 0+72io 0pf+0w
error: command   /home/user/WIEN2k_ifort/opticc upoptic.def   failed

In order to discard a problem with the structure, I tried to do the
XMCD calculation for two different solids (Fe3O4 and CeFe2)
and I got the same error. It looks like the format of Fe3O4.vspup is
not compatible with optic program.

I would like to ask for your help. I send you the input files for the
optic program, the output, as well as the error files.

Thanks in advance for your help.

Best regards!
José María Castillo Robles
-Inputs
Fe3O4.inop
9 1   number of k-points, first k-point
-5.0 3.0  Emin, Emax for matrix elements, NBvalMAX
XMCD 1 L23xmcd  atom_num edge
2 number of choices (columns in *outmat): 2: hex or tetrag. case
1 Re xx
3 Re zz
OFF   ON/OFF   writes MME to unit 4
---
Fe3O4.inc
1 0.00  1  NUMBER OF ORBITALS (EXCLUDING SPIN)
1,-1,2   ( N,KAPPA,OCCUP)
5 0.00  1  NUMBER OF ORBITALS (EXCLUDING SPIN)
1,-1,2   ( N,KAPPA,OCCUP)
2,-1,2  

Re: [Wien] Optic program error for XMCD calculation of Fe3O4

[Jose Maria Castillo]

Yes, I tried with bcc-Fe and I didn't have any problem.

Best regards,

José María Castillo Robles
El mié., 27 de jun. de 2018 a la(s) 03:34, Peter Blaha
(pbl...@theochem.tuwien.ac.at) escribió:
>
> Did you try bccFe ?? This runs for me (and I would like to get a hint if
> the problem comes from more atoms/cell or if your optics is not updated
> properly)
>
> On 06/27/2018 08:07 AM, Jose Maria Castillo wrote:
> > Dear Prof. Blaha,
> >
> > Thank you for your answer.  Yes, I used the patch that is in the following 
> > post:
> >
> > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17555.html
> >
> > but I got the error that I mentioned.
> >
> > Best regards,
> >
> > José María Castillo Robles
> >
> > El mié., 27 de jun. de 2018 a la(s) 00:26, Peter Blaha
> > (pbl...@theochem.tuwien.ac.at) escribió:
> >>
> >> Did you search the mailinglist for recent threads about xmcd ?
> >>
> >> There was a patch for a severe bug mentioned just a few weeks ago.
> >>
> >> Regards
> >>
> >> Am 27.06.2018 um 07:11 schrieb Jose Maria Castillo:
> >>> Dear Prof. Blaha and Wien2k users,
> >>>
> >>> I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra of
> >>> Fe3O4 at the L23 edge for Fe.  First, I did a spin polarized
> >>> calculation using:
> >>>
> >>> init_lapw (using default settings)
> >>> runsp_lapw -ec 0.0001
> >>>
> >>> and then a calculation including spin orbit coupling. I ran the
> >>> following commands:
> >>>
> >>> initso_lapw (using default settings)
> >>> rm *.broyd*
> >>> runsp_lapw -so -ec 0.0001
> >>>
> >>> and I don't get any errors in the calculations. In both cases, the
> >>> Brillouin zone was sampled with 1000 k-points.
> >>>
> >>> After this, I ran the commands that are mentioned in the usersguide
> >>> (section 8.17 "OPTIC calculating optical properties") :
> >>>
> >>> 1. cp Fe3O4.struct Fe3O4.ksym
> >>> 2. x kgen -so -fbz
> >>> 3. change TOT to FERMI in Fe3O4.in2c and Fe3O4.in2
> >>> 4. put TETRA with value 101 in Fe3O4.in2c and Fe3O4.in2
> >>> 5. set IPRINT=1 in Fe3O4.inc
> >>> 6. rm *broyd*
> >>> 7. x lapw1 -up
> >>> 8. x lapw1 -dn
> >>> 9. x lapwso -up
> >>> 10. x lapw2 -fermi -up
> >>> 11. x lapw2 -fermi -dn
> >>> 12. x lcore -up
> >>> 13. x lcore -dn
> >>> 14. x optic -so -up
> >>>
> >>> Before optic program, it ran without errors, but after running optic
> >>> program it crashes with the following error:
> >>>
> >>>
> >>> user@machine:~/Fe3O4$ x optic -so -up
> >>>emin,emax,nbvalmax  -5.003.00  
> >>>
> >>>XMCD selected for atom   2 L23
> >>>LSO=  T
> >>> forrtl: severe (64): input conversion error, unit 18, file
> >>> /home/user/Fe3O4/Fe3O4.vspup
> >>> Image  PCRoutineLine
> >>> Source
> >>> opticc 00436D53  Unknown   Unknown  
> >>> Unknown
> >>> opticc 0045C00A  Unknown   Unknown  
> >>> Unknown
> >>> opticc 00403709  atpar_ 62  
> >>> atpar_op.f
> >>> opticc 00429D22  cor_mat_  345
> >>> sph-UPcor_tmp.f
> >>> opticc 004112F1  MAIN__460  
> >>> opmain.f
> >>> opticc 00402BEE  Unknown   Unknown  
> >>> Unknown
> >>> libc-2.23.so   2AE5A5E03830  __libc_start_main Unknown  
> >>> Unknown
> >>> opticc 00402AE9  Unknown   Unknown  
> >>> Unknown
> >>> 0.0u 0.0s 0:00.01 100.0% 0+0k 0+72io 0pf+0w
> >>> error: command   /home/user/WIEN2k_ifort/opticc upoptic.def   failed
> >>>
> >>> In order to discard a problem with the structure, I tried to do the
> >>> XMCD calculation for two different solids (Fe3O4 and CeFe2)
> >>> and I got the same error. It looks like the format of Fe3O4.vspup is
> >>> not compatible with optic program.
> >>>
> >>> I would like to ask for your help. I send you the input files for the
> >>> optic program, the output, as well as the error files.
> >>>
> >>> Thanks in advance for your help.
> >>>
> >>> Best regards!
> >>> José María Castillo Robles
> >>> -Inputs
> >>> Fe3O4.inop
> >>> 9 1   number of k-points, first k-point
> >>> -5.0 3.0  Emin, Emax for matrix elements, NBvalMAX
> >>> XMCD 1 L23xmcd  atom_num edge
> >>> 2 number of choices (columns in *outmat): 2: hex or tetrag. 
> >>> case
> >>> 1 Re xx
> >>> 3 Re zz
> >>> OFF   ON/OFF   writes MME to unit 4
> >>> ---
> >>> Fe3O4.inc
> >>>1 0.00  1  NUMBER OF ORBITALS (EXCLUDING SPIN)
> >>> 1,-1,2   ( N,KAPPA,OCCUP)
> >>>5 0.00  1  NUMBER OF ORBITALS (EXCLUDING SPIN)
> >>> 1,-1,2   ( N,KAPPA,OCCUP)
> >>> 2,-1,2   ( N,KAPPA,OCCUP)
> >>> 2, 1,2   ( N,KAPPA,OCCUP)
> >>> 

Re: [Wien] Optic program error for XMCD calculation of Fe3O4

[Gavin Abo]

Yes, the problem seems to come from more atoms/cell.

I haven't had a chance to look further into it.  However, the top part 
of Fe3O4.vspup looks like this:


 TOTAL SPHERICAL POTENTIAL IN MT SPHERES   4.ITERATION
 NORM:  V*R

   ATOMNUMBER =  1
   NUMBER OF LM  1


   VLM(R) FOR L  0   M= 0

-1.612208136723E+01-1.612505614265E+01-1.612625490565E+01-1.612617348723E+01
   ...

Looks like there are 5 read statements between lines 53 and 62 in 
SRC_optic/atpar_op.f:


  READ(17+is,2032) ISCF <- Believe this may be reading the scf 
ITERATION number
  READ(17+is,1980)   <- Believe this is for eating one of the 
two blank lines before VLM(R) FOR L 0   M= 0
  READ(17+is,2000) IDUMMY <- Believe this eats the line for VLM(R) 
FOR L  0   M= 0
  READ(17+is,2031) <- Believe this eats the blank line after VLM(R) 
FOR L  0   M= 0
  READ(17+is,iform1) ( VR(J), J=1,JRI(JATOM) )  <- Believe this is 
designed to read the values -1.612208136723E+01-1.612505614265E+01 ...


I'm not seeing what reads the "NORM:  V*R" and the other 4 lines.  
Currently, I don't know, but my guess is that either the vsp[up/dn] 
format outputted by lapw0 changed or vsp[up/dn] may need to be generated 
differently to get a compatibility format to the read statements in 
atpar_op.f for optic.


On 6/27/2018 2:34 AM, Peter Blaha wrote:
Did you try bccFe ?? This runs for me (and I would like to get a hint 
if the problem comes from more atoms/cell or if your optics is not 
updated properly)
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Re: [Wien] Optic program error for XMCD calculation of Fe3O4

[Peter Blaha]

Did you try bccFe ?? This runs for me (and I would like to get a hint if 
the problem comes from more atoms/cell or if your optics is not updated 
properly)


On 06/27/2018 08:07 AM, Jose Maria Castillo wrote:

Dear Prof. Blaha,

Thank you for your answer.  Yes, I used the patch that is in the following post:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17555.html

but I got the error that I mentioned.

Best regards,

José María Castillo Robles

El mié., 27 de jun. de 2018 a la(s) 00:26, Peter Blaha
(pbl...@theochem.tuwien.ac.at) escribió:


Did you search the mailinglist for recent threads about xmcd ?

There was a patch for a severe bug mentioned just a few weeks ago.

Regards

Am 27.06.2018 um 07:11 schrieb Jose Maria Castillo:

Dear Prof. Blaha and Wien2k users,

I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra of
Fe3O4 at the L23 edge for Fe.  First, I did a spin polarized
calculation using:

init_lapw (using default settings)
runsp_lapw -ec 0.0001

and then a calculation including spin orbit coupling. I ran the
following commands:

initso_lapw (using default settings)
rm *.broyd*
runsp_lapw -so -ec 0.0001

and I don't get any errors in the calculations. In both cases, the
Brillouin zone was sampled with 1000 k-points.

After this, I ran the commands that are mentioned in the usersguide
(section 8.17 "OPTIC calculating optical properties") :

1. cp Fe3O4.struct Fe3O4.ksym
2. x kgen -so -fbz
3. change TOT to FERMI in Fe3O4.in2c and Fe3O4.in2
4. put TETRA with value 101 in Fe3O4.in2c and Fe3O4.in2
5. set IPRINT=1 in Fe3O4.inc
6. rm *broyd*
7. x lapw1 -up
8. x lapw1 -dn
9. x lapwso -up
10. x lapw2 -fermi -up
11. x lapw2 -fermi -dn
12. x lcore -up
13. x lcore -dn
14. x optic -so -up

Before optic program, it ran without errors, but after running optic
program it crashes with the following error:


user@machine:~/Fe3O4$ x optic -so -up
   emin,emax,nbvalmax  -5.003.00 

   XMCD selected for atom   2 L23
   LSO=  T
forrtl: severe (64): input conversion error, unit 18, file
/home/user/Fe3O4/Fe3O4.vspup
Image  PCRoutineLine
Source
opticc 00436D53  Unknown   Unknown  Unknown
opticc 0045C00A  Unknown   Unknown  Unknown
opticc 00403709  atpar_ 62  atpar_op.f
opticc 00429D22  cor_mat_  345
sph-UPcor_tmp.f
opticc 004112F1  MAIN__460  opmain.f
opticc 00402BEE  Unknown   Unknown  Unknown
libc-2.23.so   2AE5A5E03830  __libc_start_main Unknown  Unknown
opticc 00402AE9  Unknown   Unknown  Unknown
0.0u 0.0s 0:00.01 100.0% 0+0k 0+72io 0pf+0w
error: command   /home/user/WIEN2k_ifort/opticc upoptic.def   failed

In order to discard a problem with the structure, I tried to do the
XMCD calculation for two different solids (Fe3O4 and CeFe2)
and I got the same error. It looks like the format of Fe3O4.vspup is
not compatible with optic program.

I would like to ask for your help. I send you the input files for the
optic program, the output, as well as the error files.

Thanks in advance for your help.

Best regards!
José María Castillo Robles
-Inputs
Fe3O4.inop
9 1   number of k-points, first k-point
-5.0 3.0  Emin, Emax for matrix elements, NBvalMAX
XMCD 1 L23xmcd  atom_num edge
2 number of choices (columns in *outmat): 2: hex or tetrag. case
1 Re xx
3 Re zz
OFF   ON/OFF   writes MME to unit 4
---
Fe3O4.inc
   1 0.00  1  NUMBER OF ORBITALS (EXCLUDING SPIN)
1,-1,2   ( N,KAPPA,OCCUP)
   5 0.00  1  NUMBER OF ORBITALS (EXCLUDING SPIN)
1,-1,2   ( N,KAPPA,OCCUP)
2,-1,2   ( N,KAPPA,OCCUP)
2, 1,2   ( N,KAPPA,OCCUP)
2,-2,4   ( N,KAPPA,OCCUP)
3,-1,2   ( N,KAPPA,OCCUP)
   5 0.00  1  NUMBER OF ORBITALS (EXCLUDING SPIN)
1,-1,2   ( N,KAPPA,OCCUP)
2,-1,2   ( N,KAPPA,OCCUP)
2, 1,2   ( N,KAPPA,OCCUP)
2,-2,4   ( N,KAPPA,OCCUP)
3,-1,2   ( N,KAPPA,OCCUP)
   0
-
Fe3O4.in2c and Fe3O4.in2
FERMI   (TOT,FOR,QTL,EFG,FERMI)
 -12.0   132.0   0.50 0.05  1   EMIN, NE, ESEPERMIN, ESEPER0, iqtls
TETRA101(GAUSS,ROOT,TEMP,TETRA,ALL  eval)
0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4
-4 4  5 1 -5 1  5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
0 0  2 0  2 2 -2 2  4 0  4 2 -4 2  4 4 -4 4  6 0  6 2 -6 2  6 4 -6 4  6 6 
-6 6
0 0  2 0 -3 2  4 0  4 4 -5 2  6 0  6 4
   

Re: [Wien] Optic program error for XMCD calculation of Fe3O4

[Jose Maria Castillo]

Dear Prof. Blaha,

Thank you for your answer.  Yes, I used the patch that is in the following post:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17555.html

but I got the error that I mentioned.

Best regards,

José María Castillo Robles

El mié., 27 de jun. de 2018 a la(s) 00:26, Peter Blaha
(pbl...@theochem.tuwien.ac.at) escribió:
>
> Did you search the mailinglist for recent threads about xmcd ?
>
> There was a patch for a severe bug mentioned just a few weeks ago.
>
> Regards
>
> Am 27.06.2018 um 07:11 schrieb Jose Maria Castillo:
> > Dear Prof. Blaha and Wien2k users,
> >
> > I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra of
> > Fe3O4 at the L23 edge for Fe.  First, I did a spin polarized
> > calculation using:
> >
> > init_lapw (using default settings)
> > runsp_lapw -ec 0.0001
> >
> > and then a calculation including spin orbit coupling. I ran the
> > following commands:
> >
> > initso_lapw (using default settings)
> > rm *.broyd*
> > runsp_lapw -so -ec 0.0001
> >
> > and I don't get any errors in the calculations. In both cases, the
> > Brillouin zone was sampled with 1000 k-points.
> >
> > After this, I ran the commands that are mentioned in the usersguide
> > (section 8.17 "OPTIC calculating optical properties") :
> >
> > 1. cp Fe3O4.struct Fe3O4.ksym
> > 2. x kgen -so -fbz
> > 3. change TOT to FERMI in Fe3O4.in2c and Fe3O4.in2
> > 4. put TETRA with value 101 in Fe3O4.in2c and Fe3O4.in2
> > 5. set IPRINT=1 in Fe3O4.inc
> > 6. rm *broyd*
> > 7. x lapw1 -up
> > 8. x lapw1 -dn
> > 9. x lapwso -up
> > 10. x lapw2 -fermi -up
> > 11. x lapw2 -fermi -dn
> > 12. x lcore -up
> > 13. x lcore -dn
> > 14. x optic -so -up
> >
> > Before optic program, it ran without errors, but after running optic
> > program it crashes with the following error:
> >
> >
> > user@machine:~/Fe3O4$ x optic -so -up
> >   emin,emax,nbvalmax  -5.003.00 
> > 
> >   XMCD selected for atom   2 L23
> >   LSO=  T
> > forrtl: severe (64): input conversion error, unit 18, file
> > /home/user/Fe3O4/Fe3O4.vspup
> > Image  PCRoutineLine
> > Source
> > opticc 00436D53  Unknown   Unknown  Unknown
> > opticc 0045C00A  Unknown   Unknown  Unknown
> > opticc 00403709  atpar_ 62  
> > atpar_op.f
> > opticc 00429D22  cor_mat_  345
> > sph-UPcor_tmp.f
> > opticc 004112F1  MAIN__460  opmain.f
> > opticc 00402BEE  Unknown   Unknown  Unknown
> > libc-2.23.so   2AE5A5E03830  __libc_start_main Unknown  Unknown
> > opticc 00402AE9  Unknown   Unknown  Unknown
> > 0.0u 0.0s 0:00.01 100.0% 0+0k 0+72io 0pf+0w
> > error: command   /home/user/WIEN2k_ifort/opticc upoptic.def   failed
> >
> > In order to discard a problem with the structure, I tried to do the
> > XMCD calculation for two different solids (Fe3O4 and CeFe2)
> > and I got the same error. It looks like the format of Fe3O4.vspup is
> > not compatible with optic program.
> >
> > I would like to ask for your help. I send you the input files for the
> > optic program, the output, as well as the error files.
> >
> > Thanks in advance for your help.
> >
> > Best regards!
> > José María Castillo Robles
> > -Inputs
> > Fe3O4.inop
> > 9 1   number of k-points, first k-point
> > -5.0 3.0  Emin, Emax for matrix elements, NBvalMAX
> > XMCD 1 L23xmcd  atom_num edge
> > 2 number of choices (columns in *outmat): 2: hex or tetrag. case
> > 1 Re xx
> > 3 Re zz
> > OFF   ON/OFF   writes MME to unit 4
> > ---
> > Fe3O4.inc
> >   1 0.00  1  NUMBER OF ORBITALS (EXCLUDING SPIN)
> > 1,-1,2   ( N,KAPPA,OCCUP)
> >   5 0.00  1  NUMBER OF ORBITALS (EXCLUDING SPIN)
> > 1,-1,2   ( N,KAPPA,OCCUP)
> > 2,-1,2   ( N,KAPPA,OCCUP)
> > 2, 1,2   ( N,KAPPA,OCCUP)
> > 2,-2,4   ( N,KAPPA,OCCUP)
> > 3,-1,2   ( N,KAPPA,OCCUP)
> >   5 0.00  1  NUMBER OF ORBITALS (EXCLUDING SPIN)
> > 1,-1,2   ( N,KAPPA,OCCUP)
> > 2,-1,2   ( N,KAPPA,OCCUP)
> > 2, 1,2   ( N,KAPPA,OCCUP)
> > 2,-2,4   ( N,KAPPA,OCCUP)
> > 3,-1,2   ( N,KAPPA,OCCUP)
> >   0
> > -
> > Fe3O4.in2c and Fe3O4.in2
> > FERMI   (TOT,FOR,QTL,EFG,FERMI)
> > -12.0   132.0   0.50 0.05  1   EMIN, NE, ESEPERMIN, ESEPER0, iqtls
> > TETRA101(GAUSS,ROOT,TEMP,TETRA,ALL  eval)
> >0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 

Re: [Wien] Optic program error for XMCD calculation of Fe3O4

[Peter Blaha]

Did you search the mailinglist for recent threads about xmcd ?

There was a patch for a severe bug mentioned just a few weeks ago.

Regards

Am 27.06.2018 um 07:11 schrieb Jose Maria Castillo:

Dear Prof. Blaha and Wien2k users,

I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra of
Fe3O4 at the L23 edge for Fe.  First, I did a spin polarized
calculation using:

init_lapw (using default settings)
runsp_lapw -ec 0.0001

and then a calculation including spin orbit coupling. I ran the
following commands:

initso_lapw (using default settings)
rm *.broyd*
runsp_lapw -so -ec 0.0001

and I don't get any errors in the calculations. In both cases, the
Brillouin zone was sampled with 1000 k-points.

After this, I ran the commands that are mentioned in the usersguide
(section 8.17 "OPTIC calculating optical properties") :

1. cp Fe3O4.struct Fe3O4.ksym
2. x kgen -so -fbz
3. change TOT to FERMI in Fe3O4.in2c and Fe3O4.in2
4. put TETRA with value 101 in Fe3O4.in2c and Fe3O4.in2
5. set IPRINT=1 in Fe3O4.inc
6. rm *broyd*
7. x lapw1 -up
8. x lapw1 -dn
9. x lapwso -up
10. x lapw2 -fermi -up
11. x lapw2 -fermi -dn
12. x lcore -up
13. x lcore -dn
14. x optic -so -up

Before optic program, it ran without errors, but after running optic
program it crashes with the following error:


user@machine:~/Fe3O4$ x optic -so -up
  emin,emax,nbvalmax  -5.003.00 
  XMCD selected for atom   2 L23
  LSO=  T
forrtl: severe (64): input conversion error, unit 18, file
/home/user/Fe3O4/Fe3O4.vspup
Image  PCRoutineLine
Source
opticc 00436D53  Unknown   Unknown  Unknown
opticc 0045C00A  Unknown   Unknown  Unknown
opticc 00403709  atpar_ 62  atpar_op.f
opticc 00429D22  cor_mat_  345
sph-UPcor_tmp.f
opticc 004112F1  MAIN__460  opmain.f
opticc 00402BEE  Unknown   Unknown  Unknown
libc-2.23.so   2AE5A5E03830  __libc_start_main Unknown  Unknown
opticc 00402AE9  Unknown   Unknown  Unknown
0.0u 0.0s 0:00.01 100.0% 0+0k 0+72io 0pf+0w
error: command   /home/user/WIEN2k_ifort/opticc upoptic.def   failed

In order to discard a problem with the structure, I tried to do the
XMCD calculation for two different solids (Fe3O4 and CeFe2)
and I got the same error. It looks like the format of Fe3O4.vspup is
not compatible with optic program.

I would like to ask for your help. I send you the input files for the
optic program, the output, as well as the error files.

Thanks in advance for your help.

Best regards!
José María Castillo Robles
-Inputs
Fe3O4.inop
9 1   number of k-points, first k-point
-5.0 3.0  Emin, Emax for matrix elements, NBvalMAX
XMCD 1 L23xmcd  atom_num edge
2 number of choices (columns in *outmat): 2: hex or tetrag. case
1 Re xx
3 Re zz
OFF   ON/OFF   writes MME to unit 4
---
Fe3O4.inc
  1 0.00  1  NUMBER OF ORBITALS (EXCLUDING SPIN)
1,-1,2   ( N,KAPPA,OCCUP)
  5 0.00  1  NUMBER OF ORBITALS (EXCLUDING SPIN)
1,-1,2   ( N,KAPPA,OCCUP)
2,-1,2   ( N,KAPPA,OCCUP)
2, 1,2   ( N,KAPPA,OCCUP)
2,-2,4   ( N,KAPPA,OCCUP)
3,-1,2   ( N,KAPPA,OCCUP)
  5 0.00  1  NUMBER OF ORBITALS (EXCLUDING SPIN)
1,-1,2   ( N,KAPPA,OCCUP)
2,-1,2   ( N,KAPPA,OCCUP)
2, 1,2   ( N,KAPPA,OCCUP)
2,-2,4   ( N,KAPPA,OCCUP)
3,-1,2   ( N,KAPPA,OCCUP)
  0
-
Fe3O4.in2c and Fe3O4.in2
FERMI   (TOT,FOR,QTL,EFG,FERMI)
-12.0   132.0   0.50 0.05  1   EMIN, NE, ESEPERMIN, ESEPER0, iqtls
TETRA101(GAUSS,ROOT,TEMP,TETRA,ALL  eval)
   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4
-4 4  5 1 -5 1  5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
   0 0  2 0  2 2 -2 2  4 0  4 2 -4 2  4 4 -4 4  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 
6
   0 0  2 0 -3 2  4 0  4 4 -5 2  6 0  6 4
  12.00  GMAX
NOFILEFILE/NOFILE  write recprlist

Fe3O4.struct
Fe3o4s-o calc. M||  0.00  0.00  1.00
F3 227_
  RELA
  15.864257 15.864257 15.864257 90.00 90.00 90.00
ATOM  -1: X=0.2445 Y=0.2445 Z=0.2445
   MULT= 8  ISPLIT= 8
   -1: X=0.7555 Y=0.7555 Z=0.7555
   -1: X=0.7555 Y=0.4945 Z=0.4945
   -1: X=0.2445 

[Wien] Optic program error for XMCD calculation of Fe3O4

[Jose Maria Castillo]

Dear Prof. Blaha and Wien2k users,

I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra of
Fe3O4 at the L23 edge for Fe.  First, I did a spin polarized
calculation using:

init_lapw (using default settings)
runsp_lapw -ec 0.0001

and then a calculation including spin orbit coupling. I ran the
following commands:

initso_lapw (using default settings)
rm *.broyd*
runsp_lapw -so -ec 0.0001

and I don't get any errors in the calculations. In both cases, the
Brillouin zone was sampled with 1000 k-points.

After this, I ran the commands that are mentioned in the usersguide
(section 8.17 "OPTIC calculating optical properties") :

1. cp Fe3O4.struct Fe3O4.ksym
2. x kgen -so -fbz
3. change TOT to FERMI in Fe3O4.in2c and Fe3O4.in2
4. put TETRA with value 101 in Fe3O4.in2c and Fe3O4.in2
5. set IPRINT=1 in Fe3O4.inc
6. rm *broyd*
7. x lapw1 -up
8. x lapw1 -dn
9. x lapwso -up
10. x lapw2 -fermi -up
11. x lapw2 -fermi -dn
12. x lcore -up
13. x lcore -dn
14. x optic -so -up

Before optic program, it ran without errors, but after running optic
program it crashes with the following error:


user@machine:~/Fe3O4$ x optic -so -up
 emin,emax,nbvalmax  -5.003.00 
 XMCD selected for atom   2 L23
 LSO=  T
forrtl: severe (64): input conversion error, unit 18, file
/home/user/Fe3O4/Fe3O4.vspup
Image  PCRoutineLine
Source
opticc 00436D53  Unknown   Unknown  Unknown
opticc 0045C00A  Unknown   Unknown  Unknown
opticc 00403709  atpar_ 62  atpar_op.f
opticc 00429D22  cor_mat_  345
sph-UPcor_tmp.f
opticc 004112F1  MAIN__460  opmain.f
opticc 00402BEE  Unknown   Unknown  Unknown
libc-2.23.so   2AE5A5E03830  __libc_start_main Unknown  Unknown
opticc 00402AE9  Unknown   Unknown  Unknown
0.0u 0.0s 0:00.01 100.0% 0+0k 0+72io 0pf+0w
error: command   /home/user/WIEN2k_ifort/opticc upoptic.def   failed

In order to discard a problem with the structure, I tried to do the
XMCD calculation for two different solids (Fe3O4 and CeFe2)
and I got the same error. It looks like the format of Fe3O4.vspup is
not compatible with optic program.

I would like to ask for your help. I send you the input files for the
optic program, the output, as well as the error files.

Thanks in advance for your help.

Best regards!
José María Castillo Robles
-Inputs
Fe3O4.inop
9 1   number of k-points, first k-point
-5.0 3.0  Emin, Emax for matrix elements, NBvalMAX
XMCD 1 L23xmcd  atom_num edge
2 number of choices (columns in *outmat): 2: hex or tetrag. case
1 Re xx
3 Re zz
OFF   ON/OFF   writes MME to unit 4
---
Fe3O4.inc
 1 0.00  1  NUMBER OF ORBITALS (EXCLUDING SPIN)
1,-1,2   ( N,KAPPA,OCCUP)
 5 0.00  1  NUMBER OF ORBITALS (EXCLUDING SPIN)
1,-1,2   ( N,KAPPA,OCCUP)
2,-1,2   ( N,KAPPA,OCCUP)
2, 1,2   ( N,KAPPA,OCCUP)
2,-2,4   ( N,KAPPA,OCCUP)
3,-1,2   ( N,KAPPA,OCCUP)
 5 0.00  1  NUMBER OF ORBITALS (EXCLUDING SPIN)
1,-1,2   ( N,KAPPA,OCCUP)
2,-1,2   ( N,KAPPA,OCCUP)
2, 1,2   ( N,KAPPA,OCCUP)
2,-2,4   ( N,KAPPA,OCCUP)
3,-1,2   ( N,KAPPA,OCCUP)
 0
-
Fe3O4.in2c and Fe3O4.in2
FERMI   (TOT,FOR,QTL,EFG,FERMI)
   -12.0   132.0   0.50 0.05  1   EMIN, NE, ESEPERMIN, ESEPER0, iqtls
TETRA101(GAUSS,ROOT,TEMP,TETRA,ALL  eval)
  0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4
-4 4  5 1 -5 1  5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
  0 0  2 0  2 2 -2 2  4 0  4 2 -4 2  4 4 -4 4  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6
  0 0  2 0 -3 2  4 0  4 4 -5 2  6 0  6 4
 12.00  GMAX
NOFILEFILE/NOFILE  write recprlist

Fe3O4.struct
Fe3o4s-o calc. M||  0.00  0.00  1.00
F3 227_
 RELA
 15.864257 15.864257 15.864257 90.00 90.00 90.00
ATOM  -1: X=0.2445 Y=0.2445 Z=0.2445
  MULT= 8  ISPLIT= 8
  -1: X=0.7555 Y=0.7555 Z=0.7555
  -1: X=0.7555 Y=0.4945 Z=0.4945
  -1: X=0.2445 Y=0.0055 Z=0.0055
  -1: X=0.0055 Y=0.0055 Z=0.2445
  -1: X=0.4945 Y=0.4945 Z=0.7555
  -1: X=0.4945 Y=0.7555 Z=0.4945
  -1: X=0.0055 Y=0.2445 

Re: [Wien] OPTIC-HFSOC

[tran]

Hi,

If you are using WIEN2k_14, then case.vectorhf and case.energyhf are
for the full Brillouin zone (fbz) and you need to do
cp case.klist_fbz case.klist
cp case.kgen_fbz case.kgen

This is different with WIEN2k_16, since case.vectorhf and case.energyhf
are for the ibz, such that you have to do
cp case.klist_ibz case.klist
cp case.kgen_ibz case.kgen


FT

On Wednesday 2017-06-21 15:25, Osama Yassin wrote:


Date: Wed, 21 Jun 2017 15:25:55
From: Osama Yassin <oayassi...@outlook.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at>
Subject: [Wien] OPTIC-HFSOC


Dear Tran and Wien2k users


In a previous post F. Tarn have given a procedure on how to run soc on top on 
hf calculations as explained in the following link.

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2016-August/025154.html


It works well when I tried  it with a low k-mesh. (N.B case.kgen_ibz is the one 
you mean and not case.kgen_fbz, Am I right?).


My query is related to the dense k-mesh when OPTIC is involved. If I followed 
the instructions on the OPTIC window I can increase the k-mesh and generating a
new dense k-mesh. However, when proceeding to execute x OPTIC it give an error 
telling that the klist is different.


To avoid expensive calculation, is it possible and correct to increase k-mesh 
and go forward as follows:


1- repeat init_hf_lapw.

2- specify the new dense k-mesh by executing run_kgenhf_lapw.

3- run_lapw -hf -i 1 ... (Only one iteration) to generate new case.vectorhf and 
case.energyhf files.

4-Repeat steps 2 to 13 given as explain in the link shown above

2) cp case.klist_fbz case.klist
3) cp case.kgen_ibz case.kgen
4) cp case.vectorhf case.vector
5) cp case.energyhf case.energy
6) initso_lapw (do NOT add any relativistic LO)
7) x lapwso (WITHOUT -p)
8) x lapw2 -fermi -so (WITHOUT -p)
9) cp $WIENROOT/SRC_templates/case.inop case.inop (same for injoint and inkram)
10) modify case.in/op/joint/kram according to your needs.
11) x optic -so (WITHOUT -p)
12) x joint
13) x kram
Best regards


O A Yassin


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http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] OPTIC-HFSOC

[Osama Yassin]

Dear Tran and Wien2k users


In a previous post F. Tarn have given a procedure on how to run soc on top on 
hf calculations as explained in the following link.

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2016-August/025154.html


It works well when I tried  it with a low k-mesh. (N.B case.kgen_ibz is the one 
you mean and not case.kgen_fbz, Am I right?).


My query is related to the dense k-mesh when OPTIC is involved. If I followed 
the instructions on the OPTIC window I can increase the k-mesh and generating a 
new dense k-mesh. However, when proceeding to execute x OPTIC it give an error 
telling that the klist is different.


To avoid expensive calculation, is it possible and correct to increase k-mesh 
and go forward as follows:


1- repeat init_hf_lapw.

2- specify the new dense k-mesh by executing run_kgenhf_lapw.

3- run_lapw -hf -i 1 ... (Only one iteration) to generate new case.vectorhf and 
case.energyhf files.

4-Repeat steps 2 to 13 given as explain in the link shown above

2) cp case.klist_fbz case.klist
3) cp case.kgen_ibz case.kgen
4) cp case.vectorhf case.vector
5) cp case.energyhf case.energy
6) initso_lapw (do NOT add any relativistic LO)
7) x lapwso (WITHOUT -p)
8) x lapw2 -fermi -so (WITHOUT -p)
9) cp $WIENROOT/SRC_templates/case.inop case.inop (same for injoint and inkram)
10) modify case.in/op/joint/kram according to your needs.
11) x optic -so (WITHOUT -p)
12) x joint
13) x kram

Best regards


O A Yassin
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Re: [Wien] Optic calculation in paralel mode

[Gavin Abo]

In a terminal, enter the command: which optic

It should point to $WIENROOT/optic.  It may be that another program on 
your system also has a program called optic, and you may have your 
system configured to use it instead.


A google of optic.F90 [ http://lmgtfy.com/?q=optic.F90 ] indicates that 
your system might be running optic from an ABINIT package.


On 2/12/2017 10:58 PM, Murat Aycibin wrote:

Dear wien2k user

I am running optic calculation in paralel mode using lastest version 
of Wien2k namely wien2k 16.1 version. do nothing but run paralel mode 
optic calculation gives me error message you can see it below


running OPTIC in parallel mode
[1] 28950
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 28970
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 28990
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29010
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29030
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29050
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29070
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29090
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29110
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29141
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29161
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29190
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29210
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29230
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29250
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f 
.lock_$lockfile[$p] ) >> .timeop_$loop
**  OPTIC crashed!
0.119u 0.513s 0:15.35 4.0%  0+0k 3344+1608io 9pf+0w
error: command   /home/murat/wien2k/opticpara optic.def   failed

How can ı fix this error any suggestion. thanks for advance
P.S: ı could not come cross with this error message searching through ols e 
mail messages

--
Yrd Doc Dr. Murat Aycibin
Van Yuzuncu Yil Universitesi
Fizik Bolumu
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[Wien] Optic calculation in paralel mode

[Murat Aycibin]

Dear wien2k user

I am running optic calculation in paralel mode using lastest version of
Wien2k namely wien2k 16.1 version. do nothing but run paralel mode optic
calculation gives me error message you can see it below

running OPTIC in parallel mode
[1] 28950
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 28970
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 28990
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29010
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29030
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29050
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29070
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29090
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29110
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29141
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29161
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29190
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29210
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29230
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29250
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1]  + Done  ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
**  OPTIC crashed!
0.119u 0.513s 0:15.35 4.0%  0+0k 3344+1608io 9pf+0w
error: command   /home/murat/wien2k/opticpara optic.def   failed

How can ı fix this error any suggestion. thanks for advance

P.S: ı could not come cross with this error message searching through
ols e mail messages


-- 
Yrd Doc Dr. Murat Aycibin
Van Yuzuncu Yil Universitesi
Fizik Bolumu
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Re: [Wien] Optic with and without SO

[Nacir GUECHI]

Hi.how to do optic with soc for no-magnetic compound?i tried  with these steps 
(shown bellow) but epsillon2 has values larger by a factor of 2, compared with 
those obtained without soc effect. the steps are:* run_lapw + save_lapw
*initso_lapw + run_lapw -so* x kgen, x lapw1, x lapwso* x lapw2 -fermi -so* 
edit case.inop + x optic -so* edit case.injoint + x joint* edit case.inkram + x 
kram **
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ 

Le Samedi 14 janvier 2017 14h13, Nacir GUECHI  a écrit :
 

 Hi.how to do optic with soc for no-magnetic compound?i tried  with these steps 
(shown bellow) but epsillon2 has values larger by a factor of 2, compared with 
those obtained without soc effect. the steps are:* run_lapw + save_lapw
*initso_lapw + run_lapw -so* x kgen, x lapw1, x lapwso* x lapw2 -fermi -so* 
edit case.inop + x optic -so* edit case.injoint + x joint* edit case.inkram + x 
kram
**
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ 

Le Vendredi 13 janvier 2017 21h21, Nacir GUECHI  a 
écrit :
 

 1-For the 1st case (without SO): i did a usual mbj calculations for a 
no-magnetic compound:
- for the band structure the last valence band is indexed: 86 (which is logical 
with the number of valence electrons=172).- for epsillon2 the max is around 
4.52-For the 2nd case (with SO): i did mbj without so, after that save_lapw 
then: initso_lapw, run_lapw -so to take so effect:- for the band structure the 
last valence band is indexed: 172.  
- the max of epsillon2 is around 9.


 **
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ 

Le Vendredi 13 janvier 2017 20h58, Xavier Rocquefelte 
 a écrit :
 

  Could you give more details ... for instance the sequence of calculations you 
did to obtain epsilon2 in both cases. 
  
 Le 13/01/2017 à 20:24, Nacir GUECHI a écrit :
  
 Thanks for your response. The calculation was done without SP in the 2 cases.
     **
 Nacir GUECHI
  Dr. Physique de la matière solide. Enseignant-Chercheur à l'université du Dr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz). Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria) http://laboratoires.univ-setif.dz/L.E.S.I.M.S/  
 
  Le Vendredi 13 janvier 2017 20h04, Xavier Rocquefelte 
 a écrit :
  
 
I imagine that you have done a spin-polarized calculations. If so, you must 
sum the spin-up and spin-down contributions when you are doing the epsilon2 
spectrum without SO. 
  Cheers Xavier
  
 Le 13/01/2017 à 19:06, Nacir GUECHI a écrit :
  
   Dear Professor Peter Blaha and Wien2k users.
  I calculated the optical properties of a compound without SO effect then I 
recalculated it with SO  effect. I found that the intensity of peaks in the 
epsillon2 spectrum of the case with SO is practically double than that of the 
case without So. My query: is this normal ? which case we should take?  
      **
 Nacir GUECHI
  Dr. Physique de la matière solide. Enseignant-Chercheur à l'université du Dr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz). Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S),  université Sétif1 
(Algeria) http://laboratoires.univ-setif.dz/L.E.S.I.M.S/
  
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Re: [Wien] Optic with and without SO

[Nacir GUECHI]

1-For the 1st case (without SO): i did a usual mbj calculations for a 
no-magnetic compound:
- for the band structure the last valence band is indexed: 86 (which is logical 
with the number of valence electrons=172).- for epsillon2 the max is around 
4.52-For the 2nd case (with SO): i did mbj without so, after that save_lapw 
then: initso_lapw, run_lapw -so to take so effect:- for the band structure the 
last valence band is indexed: 172.  
- the max of epsillon2 is around 9.


 **
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ 

Le Vendredi 13 janvier 2017 20h58, Xavier Rocquefelte 
 a écrit :
 

  Could you give more details ... for instance the sequence of calculations you 
did to obtain epsilon2 in both cases. 
  
 Le 13/01/2017 à 20:24, Nacir GUECHI a écrit :
  
 Thanks for your response. The calculation was done without SP in the 2 cases.
     **
 Nacir GUECHI
  Dr. Physique de la matière solide. Enseignant-Chercheur à l'université du Dr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz). Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria) http://laboratoires.univ-setif.dz/L.E.S.I.M.S/  
 
  Le Vendredi 13 janvier 2017 20h04, Xavier Rocquefelte 
 a écrit :
  
 
I imagine that you have done a spin-polarized calculations. If so, you must 
sum the spin-up and spin-down contributions when you are doing the epsilon2 
spectrum without SO. 
  Cheers Xavier
  
 Le 13/01/2017 à 19:06, Nacir GUECHI a écrit :
  
   Dear Professor Peter Blaha and Wien2k users.
  I calculated the optical properties of a compound without SO effect then I 
recalculated it with SO  effect. I found that the intensity of peaks in the 
epsillon2 spectrum of the case with SO is practically double than that of the 
case without So. My query: is this normal ? which case we should take?  
      **
 Nacir GUECHI
  Dr. Physique de la matière solide. Enseignant-Chercheur à l'université du Dr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz). Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S),  université Sétif1 
(Algeria) http://laboratoires.univ-setif.dz/L.E.S.I.M.S/
  
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Re: [Wien] Optic with and without SO

[Xavier Rocquefelte]

Could you give more details ... for instance the sequence of 
calculations you did to obtain epsilon2 in both cases.



Le 13/01/2017 à 20:24, Nacir GUECHI a écrit :
Thanks for your response. The calculation was done without SP in the 2 
cases.

/**
*Nacir GUECHI*
/
/Dr. Physique de la matière solide./
/Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa 
,  Algeria (www.*univ-media*.dz)./
/Laboratoire d'études des surfaces et interfaces des matériaux solides 
(L.E.S.I.M.S), université Sétif1 (Algeria)/

/http://laboratoires.univ-setif.dz/L.E.S.I.M.S//


Le Vendredi 13 janvier 2017 20h04, Xavier Rocquefelte 
 a écrit :



I imagine that you have done a spin-polarized calculations. If so, you 
must sum the spin-up and spin-down contributions when you are doing 
the epsilon2 spectrum without SO.

Cheers
Xavier

Le 13/01/2017 à 19:06, Nacir GUECHI a écrit :

Dear Professor Peter Blaha and Wien2k users.
I calculated the optical properties of a compound without SO effect 
then I recalculated it with SO effect. I found that the intensity of 
peaks in the epsillon2 spectrum of the case with SO is practically 
double than that of the case without So. My query: is this normal ? 
which case we should take?

/**
*Nacir GUECHI*
/
/Dr. Physique de la matière solide./
/Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa 
,  Algeria (www.*univ-media*.dz)./
/Laboratoire d'études des surfaces et interfaces des matériaux 
solides (L.E.S.I.M.S), université Sétif1 (Algeria)/

/http://laboratoires.univ-setif.dz/L.E.S.I.M.S//


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Re: [Wien] Optic with and without SO

[Nacir GUECHI]

Thanks for your response. The calculation was done without SP in the 2 cases.
 **
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ 

Le Vendredi 13 janvier 2017 20h04, Xavier Rocquefelte 
 a écrit :
 

  I imagine that you have done a spin-polarized calculations. If so, you must 
sum the spin-up and spin-down contributions when you are doing the epsilon2 
spectrum without SO. 
  Cheers Xavier
  
 Le 13/01/2017 à 19:06, Nacir GUECHI a écrit :
  
  Dear Professor Peter Blaha and Wien2k users.
  I calculated the optical properties of a compound without SO effect then I 
recalculated it with SO effect. I found that the intensity of peaks in the 
epsillon2 spectrum of the case with SO is practically double than that of the 
case without So. My query: is this normal ? which case we should take?  
      **
 Nacir GUECHI
  Dr. Physique de la matière solide. Enseignant-Chercheur à l'université du Dr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz). Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria) http://laboratoires.univ-setif.dz/L.E.S.I.M.S/   
  
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Re: [Wien] Optic with and without SO

[Xavier Rocquefelte]

I imagine that you have done a spin-polarized calculations. If so, you 
must sum the spin-up and spin-down contributions when you are doing the 
epsilon2 spectrum without SO.


Cheers

Xavier


Le 13/01/2017 à 19:06, Nacir GUECHI a écrit :

Dear Professor Peter Blaha and Wien2k users.
I calculated the optical properties of a compound without SO effect 
then I recalculated it with SO effect. I found that the intensity of 
peaks in the epsillon2 spectrum of the case with SO is practically 
double than that of the case without So. My query: is this normal ? 
which case we should take?

/**
*Nacir GUECHI*
/
/Dr. Physique de la matière solide./
/Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa 
,  Algeria (www.*univ-media*.dz)./
/Laboratoire d'études des surfaces et interfaces des matériaux solides 
(L.E.S.I.M.S), université Sétif1 (Algeria)/

/http://laboratoires.univ-setif.dz/L.E.S.I.M.S//


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[Wien] Optic with and without SO

[Nacir GUECHI]

Dear Professor Peter Blaha and Wien2k users.
I calculated the optical properties of a compound without SO effect then I 
recalculated it with SO effect. I found that the intensity of peaks in the 
epsillon2 spectrum of the case with SO is practically double than that of the 
case without So. My query: is this normal ? which case we should take?  
 **
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. 
Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des 
surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 
(Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/___
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Re: [Wien] Optic error

[Peter Blaha]

I cannot reproduce the problem.

With my optic it runs smoothly and shows "normal"
kmin,kmax -12 -12 -22  12  12
  22


Ypu should upgrade to wien2k_16

On 12/28/2016 11:54 AM, GOUTAM KUMAR GUPTA wrote:

I am using WIEN2k_13.

On Wed, Dec 28, 2016 at 3:30 PM, Peter Blaha
> wrote:

Is this with WIEN2k_13 or WIEN2k_16  ??

If it is WIEN2k_16, I'd need your struct file (sent to my private
email).

Regards


On 12/27/2016 02:46 PM, GOUTAM KUMAR GUPTA wrote:

Dear all

I am trying to simulate Cu2ZnSnS4 structure. I have done the
initialization and scf run. Now in property calculation i
calculated the
DOS. However during optical property calculation i am getting
error of
"Cannot allocate array - overflow on array size calculation".
I have used K points equal to 1000 for optic calculation. I also
have
tried with lower no of k points i.e 8, 64 etc. but the problem
remained
same.
What i am observing is that Kmin, Kmax in the error is showing
1310722.
which i think is not reasonable.

For optic calculation i have done

x kgen
x lapw1
x lapw2 -fermi
x optic

after this i am getting this problem

[ambeshst@IITJ_HPC kczgs]$ x optic
 emin,emax,nbvalmax  -5.00
3.00 
 creating ust
 kmin,kmax-1310722-1310722-1310722 1310722
 1310722
 1310722
forrtl: severe (179): Cannot allocate array - overflow on array size
calculation.
Image  PCRoutineLine
Source
opticc 004E123A  Unknown
 Unknown  Unknown
opticc 004DFDB5  Unknown
 Unknown  Unknown
opticc 00491D26  Unknown
 Unknown  Unknown
opticc 00457215  Unknown
 Unknown  Unknown
opticc 0047AA3A  Unknown
 Unknown  Unknown
opticc 0042617A  planew_86
planew_tmp.f
opticc 004380FC  mom_mat_  588
sph-UP_tmp.f
opticc 0042064D  MAIN__
453  opmain.f
opticc 0040337C  Unknown
 Unknown  Unknown
libc.so.6  00344221D9C4  Unknown
 Unknown  Unknown
opticc 00403289  Unknown
 Unknown  Unknown
27.105u 0.040s 0:28.25 96.0%0+0k 0+0io 17pf+0w
error: command   /home/IITJHOME/ambeshst/win2k13mpi/opticc optic.def
failed

I have checked the memory issue but it should not be the case
since i am
simulating the structure on HPC which has very high memory.


Thanks
--
*Goutam Kumar Gupta*
*Mob:8561995547*


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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at
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*Mob:8561995547*


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Re: [Wien] Optic error

[GOUTAM KUMAR GUPTA]

I am using WIEN2k_13.

On Wed, Dec 28, 2016 at 3:30 PM, Peter Blaha 
wrote:

> Is this with WIEN2k_13 or WIEN2k_16  ??
>
> If it is WIEN2k_16, I'd need your struct file (sent to my private email).
>
> Regards
>
>
> On 12/27/2016 02:46 PM, GOUTAM KUMAR GUPTA wrote:
>
>> Dear all
>>
>> I am trying to simulate Cu2ZnSnS4 structure. I have done the
>> initialization and scf run. Now in property calculation i calculated the
>> DOS. However during optical property calculation i am getting error of
>> "Cannot allocate array - overflow on array size calculation".
>> I have used K points equal to 1000 for optic calculation. I also have
>> tried with lower no of k points i.e 8, 64 etc. but the problem remained
>> same.
>> What i am observing is that Kmin, Kmax in the error is showing 1310722.
>> which i think is not reasonable.
>>
>> For optic calculation i have done
>>
>> x kgen
>> x lapw1
>> x lapw2 -fermi
>> x optic
>>
>> after this i am getting this problem
>>
>> [ambeshst@IITJ_HPC kczgs]$ x optic
>>  emin,emax,nbvalmax  -5.00
>> 3.00 
>>  creating ust
>>  kmin,kmax-1310722-1310722-1310722 1310722 1310722
>>  1310722
>> forrtl: severe (179): Cannot allocate array - overflow on array size
>> calculation.
>> Image  PCRoutineLine
>> Source
>> opticc 004E123A  Unknown   Unknown
>> Unknown
>> opticc 004DFDB5  Unknown   Unknown
>> Unknown
>> opticc 00491D26  Unknown   Unknown
>> Unknown
>> opticc 00457215  Unknown   Unknown
>> Unknown
>> opticc 0047AA3A  Unknown   Unknown
>> Unknown
>> opticc 0042617A  planew_86
>> planew_tmp.f
>> opticc 004380FC  mom_mat_  588
>> sph-UP_tmp.f
>> opticc 0042064D  MAIN__453
>> opmain.f
>> opticc 0040337C  Unknown   Unknown
>> Unknown
>> libc.so.6  00344221D9C4  Unknown   Unknown
>> Unknown
>> opticc 00403289  Unknown   Unknown
>> Unknown
>> 27.105u 0.040s 0:28.25 96.0%0+0k 0+0io 17pf+0w
>> error: command   /home/IITJHOME/ambeshst/win2k13mpi/opticc optic.def
>> failed
>>
>> I have checked the memory issue but it should not be the case since i am
>> simulating the structure on HPC which has very high memory.
>>
>>
>> Thanks
>> --
>> *Goutam Kumar Gupta*
>> *Mob:8561995547*
>>
>>
>> ___
>> 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/wi
>> e...@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
>
>   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/TC_Blaha
> --
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> e...@zeus.theochem.tuwien.ac.at/index.html
>



-- 
*Goutam Kumar Gupta*
*Mob:8561995547*
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Re: [Wien] Optic error

[Peter Blaha]

Is this with WIEN2k_13 or WIEN2k_16  ??

If it is WIEN2k_16, I'd need your struct file (sent to my private email).

Regards

On 12/27/2016 02:46 PM, GOUTAM KUMAR GUPTA wrote:

Dear all

I am trying to simulate Cu2ZnSnS4 structure. I have done the
initialization and scf run. Now in property calculation i calculated the
DOS. However during optical property calculation i am getting error of
"Cannot allocate array - overflow on array size calculation".
I have used K points equal to 1000 for optic calculation. I also have
tried with lower no of k points i.e 8, 64 etc. but the problem remained
same.
What i am observing is that Kmin, Kmax in the error is showing 1310722.
which i think is not reasonable.

For optic calculation i have done

x kgen
x lapw1
x lapw2 -fermi
x optic

after this i am getting this problem

[ambeshst@IITJ_HPC kczgs]$ x optic
 emin,emax,nbvalmax  -5.00
3.00 
 creating ust
 kmin,kmax-1310722-1310722-1310722 1310722 1310722
 1310722
forrtl: severe (179): Cannot allocate array - overflow on array size
calculation.
Image  PCRoutineLine
Source
opticc 004E123A  Unknown   Unknown  Unknown
opticc 004DFDB5  Unknown   Unknown  Unknown
opticc 00491D26  Unknown   Unknown  Unknown
opticc 00457215  Unknown   Unknown  Unknown
opticc 0047AA3A  Unknown   Unknown  Unknown
opticc 0042617A  planew_86
planew_tmp.f
opticc 004380FC  mom_mat_  588
sph-UP_tmp.f
opticc 0042064D  MAIN__453  opmain.f
opticc 0040337C  Unknown   Unknown  Unknown
libc.so.6  00344221D9C4  Unknown   Unknown  Unknown
opticc 00403289  Unknown   Unknown  Unknown
27.105u 0.040s 0:28.25 96.0%0+0k 0+0io 17pf+0w
error: command   /home/IITJHOME/ambeshst/win2k13mpi/opticc optic.def
failed

I have checked the memory issue but it should not be the case since i am
simulating the structure on HPC which has very high memory.


Thanks
--
*Goutam Kumar Gupta*
*Mob:8561995547*


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  P.Blaha
--
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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/TC_Blaha
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[Wien] Optic error

[GOUTAM KUMAR GUPTA]

Dear all

I am trying to simulate Cu2ZnSnS4 structure. I have done the initialization
and scf run. Now in property calculation i calculated the DOS. However
during optical property calculation i am getting error of "Cannot allocate
array - overflow on array size calculation".
I have used K points equal to 1000 for optic calculation. I also have tried
with lower no of k points i.e 8, 64 etc. but the problem remained same.
What i am observing is that Kmin, Kmax in the error is showing 1310722.
which i think is not reasonable.

For optic calculation i have done

x kgen
x lapw1
x lapw2 -fermi
x optic

after this i am getting this problem

[ambeshst@IITJ_HPC kczgs]$ x optic
 emin,emax,nbvalmax  -5.003.00

 creating ust
 kmin,kmax-1310722-1310722-1310722 1310722 1310722
 1310722
forrtl: severe (179): Cannot allocate array - overflow on array size
calculation.
Image  PCRoutineLine
Source
opticc 004E123A  Unknown   Unknown  Unknown
opticc 004DFDB5  Unknown   Unknown  Unknown
opticc 00491D26  Unknown   Unknown  Unknown
opticc 00457215  Unknown   Unknown  Unknown
opticc 0047AA3A  Unknown   Unknown  Unknown
opticc 0042617A  planew_86
planew_tmp.f
opticc 004380FC  mom_mat_  588
sph-UP_tmp.f
opticc 0042064D  MAIN__453  opmain.f
opticc 0040337C  Unknown   Unknown  Unknown
libc.so.6  00344221D9C4  Unknown   Unknown  Unknown
opticc 00403289  Unknown   Unknown  Unknown
27.105u 0.040s 0:28.25 96.0%0+0k 0+0io 17pf+0w
error: command   /home/IITJHOME/ambeshst/win2k13mpi/opticc optic.def
failed

I have checked the memory issue but it should not be the case since i am
simulating the structure on HPC which has very high memory.


Thanks
-- 
*Goutam Kumar Gupta*
*Mob:8561995547*
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Re: [Wien] optic (transitions)

[pavel.ondracka]

-- Původní zpráva --

Od: emami seyyed amir abbas <a.a.em...@birjand.ac.ir>
Komu: wien@zeus.theochem.tuwien.ac.at
Datum: 15. 10. 2016 11:18:32
Předmět: [Wien] optic (transitions)

"
Dear users

I obtained dielectric function curve (both real and imaginary). There are 
some peaks in imaginary part of dielectric function which correspond to 
transition on its band structure. How can i specify which transition in 
bands correspond to those peaks? 

Thanks in advance.

___"
 


Dear Emaji,




in case.injoint you can select switch 5 to "output imaginary part of the 
dielectric tensor for each band combination". This should be roughly what 
you want. Just be extra careful when interpreting the results. Band 
combination actually means band-index combination here, eg. in case of 
bandcrossings in your electronic structure the band index is not what you 
would expect as band in fundamental sense.





Best regards

Pavel




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[Wien] optic (transitions)

[emami seyyed amir abbas]

Dear users

I obtained dielectric function curve (both real and imaginary). There are some 
peaks in imaginary part of dielectric function which correspond to transition 
on its band structure. How can i specify which transition in bands correspond 
to those peaks? 

Thanks in advance.
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Re: [Wien] optic-tetra value

[Peter Blaha]

It will not matter too much, but in principle for metals and half-metals 
101 is more "save", because with the Blöchl-correction "negative 
occupation numbers" could occur, leading to a "negative eps-2".


On 06/22/2016 12:34 PM, emami seyyed amir abbas wrote:

Dear users.

I am trying to obtain optical properties of a half-metal compound. As i
know for metallic systems we should put tetra/with value=101. But in
half-metal systems one spin channel has metallic behavior and other has
insulator or semiconductor behavior. Accordingly, which value will be
appropriated for this input.

Thank you in advance for your attention to this matter


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--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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[Wien] optic-tetra value

[emami seyyed amir abbas]

Dear users.

I  am trying to obtain optical properties of a half-metal compound. As i  know 
for metallic systems we should put tetra/with value=101. But in  half-metal 
systems one spin channel has metallic behavior and other has  insulator or 
semiconductor behavior. Accordingly, which value will be  appropriated for this 
input.
 
Thank you in advance for your attention to this matter  ___
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Re: [Wien] optic program crashed

[Dr. K. C. Bhamu]

Sorry to interrupt you again.

I got my scratch DIR. I will try by tomorrow and then report it back with
new updates.
Thank you very much.
Bhamu

On Sat, Feb 20, 2016 at 12:13 AM, Dr. K. C. Bhamu 
wrote:

> Plz see my updates on optic:
>
>> ssh: connect to host nid01855 port 204: Connection refused^M  >>> this
>> error is removed now.
>> [1]  + Exit 255  ( $remote $machine[$p] "cd $PWD;$t
>> $taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >>
>> .timeop_$loop
>> ***  OPTIC crashed!   *  remained same
>> 0.840u 1.800s 1:50.21 2.3%  0+0k 82495+1135io 4pf+0w
>> error: command   /usr/common/software/wien2k-ccm/14.2/opticpara
>> optic.def   failed
>> ...
>>
>>
>
>  I copies case.inop file from templets folder and edited according to
> need.
>
> What I observed is that: *case.vector (_n, where n is no of processors)
> file is not there in case DIR.*
> I looked around why it is not in case DIR while it should be generated in
> SCF process and UG suggests that "x optic" need case.vector  file. And came
> to conclusion that to save the lots off space in PWD it may be stored in
> scratch DIR.
> I did not find where the scratch DIR is present.
>
> So it may be a cause for optic crash.
>
> It may be a source of error.
> Please see my updates on issue and help me.
>
> regards
> Bhamu
>
>
>
>
>
>
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Re: [Wien] optic program crashed

[Dr. K. C. Bhamu]

Plz see my updates on optic:

> ssh: connect to host nid01855 port 204: Connection refused^M  >>> this
> error is removed now.
> [1]  + Exit 255  ( $remote $machine[$p] "cd $PWD;$t
> $taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >>
> .timeop_$loop
> ***  OPTIC crashed!   *  remained same
> 0.840u 1.800s 1:50.21 2.3%  0+0k 82495+1135io 4pf+0w
> error: command   /usr/common/software/wien2k-ccm/14.2/opticpara
> optic.def   failed
> ...
>
>

 I copies case.inop file from templets folder and edited according to need.

What I observed is that: *case.vector (_n, where n is no of processors)
file is not there in case DIR.*
I looked around why it is not in case DIR while it should be generated in
SCF process and UG suggests that "x optic" need case.vector  file. And came
to conclusion that to save the lots off space in PWD it may be stored in
scratch DIR.
I did not find where the scratch DIR is present.

So it may be a cause for optic crash.

It may be a source of error.
Please see my updates on issue and help me.

regards
Bhamu
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Re: [Wien] optic program crashed

[Elias Assmann]

On 02/18/2016 04:31 PM, Dr. K. C. Bhamu wrote:
> [1] 1371
> ssh: connect to host nid01855 port 204: Connection refused^M

This is the relevant message, I think.

Two guesses what could be happening:

 1. You have not set up the passwordless ssh login that k-parallel
Wien2k requires (try the command ‘ssh-copy-id’).

 2. You are on a cluster that permits ssh only to nodes that are
allocated to your job but you are trying to connect to other nodes (e.g.
due to a stale ‘.machines’).

Actually, my guess is no. 2 since no. 1 should show a password prompt
instead.  Do any k-parallel jobs work?


Elias


-- 
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz   ⟨https://itp.tugraz.at/⟩
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[Wien] optic program crashed

[Dr. K. C. Bhamu]

Dear Users and developers

I ran my job via slurm job file on  a remote server (2 nodes/64 cores)
everything went fine upto DOSS but when I ran "x optic -p" through job file
the below mentioned message occurred:

[1] 1371
ssh: connect to host nid01855 port 204: Connection refused^M
[1]  + Exit 255  ( $remote $machine[$p] "cd $PWD;$t
$taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >>
.timeop_$loop
[1] 1375
ssh: connect to host nid01855 port 204: Connection refused^M
[1]  + Exit 255  ( $remote $machine[$p] "cd $PWD;$t
$taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >>
.timeop_$loop
[1] 1379
ssh: connect to host nid01855 port 204: Connection refused^M
[1]  + Exit 255  ( $remote $machine[$p] "cd $PWD;$t
$taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >>
.timeop_$loop
***  OPTIC crashed!*
0.840u 1.800s 1:50.21 2.3%  0+0k 82495+1135io 4pf+0w
error: command   /usr/common/software/wien2k-ccm/14.2/opticpara optic.def
failed
...

I went through the list and found couples of threads but the error is not
solved.

Please look for this.

The job was successfully complied on a local two CPU based cluster (4GB RAM
each)

The job file was:

#!/bin/bash -l
#SBATCH -N 2
#SBATCH -n 64
#SBATCH -t 00:20:00
#SBATCH -p regular
#SBATCH -J orthorhombic_1
#SBATCH --ccm

#module load wien2k-ccm
#generating .machines file for k-point and mpi parallel lapw1/2
let ntasks_per_kgroup=1
gen.machines -m $ntasks_per_kgroup

#need to disable SLURM envs hereafter
unset `env|grep SLURM_|awk -F= '{print $1}'`

#put your Wien2k command here
x optic -p
#remove leftover .machines file
rm -fr .machine
---


regards
Bhamu
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Re: [Wien] Optic

[Lawal Mohammed]

Dear Dr. Alias,
Thank you very much for the explanation.
Please what really cause these excitations since we're dealing with the ground 
state properties?
 Any comment in this regard is highly appreciated.
Lawal Mohammed
 
 From: Elias Assmann <elias.assm...@gmail.com>
 To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> 
 Sent: Friday, September 18, 2015 6:56 PM
 Subject: Re: [Wien] Optic
   
-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1



On 09/15/2015 08:36 PM, Lawal Mohammed wrote:
> I understand that in gga/lda the Kohn-Sham eigenstates are regarded
> as excited only when the scissors operator is non zero, is this
> correct? If yes then how valid is optical calculation when the
> scissors operator is set to zero? If no then what bring about the
> optical excitations that allow determination of some optical
> properties?

The “scissors operator” is simply a rigid shift of the unoccupied
bands in energy (where rigid means that the states themselves are not
changed).  This is done to “correct” band gaps which come out wrong
(usually too small) in DFT.  An optical excitation takes an electron
from an occupied to an unoccupied state.  This means that the scissors
operator will change the energies where these excitations are
possible, e.g. to adjust the optical gap in your calculation to the
experimental value.

HTH,

    Elias


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Re: [Wien] Optic

[Elias Assmann]

-BEGIN PGP SIGNED MESSAGE-
Hash: SHA1

On 09/15/2015 08:36 PM, Lawal Mohammed wrote:
> I understand that in gga/lda the Kohn-Sham eigenstates are regarded
> as excited only when the scissors operator is non zero, is this
> correct? If yes then how valid is optical calculation when the
> scissors operator is set to zero? If no then what bring about the
> optical excitations that allow determination of some optical
> properties?

The “scissors operator” is simply a rigid shift of the unoccupied
bands in energy (where rigid means that the states themselves are not
changed).  This is done to “correct” band gaps which come out wrong
(usually too small) in DFT.  An optical excitation takes an electron
from an occupied to an unoccupied state.  This means that the scissors
operator will change the energies where these excitations are
possible, e.g. to adjust the optical gap in your calculation to the
experimental value.

HTH,

Elias


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Version: GnuPG v1
Comment: Using GnuPG with Icedove - http://www.enigmail.net/

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[Wien] Optic

[Lawal Mohammed]

Dear Developers and Users,
I need some guidance.

I understand that in gga/lda the Kohn-Sham eigenstates are regarded as excited 
only when the scissors operator is non zero, is this correct? 
If yes then how valid is optical calculation when the scissors operator is set 
to zero? If no then what bring about the optical excitations that allow 
determination of some optical properties?

Thanks in advance

With Kind regards
Lawal Mohammed


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Re: [Wien] optic with hf

[pavel.ondracka]

Adding -hf switch to joint did the trick, works like a charm now.
Thank you
Pavel

-- Původní zpráva --
Od: t...@theochem.tuwien.ac.at
Komu: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Datum: 15. 6. 2015 21:47:49
Předmět: Re: [Wien] optic with hf

Hi,

You need -hf for joint as well: x joint -hf

F. Tran

On Mon, 15 Jun 2015, pavel.ondra...@email.cz wrote:

 Dear Wien2k mailing list,
 
 what is the needed procedure to run optic after hybrid calculation?
 I've tried:
 x lapw2 -hf -fermi
 x optic -hf
 after  run_lapw -hf -p succesfully finished (calculated :GAP value is 
looking good, when compared to plain PBE), however the dielectric function 
does not
 shift to higher energies (in comparison to the PBE run).
 
 Best regards
 Pavel Ondračka
 
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[Wien] optic with hf

[pavel.ondracka]

Dear Wien2k mailing list,

what is the needed procedure to run optic after hybrid calculation?
I've tried:
x lapw2 -hf -fermi 
x optic -hf
after  run_lapw -hf -p succesfully finished (calculated :GAP value is 
looking good, when compared to plain PBE), however the dielectric function 
does not shift to higher energies (in comparison to the PBE run).

Best regards
Pavel Ondračka
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Re: [Wien] optic with hf

[tran]

Hi,

You need -hf for joint as well: x joint -hf

F. Tran

On Mon, 15 Jun 2015, pavel.ondra...@email.cz wrote:


Dear Wien2k mailing list,

what is the needed procedure to run optic after hybrid calculation?
I've tried:
x lapw2 -hf -fermi
x optic -hf
after  run_lapw -hf -p succesfully finished (calculated :GAP value is looking 
good, when compared to plain PBE), however the dielectric function does not
shift to higher energies (in comparison to the PBE run).

Best regards
Pavel Ondračka

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[Wien] Optic - brunching ratio

[prasenjit roy]

Dear Prof. Blaha and WIEN2K users,

I am calculating XMCD spectra for 3d transition metal
elements Using Wien2k ver 13.0. While calculating the xmcd signal for Fe
and Mn, I used the Lorentzian broadening parameters to match the
experimental L23 brunching ratios.
So in case.injoint I used a lorentzian broadening of 1.8 eV and 0.4 eV for
Fe  edge and 2.0 eV and 0.6 eV for Mn edge {in 6th line of case.injoint }.
This matches with the experimental xmcd spectra. But my question is that,
are we free to choose the lorentzian broadeing parameters in order to match
the experiment? or there is some fixed values (viz. 0.8 eV and 0.4 eV) that
we always need to use. To cheack this, I use, 0.8 and 0.4 in the 6th line
of case.injoint, but then the spectra does not matches with the brunching
ratios of the experiment at all. Kindly let me know which is the correct
way to do the calculation.

With kind regards,

Prasenjit Roy
Electronic Structures of Materials
Radboud University
Nijmegen
+31 (0) 24 36 52805
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[Wien] Optic within GGA for correlated electron systems

[ali ghafari]

Dear Prof. Blaha and Users

for calculations of optic properties (page 157 of UG), in the metalic system we 
should put TETRA = 101. 
As you know GGA functional fails to find a gap for correlated electron systems 
and it predics a metallic behavior.
My question is, should we put TETRA = 101 for the correlated electron systems?
Best Regards?   
 
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Re: [Wien] optic sum rules

[ali ghafari]

Dear Xavier

thank you very much for your reply. 
Actually, I have repeated the calculations again. I see the spectra are almost 
same for 2000 and 3000 kpoints but still there is a significant change in the 
spectra for 9 kpoints.
how can I explain it? furthermore, when you said 2000, 3000 kpoints, your means 
is in the
 BZ or IBZ?
Best Regards
Ali





 From: Rocquefelte xavier.rocquefe...@cnrs-imn.fr
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at 
Sent: Monday, September 30, 2013 6:43 PM
Subject: Re: [Wien] optic sum rules
 


There is definitely no need to go to such a high number of k-points. 
In the paper of Claudia, they were looking at metallic compounds,
  for which we need to have a very dense k-mesh (for the intraband
  transitions). 
In your case you expect a semiconductor and thus you will have
  only interband transitions. Thus 6000 kpoints is already converged
  to my point of view. 
I should say that the best way to insure the convergency in the
  present case is to plot the epsilon2 as a function of the energy
  for instance and to compare this quantity with different k-meshes.
  In your case, try to do 300 kpoints first and then 500, 1000,
  2000, 3000 kpoints ... You will certainly reach the convergency at
  about 1000-2000 kpoints ...

Regards

Xavier
P.S.: The values obtained for 9 kpoints are curious but I
  imagine that you had a prob


Le 9/30/2013 4:59 PM, ali ghafari a écrit :

Dear Prof. Blaha


I have calculated the optical properties of TiSe2 by MBJ potential with 6000, 
5 and 9 kpoints which generated after scf by x kgen as discussed in 
the UG.
As discussed in the paper of Prof. Claudia Draxl
(computer physics comm. 175, 1-14 (2006)) the
sum rule 1 and 2 show 'an effective number of
electrons contributing to the absoption process
as a function of energy'.
but my calculations lead to :
6000 kpoints:   

sum rule 1: Int(sigma)dw  19.14 
sum rule 2: Int(eloss.w)dw18.93
sum rule 3: Int(eloss/w)dw1.51 
5 kpoints

sum rule 1: Int(sigma)dw  19.08
sum rule 2: Int(eloss.w)dw18.94
sum rule 3: Int(eloss/w)dw1.52
9 kpoints sum rule 1: Int(sigma)dw  10.125 
sum rule 2: Int(eloss.w)dw10.035
sum rule 3: Int(eloss/w)dw1.51 
the results show that in 9 kpoints the value of 'sum rule 2' significantly 
decreases . in the UG it has mensioned that for the optic we need dense kpoints 
but how many? how can I check it for optic? 
Best Regards 

Ali


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Re: [Wien] optic sum rules

[Elias Assmann]

On 10/01/2013 11:24 AM, ali ghafari wrote:

Actually, I have repeated the calculations again. I see the spectra are
almost
same for 2000 and 3000 kpoints but still there is a significant change
in the spectra for 9 kpoints.


As Xavier indicated in his PS, it almost certainly means that something 
is going wrong, though I cannot tell you what it is.


If you see no difference in epsilon between 2k and 3k k-points, I would 
say that means the mesh is converged for optics.  Even if you want to be 
very careful in your convergence test, keep in mind that all other 
optical quantities are calculated directly from epsilon.  The only other 
thing you could check is convergence in the energy range you calculate 
Im(eps) in, because the Kramers-Kronig needs it (in principle) from 0 to 
infinity.



how can I explain it? furthermore, when you said 2000, 3000 kpoints,
your means is in the
  BZ or IBZ?


In the full Brillouin zone.


Elias

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[Wien] optic sum rules

[ali ghafari]

Dear Prof. Blaha

I have calculated the optical properties of TiSe2 by MBJ potential with 6000, 
5 and 9 kpoints which generated after scf by x kgen as discussed in the 
UG.
As discussed in the paper of Prof. Claudia Draxl (computer physics comm. 175, 
1-14 (2006)) the sum rule 1 and 2 show 'an effective number of electrons 
contributing to the absoption process as a function of energy'.
but my calculations lead to :
6000 kpoints:   

sum rule 1: Int(sigma)dw  19.14 
sum rule 2: Int(eloss.w)dw18.93
sum rule 3: Int(eloss/w)dw1.51
5 kpoints

sum rule 1: Int(sigma)dw  19.08
sum rule 2: Int(eloss.w)dw18.94
sum rule 3: Int(eloss/w)dw1.52

9 kpoints

sum rule 1: Int(sigma)dw  10.125 
sum rule 2: Int(eloss.w)dw10.035
sum rule 3: Int(eloss/w)dw1.51
the results show that in 9 kpoints the value of 'sum rule 2' significantly 
decreases . in the UG it has mensioned that for the optic we need dense kpoints 
but how many? how can I check it for optic? 
Best Regards 

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Re: [Wien] optic sum rules

[Rocquefelte]

There is definitely no need to go to such a high number of k-points.
In the paper of Claudia, they were looking at metallic compounds, for 
which we need to have a very dense k-mesh (for the intraband transitions).
In your case you expect a semiconductor and thus you will have only 
interband transitions. Thus 6000 kpoints is already converged to my 
point of view.
I should say that the best way to insure the convergency in the present 
case is to plot the epsilon2 as a function of the energy for instance 
and to compare this quantity with different k-meshes. In your case, try 
to do 300 kpoints first and then 500, 1000, 2000, 3000 kpoints ... You 
will certainly reach the convergency at about 1000-2000 kpoints ...


Regards

Xavier
P.S.: The values obtained for 9 kpoints are curious but I imagine 
that you had a prob



Le 9/30/2013 4:59 PM, ali ghafari a écrit :

Dear Prof. Blaha

I have calculated the optical properties of TiSe2 by MBJ potential 
with 6000, 5 and 9 kpoints which generated after scf by x kgen 
as discussed in the UG.
As discussed in the paper of Prof. Claudia Draxl (computer physics 
comm. 175, 1-14 (2006)) the sum rule 1 and 2 show 'an effective number 
of electrons contributing to the absoption process as a function of 
energy'.

but my calculations lead to :
6000 kpoints:
sum rule 1: Int(sigma)dw  19.14
sum rule 2: Int(eloss.w)dw18.93
sum rule 3: Int(eloss/w)dw1.51
5 kpoints
sum rule 1: Int(sigma)dw  19.08
sum rule 2: Int(eloss.w)dw18.94
sum rule 3: Int(eloss/w)dw1.52
  
9 kpoints


sum rule 1: Int(sigma)dw  10.125
sum rule 2: Int(eloss.w)dw10.035
sum rule 3: Int(eloss/w)dw1.51
the results show that in 9 kpoints the value of 'sum rule 2' 
significantly decreases . in the UG it has mensioned that for the 
optic we need dense kpoints but how many? how can I check it for optic?

Best Regards
Ali


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Re: [Wien] OPTIC error

[prasenjit roy]

Dear Prof Blaha,

   Thank you very much for your reply and debugging the
problem in this case. As you rightly suggested, I made the changes in the
files sph-UPcor.frc and mmatcv.f. And compiled the whole package with an
extra -C tag. It showed there were a problem in creating the opticc
file. Finally I downloaded the package and installed the whole package
again. And this time it did not give any error while compiling. I ran x
optic -c -so -up without any error with a XMCD option, and case.symm1up
and case.symm2up files were generated successfully.
So, I thank you for your kind help and also wanted
to ask, how is it possible to understand at which line of the source code
there is a problem while running the x optic or similar commands.


With kind regards,
Prasenjit Roy
Electronic Structures of Materials
Radboud University
Nijmegen
+31 (0) 24 36 52805
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[Wien] OPTIC error

[prasenjit roy]

Dear Prof Blaha  WIEN2k Users,




I was doing XMCD calculation using OPTIC in
Wien12.1. So for that I made a small test system and carried out
calculation. Which ran successfully. But when I chose a bigger system, it
fails. I used the same job file, same case.inop.
My lineup looks like below: runsp_lapw -p -c ,
 runsp_lapw -p -c -so, runsp_lapw -c -so -NI, runsp_lapw -c -so -s lapw1 -e
lcore , and finally x optic -c -so -up.  The job.error file gives strange
error, which I could not understand. Is it a memory problem?
---job.error
module: Command not found.
*** glibc detected *** /home/mhgdroy/WIEN2k_12/opticc: free(): invalid next
size (fast): 0x007eb670 ***
=== Backtrace: =
/lib/libc.so.6(+0x71e16)[0x2ae649590e16]
/lib/libc.so.6(cfree+0x6c)[0x2ae649595b8c]
/home/mhgdroy/WIEN2k_12/opticc[0x479bec]
/home/mhgdroy/WIEN2k_12/opticc[0x444b10]
/home/mhgdroy/WIEN2k_12/opticc[0x41db25]
/home/mhgdroy/WIEN2k_12/opticc[0x40362c]
/lib/libc.so.6(__libc_start_main+0xfd)[0x2ae64953dc8d]
/home/mhgdroy/WIEN2k_12/opticc[0x403529]
=== Memory map: 
0040-00552000 r-xp  00:15 27140826
/home/mhgdroy/WIEN2k_12/opticc
00752000-0075f000 rw-p 00152000 00:15 27140826
/home/mhgdroy/WIEN2k_12/opticc
0075f000-02424000 rw-p  00:00 0
 [heap]
2ae648c5c000-2ae648c7a000 r-xp  08:04 67110689
/lib/ld-2.11.3.so
2ae648c7a000-2ae648c7c000 rw-p  00:00 0
2ae648e79000-2ae648e7a000 r--p 0001d000 08:04 67110689
/lib/ld-2.11.3.so
2ae648e7a000-2ae648e7b000 rw-p 0001e000 08:04 67110689
/lib/ld-2.11.3.so
2ae648e7b000-2ae648e7c000 rw-p  00:00 0
2ae648e7c000-2ae648efc000 r-xp  08:04 67110724
/lib/libm-2.11.3.so
2ae648efc000-2ae6490fc000 ---p 0008 08:04 67110724
/lib/libm-2.11.3.so
2ae6490fc000-2ae6490fd000 r--p 0008 08:04 67110724
/lib/libm-2.11.3.so
2ae6490fd000-2ae6490fe000 rw-p 00081000 08:04 67110724
/lib/libm-2.11.3.so
2ae6490fe000-2ae649115000 r-xp  08:04 67110745
/lib/libpthread-2.11.3.so
2ae649115000-2ae649314000 ---p 00017000 08:04 67110745
/lib/libpthread-2.11.3.so
2ae649314000-2ae649315000 r--p 00016000 08:04 67110745
/lib/libpthread-2.11.3.so
2ae649315000-2ae649316000 rw-p 00017000 08:04 67110745
/lib/libpthread-2.11.3.so
2ae649316000-2ae64931b000 rw-p  00:00 0
2ae64931b000-2ae64931d000 r-xp  08:04 67110721
/lib/libdl-2.11.3.so
2ae64931d000-2ae64951d000 ---p 2000 08:04 67110721
/lib/libdl-2.11.3.so
2ae64951d000-2ae64951e000 r--p 2000 08:04 67110721
/lib/libdl-2.11.3.so
2ae64951e000-2ae64951f000 rw-p 3000 08:04 67110721
/lib/libdl-2.11.3.so
2ae64951f000-2ae649678000 r-xp  08:04 67110688
/lib/libc-2.11.3.so
2ae649678000-2ae649877000 ---p 00159000 08:04 67110688
/lib/libc-2.11.3.so
2ae649877000-2ae64987b000 r--p 00158000 08:04 67110688
/lib/libc-2.11.3.so
2ae64987b000-2ae64987c000 rw-p 0015c000 08:04 67110688
/lib/libc-2.11.3.so
2ae64987c000-2ae649881000 rw-p  00:00 0
2ae649881000-2ae649897000 r-xp  08:04 67110698
/lib/libgcc_s.so.1
2ae649897000-2ae649a96000 ---p 00016000 08:04 67110698
/lib/libgcc_s.so.1
2ae649a96000-2ae649a97000 rw-p 00015000 08:04 67110698
/lib/libgcc_s.so.1
2ae649a97000-2ae649efd000 rw-p  00:00 0
2ae64c00-2ae64c021000 rw-p  00:00 0
2ae64c021000-2ae65000 ---p  00:00 0
7fffe5ad1000-7fffe5af3000 rw-p  00:00 0
 [stack]
7fffe5b5c000-7fffe5b5d000 r-xp  00:00 0
 [vdso]
ff60-ff601000 r-xp  00:00 0
 [vsyscall]
---


I am also giving the case.inop file that I used,

--
375 1   number of k-points, first k-point
-5.0 5.0 381 Emin, Emax for matrix elements, NBvalMAX
XMCD 1 L23
6 number of choices (columns in *outmat): 2: hex or tetrag. case
1
2
3
4
5
6
OFF   ON/OFF   writes MME to unit 4



I hope you will help me solving this
problem and I will provide any other file if needed. Thank you very much in
advance.

With kind regards,
Prasenjit Roy
Electronic Structures of Materials
Radboud University
Nijmegen
+31 (0) 24 36 52805
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[Wien] OPTIC error

[Peter Blaha]

I don't know where the problem is. I never ran anything else than the 
test example (bcc Fe).

If you send me your struct file to my private email (if necessary with 
some magnetic information (FM,AFM) I'm willing to look into the problem.

Regards

On 03/20/2013 10:34 AM, prasenjit roy wrote:
 Dear Prof Blaha  WIEN2k Users,



  I was doing XMCD calculation using OPTIC in
 Wien12.1. So for that I made a small test system and carried out
 calculation. Which ran successfully. But when I chose a bigger system,
 it fails. I used the same job file, same case.inop.
  My lineup looks like below: runsp_lapw -p
 -c ,  runsp_lapw -p -c -so, runsp_lapw -c -so -NI, runsp_lapw -c -so -s
 lapw1 -e lcore , and finally x optic -c -so -up.  The job.error file
 gives strange error, which I could not understand. Is it a memory problem?
 ---job.error
 module: Command not found.
 *** glibc detected *** /home/mhgdroy/WIEN2k_12/opticc: free(): invalid
 next size (fast): 0x007eb670 ***
 === Backtrace: =
 /lib/libc.so.6(+0x71e16)[0x2ae649590e16]
 /lib/libc.so.6(cfree+0x6c)[0x2ae649595b8c]
 /home/mhgdroy/WIEN2k_12/opticc[0x479bec]
 /home/mhgdroy/WIEN2k_12/opticc[0x444b10]
 /home/mhgdroy/WIEN2k_12/opticc[0x41db25]
 /home/mhgdroy/WIEN2k_12/opticc[0x40362c]
 /lib/libc.so.6(__libc_start_main+0xfd)[0x2ae64953dc8d]
 /home/mhgdroy/WIEN2k_12/opticc[0x403529]
 === Memory map: 
 0040-00552000 r-xp  00:15 27140826
 /home/mhgdroy/WIEN2k_12/opticc
 00752000-0075f000 rw-p 00152000 00:15 27140826
 /home/mhgdroy/WIEN2k_12/opticc
 0075f000-02424000 rw-p  00:00 0
   [heap]
 2ae648c5c000-2ae648c7a000 r-xp  08:04 67110689
 /lib/ld-2.11.3.so http://ld-2.11.3.so
 2ae648c7a000-2ae648c7c000 rw-p  00:00 0
 2ae648e79000-2ae648e7a000 r--p 0001d000 08:04 67110689
 /lib/ld-2.11.3.so http://ld-2.11.3.so
 2ae648e7a000-2ae648e7b000 rw-p 0001e000 08:04 67110689
 /lib/ld-2.11.3.so http://ld-2.11.3.so
 2ae648e7b000-2ae648e7c000 rw-p  00:00 0
 2ae648e7c000-2ae648efc000 r-xp  08:04 67110724
 /lib/libm-2.11.3.so http://libm-2.11.3.so
 2ae648efc000-2ae6490fc000 ---p 0008 08:04 67110724
 /lib/libm-2.11.3.so http://libm-2.11.3.so
 2ae6490fc000-2ae6490fd000 r--p 0008 08:04 67110724
 /lib/libm-2.11.3.so http://libm-2.11.3.so
 2ae6490fd000-2ae6490fe000 rw-p 00081000 08:04 67110724
 /lib/libm-2.11.3.so http://libm-2.11.3.so
 2ae6490fe000-2ae649115000 r-xp  08:04 67110745
 /lib/libpthread-2.11.3.so http://libpthread-2.11.3.so
 2ae649115000-2ae649314000 ---p 00017000 08:04 67110745
 /lib/libpthread-2.11.3.so http://libpthread-2.11.3.so
 2ae649314000-2ae649315000 r--p 00016000 08:04 67110745
 /lib/libpthread-2.11.3.so http://libpthread-2.11.3.so
 2ae649315000-2ae649316000 rw-p 00017000 08:04 67110745
 /lib/libpthread-2.11.3.so http://libpthread-2.11.3.so
 2ae649316000-2ae64931b000 rw-p  00:00 0
 2ae64931b000-2ae64931d000 r-xp  08:04 67110721
 /lib/libdl-2.11.3.so http://libdl-2.11.3.so
 2ae64931d000-2ae64951d000 ---p 2000 08:04 67110721
 /lib/libdl-2.11.3.so http://libdl-2.11.3.so
 2ae64951d000-2ae64951e000 r--p 2000 08:04 67110721
 /lib/libdl-2.11.3.so http://libdl-2.11.3.so
 2ae64951e000-2ae64951f000 rw-p 3000 08:04 67110721
 /lib/libdl-2.11.3.so http://libdl-2.11.3.so
 2ae64951f000-2ae649678000 r-xp  08:04 67110688
 /lib/libc-2.11.3.so http://libc-2.11.3.so
 2ae649678000-2ae649877000 ---p 00159000 08:04 67110688
 /lib/libc-2.11.3.so http://libc-2.11.3.so
 2ae649877000-2ae64987b000 r--p 00158000 08:04 67110688
 /lib/libc-2.11.3.so http://libc-2.11.3.so
 2ae64987b000-2ae64987c000 rw-p 0015c000 08:04 67110688
 /lib/libc-2.11.3.so http://libc-2.11.3.so
 2ae64987c000-2ae649881000 rw-p  00:00 0
 2ae649881000-2ae649897000 r-xp  08:04 67110698
 /lib/libgcc_s.so.1
 2ae649897000-2ae649a96000 ---p 00016000 08:04 67110698
 /lib/libgcc_s.so.1
 2ae649a96000-2ae649a97000 rw-p 00015000 08:04 67110698
 /lib/libgcc_s.so.1
 2ae649a97000-2ae649efd000 rw-p  00:00 0
 2ae64c00-2ae64c021000 rw-p  00:00 0
 2ae64c021000-2ae65000 ---p  00:00 0
 7fffe5ad1000-7fffe5af3000 rw-p  00:00 0
   [stack]
 7fffe5b5c000-7fffe5b5d000 r-xp  00:00 0
   [vdso]
 ff60-ff601000 r-xp  00:00 0
   [vsyscall]
 ---


 I am also giving the case.inop file that I used,

 --
 375 1   number of k-points, first k-point
 -5.0 5.0 381 

[Wien] OPTIC ERROR

[prasenjit roy]

Dear Prof Blaha and WIEN2k users,



During OPTIC run I am having problem. I could not
understand the source of it from userguide and also the previous mailing
list so I decided to put it in mailing list. Hopefully you can help me
solving this.
I want to obtain XMCD for Fe2P (s.gr. 189). I ran
runsp_lapw -c -p . And after converging the scf cycle, I initialized for
SO, with magnetic direction along (0, 0, 1), and ran SO. runsp_lapw -c
-so, then changed, case.in2c, case.in1c, case.ksym, case.inc. Finally ran
runsp_lapw -so -c -s lapw1 -e lcore. Notice that, I ran normal scf cycle
with '-p' tag but later without it, so that the necessary weight, vector,
corewf files are generated. But putting the following case.inop
---
9 1   number of k-points, first k-point
-5.0 5.0 380 Emin, Emax for matrix elements, NBvalMAX
XMCD 1 L23
2 number of choices (columns in *outmat): 2: hex or tetrag. case
1 Re xx
3 Re zz
OFF   ON/OFF   writes MME to unit 4
--
I got error while running, x optic -c -so -up

--
module: Command not found.
forrtl: severe (64): input conversion error, unit 35, file
/home/mhgdroy/wiensample/sample/fe2p/xmcd/test1/sample1-so/sample1-so.corewfup
Image  PCRoutineLineSource
opticc 004E9F8D  Unknown   Unknown  Unknown
opticc 004E8A95  Unknown   Unknown  Unknown
opticc 00492AB0  Unknown   Unknown  Unknown
opticc 0045217A  Unknown   Unknown  Unknown
opticc 00451970  Unknown   Unknown  Unknown
opticc 004715B3  Unknown   Unknown  Unknown
opticc 0046E96F  Unknown   Unknown  Unknown
opticc 0043C80A  cor_mat_  220
 sph-UPcor_tmp.f
opticc 0041DB25  MAIN__459  opmain.f
opticc 0040362C  Unknown   Unknown  Unknown
libc.so.6  2B20F5692C8D  Unknown   Unknown  Unknown
opticc 00403529  Unknown   Unknown  Unknown

I checked my case.corewfup file, it is properly written. Then where the
error is coming from? Thank you very much in advance.


With kind regards,
Prasenjit Roy
Electronic Structures of Materials
Radboud University
Nijmegen
+31 (0) 24 36 52805
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[Wien] Optic and local orbital

[ali hamidani]

Dear Wien users,



I'm trying to calculate the optical properties with spin polarization
and with introducing the local orbital. The run has just finished
without any problems for all the steps but the output case.mat_diag
has NaN column values for all energies. I was changed the emin and
emax energies and also APW+lo to LAPW+lo but this problem not
dissipate, Knowing that the run without spin orbit work well.

We are using:

P4 with 2Gb RAM and 3.4 GHz processor

OS: fedora 5 and debian 5

the fortran Compilers: Intel 9 (wien2k v8) Intel 11 (wien2k v9.2)



A. Hamidani

Physics Laboratory at Guelma

Faculty of Sciences and Engineering

University of Guelma, P.O. Box 401, Guelma 24000, Algeria
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