date:20180304

Re: [Wien] wannier functions

2018-03-04 Thread Jyoti Thakur

Thank you for kindly response.

Warm Regards
---
Jyoti Thakur
National Post-Doctoral Fellow,
Department of Physics & Astrophysics,
University of Delhi
New Delhi-110007, (New Delhi) INDIA

*always think +ve.*

On 28 February 2018 at 11:45, Jyoti Thakur  wrote:

> Thanks for ur reply.
>
> We are using new version of Wien2k_16.1.
>
> on this site, *https://wien2wannier.github.io/
>   *already mentioned that;
>
> Wienwannier 2.0.0 is included in the WIEN2k_16.1
>  distribution; to
> use it, simply install the latest Wien2k version.
> Wien2wannier-specific documentation is included in SRC_w2w/.
>
> Please help us to properly resolve this problem.
>
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>
> Dear WIEN2k users,
> We are running the test calculations for GaAS - Wannier functions as
> mentioned on Wien2k tutorials/youtube.
> We have followed all steps as shown in youtube video.
> We have reached on the step;
>
>  init_w2w
> continue with  wannier90 or restart with kgen?  (c/r)
> r
> next is kgen
> >   kgen -fbz(13:03:34)
>1  symmetry operations without inversion
>   NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
> 0
>  length of reciprocal lattice vectors:   1.019   1.019   1.019   0.000
> 0.000   0.000
>   Specify 3 mesh-divisions (n1,n2,n3):
> 8 8 8
>   Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
> 0
>  512  k-points generated, ndiv=   8   8   8
> KGEN ENDS
> 0.0u 0.0s 0:07.48 0.0% 0+0k 0+696io 0pf+0w
> -> check wann.klist for generated K-points
> -> continue with findbands or execute kgen again (c/e)?
> c
> >   write_inwf -f wann (13:03:45)
>  ++ write_inwf using wann.struct ++
>
>  Atoms found:
>   1   Ga  Z=31.0  pos= 0.000  0.000  0.000  locrot= 1.000  0.000  0.000
> 0.000  1.000  0.000
> 0.000  0.000  1.000
>   2   As  Z=33.0  pos= 0.250  0.250  0.250  locrot= 1.000  0.000  0.000
> 0.000  1.000  0.000
> 0.000  0.000  1.000
>
>   + `wann.inwf' already exists, press Ctrl-D now to keep it +
>
> > minimal and maximal band indices [Nmin Nmax]? 11 18
> > next proj. (8 to go; Ctrl-D if done)? Ga:s,p
> added 4 projections: 1:s,px,py,pz
> > next proj. (4 to go; Ctrl-D if done)? As:s,p
> added 4 projections: 2:s,px,py,pz
>
> --> 8 bands, 8 initial projections
>   + updated `wann.inwf' -- do not forget to change `win' file, if
> necessary +
> -> check wann.inwf for bands, ljmax and projections
> -> continue or execute write_inwf again (c/e)?
> c
> >   write_win  (13:04:08)
> -> check wann.win for relevant options (disentanglement?)
> -> continue with nnkp or execute write_win again (c/e)?
> c
> -> wannier90.x -pp computes kmesh...
> >   wannier90 -pp(13:04:10)
> /home/manish/program/WIEN17/wannier90: line 167: wannier90.x: command not
> found
> 0.0u 0.0s 0:00.02 0.0% 0+0k 0+0io 0pf+0w
> *error: command   /home/manish/program/WIEN17/wannier90 -ppfailed*
>
>
> Please help us to resolve this problem.
>
>
>
>
> Warm Regards
> ---
> Jyoti Thakur
> National Post-Doctoral Fellow,
> Department of Physics & Astrophysics,
> University of Delhi
> New Delhi-110007, (New Delhi) INDIA
>
> *always think +ve.*
>
>
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[Wien] Fwd: XMCD_Optic_error

2018-03-04 Thread Jyoti Thakur

Respected Sir

I am trying to run the XMCD calculations for simple case of bcc Fe. I saw
in WIEN2k mailing list  related to XMCD problems;
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07677.html
I have followed these steps:
1) runsp_lapw -p
2) runsp_lapw -so -p after initso_lapw with 001 direction and reduced
symmetry
3) edit fe.in2, fe.inc as per UG instructions
4) cp fe.struct fe.ksym & xkgen -so with large kmesh
5) x lapw1 -up/dn -p, x lapwso -up -p, x lapw2 -fermi -up -so -p, x lcore
-up/dn -p

after that if I run the optic command without XMCD then it run successfully
& fe.symmatup files get generated.

But if I add XMCD 1 L23 line to fe.inop then run the x optic -up -p
command: optic crashed (as given below) and fe.symmatup, fe.symmat1up and
fe.symmat2up remains empty.


x optic -up  -p
running OPTIC in parallel mode
[1] 12025
[1]  + Done   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >>  ...
[1] 12030
[1]  + Done   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >>  ...
[1] 12035
[1]  + Done   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >>  ...
[1] 12040
[1]  + Done   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >>  ...
**  OPTIC crashed!
0.0u 0.0s 0:00.72 8.3% 0+0k 0+496io 0pf+0w
error: command   /home/manish/program/WIEN17/opticpara -up upoptic.def
failed



x optic -up -so -p
running OPTIC in parallel mode
[1] 7382
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLine
Source
opticc 00403B82  atpar_111
atpar_op.f
opticc 0044438C  cor_mat_  340
sph-UPcor_tmp.f
opticc 0041C00F  MAIN__476  opmain.f
opticc 0040291C  Unknown   Unknown  Unknown
libc.so.6  149870F95830  Unknown   Unknown  Unknown
opticc 00402809  Unknown   Unknown  Unknown
[1]  + Done   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >>  ...
[1] 7388
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLine
Source
opticc 00403B82  atpar_111
atpar_op.f
opticc 0044438C  cor_mat_  340
sph-UPcor_tmp.f
opticc 0041C00F  MAIN__476  opmain.f
opticc 0040291C  Unknown   Unknown  Unknown
libc.so.6  148CE9CC1830  Unknown   Unknown  Unknown
opticc 00402809  Unknown   Unknown  Unknown
[1]  + Done   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >>  ...
[1] 7394
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLine
Source
opticc 00403B82  atpar_111
atpar_op.f
opticc 0044438C  cor_mat_  340
sph-UPcor_tmp.f
opticc 0041C00F  MAIN__476  opmain.f
opticc 0040291C  Unknown   Unknown  Unknown
libc.so.6  1499C8207830  Unknown   Unknown  Unknown
opticc 00402809  Unknown   Unknown  Unknown
[1]  + Done   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >>  ...
[1] 7400
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLine
Source
opticc 00403B82  atpar_111
atpar_op.f
opticc 0044438C  cor_mat_  340
sph-UPcor_tmp.f
opticc 0041C00F  MAIN__476  opmain.f
opticc 0040291C  Unknown   Unknown  Unknown
libc.so.6  146C94AC0830  Unknown   Unknown  Unknown
opticc 00402809  Unknown   Unknown  Unknown
[1]  + Done   ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f
.lock_$lockfile[$p] ) >>  ...
**  *OPTIC crashed!*
0.0u 0.0s 0:00.83 10.8% 0+0k 0+712io 0pf+0w
error: command   /home/manish/program/WIEN17/opticcpara -up -c -so
upoptic.def   failed

Please help me to resolve this problem.
Thanks in advance

-- 
warm regards:


Priti Rani
Junior Research Fellow
DST-EMR Project
Department of Physics
Kurukshetra University
Kurukshetra-136119
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Re: [Wien] Reg: File to get the number of electrons in majority and minority spin cases for d-orbital

2018-03-04 Thread Fecher, Gerhard

you find the charges and magnetic moments inside the spheres as well as the 
interstitial in the file case.scfm (indeed also in case.scf)

Your remark 
" As these compounds are metallic in nature the arrived magnetism is due to the 
itinerant electrons."
might not be the truth, in case of Mn you find very often (not to say mostly 
always) localized magnetism !

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peram 
sreenivasa reddy [peramsreeni...@gmail.com]
Gesendet: Montag, 5. März 2018 05:15
An: A Mailing list for WIEN2k users
Betreff: [Wien] Reg: File to get the number of electrons in majority and 
minority spin cases for d-orbital

Dear Wien2K,

I am working on magnetic metallic systems which are having Mn atoms, which are 
responsible for magnetic nature in these systems. As these compounds are 
metallic in nature the arrived magnetism is due to the itinerant electrons. 
Here i just want to know the number of electrons in majority and minority spin 
cases separately for Mn-3d orbitals. From the density of calculations i can 
find the states for the Mn-3d orbitals. But i want to calculate the number of 
electrons. Is there any file to get the information regarding the number of 
electrons in each spin case?


Thanking you.
--
P.V.SREENIVASA REDDY
Research Scholar
Department of Physics
Indian Institute of Technology
Hyderabad
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Re: [Wien] Reg: File to get the number of electrons in majority and minority spin cases for d-orbital

2018-03-04 Thread Stefaan Cottenier

The number of majority and minority spins per orbital (within the muffin tin 
sphere of the atom only!) is given in a series of numbers in the :QTLxxx line, 
where the :PCSxxx line above it tells you what every number means. For instance:

:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
:QTL001: 1.0355 2.9406 2.4833 0.0021 0.9807 1.9598 0. 0.4858 0.9931 1.0042

There is such a line for majority and for minorty spin. Subtract them from each 
other, and you have the magnetic moment per orbital (within the sphere).

Stefaan


Van: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] Namens Peram 
sreenivasa reddy
Verzonden: maandag 5 maart 2018 5:15
Aan: A Mailing list for WIEN2k users 
Onderwerp: [Wien] Reg: File to get the number of electrons in majority and 
minority spin cases for d-orbital

Dear Wien2K,

I am working on magnetic metallic systems which are having Mn atoms, which are 
responsible for magnetic nature in these systems. As these compounds are 
metallic in nature the arrived magnetism is due to the itinerant electrons. 
Here i just want to know the number of electrons in majority and minority spin 
cases separately for Mn-3d orbitals. From the density of calculations i can 
find the states for the Mn-3d orbitals. But i want to calculate the number of 
electrons. Is there any file to get the information regarding the number of 
electrons in each spin case?


Thanking you.
--
P.V.SREENIVASA REDDY
Research Scholar
Department of Physics
Indian Institute of Technology
Hyderabad
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[Wien] Reg: File to get the number of electrons in majority and minority spin cases for d-orbital

2018-03-04 Thread Peram sreenivasa reddy

Dear Wien2K,

I am working on magnetic metallic systems which are having Mn atoms, which
are responsible for magnetic nature in these systems. As these compounds
are metallic in nature the arrived magnetism is due to the itinerant
electrons. Here i just want to know the number of electrons in majority and
minority spin cases separately for Mn-3d orbitals. From the density of
calculations i can find the states for the Mn-3d orbitals. But i want to
calculate the number of electrons. Is there any file to get the information
regarding the number of electrons in each spin case?


Thanking you.
-- 
*P.V.SREENIVASA REDDY*

*Research ScholarDepartment of Physics *
*Indian Institute of Technology*
*Hyderabad*
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Re: [Wien] Extra vertical lines in bandstructure in spaghetti

2018-03-04 Thread Gavin Abo

Thanks Prof. Blaha.  I tried it on my test case, andthe lines only 
appear on the M, K, and GAMMA points now. So, it seems to work fine 
now.  The case.bands.agr plot does not show SIGMA like the 
case.spaghetti_ps does.  However, I can manually add the SIGMA (or other 
special labels) in xmgrace to my case.bands.agr plot, if I want them.


[ 
https://github.com/gsabo/WIEN2k-Patches/blob/master/17.1/SrPtAs_bandstructure_vlines_patched.pdf 
]


On 2/28/2018 1:52 AM, Peter Blaha wrote:
I've changed bz_lin.f  in SRC_spaghetti and it seems to solve the 
problem. Please try it.


Regards

On 02/23/2018 10:42 PM, Sergio Castillo Robles wrote:

Hi, thank you for your response,

I changed the data toler value from 1.d-07 to 1.d-05 by myself, and 
recompiled with ./siteconfig, R Compile/Recompile, S Select program, 
spaghetti


but the problem still persist.

Who should i send the files to?

Thanks for your answer and your time

Regards


2018-02-19 20:29 GMT-08:00 Gavin Abo >:


    What did you change the data toler value to?  The 1.d-07 [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15787.html

    ] to 1.d-05 [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16402.html

    ]?
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Re: [Wien] wannier functions

[Wien] Fwd: XMCD_Optic_error

Re: [Wien] Reg: File to get the number of electrons in majority and minority spin cases for d-orbital

Re: [Wien] Reg: File to get the number of electrons in majority and minority spin cases for d-orbital

[Wien] Reg: File to get the number of electrons in majority and minority spin cases for d-orbital

Re: [Wien] Extra vertical lines in bandstructure in spaghetti

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