date:20180228

Re: [Wien] Component of spin polarization

2018-02-28 Thread Peter Blaha


run:

x lapwdm -up -so   and check the case.scfdmup file.

On 02/28/2018 11:50 AM, Md. Fhokrul Islam wrote:

Hi Prof Blaha and Wien2k users,

I am interested in calculating expectation values of different 
components of spin operator for a given quantization direction for a 
surface calculation. More specifically, if I set quantization along some 
in-plane direction, say along x-axis (in case.inso file), how can I 
obtain the expectation value of out-of-plane component  from Wien2k 
calculations? Is it saved in some output file?



Thanks,
Fhokrul


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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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Re: [Wien] Fwd: wannier functions

2018-02-28 Thread Gavin Abo

wien2wannier in WIEN2k 16.1 might be old and buggy.  Trying to get the 
new versions of wien2wannier and Wannier90 working with WIEN2k 16.1 
might be more challenging for you.  Thus, you might have better success 
in using WIEN2k 17.1, using wien2wannier from the GitHub repository [ 
https://github.com/wien2wannier/wien2wannier ], and Wannier90 [ 
http://wannier.org/download.html ]. As was mentioned before, the 
wien2wannier that comes with WIEN2k 17.1 contains the wrong version of 
the write_inwf_lapw file, such that you have to use the one from the 
GibHub repository [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16927.html 
].

On 2/27/2018 11:15 PM, 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.

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 -pp    failed*

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

2018-02-28 Thread Peter Blaha

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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--

  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
--
  subroutine bz_lin(v,nv,lines,nlines,x,nbreak,break)
! *
!
  IMPLICIT REAL*8 (A-H,O-Z)
!  INCLUDE 'param.inc'
!
  dimension  v(3,*)
  dimension  lines(*)
  dimension  x(*)
!
  dimension  v0(3),vdir(3),vdir1(3)
  logical  break(*)
!
  data toler  /1.d-06/
!---
!
!.INITIALIZE LINE-CHECK;  the 1. and the 2. k-point always build
! a Brillouin-Zone line
  nlines=1
  lines(1)=1
  v0(1)  =v(1,1)
  v0(2)  =v(2,1)
  v0(3)  =v(3,1)
  vdir(1)=v(1,2) - v(1,1)
  vdir(2)=v(2,2) - v(2,1)
  vdir(3)=v(3,2) - v(3,1)
  xsum=sqrt( vdir(1)**2 + vdir(2)**2 + vdir(3)**2 )
  x(1)=0.
  x(2)=xsum
  nbreak=0
  break(1)=.false.
  break(2)=.false.
  dmax=10.*xsum
  dbreak=2.d0*xsum  
! dmax indicates gap between 2 lines
  jkp=2
!
!.START SEARCH LOOP FOR ALL OTHER K-POINTS
 10   continue
  jkp=jkp+1
 if(jkp.gt.nv) goto 100
  d=sqrt( (v(1,jkp)-v(1,jkp-1))**2 + (v(2,jkp)-v(2,jkp-1))**2 &
  + (v(3,jkp)-v(3,jkp-1))**2 )
 if(d.gt.dbreak) then
!print*,'break1'
	d=dmax
	xsum=xsum + d
x(jkp)=xsum
	nbreak=nbreak+1
	break(jkp)=.true.
nlines=nlines+1
lines(nlines)=jkp-1
nlines=nlines+1
lines(nlines)=jkp
v0(1)=v(1,jkp)
v0(2)=v(2,jkp)
v0(3)=v(3,jkp)
vdir(1)=v(1,jkp+1)-v(1,jkp)
vdir(2)=v(2,jkp+1)-v(2,jkp)
vdir(3)=v(3,jkp+1)-v(3,jkp)
dbreak=2.d0*sqrt( vdir(1)**2 + vdir(2)**2 + vdir(3)**2 )
goto 10
 else
	break(jkp)=.false.
 endif
	 xsum=xsum + d
 x(jkp)=xsum
 eps1=(v(1,jkp)-v0(1))*vdir(2) - (v(2,jkp)-v0(2))*vdir(1)
 eps2=(v(2,jkp)-v0(2))*vdir(3) - (v(3,jkp)-v0(3))*vdir(2)
 eps3=(v(1,jkp)-v0(1))*vdir(3) - (v(3,jkp)-v0(3))*vdir(1)
! print*,jkp,eps1,eps2,eps3,toler
  vdir1(1)=v(1,jkp) - v(1,jkp-1)
  vdir1(2)=v(2,jkp) - v(2,jkp-1)
  vdir1(3)=v(3,jkp) - v(3,jkp-1)
  absvdir1=sqrt(vdir1(1)**2+vdir1(2)**2+vdir1(3)**2)
  absvdir =sqrt(vdir(1)**2+vdir(2)**2+vdir(3)**2)
  vtest=(vdir(1)*vdir1(1)+vdir(2)*vdir1(2)+vdir(3)*vdir1(3))/absvdir/absvdir1 -1.d0
!print *,vtest,eps1
!print*,'vdir',vdir
!print*,'vdir1',vdir1
!if((vdir(1)-vdir1(1).gt.toler).or.(vdir(2)-vdir1(2).gt.toler).or.(vdir(3)-vdir1(3).gt.toler)) then
if(abs(vtest).gt.1.d-6) then
! if (abs(eps1).gt.toler .or. abs(eps2).gt.toler &
! .or. abs(eps3).gt.toler)  then
!print*,'break2',eps1,eps2,eps3
nlines=nlines+1
lines(nlines)=jkp-1
v0(1)=v(1,jkp-1)
v0(2)=v(2,jkp-1)
v0(3)=v(3,jkp-1)
vdir(1)=v(1,jkp)-v(1,jkp-1)
vdir(2)=v(2,jkp)-v(2,jkp-1)
vdir(3)=v(3,jkp)-v(3,jkp-1)
dbreak=2.d0*sqrt( vdir(1)**2 + vdir(2)**2 + vdir(3)**2 )
 endif
  goto 10
!
!.READY
 100  continue
  lines(nlines+1)=nv
  return
  end
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Re: [Wien] How to approximate the <I^2> value from wien2K

2018-02-28 Thread Peter Blaha

Thank's for the nice summary. It contains a lot of hints how to proceed
and calculate the necessary quantitites.

It would be very valuable if one of the users who is interesting in
these quantities contributes his scripts/modifications/workflow to make
them generally available.

Peter Blaha

On 02/28/2018 06:06 AM, Gavin Abo wrote:
As far as I know, WIEN2k still does not include a package to calculate
[
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14478.html
].

For WIEN2k calculations, I have seen calculated with the
Gaspari-Gyorffy formula [ https://doi.org/10.1016/j.jallcom.2017.09.299 ].

"We thank W. E. Pickett for sharing the RMTA code with us" [
https://doi.org/10.1103/PhysRevB.74.184519 ]

However, I haven't seen Pickett's [
http://physics.ucdavis.edu/people/faculty/warren-pickett ] RMTA code
available to the general public.

As I recall, the calculation might require that you modify yourself
atpar.f [
http://wien.zeus.theochem.tuwien.ac.narkive.com/ffod74Mc/calculation-of-electron-phonon-coupling-constant
].

On 2/27/2018 3:54 AM, pachineela rambabu wrote:
Dear Wien2k, the electron-phonon coupling can be calculated by using
the formula

*Lambda=(Eta)/(m)*, Here Eta is Hopefield parameter and can be
written as

*Eta= N(Ef)**, Here N(Ef) is total density of states and is
the square of electron-phonon matrix element over fermi surface.

By using some approximations can be written as 0.5*(Theta D^2),
here Theta D is Debye temperature. And m is average atomic mass

So the final formula will become as

*Lambda=(N(Ef)*)/(m*0.5*Theta D^2).*

Here i am facing the problem how to approximate the value from
wien2K band structure calculations.

Please suggest a solution.

--
*P. Rambabu*
PhD Scholor
Physics, IIT Hyderabad
Mobile: 9074508220.

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P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] Fwd: wannier functions

2018-02-28 Thread Peter Blaha

You don't need wien2wannier, this is included in WIEN2k_16, but you 
still need wannier90 package.



On 02/28/2018 07:15 AM, 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.
























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 -pp    failed*


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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--

  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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Re: [Wien] Component of spin polarization

Re: [Wien] Fwd: wannier functions

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

Re: [Wien] How to approximate the <I^2> value from wien2K

Re: [Wien] Fwd: wannier functions

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