Re: [Wien] Error in wien2wannier for spin orbit coupling case

[Elias Assmann]

On 07/05/2016 07:18 PM, Niraj Aryal wrote:
> However, there is something serious thing I am encountering. When I do
> wannier90 calculation after finding case.mmn, case.amn and case.eig (up
> and down spins are added using w2waddsp), it gives me negative spread
> for Omega I e.g:
> 
>  Spreads (Ang^2)   Omega I  = -2549.235637370
>    Omega D  =  1558.555122007
>Omega OD =  3178.612948567
> Final Spread (Ang^2)   Omega Total  =  2187.932433204
> 
> But we know that the spread has to be positive because it is expectation
> value of (r- )^2 . I found similar post here:
> http://mailman.qe-forge.org/pipermail/wannier/2008-September/000199.html

Hm, I do not recall ever seeing negative values for the Ω components.
For completeness, note that the expectation value corresponds to the
*total* Ω; but nonetheless Ω_I must be nonnegative also on its own.
Also, your Ω_D and Ω_OD look very large.  (Typically, they should be
small compared to Ω_I.)

> Since Omega I is only calculated from the case.mmn file, I suspect that
> there is some problem in doing so.

As Jonathan noted in the e-mail you linked, this is the case for an
isolated group of bands (no disentanglement).  (This is not to say that
the error is not on the wien2wannier side, which it almost surely is.)

When you mention `w2waddsp`, does that mean you ran that program
manually?  You should not need to do that, it is called by `x wannier90
-so`.  Did you follow the procedure outlined in the wiki
?

If the problem persists, I can try it myself, but please give me any
parameters I need, i.e. anything that differs from

init -b -sp
runsp
initso
runsp -so

and the bands and initial projections you used.


Elias

-- 
Elias Assmann

Wien2Wannier: maximally localized Wannier functions
  from linearized augmented plane waves

 http://wien2wannier.github.io/
  https://github.com/wien2wannier/wien2wannier/



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Re: [Wien] Error in wien2wannier for spin orbit coupling case

[Niraj Aryal]

Sorry, somehow I did not get the error again. I must have done something
stupid before. I am using intel compiler version 2016.1.150.

However, there is something serious thing I am encountering. When I do
wannier90 calculation after finding case.mmn, case.amn and case.eig (up and
down spins are added using w2waddsp), it gives me negative spread for Omega
I e.g:

 Spreads (Ang^2)   Omega I  = -2549.235637370
   Omega D  =  1558.555122007
   Omega OD =  3178.612948567
Final Spread (Ang^2)   Omega Total  =  2187.932433204

But we know that the spread has to be positive because it is expectation
value of (r- )^2 . I found similar post here:
http://mailman.qe-forge.org/pipermail/wannier/2008-September/000199.html

Since Omega I is only calculated from the case.mmn file, I suspect that
there is some problem in doing so.

I am attaching input file. You are welcome to try this.



On Mon, Jul 4, 2016 at 11:38 AM, Elias Assmann 
wrote:

> Dear Niraj,
>
> On 07/02/2016 02:57 AM, Niraj Aryal wrote:
> > Thank you Elias. The newer version of w2w ran without giving any
> > errors for test case. I will do more tests and let you know.
>
> Good to hear, and thank you for reporting the compilation error.
>
> > For this, I used the executables from the old SRC_trig directory and
> > they work fine with the new w2w executable.
>
> This should pose no problems, except that there have been some
> bugfixes in write_win_backend.
>
> > write_win_backend.f(292): error #6460: This is not a field name that
> > is defined in the encompassing structure.
>
> L. 292 is the empty line after
>
> do i=1,inwf%Nproj
>print fmt_centers, centers(i)
> end do
>
> I can only assume that the error refers to inwf%Nproj.  This is a bit
> odd because this and other fields of the same structure are used
> throughout that file.  Are there any other errors?  What compiler and
> version are you using?
>
> Also, can you make sure that write_inwf_backend.f is compiled against
> the new util_w2w.F?  For instance, compile it in the wien2wannier
> source directory rather than the Wien2k one (“cd
> wien2wannier/SRC_trig; make write_win_backend”).
>
>
> Elias
>
> --
> Elias Assmann
> Institute of Theoretical and Computational Physics
> TU Graz   
>
>
>
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>
>


-- 
With regards

Niraj Aryal
Grad. Student
Florida State University
Tallahassee, Florida-32304


Zr2Te2P.struct_orig
Description: Binary data
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Re: [Wien] Error in wien2wannier for spin orbit coupling case

[Elias Assmann]

Dear Niraj,

On 07/02/2016 02:57 AM, Niraj Aryal wrote:
> Thank you Elias. The newer version of w2w ran without giving any
> errors for test case. I will do more tests and let you know.

Good to hear, and thank you for reporting the compilation error.

> For this, I used the executables from the old SRC_trig directory and
> they work fine with the new w2w executable.

This should pose no problems, except that there have been some
bugfixes in write_win_backend.

> write_win_backend.f(292): error #6460: This is not a field name that
> is defined in the encompassing structure.

L. 292 is the empty line after

do i=1,inwf%Nproj
   print fmt_centers, centers(i)
end do

I can only assume that the error refers to inwf%Nproj.  This is a bit
odd because this and other fields of the same structure are used
throughout that file.  Are there any other errors?  What compiler and
version are you using?

Also, can you make sure that write_inwf_backend.f is compiled against
the new util_w2w.F?  For instance, compile it in the wien2wannier
source directory rather than the Wien2k one (“cd
wien2wannier/SRC_trig; make write_win_backend”).


Elias

-- 
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz   




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Re: [Wien] Error in wien2wannier for spin orbit coupling case

[Niraj Aryal]

Thank you Elias. The newer version of w2w ran without giving any errors for
test case. I will do more tests and let you know.

However, the compilation of executables in SRC_trig directory gave
problems. This gives me error like:

write_win_backend.f(292): error #6460: This is not a field name that is
defined in the encompassing structure.

For this, I used the executables from the old SRC_trig directory and they
work fine with the new w2w executable.

Thank you again!

On Fri, Jul 1, 2016 at 8:58 AM, Elias Assmann 
wrote:

> Dear Niraj,
>
> On 06/30/2016 08:04 PM, Niraj Aryal wrote:
> > Dear Elias
> > Thank you for your reply.
> > This is full error message I get when I run x w2w -up -so -p
> >
> > forrtl: severe (39): error during read, unit 9, file
> > /home/aryal/work_wein2k/lapw/Zr2Te2P/wannier/./wannier.vectorsoup_1
> > Image  PCRoutineLine
> > Source
> > w2wc   0043CB33  Unknown   Unknown
> Unknown
> > w2wc   00465A44  Unknown   Unknown
> Unknown
> > w2wc   00429D82  read_vec_  52
> > read_vec.f
> > w2wc   004238FD  MAIN__159
> main.f
> > w2wc   00403B9E  Unknown   Unknown
> Unknown
> > libc.so.6  0037F501ED5D  Unknown   Unknown
> Unknown
> > w2wc   00403AA9  Unknown   Unknown
> Unknown
> > 0.042u 0.037s 0:00.09 77.7%0+0k 24+32io 0pf+0w
>
> This looks a lot like the error reported recently by Wen Fong Goh on the
> mailing list and here
>  (as well as by
> others), although this observation:
>
> > However, the program runs smoothly in serial version!
>
> does not fit.
>
> So also in your case, I would advise you to try the latest development
> version.  If you send me your struct file and relevant parameters, I can
> also try it out, if the calculation is not too large.
>
> > Also as I said here:
> >
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14497.html
> ,
> >  I get no error at all when I consider bands starting from band index 1!
>
> Oops, I missed that message.  (In the interest of “netiquette”, if you
> find more information related to a previous e-mail, it is usually better
> to reply to that e-mail rather than starting a new thread.)
>
>
> Elias
>
>
>
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>


-- 
With regards

Niraj Aryal
Grad. Student
Florida State University
Tallahassee, Florida-32304
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Re: [Wien] Error in wien2wannier for spin orbit coupling case

[Elias Assmann]

Dear Niraj,

On 06/30/2016 08:04 PM, Niraj Aryal wrote:
> Dear Elias
> Thank you for your reply.
> This is full error message I get when I run x w2w -up -so -p
> 
> forrtl: severe (39): error during read, unit 9, file
> /home/aryal/work_wein2k/lapw/Zr2Te2P/wannier/./wannier.vectorsoup_1
> Image  PCRoutineLine   
> Source
> w2wc   0043CB33  Unknown   Unknown  Unknown
> w2wc   00465A44  Unknown   Unknown  Unknown
> w2wc   00429D82  read_vec_  52 
> read_vec.f
> w2wc   004238FD  MAIN__159  main.f
> w2wc   00403B9E  Unknown   Unknown  Unknown
> libc.so.6  0037F501ED5D  Unknown   Unknown  Unknown
> w2wc   00403AA9  Unknown   Unknown  Unknown
> 0.042u 0.037s 0:00.09 77.7%0+0k 24+32io 0pf+0w

This looks a lot like the error reported recently by Wen Fong Goh on the
mailing list and here
 (as well as by
others), although this observation:

> However, the program runs smoothly in serial version!

does not fit.

So also in your case, I would advise you to try the latest development
version.  If you send me your struct file and relevant parameters, I can
also try it out, if the calculation is not too large.

> Also as I said here: 
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14497.html ,
>  I get no error at all when I consider bands starting from band index 1!

Oops, I missed that message.  (In the interest of “netiquette”, if you
find more information related to a previous e-mail, it is usually better
to reply to that e-mail rather than starting a new thread.)


Elias




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Re: [Wien] Error in wien2wannier for spin orbit coupling case

[Niraj Aryal]

Thank you for taking part in this discussion Wasim.
No I have not changed symmetry operation to 1.
On Jul 1, 2016 6:50 AM, "Elias Assmann"  wrote:

> On 07/01/2016 07:33 AM, wasim raja Mondal wrote:
> >   Have you change symmetry operation 1 before running
> init_w2w?
>
> Why would you do that?
>
>
>
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Re: [Wien] Error in wien2wannier for spin orbit coupling case

[Elias Assmann]

On 07/01/2016 07:33 AM, wasim raja Mondal wrote:
>   Have you change symmetry operation 1 before running init_w2w?

Why would you do that?




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Re: [Wien] Error in wien2wannier for spin orbit coupling case

[wasim raja Mondal]

Dear Niraj,
  Have you change symmetry operation 1 before running init_w2w?

Thanks
wasim

On Thu, Jun 30, 2016 at 11:34 PM, Niraj Aryal 
wrote:

> Dear Elias
> Thank you for your reply.
> This is full error message I get when I run x w2w -up -so -p
>
> forrtl: severe (39): error during read, unit 9, file
> /home/aryal/work_wein2k/lapw/Zr2Te2P/wannier/./wannier.vectorsoup_1
> Image  PCRoutineLine
> Source
> w2wc   0043CB33  Unknown   Unknown  Unknown
> w2wc   00465A44  Unknown   Unknown  Unknown
> w2wc   00429D82  read_vec_  52
> read_vec.f
> w2wc   004238FD  MAIN__159  main.f
> w2wc   00403B9E  Unknown   Unknown  Unknown
> libc.so.6  0037F501ED5D  Unknown   Unknown  Unknown
> w2wc   00403AA9  Unknown   Unknown  Unknown
> 0.042u 0.037s 0:00.09 77.7%0+0k 24+32io 0pf+0w
>
>
> However, the program runs smoothly in serial version!
>
> Also as I said here:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14497.html
> ,
>  I get no error at all when I consider bands starting from band index 1!
>
>
>
> On Wed, Jun 29, 2016 at 12:02 PM, Elias Assmann 
> wrote:
>
>> Dear Niraj Aryal,
>>
>> Sorry for the delayed reply.  I will give my two Euro cents on your
>> report below.  If you have solved the problem in the meantime, please
>> tell us what it was.
>>
>> On 06/15/2016 06:37 AM, Niraj Aryal wrote:
>> > The crystal I am working is Zr2Te2P which has rhombohedral lattice
>> > structure and has inversion symmetry. First I performed spin polarized
>> > with spin orbit coupling DFT calculation and as per the direction in the
>> > manual of w2w, I performed following steps:
>> >
>> >  ->prepare_w2wdir dft_dir wannier_dir
>> >
>> > ->cd wannier_dir ; then init_w2w
>> >
>> > -> x lapw1 -up -p ; x lapw1 -dn -p
>> >
>> > -> x lapwso -up -p
>> >
>> >  -> x w2w -up -so -p
>>
>> This appears to be correct.
>>
>> > /forrtl: severe (39): error during read, unit 9, file
>> wannier.vectorsoup_1/
>>
>> This is not a lot of information to go by.  Are there no other messages?
>>
>> Does the same thing happen in a non-parallelized calculation?  (If
>> necessary use fewer k-points, smaller RKmax etc.)
>>
>>
>> Elias
>>
>>
>>
>> ___
>> Wien mailing list
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>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>
>
> --
> With regards
>
> Niraj Aryal
> Grad. Student
> Florida State University
> Tallahassee, Florida-32304
>
>
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Re: [Wien] Error in wien2wannier for spin orbit coupling case

[Niraj Aryal]

Dear Elias
Thank you for your reply.
This is full error message I get when I run x w2w -up -so -p

forrtl: severe (39): error during read, unit 9, file
/home/aryal/work_wein2k/lapw/Zr2Te2P/wannier/./wannier.vectorsoup_1
Image  PCRoutineLine
Source
w2wc   0043CB33  Unknown   Unknown  Unknown
w2wc   00465A44  Unknown   Unknown  Unknown
w2wc   00429D82  read_vec_  52
read_vec.f
w2wc   004238FD  MAIN__159  main.f
w2wc   00403B9E  Unknown   Unknown  Unknown
libc.so.6  0037F501ED5D  Unknown   Unknown  Unknown
w2wc   00403AA9  Unknown   Unknown  Unknown
0.042u 0.037s 0:00.09 77.7%0+0k 24+32io 0pf+0w


However, the program runs smoothly in serial version!

Also as I said here:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14497.html ,
 I get no error at all when I consider bands starting from band index 1!



On Wed, Jun 29, 2016 at 12:02 PM, Elias Assmann 
wrote:

> Dear Niraj Aryal,
>
> Sorry for the delayed reply.  I will give my two Euro cents on your
> report below.  If you have solved the problem in the meantime, please
> tell us what it was.
>
> On 06/15/2016 06:37 AM, Niraj Aryal wrote:
> > The crystal I am working is Zr2Te2P which has rhombohedral lattice
> > structure and has inversion symmetry. First I performed spin polarized
> > with spin orbit coupling DFT calculation and as per the direction in the
> > manual of w2w, I performed following steps:
> >
> >  ->prepare_w2wdir dft_dir wannier_dir
> >
> > ->cd wannier_dir ; then init_w2w
> >
> > -> x lapw1 -up -p ; x lapw1 -dn -p
> >
> > -> x lapwso -up -p
> >
> >  -> x w2w -up -so -p
>
> This appears to be correct.
>
> > /forrtl: severe (39): error during read, unit 9, file
> wannier.vectorsoup_1/
>
> This is not a lot of information to go by.  Are there no other messages?
>
> Does the same thing happen in a non-parallelized calculation?  (If
> necessary use fewer k-points, smaller RKmax etc.)
>
>
> Elias
>
>
>
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>


-- 
With regards

Niraj Aryal
Grad. Student
Florida State University
Tallahassee, Florida-32304
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Re: [Wien] Error in wien2wannier for spin orbit coupling case

[Elias Assmann]

Dear Niraj Aryal,

Sorry for the delayed reply.  I will give my two Euro cents on your
report below.  If you have solved the problem in the meantime, please
tell us what it was.

On 06/15/2016 06:37 AM, Niraj Aryal wrote:
> The crystal I am working is Zr2Te2P which has rhombohedral lattice
> structure and has inversion symmetry. First I performed spin polarized
> with spin orbit coupling DFT calculation and as per the direction in the
> manual of w2w, I performed following steps:
> 
>  ->prepare_w2wdir dft_dir wannier_dir
> 
> ->cd wannier_dir ; then init_w2w
> 
> -> x lapw1 -up -p ; x lapw1 -dn -p
> 
> -> x lapwso -up -p
> 
>  -> x w2w -up -so -p

This appears to be correct.

> /forrtl: severe (39): error during read, unit 9, file wannier.vectorsoup_1/

This is not a lot of information to go by.  Are there no other messages?

Does the same thing happen in a non-parallelized calculation?  (If
necessary use fewer k-points, smaller RKmax etc.)


Elias




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[Wien] Error in wien2wannier for spin orbit coupling case

[Niraj Aryal]

Dear Wien2Wannier developer/ experts

I noticed couple of strange things in w2w . I am reporting this hoping that
it will help the developers /experts to figure out the problem in w2w,
especially for spin orbit coupling case, which has been floating around for
a while.

1)
As I reported here:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg1.html,
x w2w -so works for some crystals and doesn't work at all for others.

Now I found that it works for all the cases if we consider the bands
starting from the lowest bands i.e. the case.inwf file should always
contain bands starting from 1 but we can go to any highest band we want.
But this makes the calculation really inefficient and useless.

2)
 While I was playing with graphene without spin orbit coupling, (actually
graphite with large separation between two layers), w2w failed for parallel
case but worked for serial case for both intel and gfortran compiler. But I
am yet to try the serial calculation for spin orbit coupling case. I don't
know if this has any connection with the error I mentioned above.

I will report if I found something more on this.

-- 
With regards

Niraj Aryal
Grad. Student
Florida State University
Tallahassee, Florida-32304
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[Wien] Error in wien2wannier for spin orbit coupling case

[Niraj Aryal]

Dear wien2wannier developer

I am a novice wien2k user. I am running wien2k version 14.2 compiled with
intel compilers on machine with Centos operating system. I am trying to use
wien2wannier interface to get MLWF. I have been struggling with a strange
bug. I know this bug has been floating around for a while.I would really
appreciate your input.
So, here is my problem:

The crystal I am working is Zr2Te2P which has rhombohedral lattice
structure and has inversion symmetry. First I performed spin polarized with
spin orbit coupling DFT calculation and as per the direction in the manual
of w2w, I performed following steps:

 ->prepare_w2wdir dft_dir wannier_dir

->cd wannier_dir ; then init_w2w

-> x lapw1 -up -p ; x lapw1 -dn -p

-> x lapwso -up -p

 -> x w2w -up -so -p

In this step, I get error like:

*forrtl: severe (39): error during read, unit 9, file wannier.vectorsoup_1*

and similar error for the down spin.

Strangely, I did not get this error for bcc iron when I was trying to
reproduce the example 18 result in the Wannier90 manual.

However I tried the similar thing for BaTiO3 crystal (by using the struct
file given in the lambda0 directory of BerryPi package) . And, I got the
same error. I wonder if this error occurs only for crystals with certain
symmetry.

The strange thing is w2w works fine without spin orbit coupling for all of
the above crystals.

I would really appreciate you feedback. Thank you!

-- 
With regards

Niraj Aryal
Grad. Student
Florida State University
Tallahassee, Florida-32304
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