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
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>
>
> --
> With regards
>
> Niraj Aryal
> Grad. Student
> Florida State University
> Tallahassee, Florida-32304
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] 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
>
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>


-- 
With regards

Niraj Aryal
Grad. Student
Florida State University
Tallahassee, Florida-32304
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Problem with x w2w -so -up (wien2wannier)

[Elias Assmann]

Dear Wen Fong Goh,

Sorry for the delayed reply, and thank you for the report both here
and on GitHub.  Since this problem has become a recurring issue, I will
continue the discussion here, where more users are likely to see it.

On 06/01/2016 01:43 AM, Wen Fong Goh wrote:
> Hi, I know this issue has been floating around in the mailing list, but
> I still couldn't find the solution. When I execute x w2w -up so, I got
> the following error:
> 
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image  PCRoutineLine   
> Source
> w2wc   004EED15  Unknown   Unknown  Unknown
> w2wc   004ECAD7  Unknown   Unknown  Unknown
> w2wc   004946C4  Unknown   Unknown  Unknown
> w2wc   004944D6  Unknown   Unknown  Unknown
> w2wc   0043FED6  Unknown   Unknown  Unknown
> w2wc   00443AF0  Unknown   Unknown  Unknown
> libpthread.so.02EE31850  Unknown   Unknown  Unknown
> w2wc   0046709D  Unknown   Unknown  Unknown
> w2wc   0042B8B3  read_vec_  52 
> read_vec.f

On 06/01/2016 11:57 PM, Wen Fong Goh wrote:
> I don't think that's the case, all of the other work fine with spin
> orbit coupling. What bothers me is that, for the same material, it works
> well with cubic structure, but when I change to tetragonal, it fails.

I am not sure if I reproduced your error.  I do get an error in the
situation you describe, but also in the cubic case.  The messages are
different from what you see as well, but that might be compiler-related.

In the tetragonal case, I see

   *** Error in `w2wc': free(): invalid next size (normal):
0x0235ed90 ***
   forrtl: severe (67): input statement requires too much data, unit 9,
file W-14.2.vectorsoup
   Image  PCRoutineLine
Source

   Stack trace terminated abnormally.

In the cubic case instead it is

*** Error in `w2wc': free(): invalid next size (normal):
0x0257c490 ***
*** Error in `w2wc': free(): invalid next size (normal):
0x025805f0 ***
Abort

Anyway, those errors happen with the version of wien2wannier included
in Wien2k 14.2, which I assume you are using.  With the current
development version, I get no error.

Could you try the development version and report back if the error is
fixed?  If so, could you also check if the results make sense?  I only
tested if w2wc runs without error.

To do this, go to https://github.com/wien2wannier/wien2wannier and
clone or download the repository (there is a green button for that).
When you have that, go to the wien2wannier directory

$ cd wien2wannier-master

and make and unpack a “dist” tarball

$ make wien-dist
$ tar -xvf wien2wannier-*-wiendist.tar.gz

Now I suggest you copy your original Wien2k directory (below, `wien2k')
and replace it with a copy.  This should ensure that the new
executables will be in your path.

$ cp -r wien2k wien2k-new-w2w
$ mv wien2k wien2k-old
$ ln -s wien2k-new-w2w wien2k
$ cd wien2k-new-w2w

There, overwrite the wien2wannier files and recompile

$ tar -xvf
../wien2wannier-master/wien2wannier-*-wiendist/wien2wannier-*-expand-in-wienroot.tar
$ ../wien2wannier-master/compile_wien2wannier.sh

To make sure that you are running the new versions, you can do

$ ls -ld $(dirname $(which w2w))


Elias


PS: Strangely, I have been unable to find your original post in the
archive http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/,
though the answers to it are there.



signature.asc
Description: OpenPGP digital signature
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] Reagrding Van Der Waals Interactions

[sikander Azam]

Dear all
In wien2k calculations do we include the Van Der Waals Interactions? if not
then why.
Regards
Azam
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html