Re: [Wien] Some questions about the vec2ascii program

[Majid Yazdani]

Dear Elias,

Thank you for your reply.

> If you want to “change the .vector files” (to continue with lapw2 using
> the new ones?) are you sure vec2ascii is the best way to proceed?  If
> you need to write them in binary, maybe you can skip the plain-text step.

If one would like to shift up the unoccupied eigenvalues by a constant for
a specific test, one would change the case.vector_* files. If seems that
for this purpose, it is better to do it by case.energy_* files. But,
case.energy will not be read by optic programs, e.eg., joint, which will be
not the case for case.vector_* files. Therefore, for performing some tests,
sometimes it is necessary to change the case.vector_* files. The problem is
that these files are written in binary format and not plain text.

> > Why is the size of the case. vector_ascii very larger than that of  the

> > case.vectors?

> Because the regular vector files are in binary rather than plain text.
> Thus they need much less space and less time to read and write.  I
> suppose that is the reason why they are stored in binary in the first
> place.  (You can try zipping the plain-text file, that should get it
> back to roughly the binary-file size.)

I agree that the size of the binary file would be much smaller than that of
the plain text files.

But, why the size of the case.vector_* files after converting to the plain
text (by vectoascii.f) is extremely larger than the case.evergy_* files.
Maybe the contain something different information. For sure, let us below
be more specific:

The size of the case.vector_ascii is 23 GB, which is a very huge file
containing 258212 lines and a lot of numbers, such as:

   200.27362000200.27362000   0.2736200

  0.2736200   0.2736200   0.2736200

  0.2736200   0.2736200   0.2736200

  0.2736200   0.2736200   0.2736200

  0.2736200

  0.2736200   0.2736200999.

   999.   -7.018620   -4.203990

   999.999.999.

   999.999.999.

   200.27362000200.27362000   0.2736200

  0.2736200   0.2736200   0.2736200

  0.2736200   0.2736200   0.2736200

  0.2736200   0.2736200   0.2736200

...

...

-1.46   0.2736200999.

   999.   0.2736200997.

   999.999.999.

   999.999.999.





  4.1667000E-002  4.1667000E-002  0.125

  14461 380   2.00

   0   0   0   0   0  -1

   0   0   1   0   0  -2

   0   0   2  -1   0   0

   0  -1   0  -1   0  -1

   0  -1  -1  -1   1   0

   1  -1   0   0   0  -3

  -1   0   1   0  -1   1



It think (not sure) that the above numbers are eigenstates (eigenvectors).
Would you define them briefly?





   1  -7.01540920782534

 (-2.250661217384320E-002,1.508762338607992E-006)

 (1.139994727227741E-002,-5.037695264130348E-002)

 (-2.330138915571060E-002,5.017163359211065E-002)

 (2.704514744040314E-002,-2.591049798575077E-002)

 (8.987824962136723E-003,2.541751193880288E-002)

 (2.330943044229561E-002,-4.141986541679435E-002)

 (-5.258802097284960E-003,4.137985040990097E-002)

 (1.610254803281257E-002,8.917348017717748E-003)

 (-2.523090756774244E-002,3.148827640890420E-002)

 (-1.314607410722211E-003,3.687820728756205E-002)

 (2.419438559389675E-002,-3.704925760303695E-002)

 (3.634582867616986E-003,3.104219186831369E-002)

 (-3.470075450496499E-003,-3.124083316825541E-002)

 (2.206212327534758E-002,-8.831701494829002E-003)

 (-2.426241845685801E-002,3.559980466981998E-002)

 (1.281770013979188E-002,1.540842018493259E-002)

 (2.246466029105721E-002,-3.991509267749825E-002)

 (-5.034561976173568E-003,3.975895297966223E-002)




It think (not sure) that the above numbers are eigenvalues. Would you
define them briefly?

Here, I am a little bit confused. If the above numbers represent the
eigenvalues, why the magnitudes of them are close to zero, but the
magnitudes of the numbers given in the case.energy_* are between -7 Ry to 2
Ry (around the energy window in case.in1c)?

Why the total size of the case.energy_* files (around 3.9 MB) are much
smaller than the size of the case.vector_ascii 

Re: [Wien] wien2wannier for non-spinpolarized SOC cases

[Elias Assmann]

On 10/24/2014 05:56 PM, Zhu, Jianxin wrote:

Hi Elias,

In the earlier versions, I did

$x w2w -so
$cp CASE.eig CASE.eigup
$cp CASE.eig CASE.eigdn

Will it work still?


For w2w, -so only makes sense together with -up or -dn.



Jianxin



On 10/24/14 7:00 AM, "Elias Assmann"  wrote:


Dear wien2wannier users,

There is a minor problem in the Œwannier90¹ script for cases with
spin-orbit coupling but without spin polarization.  It looks for Œeigup¹
and Œeigdn¹ files which do not exist.  The easiest solution is simply to
copy the Œeig¹ file:

$ x w2w -so -up && x w2w -so -dn
$ cp CASE.eig CASE.eigup
$ cp CASE.eig CASE.eigdn
$ x wannier90 -so

--
Elias Assmann (TU Wien)

Wien2Wannier: maximally localized Wannier functions
   from linearized augmented plane waves



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Re: [Wien] Some questions about the vec2ascii program

[Elias Assmann]

Hi Majid,

I am cross-posting this to the mailing list.

On 10/25/2014 12:34 PM, Majid Yazdani wrote:

I have two questions about the vec2ascii program. Could you help me to
solve them?


First off, I do not really consider ‘vec2ascii’ fully supported.  I 
wrote that code for a specific problem and thought it might be helpful 
for other people as well.  I have not tested it since then.



I use the wien2k14.1 code to calculate the electronic and optical
properties of a compound by 12 core Intel processor.I need to change the
case.vectores for some calculations. So I use the vec2ascii which is
implemented in the wien2k14.1 to do this.


If you want to “change the .vector files” (to continue with lapw2 using 
the new ones?) are you sure vec2ascii is the best way to proceed?  If 
you need to write them in binary, maybe you can skip the plain-text step.



After running this program a case.vector_ascii is produced.


That's already good news, I suppose!  ;-)


The size of the case. vector_ascii is:

[papi@cm6 case]$ du -sh case.vector_ascii

23G case.vector_ascii

While the size of the case.vectore is:

[papi@cm6 case]$ du -sh case.vector*

619Mcase.vector_1

…

620Mcase.vector_12



Why is the size of the case. vector_ascii very larger than that of  the
case.vectors?


Because the regular vector files are in binary rather than plain text. 
Thus they need much less space and less time to read and write.  I 
suppose that is the reason why they are stored in binary in the first 
place.  (You can try zipping the plain-text file, that should get it 
back to roughly the binary-file size.)



Is there any program to reproduce the case.vectors from the modified
case.vector_ascii file so that they are suitable for the Wien2k code?


Not that I know of.  Of course, you can try “reversing” the input code …


--
Elias Assmann
Institute of Solid State Physics
Vienna University of Technology

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[Wien] Help needed in DFTD3 of layered structure

[Dileep Krishnan]

Dear users and developers,

i am using DFT-D3 for calculation of structure optimization of bulk MoS2. For 
the minimum energy structure (calculated by including dftd3) there is huge a 
net attractive force on the S atom (-2810 mRy/bohr). When I am trying to 
minimize the forces, the energy of system goes high making it unstable. How to 
find the stable atomic positions?

-- 
Dileep Krishnan,
Int. Ph. D Student,
International Centre for Materials Science (ICMS),
Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR),
Jakkur, Bangalore-560064,
INDIA.
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