Re: [Wien] Wien2k 16 siteconfig_lapw error

[Peter Blaha]

Thanks for the report.

A patched siteconfig_lapw is attached and the sources at the download 
page have been updated.


Regards


 12/13/2016 07:22 PM, Ingo Loa wrote:

I also encountered this problem with a standard ifort configuration
(system I). As far as I can see, the error occurs if no FFTW_LIBS are
specified. Lines 143 onwards in siteconfig_lapw seem to assume that
FFTW_LIBS is set to some path:

set FFTWpath = `grep FFTW_LIBS $bin/WIEN2k_OPTIONS | cut -f 3 -d: |cut
-f 3 -d ' ' | cut -c3-`
set i=`echo $FFTWpath|wc`
iloop:
@ i[3] -= 1
set test=`echo $FFTWpath|cut -c$i[3]`
if("$test" != "/") goto iloop
if( $i[3] < 1 ) set i[3]=1
set FFTWpath = `echo $FFTWpath|cut -c1-$i[3]`

It may be enough to skip this part if FFTW_LIBS (or FFTWpath) is empty.


Ingo




At 13/12/2016  17:19, you wrote:

Nobody can reproduce this, when you don't tell us what "system" you
specified and also what other options you selected.

Is it one of the "supported" ones (ifort or gfortran )?

Am 13.12.2016 um 17:42 schrieb Kefeng Wang:

Dear WIEN2k developers and users,



Thanks a lot for effort to make the new version available. I am trying
to compile the WIEN2k 16, but I got problem running siteconfig_law. For
the first time running siteconfig_lapw, after I specified the compiler
and compile option, the screen shows "cut: fields and positions are
numbered from 1" and stop there. If I force to quite the siteconfig_lapw
and run it again, it gave nothing but that message again. Did anybody
meet this and could help me out?



Thanks.



Best

Kefeng Wang



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Dr Ingo Loa Tel: +44 131 6517212
The University of Edinburgh
School of Physics and Astronomy
  and Centre for Science at Extreme Conditions
King's Buildings, Edinburgh EH9 3FD, United Kingdom





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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
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siteconfig_lapw.gz
Description: GNU Zip compressed data
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[Wien] incorrect band splitting when RLO added for a system with spatial inversion

[Martin Gmitra]

Dear Wien2k users,

I am facing a problem with symmetry preserved result when relativistic
local orbital (RLO) is added to the spin-orbit coupling calculations.

The system is bismuthene, a 2D layer of Bi atoms, in orthorombic
lattice WITH inversion.

Without RLO the bands are doubly degenerated, up to numerical
precision below 1 micro eV, (correct result).

By adding RLO for 5P_1/2 (found by autosearch to -8.08 Ry, close to
the -8.3 Ry from lstart) the bands split. For the top valence band it
can reach values of several meV (!), see plot in the attachment.
It stays degenerate at Gamma point while at the other time-reversal
invariant points (X, Y, and S point in the plot) it does not.

My question is:
How to improve precision?
Do you have any idea what could be reason for and provide possible
hint how to solve the problem?

Another (perhaps minor) point:
Autosearch finds RLO at -8.08 Ry while lstart finds for 5P_1/2 value
-8.3 Ry, what is behind the 0.2 Ry renormalization?

Note 1:
Calculations done by version 14.2, XC_PBESOL and default basis type
used, increasing Emax and Rmax do not improve results, the "ghost"
splitting stays there.

Note 2:
Wien2k version 16 gives similar results.
For intallation -- I had to patch the siteconfig script commenting line 148
if("$test" != "/") goto iloop
otherwise it runs into the infinite iloop if the FFTWl_LIBS are not set up.


Best regards,
Martin Gmitra
Uni Regensburg
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[Wien] Wien2k 16 siteconfig_lapw error

[Martin Kroeker]

Ingo Loa has it nailed of course - that whole loop makes no sense when FFTWpath
is empty (and hence i=0) to begin with
-- 
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg

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[Wien] Wien2k 16 siteconfig_lapw error

[Martin Kroeker]

This must be related to the (new) script code that tries to digest the
FFTW_OPTION setting. Around line 145 of the siteconfig_lapw script there
is some funky looping over the FFTWpath string (trying to find "/" path
separator characters apparently) where variable i[3] is used as an
argument to "cut -c" while it is reduced by one in every iteration of 
the "iloop" loop.
There is an
> if( $i[3] < 1 ) set i[3]=1
in line 149 to make sure it does not suddenly go out of range, but this
is very probably too late for the 
> set test=`echo $FFTWpath|cut -c$i[3]`
that happens in line 147 - suggest to move the "if" line before that.
-- 
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg

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Re: [Wien] Wien2k 16 siteconfig_lapw error

[Ingo Loa]

I also encountered this problem with a standard ifort configuration 
(system I). As far as I can see, the error occurs if no FFTW_LIBS are 
specified. Lines 143 onwards in siteconfig_lapw seem to assume that 
FFTW_LIBS is set to some path:


set FFTWpath = `grep FFTW_LIBS $bin/WIEN2k_OPTIONS | cut -f 3 -d: 
|cut -f 3 -d ' ' | cut -c3-`

set i=`echo $FFTWpath|wc`
iloop:
@ i[3] -= 1
set test=`echo $FFTWpath|cut -c$i[3]`
if("$test" != "/") goto iloop
if( $i[3] < 1 ) set i[3]=1
set FFTWpath = `echo $FFTWpath|cut -c1-$i[3]`

It may be enough to skip this part if FFTW_LIBS (or FFTWpath) is empty.


Ingo




At 13/12/2016  17:19, you wrote:
Nobody can reproduce this, when you don't tell us what "system" you 
specified and also what other options you selected.


Is it one of the "supported" ones (ifort or gfortran )?

Am 13.12.2016 um 17:42 schrieb Kefeng Wang:

Dear WIEN2k developers and users,



Thanks a lot for effort to make the new version available. I am trying
to compile the WIEN2k 16, but I got problem running siteconfig_law. For
the first time running siteconfig_lapw, after I specified the compiler
and compile option, the screen shows "cut: fields and positions are
numbered from 1" and stop there. If I force to quite the siteconfig_lapw
and run it again, it gave nothing but that message again. Did anybody
meet this and could help me out?



Thanks.



Best

Kefeng Wang



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--
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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__

Dr Ingo Loa Tel: +44 131 6517212
The University of Edinburgh
School of Physics and Astronomy
  and Centre for Science at Extreme Conditions
King's Buildings, Edinburgh EH9 3FD, United Kingdom



--
The University of Edinburgh is a charitable body, registered in
Scotland, with registration number SC005336.

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Re: [Wien] Wien2k 16 siteconfig_lapw error

[Peter Blaha]

Nobody can reproduce this, when you don't tell us what "system" you 
specified and also what other options you selected.


Is it one of the "supported" ones (ifort or gfortran )?

Am 13.12.2016 um 17:42 schrieb Kefeng Wang:

Dear WIEN2k developers and users,



Thanks a lot for effort to make the new version available. I am trying
to compile the WIEN2k 16, but I got problem running siteconfig_law. For
the first time running siteconfig_lapw, after I specified the compiler
and compile option, the screen shows “cut: fields and positions are
numbered from 1” and stop there. If I force to quite the siteconfig_lapw
and run it again, it gave nothing but that message again. Did anybody
meet this and could help me out?



Thanks.



Best

Kefeng Wang



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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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[Wien] Wien2k 16 siteconfig_lapw error

[Kefeng Wang]

Dear WIEN2k developers and users,

 

Thanks a lot for effort to make the new version available. I am trying to
compile the WIEN2k 16, but I got problem running siteconfig_law. For the
first time running siteconfig_lapw, after I specified the compiler and
compile option, the screen shows "cut: fields and positions are numbered
from 1" and stop there. If I force to quite the siteconfig_lapw and run it
again, it gave nothing but that message again. Did anybody meet this and
could help me out?

 

Thanks.

 

Best

Kefeng Wang

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Re: [Wien] [wien2wannier] unit of |w(r)|^2 in case.xsf and case.psink

[Elias Assmann]

Dear Wenhu Xu,

On 12/12/2016 08:10 PM, Xu Wenhu wrote:
> Then I want to check the normalization of the wannier function, so I
> integrate the grid and assume the unit of |w(r)|^2 to be 1/A^3, as
> the unit parameter set in my case.inwplot file. But the number turns
> to be ~450, too much larger than the expected 1.

The most important factor is likely the number of k-points.  You are
probably using wien2wannier 1.0 (as included in Wien2k 14.2), where an
erroneous factor of sqrt(#k-points) was included in the WFs (see
wien2wannier issue #2 at https://git.io/wf-norm).  To fix this issue,
best upgrade to the brand-new Wien2k 16.1
.

Then, depending on what you did, you might see a remaining factor of
Å/Bohr.  To get that right, keep in mind:

 * the unit of distance you selected in case.inwplot (in the template,
   Å is selected, contrary to Wien2k convention);

 * the proper “dV” factor (in the header of case_i.psink, the lengths
   of the plot axes are always given in Bohr, regardless of the units
   option -- I should probably change that).

> Please see below the case.inwplot I used. The length of grid axes is
> twice of the lattice vectors, and the number of mesh points is
> 100x100x100.

Normally, you do not need to worry about WF normalization.  If for
some reason you do, then you need to be very careful about the
integration.  In my experience from one project [1], you may need to
go to surprisingly large plot regions (2×2×2 may or may not suffice,
depending on your unit cell and the shape of your WFs).

But to do a convergence study in the r-mesh, you also have to make
sure your r-meshes are commensurate.  That is to say, if the r-points
are slightly shifted from one mesh to another, you will pick up
contributions from different regions of the (sharply peaked) WFs and
converge to a different integral.

In summary: If possible, it is best to treat the r-integral over the
WFs as an arbitrary constant.


Elias


[1] T. Ribic, E. Assmann, A. Tóth, and K. Held, Phys. Rev. B 90,
165105 (2014)



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Re: [Wien] volume optimization

[Víctor Luaña Cabal]

On Tue, Dec 13, 2016 at 05:00:01PM +0530, Rajneesh Chaurasiya wrote:
> I have optimised the cubic structure by calculating the total energy with
> varying the lattice parameter size (%). In the optimised file, data has
> been plotted between the total energy and volume of cell. i found that the
> optimized lattice parameter is 8.19 angstrom and corresponding volume of
> cell is 928.34 (a.u3). now if i change the lattice parameter from angstrom
> to atomic unit and calculate the volume then i found 3702 (a.u3) approx. so
> i could not find how the conversion taken place. So can any one suggest
> what types of conversion are happened in the background.

Rajneesh,

1) 3702/928.34 approx 4 (3.9878)
2) The 4 factor agrees with a F structure. The rest is basic crystallography.
3) A cubic structures is not enough information. What cubic? A Pm-3m? A Im-3m?
   A Fm-3m? The three are correct cubic structures (different, of course).

Best,
 Dr. Víctor Luaña
--
.  ."De la cuna a la tumba es una escuela, por eso lo que llamas
   / `' \problemas son lecciones."
  /(o)(o)\   (From the cradle to the grave life is a school, ...)
 /`. \/ .'\  -- Facundo Cabral, Cuna
/   '`'`   \ 
|  \'`'`/  | "When are we ready to learn something? Motivation is the
|  |'`'`|  | Motivation is the most important step in education."
 \/`'`'`'\/  -- adapted from Adam Steltzner, 2016 (ElPaís)
==(((==)))==+===
! Dr.Víctor Luaña, in silico chemist & prof. !
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain !
! e-mail:    !
! phone: +34-985-103491  fax: +34-985-103125 !
++
 GroupPage: 
 Articles:  
 git-hub:   

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[Wien] volume optimization

[Rajneesh Chaurasiya]

Dear all.

I have optimised the cubic structure by calculating the total energy with
varying the lattice parameter size (%). In the optimised file, data has
been plotted between the total energy and volume of cell. i found that the
optimized lattice parameter is 8.19 angstrom and corresponding volume of
cell is 928.34 (a.u3). now if i change the lattice parameter from angstrom
to atomic unit and calculate the volume then i found 3702 (a.u3) approx. so
i could not find how the conversion taken place. So can any one suggest
what types of conversion are happened in the background.

-- 
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
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[Wien] wien2wannier in WIEN2k_16

[Elias Assmann]

Dear wien2wannier users,

Please take note of the following *backward-incompatible changes* in
your favorite LAPW → MLWF interface:

 * The format of `case.inwplot' changed. Several outdated options have
   been removed, as has `write_inwplot'.  The new script
   `checkinwplot' converts old-style input files.  `x wplot' calls
   this script automatically, but to use a converted file, you must
   re-run `wplot':

  $ x wplot  # prints notification about converted file
  $ x wplot  # use converted file

 * In spin-polarized cases, `x w2w -up|-dn' now expects separate input
   files case.inwfup and case.inwfdn.  To re-run `w2w' in an existing
   directory, copy `case.inwf':

  $ cp -vi $(basename $PWD).inwf $(basename $PWD).inwfup \
&& mv -vi $(basename $PWD).inwf $(basename $PWD).inwfdn


This release incorporates a number of fixes and enhancements that have
accumulated since Wien2k 14.2.  For more details, see
https://git.io/w2w-NEWS-2.0 or the file $WIENROOT/SRC_w2w/NEWS.

Many of those changes were the direct result of users' feedback.  In
particular, I would like to thank Marc Höppner, Hong Jiang, Okan
Köksal, Gernot Kraberger, Laurence Marks, Oleg Rubel, Liang Si, Yundi
Quan, Ulrich Wedig, Jiaxu Yan, Jianxin Zhu, and Manuel Zingl for their
valuable comments on past versions.


Elias Assmann

-- 
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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