Re: [Wien] Xcrysden issues with w2web

2020-06-13 Thread Gavin Abo 

Maybe there is still a problem with your XCRYSDEN_TOPDIR, refer to:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18555.html

http://www.democritos.it/pipermail/xcrysden/2020-January/001975.html


Regarding DISPLAY, maybe the following link to a xcrysden mailing list 
post can help:



http://www.democritos.it/pipermail/xcrysden/2020-May/001993.html


On 6/11/2020 2:51 PM, Johnathon Street wrote:
Thank you for the response. That did resolve the issue. I am now 
seeing "Requires X-windows system..." in the view struct portion of 
w2web. I do have an xserver runner, as I am running on Ubuntu. Is 
there a place where I need to set DISPLAY?



*From:* Wien  on behalf of 
Gavin Abo 

*Sent:* Saturday, June 6, 2020 11:05 AM
*To:* wien@zeus.theochem.tuwien.ac.at 
*Subject:* Re: [Wien] Xcrysden issues with w2web

Most likely you just need to kill and restart w2web.


Refer to:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11246.html 
[mail-archive.com] 



https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01987.html 
[mail-archive.com] 




On 6/6/2020 11:49 AM, Johnathon Street wrote:
I unable to view crystal with Xcrysden in w2web environment. However, 
I am able to view directly from terminal when typing Xcrysden in 
command line. I have found through the mailing list that 
XCRYSDEN_TOPDIR needs to be set, but I am unsure what it should be 
set to. Any help would be appreciated. I am running WIEN2k_19.2 and 
Xcrysden version 1.6.2.

Current Directory
 XCRYSDEN_TOPDIR=/usr/local/share/xcrysden-1.6.2
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Re: [Wien] A new question about the spin texture calculations in WIEN2k

2020-06-13 Thread Artem Tarasov 

Thank you for your clarification.

I have chosen a simple way and made only minor changes in lapwdm.f. 
Now I save only one value of the weigh(1,:) array, which is read from 
case.weightup, and put all other values to zero, and do so for all 
eigenvalues that belongs to the corresponding k-point (it was added as 
additional regime of lapwdm).


However, I have noticed two interesting facts:

1) Putting all except for the one values of the weigh(1,:) array  to 
zero always leads to zero spin projections. Nevertheless, if I change 
these weight zero values to very small ones (0.01), I get spin 
projections that are not zero and really depend on energy eigenvalues.


2) Running “x lapw2 -so -up” before “x lapwdm -up -so” always leads to 
zero spin projections. However, I think that everything is ok, if I 
use “x lapw2 -so -up -band”. I’m not sure that it is right step. I 
just don’t fully understand a difference between these two options for 
only one k-point.


So, I’m confused again but now I feel that I am very close to 
resolving my long-standing task.

Would you be so kind to help me to figure out these two facts?

Sincerely yours,
Artem Tarasov
Department of Solid State Electronics
SPSU.
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Re: [Wien] libxc 5.0.0

2020-06-13 Thread Tran, Fabien 
I think that it is enough to replace all "_f03_" by "_f90_" in libxc.F and 
inputpars.F of SRC_lapw0.?



From: Wien  on behalf of Gavin Abo 

Sent: Saturday, June 13, 2020 11:02 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] libxc 5.0.0


The libxc website [1] has a new version 5.0.0, but it doesn't compile with 
WIEN2k (version 19.2).  I have linked in libxc 4.3.4 from [2] instead.  Does 
anyone have a patch for using the version 5.0.0?

[1] https://www.tddft.org/programs/libxc/download/

[2] https://www.tddft.org/programs/libxc/download/previous/

Thanks,

Gavin
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[Wien] libxc 5.0.0

2020-06-13 Thread Gavin Abo 
The libxc website [1] has a new version 5.0.0, but it doesn't compile 
with WIEN2k (version 19.2).  I have linked in libxc 4.3.4 from [2] 
instead.  Does anyone have a patch for using the version 5.0.0?


[1] https://www.tddft.org/programs/libxc/download/

[2] https://www.tddft.org/programs/libxc/download/previous/

Thanks,

Gavin

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[Wien] WIEN2k_19.2.tar Missing SRC_lapw1

2020-06-13 Thread Gavin Abo 

Prof. Blaha,

When you have a chance, can you please fix the WIEN2k_19.2.tar in the 
download area of the website?  It seems that some change happened 
recently to it because the SRC_lapw1.tar.gz that used to be there when 
it was extracted from the downloaded file in the past is not there when 
you download it today.


Thanks,

Gavin

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Re: [Wien] Volume has changed during running optimization of c/a with constant volume & b/a

2020-06-13 Thread Lyudmila Dobysheva 

12.06.2020 20:38, shamik chakrabarti wrote:
Also, I 
have quite sure that I have not taken option 2 instead of option 3 & 
also I have not mix between a & b. This statement is very true & 
justified from the fact that this discrepancy of difference in volume in 
the two two successive  process (a) volume optimization with 
a:b:c=constant and (b) c/a optimization with constant volume & b/a are 
observed in a series of calculations concerning different transition 
metal ions replacing Ni.


   Please help!


First, you didn't give the info necessary, then you gave it with small 
portions, now it is spread over different letters...

So let's start from the beginning.

You have done volume optimization. So,
-send the struct file that had the minimal ENE, let it be structV
-send the recommendation of the program (eplot? its output with the 
recommended volume)

-send the struct file that you had constructed, let it be structIni
-send the set of struct files that were constructed with x optimize (add 
your answers to the program's questions)

-send the file (its part) from which you see the inconsistent volume

And before sending the tar - check it carefully. Prof. Blaha had pointed 
few places where you should pay attention.


Best wishes
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)
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Re: [Wien] Volume has changed during running optimization of c/a with constant volume & b/a

2020-06-13 Thread shamik chakrabarti 
Dear Sir,

  Thank you so much. I got the points.

with regards,

On Sat, 13 Jun 2020 at 13:34, Gavin Abo  wrote:

> By volume on the w2web page, are you referring to the estimated actual
> optimized volume (or lattice constants) given by the Equation of State
> fit(s) such as by Birch-Murnaghan seen in the post at [1]? As you have
> probably read in the post [2] or noticed, the case.struct files from "x
> optimize" do not contain the structure parameters for the estimated
> actual optimized volume. Therefore, you have to take the fitted
> structure parameters and enter them in StructGen for example to create
> the optimized struct file unless you specified a very dense set of
> structure changes in "x optimize" around the energy minimum, usually
> pinpointed from a previous "x optimize" using a course set of structure
> changes, in which taking the struct file closest to the minimum
> approximately gives the same parameters as that from a fit.  There was a
> previous example given for one of the cases [3] that might help with
> other cases.  If you know Fortran, I think it was
> SRC_optimize/optimize.f that contained the code on how the input
> structure parameters are changed by "x optimize" to become the output
> struct files.  It your looking for fit results outside of w2web, those
> seem to be found in the case.outputeos* files [4-6]. Hopefully [1-12]
> will be helpful to you on the topic of structure optimization.
>
> [1]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16043.html
> [2] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-June/014835.html
> [3]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10071.html
> [4]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15957.html
> [5]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08565.html
> [6]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14372.html
> [7]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02002.html
> [8]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06932.html
> [9]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02859.html
> [10]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09397.html
> [11]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17074.html
> [12]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17347.html
>
> On 6/12/2020 11:14 PM, shamik chakrabarti wrote:
> > Dear All,
> >   I am sending the LiNiNbO4_ca_initial.struct file which
> > is obtained after volume optimization with a:b:c =constant. Also I am
> > sending LiNiNbO4_ba_initial.struct which is obtained after c/a
> > optimization with constant volume and b/a. Both the structures are
> > showing same unit cell volume as ~ 2144 bohr^3 as I have obtained in
> > my calculation where as the printed volume in the w2web page obtained
> > after c/a optimization is  2058.7690 bohr^3 which is different than
> > the actual optimized volume we have obtained. Please comment on this.
> >
> > with regards,
> >
> ___
> 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
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Volume has changed during running optimization of c/a with constant volume & b/a

2020-06-13 Thread Gavin Abo 
By volume on the w2web page, are you referring to the estimated actual 
optimized volume (or lattice constants) given by the Equation of State 
fit(s) such as by Birch-Murnaghan seen in the post at [1]? As you have 
probably read in the post [2] or noticed, the case.struct files from "x 
optimize" do not contain the structure parameters for the estimated 
actual optimized volume. Therefore, you have to take the fitted 
structure parameters and enter them in StructGen for example to create 
the optimized struct file unless you specified a very dense set of 
structure changes in "x optimize" around the energy minimum, usually 
pinpointed from a previous "x optimize" using a course set of structure 
changes, in which taking the struct file closest to the minimum 
approximately gives the same parameters as that from a fit.  There was a 
previous example given for one of the cases [3] that might help with 
other cases.  If you know Fortran, I think it was 
SRC_optimize/optimize.f that contained the code on how the input 
structure parameters are changed by "x optimize" to become the output 
struct files.  It your looking for fit results outside of w2web, those 
seem to be found in the case.outputeos* files [4-6]. Hopefully [1-12] 
will be helpful to you on the topic of structure optimization.


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16043.html

[2] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-June/014835.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10071.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15957.html
[5] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08565.html
[6] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14372.html
[7] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02002.html
[8] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06932.html
[9] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02859.html
[10] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09397.html
[11] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17074.html
[12] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17347.html


On 6/12/2020 11:14 PM, shamik chakrabarti wrote:

Dear All,
              I am sending the LiNiNbO4_ca_initial.struct file which 
is obtained after volume optimization with a:b:c =constant. Also I am 
sending LiNiNbO4_ba_initial.struct which is obtained after c/a 
optimization with constant volume and b/a. Both the structures are 
showing same unit cell volume as ~ 2144 bohr^3 as I have obtained in 
my calculation where as the printed volume in the w2web page obtained 
after c/a optimization is  2058.7690 bohr^3 which is different than 
the actual optimized volume we have obtained. Please comment on this.


with regards,


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Re: [Wien] Volume has changed during running optimization of c/a with constant volume & b/a

2020-06-13 Thread Fecher, Gerhard 
In the scf file you find the volume:

   LATTICE  = B   
:POT  : POTENTIAL OPTION EX_PBE EC_PBE VX_PBE VC_PBE
:LAT  : LATTICE CONSTANTS= 11.31946 11.79152 16.067781.5711.5711.571
:VOL  : UNIT CELL VOLUME =1072.31280

and 11.31946 * 11.79152 * 16.06778 / 2 = 1072.312797243878022456

so what is the problem, beside the rounding  ?

By the way, what you are doing is "searching for a local minimum" but not an 
"optimization"!

You have to find the absolute (!) energy minimum in the a, b, c space
In yourprocedure it might depend on which "minimum energy search" you use to 
start, and on the series of seraches.
You can not expect a priori that only one minimum exists in the range
a +- Delta a, b +- Delta b, c +- Delta c 
and yo might end up in a "wrong" local minimum.

Further, your structure has free position parameters, 
therefore, you have to optimize the positions TOGETHER with the lattice 
parameters,
obviously you did not do that, the positions are equal in both files ?

For completeness:
The "Volume optimization" alone has only a physical meaning for cubic systems 
(or spherical as most of the equations of states are for the pressure-volume 
relation inside earth, 
I wonder how they would look like if the earth was a disk, ... or maybe it is 
;-).

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik 
chakrabarti [shamik15041...@gmail.com]
Gesendet: Samstag, 13. Juni 2020 07:14
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Volume has changed during running optimization of c/a with 
constant volume & b/a

Dear All,
  I am sending the LiNiNbO4_ca_initial.struct file which is 
obtained after volume optimization with a:b:c =constant. Also I am sending  
LiNiNbO4_ba_initial.struct which is obtained after c/a optimization with 
constant volume and b/a. Both the structures are showing same unit cell volume 
as ~ 2144 bohr^3 as I have obtained in my calculation where as the printed 
volume in the w2web page obtained after c/a optimization is  2058.7690 bohr^3 
which is different than the actual optimized volume we have obtained. Please 
comment on this.

with regards,


On Sat, 13 Jun 2020 at 02:03, Tomas Kana 
mailto:k...@seznam.cz>> wrote:

Zpět
[https://i.im.cz/private-avatar/6be7aba869b05ecd061bd77ff52f23ec0d7890f91360a35dc19cfad48b41ad7080ea62f5311a154a/96]Dnes
 22:15

Tomas Kana
Komu:
wien@zeus.theochem.tuwien.ac.at
Re: [Wien] Volume has changed during running optimization of c/a with constant 
volume & b/a
Dear Shamik, If I understand you correctly then I suggest to visualise better 
your energy-volume curve. Try this (it works for me): 1. Keep c/a and b/a 
experimental ones and run x optimize option 1 and make an energy-volume curve 
by modifying he option save_lapw -d ../$i  $i in the file optimize.job that is 
produced by x optimize. 2. For each separated directory run_lapw and collect 
all the scf files to one one directory and visualise the resulting 
energy-volume curve by  eplot -t vol 3. In each separated directory optimize 
c/a  at constant volume and b/a. Again collect all scf files and visualise both 
"experimental" and "relaxed" energy volume curve in one plot. You will probably 
note and understand the difference between the two mimimums. 4. Do the same 
optimization for b/a at constant volume and c/a and draw the three 
energy-volume curves together. Their minima could again differ. Repeat 3 and 4 
until the resulting e-v curve does not substantially differ from the preceding 
one. Alternatively you may use the package OrthoOpt from wien2k goodies.
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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