Re: [Wien] Optical graph of spin polarized system

[Peter Blaha]

The imag part of epsilon can be plotted separately for spin-up/dn, but 
the real part, coming from a Kramers-Kronig relation is defined only for 
the total.

With unpolarized light you can measure anyway only the total absorption.

For "magneto-optical" effects, you need to consider also spin-orbit 
coupling.



On 04/04/2015 03:15 PM, Junaid Munir wrote:

Dear all,

I am doing spin polarized calculation of a half metal compound. My
question is

For optical properties, when we do step addjoint-updn_lapw what does it
means? Does it combine the plot for both spin-up and spin-down?  Can we
represent the plot of real and imaginary parts for spin-up and spin-down
separately? Or one plot which we get includes both spin-up and down?

Regards,
Junaid


___
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



--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
___
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 monoclinic optimization

[wasim raja Mondal]

Dear wien2k experts,
I am doing optimization of monoclinic
structure. I am getting  error.

 Firsrt attempt: I did reduction of RMT of 9% in initialization
and give 1% change of mono clinic optimization. I got error in 11 th
structure.

Second attempt: I did 1% reduction of RMT and 0.5% change in a
in monoclinic optimization. I got error in 11 th structure.

 third attempt: I did 5% reduction of RMT in initialization and
give 1% change in monoclinic optimization. I got error in 11 th structure.


 Every time I am getting same error which is given below:

   final_cal.vnsup -> ./final_cal_mon__10.0_default.vnsup
   final_cal.vnsdn -> ./final_cal_mon__10.0_default.vnsdn
   final_cal.r2v -> ./final_cal_mon__10.0_default.r2v
   final_cal.r2vdn -> ./final_cal_mon__10.0_default.r2vdn

broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*, vns*, scf,
struct and input files saved under ./final_cal_mon__10.0_default

running dstart in single mode
DSTART ENDS
5.8u 0.0s 0:05.86 99.6% 0+0k 0+31328io 0pf+0w
0.5u 0.0s 0:00.60 98.3% 0+0k 0+16872io 0pf+0w
clmextrapol_lapw has generated a new final_cal.clmsum
hup: Command not found.
 LAPW0 END
SECLR4 - Error

>   stop error
ERROR status in final_cal_mon__11.0





Regards
wasim










On Wed, Apr 8, 2015 at 12:15 AM, wasim raja Mondal 
wrote:

> Dear Gavin,
>As you suggested I tried with two possibilities.
>
>
> Previously I did reduction of RMT 9% in intialization and give 1% change
> of a in the mono clinic optimization. I got error 11 th structure.
>
> second attempt: I did 1% reduction of RMT and 0.5% change in a in
> monoclinic optimization . I got error in 11 th structure.
>
> third attempt: I did 5% reduction of RMT in intialization and give 1%
> change in a in monoclinic optimization. I got error in 11 th structure.
>
> If you have any suggestion, help me.
>
> Regards
> wasim
>
>
>
> On Tue, Apr 7, 2015 at 9:18 PM, Gavin Abo  wrote:
>
>>  The SECLR4 error can be due to a problem with the struct file [
>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01225.html
>> ].  In your case, it seems to be for the struct file of the 11th
>> structure.  Since you are changing the structure for the optimization, the
>> change to the structure may be too much.  If the problem is due to bad RMT
>> values, you may have to adjust the RMT values of the initial structure so
>> that you have good RMT values for all structure changes.  If the problem is
>> because the structure has been distorted too much, you could start over
>> with the initial structure and see if a smaller structure change like 0.1%
>> or 0.5% will work instead of 1%.
>>
>>
>> On 4/7/2015 2:05 AM, wasim raja Mondal wrote:
>>
>>   Dear wien2k user,
>> I am doing monoclinic optimization option 7.
>> I have chosen uption 7, structure 15 and change as 1%. It has run upto 10
>> structure then it stopped with the following error message:
>>
>> final_cal.vnsdn -> ./final_cal_mon__10.0_default.vnsdn
>>final_cal.r2v -> ./final_cal_mon__10.0_default.r2v
>>final_cal.r2vdn -> ./final_cal_mon__10.0_default.r2vdn
>>
>> broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*, vns*,
>> scf, struct and input files saved under ./final_cal_mon__10.0_default
>>
>> running dstart in single mode
>> DSTART ENDS
>> 5.8u 0.0s 0:05.85 99.6% 0+0k 0+31328io 0pf+0w
>> 0.5u 0.0s 0:00.58 100.0% 0+0k 0+16824io 0pf+0w
>> clmextrapol_lapw has generated a new final_cal.clmsum
>> hup: Command not found.
>>  LAPW0 END
>> SECLR4 - Error
>>
>> >   stop error
>> ERROR status in final_cal_mon__11.0
>>
>>
>>
>>
>>  Regards
>>  wasim
>>
>>
>> ___
>> Wien mailing 
>> listw...@zeus.theochem.tuwien.ac.athttp://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] Diamond C 1s XPS

[Peter Blaha]

Hard to believe.

Most likely you did not take the energy with respect to the Fermi energy ?

E-binding = E(1s) - EF

(and since EF in graphene/graphite is probably closer to zero than in diamond,
you find this difference).


Am 07.04.2015 um 14:43 schrieb Alexander Martins:


Dear all,

I'm running Wien2k to calculate C 1s binding energy of diamond in order to 
compare with experimental XPS data. All results obtained until now, using 
several types of
supercell, give me a similar result:

:1S 001: 1S -20.495384864 Ry

   After conversion Ry -> eV : 278.854018204 eV. This value is about 7 eV lower 
the experimental one. But, it sounds inconsistent because the results to graphene 
and
graphite are much more closer to the experimental ones.
The result it is independent of the method of calculation (Slater's transition 
state or delta-scf calculations).

  Anyone could help me?

 Thanks,

   Alexander.




___
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



--
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
-
___
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] Parallel computing

[delamora]

I do not know what happened with my reply, but here it is again;

Yes, you are right; if after symmetry you have N k-points, lets say for example 
53 k-points, and you use 5 cores, then the machine will run 10 k-points in each 
core and after this it will 1 k-point in 3 cores.
But as Laurence Marks says; you can edit the .machine* files and add the extra 
k-points in 3 of the .machine* files, and delete the extra .machine* files... 
(I have not tried this last possibility)


De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de Ридный Ярослав 
Максимович 
Enviado: martes, 7 de abril de 2015 06:01 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] Parallel computing

Hi, I have a question. I do my calculations on supercomputer. It is located on 
one node 12 cores (processors).
If the number of k-points higher than the number of processors, as happens 
parallelization
The first stage of parallelization goes on to-point to different processors.
The second stage goes parallelization rate of 1 k-points on multiple processors.
Do I understand correctly or not.
___
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] Parallel computing

[Laurence Marks]

testpara - my tablet "corrected" my spelling.

___
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Apr 7, 2015 9:29 AM, "Laurence Marks"  wrote:

> Edit your .machines files do it "fits" well. For instance, for 5 cores and
> 53 k-pts use 11 11 11 10 10 before the ":" for each each host. Use test
> para to check.
>
> ___
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> MURI4D.numis.northwestern.edu
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
> On Apr 7, 2015 6:02 AM, "Ридный Ярослав Максимович" <
> yaros...@physics.susu.ac.ru> wrote:
>
>> Hi, I have a question. I do my calculations on supercomputer. It is
>> located on one node 12 cores (processors).
>> If the number of k-points higher than the number of processors, as
>> happens parallelization
>> The first stage of parallelization goes on to-point to different
>> processors.
>> The second stage goes parallelization rate of 1 k-points on multiple
>> processors.
>> Do I understand correctly or not.
>> ___
>> 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] Parallel computing

[Laurence Marks]

Edit your .machines files do it "fits" well. For instance, for 5 cores and
53 k-pts use 11 11 11 10 10 before the ":" for each each host. Use test
para to check.

___
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Apr 7, 2015 6:02 AM, "Ридный Ярослав Максимович" <
yaros...@physics.susu.ac.ru> wrote:

> Hi, I have a question. I do my calculations on supercomputer. It is
> located on one node 12 cores (processors).
> If the number of k-points higher than the number of processors, as happens
> parallelization
> The first stage of parallelization goes on to-point to different
> processors.
> The second stage goes parallelization rate of 1 k-points on multiple
> processors.
> Do I understand correctly or not.
> ___
> 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] Parallel computing

[delamora]

Yes, so, if you have 53 points and 5 cores, there will be 10k-points in each 
core and at the end it runs the 3 remaining points in separate processors. In 
all you will have 8 '.machine*' files.

De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de Ридный Ярослав 
Максимович 
Enviado: martes, 7 de abril de 2015 06:01 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] Parallel computing

Hi, I have a question. I do my calculations on supercomputer. It is located on 
one node 12 cores (processors).
If the number of k-points higher than the number of processors, as happens 
parallelization
The first stage of parallelization goes on to-point to different processors.
The second stage goes parallelization rate of 1 k-points on multiple processors.
Do I understand correctly or not.
___
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

[Wien] Diamond C 1s XPS

[Alexander Martins]

Dear all,

I'm running Wien2k to calculate C 1s binding energy of diamond in order to
compare with experimental XPS data. All results obtained until now, using
several types of supercell, give me a similar result:

:1S 001: 1S -20.495384864 Ry

  After conversion Ry -> eV : 278.854018204 eV. This value is about 7 eV
lower the experimental one. But, it sounds inconsistent because the results
to graphene and graphite are much more closer to the experimental ones.
The result it is independent of the method of calculation (Slater's
transition state or delta-scf calculations).

 Anyone could help me?

Thanks,

  Alexander.
___
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] Parallel computing

[Ридный Ярослав Максимович]

Hi, I have a question. I do my calculations on supercomputer. It is located on 
one node 12 cores (processors).
If the number of k-points higher than the number of processors, as happens 
parallelization
The first stage of parallelization goes on to-point to different processors.
The second stage goes parallelization rate of 1 k-points on multiple processors.
Do I understand correctly or not.
___
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] Free Intel Software Development Tools

[saurabh samant]

Dear Gavin Abo sir,

Thanx for the valuable information. It would definitely help many users.

Thanking You,
Yours sincerely
Saurabh Samanta
Ph.D. candidate
Physics Dept.
NIT Raipur

On Tue, Apr 7, 2015 at 11:32 AM, Gavin Abo  wrote:

>  FYI, it looks like Intel is offering free software development tools
> again for certain qualified uses.  More information can be found at:
>
> https://software.intel.com/en-us/qualify-for-free-software
>
> ___
> 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] Questions about running WIEN2k with amorphous materials

[Lyudmila Dobysheva]

On 07.04.2015 10:47, YOOSOO YI wrote:

The first question ... is it possible to calculate the electronic
structures of amorphous silicate oxides using WIEN2k?
...if I make a sufficiently large super cell which is
containing enough number of atoms that can ignore the boundary effect
due to the periodic boundary condition. Is it right?


Yes, you can also make an averaging over few calculations of few 
different unit cells.



The second question is about using SGROUP program for the amorphous
materials. ... In this case, can I use this
case.struct_sgroup generated from SGROUP? If not, what is the reason?


Usually, you can, but I'd prefer to not use in order that all unit cells 
for the above mentioned averaging be the same.



The third question... the
unexpected ERROR is continuously occurred on the LAPW1 in the first step
of SCF calculation with a simple error message in the lapw1.error file:
“Error in LAPW1”.


You are to find a diagnostic. If it was a parallel calculation - try a 
sequential, the diagnostic in lapw1.error will be more clear. If it was 
a sequential - maybe the calculation was not ended due to a hardware 
problem. Usually (sequential case) this file contains more information. 
Try to obtain it.



...I
had thought that this unexpected ERROR on the LAPW1 might be caused from
using the case.struct_sgroup file generated by SGROUP.


There can be many reasons. Try and find more diagnostic.


This is the fourth question. After researching some references, I have
tried to calculate a partial DOS for amorphous silicate oxides without
using case.struct_sgroup file, and the problem was looked like solved.
However, after the first step of SCF calculation is finished, another
ERROR is occurred on LAPW2 with an error message related to the ghost
band.


This can be a result of an earlier problem. Look very attentively 
through case.scf and warnings.



To solve this problem, I had tried to modify the case.inm file to
change the mixing scheme from MSR1 to MSEC1, but it did not help.


Because this way is wrong.


Then I
thought that I had to modify the energy parameters in case.in1c file,
especially “EF=###” and “GLOBAL AE-PARAMETER with n OTHER CHOICES”.


I'd not change EF.
As a principle, working with E-PARAMETERs is a right way, but I have a 
feeling that something wrong happened earlier.



Should I retain/use this “EF=0.1” value to restart the SCF
calculation

> Or, should I change all the energy parameters in case.in1c
> file “0.30” to another value?

You can try, no recipe here without information.


I want to understand the differences among these following cases.
Set-A) Using -6.0 Ry as a core-valence separation energy
Set-B) Using -11.0 Ry as a core-valence separation energy
Set-C) Using -6.0 Ry as a core-valence separation energy & Modifying
case.in1c file same as in case.in1c file in Set-B


Set-C looks for me wrong. case.inc, case.in1c and case.in2c change with 
-6 -11 in accordance. You should not combine them by hit and miss. Read 
in userguide what makes the choice of core-valence separation energy.


Best wishes
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
lyuk...@gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://ftiudm.ru/content/view/25/103/lang,english/
--
___
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] error in monoclinic optimization

[wasim raja Mondal]

Dear wien2k user,
   I am doing monoclinic optimization option 7. I
have chosen uption 7, structure 15 and change as 1%. It has run upto 10
structure then it stopped with the following error message:

final_cal.vnsdn -> ./final_cal_mon__10.0_default.vnsdn
   final_cal.r2v -> ./final_cal_mon__10.0_default.r2v
   final_cal.r2vdn -> ./final_cal_mon__10.0_default.r2vdn

broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*, vns*, scf,
struct and input files saved under ./final_cal_mon__10.0_default

running dstart in single mode
DSTART ENDS
5.8u 0.0s 0:05.85 99.6% 0+0k 0+31328io 0pf+0w
0.5u 0.0s 0:00.58 100.0% 0+0k 0+16824io 0pf+0w
clmextrapol_lapw has generated a new final_cal.clmsum
hup: Command not found.
 LAPW0 END
SECLR4 - Error

>   stop error
ERROR status in final_cal_mon__11.0




Regards
wasim
___
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] Constructing supecells for mixed valencies metal ions

[GHOSH Suddhasattwa]

Hello Wien2k users, 

 

Consider a solid solution of KCl-CeCl3 system. KCl is fcc (Fm3m_225) whereas
CeCl3 is hexagonal (P63/m_176). In CeCl3, Ce occupies (1/3,2/3,1/4) and Cl
occupies (0.3866, 0.085,1/4). In KCl, K occupies (0,0,0) and Cl occupies
(1/2,1/2,1/2). 

 

Now, we envisage a solid solution of KCl-CeCl3 with x(KCl)=0.75, how can we
make a supercell of this system for this composition. What should be the
starting point for generating such supercells, in general where the cations
have different valencies. 

 

I thought of the following 

1.  Generate a P lattice with the lattice parameters of either KCl or
CeCl3. 

2.  Put Cl at (1/2,1/2,1/2) and (0.3866,0.085,1/4)

3.  Put K at (0,0,0) and Ce at (1/3,2/3,1/4)

4.  Generate a 64-atom supercell 

5.  Change the composition based on requirements by either replacing K
by Ce and/or Ce by K. 

6.  Go ahead with Wien2k init_lapw,  min_lapw .

 

Is the procedure ok? 

 

 

Thanks 

 

Suddhasattwa Ghosh

 

 




-
No virus found in this message.
Checked by AVG - www.avg.com
Version: 2014.0.4744 / Virus Database: 4007/8657 - Release Date: 11/30/14
Internal Virus Database is out of date.___
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] Convergence tests

[Peter Blaha]

Without details we cannot make any statement.

Only:
i) SMALL changes are possible due to different WIEN2k versions or some 
parameters not mentioned in the paper.
ii) If there is "real" disagreement, either the authors of the paper or 
you have made an error.

iii) Quoting: "the asymmetry parameters differ by 0.05321 and 0.11776"
means that you did not check/understand your convergence properly. It is 
MEANINGLESS to quote eta with more than 2 digits (0.05 is fine, but 
0.05321 is nonsense).
iv) After "relaxation" of a structure, the forces must be small. If not, 
something went wrong or you made a mistake.


On 04/05/2015 11:07 PM, Ary Ferreira wrote:

Hi,

The experimental values for the quadrupolar frequencies and the
asymmetry parameter could be obtained with high accuracy for the
material under study. The point is that in this work, these properties
are being reported for the experimental structure and also for the
equilibrium structure with forces smaller than 0.1 mRy. Actually the
quadrupolar frequencies at experimental positions are in a very good
agreement with their WIEN2k results, but the asymmetry parameters differ
by 0.05321 and 0.11776, for the same structure. And more, when I try to
reproduce the results at the supposed relaxed structure, both properties
are quite different, the quadrupolar frequencies differ by more than 20
kHz. Additionally, with the relaxed structure, the forces in my case.scf
are higher than 40 mRy after converge everything. Since I'm using the
same structures, I was expecting to have the "same" numbers.

Thank you very much for your attention,

Ary Ferreira



On Sun, Apr 5, 2015 at 10:36 PM, mailto:t...@theochem.tuwien.ac.at>> wrote:

Hi,

What do you mean by "exactly"? What are the differences between the
published results and yours?

F. Tran


On Sun, 5 Apr 2015, Ary Ferreira wrote:

Please,

I'm trying to reproduce a result obtained with WIEN2k from a
publication. I'm using the same structure, which is a monoclinic
cell with the C2/c space group. So, I used the program
SETSTRU to transform it from the space group C12/c1 to B112/b.
Regarding the WIEN2k calculation, the authors reported the MT
radii, the product of the minimal MT radius and the cut-off
for the PW basis set Kmax (RmtxKmax), the maximal value of l in
the expansion of the PW in spherical harmonics (lmax), the
highest l in the expansion of the potential in lattice harmonics
(lpot), and the k-points sampling.

I tested the following parameters (in the order listed below)
for the convergence of the total energy, the main component of
the electric field gradient tensor, and its asymmetry
parameter.

- the k-points sampling using "x kgen" and selecting different
number of k-points;
- the value of RmtxKmax from 6.0 to 9.0 in steps of 0.5;
- the cutoff for the potential (and charge density) Gmax from 12
to 20 in steps of 2;
- lmax = 12, 13, and 14;
- lpot = 4, 5, and 6;

Additionally, I also tried to reduce the MT radii by 0.05% and
0.1%, and tested again the RmtxKmax. However, I'm not being able
to reproduce "exactly" the reported theoretical results. I
just want to know what else can be done to improve the obtained
observables. If there is some document I have missed, please I'm
sorry.

Thank you very much!

Ary Ferreira

--
http://lattes.cnpq.br/__8221674673413336



_
Wien mailing list
w...@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





--
http://lattes.cnpq.br/8221674673413336


___
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



--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem