Re: [Wien] Individual energies

2018-01-09 Thread Laurence Marks 
The answer is that you cannot determine individual atom energies, since the
total energy depends upon the eigenvalues of the quasiparticle/orbital
states that are collective, not isolated to individual atoms. The most one
can do is reference to the bulk states to get the chemical potentials.

On Tue, Jan 9, 2018 at 10:34 AM, 24h Nhảm 
wrote:

> Dear all,
> We can determine total energy from *.scf file. But I don't know where can
> find individual energies for every atom. Please tell me how to determine
> individual energies (example Zn and S of ZnS). Thank you.
> Best regards,
> Tuan Vu
>



-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
___
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] Individual energies

2018-01-09 Thread 24h Nhảm 
Dear all,
We can determine total energy from *.scf file. But I don't know where can
find individual energies for every atom. Please tell me how to determine
individual energies (example Zn and S of ZnS). Thank you.
Best regards,
Tuan Vu
___
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] Magnetocrystalline anisotropy

2018-01-09 Thread Xavier Rocquefelte 

Dear Jaroslav

Thank you for your quick and detailled reply.

It seems to me that there is one important difference between my 
calculations and yours.


Indeed, my calculations are done using P1 symmetry. In addition, the 
unit cell for FM and AFM1 magnetic orders are exactly the same. I only 
modify the case.inst file. Thus if we have a problem of local rotation 
matrix it should appear in both cases. However, it seems that the 
problem only appear in the case of AFM order calculation. I never had 
curious MAE for FM calculations.


I should admit that when estimating MAE for FM we have energies larger 
of one order of magnitude compared to AFM ones.
However, as shown in the previous document we have no noise in our 
calculated MAE values in both FM and AFM cases, suggesting that these 
calculations are already converged.


The problem seems to be still opened to suggestions but I will look at 
your idea in more details in the afternoon.


Thank you again

Cheers

Xavier





Le 09/01/2018 à 10:49, Jaroslav Hamrle a écrit :

Dear Xavier,

your problem somewhat resembles me my problem I had when calculating 
magnetic linear dochroism (MLD) on bcc Fe. The similarity is that we 
both want to see small changes in electronic structure when rotating 
magnetic field direction.


What help me:
1) run fine convergence criteria, such as runsp_lapw -p -cc 0.01 
-ec 0.01



2) as suggested Prof. Blaha, it was important to increase k-mesh (in 
my case up to 100), and apply fine BZ integration (TEMP or TEMPS) with 
small value as 0.001, not default TETRA.

for example change case.in2 by using command
sed '3s/^/TEMP0.001   /' $file.in2 > 
$file.in2_TEMPnew

more here"
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16815.html 

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16844.html 




3) for some magnetization direction, I had problem with either wrong, 
either suspicious values of local rotation matrix,
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16894.html 



Problem was that for some external magnetization directions, the local 
direction of magnetization was not [001].
In one case (external M along [-111]), the local magnetization 
direction was [-0.94281 0   -0.3] which I think is not correct, 
and MLD was wrong too.
In some case, local magnetization direction was along x or along y, 
which I dont know if it is correct. On one hand, eigenenergies agreed 
perfectly, but anyway I saw small change in MLD in those cases.


But as a blind suggestion for you, try if local rotation matrices are 
correct. Namely try if

mag_glob*R = mag_loc
where mag_glob is your (external i.e. in global coordinates) 
magnetization direction, R is local rotation matrix for each atom (can 
be found in case.struct or case.outsymso) and mag_loc is local 
magnetization direction, which in my (maybe naive and wrong) 
understanding should be [001].


Hoping it helps
With my best regards

Jaroslav


On 09/01/18 09:44, Xavier Rocquefelte wrote:

Dear Colleagues

I recently obtained a surprising result concerning the calculation of 
the magnetocrystalline anisotropy energy (MAE) of SeCuO3.


This compound has a monoclinic symmetry (SG. P21/n) and is known to 
be antiferromagnetically ordered at low temperature.


Here I provide the results obtained for two magnetic orders, named FM 
and AFM1 (see attached document) :


https://filesender.renater.fr/?s=download=1da93a22-9592-3a7e-ba2e-1533fcae45d2 



These calculations have been done using WIEN2k_17, GGA = PBE, RKMAX = 
6, kmesh = 5 4 4 and in P1 symmetry. The results are the same using 
RKMAX = 7.


The AFM1 order is the more stable one, as expected.

However, as shown in the document the MAE of AFM1 order is not 
symmetric, which is not expected. In contrast the MAE for FM order is 
symmetric.


Based on the recent discussion "zigzag potential", it seems to me 
that the AFM1 MAE should be symmetric, because the magnetic moment is 
a pseudo-vector. Is it possible that the present problem is related 
to the fact that in the present implementation of the spin-orbit 
coupling we neglect the off-diagonal terms? Do you have any idea 
about the problem we are facing? Does someone observe such unusual 
MAE for other systems?


Best Regards

Xavier

___
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] Magnetocrystalline anisotropy

2018-01-09 Thread Jaroslav Hamrle 

Dear Xavier,

your problem somewhat resembles me my problem I had when calculating 
magnetic linear dochroism (MLD) on bcc Fe. The similarity is that we 
both want to see small changes in electronic structure when rotating 
magnetic field direction.


What help me:
1) run fine convergence criteria, such as runsp_lapw -p -cc 0.01 -ec 
0.01



2) as suggested Prof. Blaha, it was important to increase k-mesh (in my 
case up to 100), and apply fine BZ integration (TEMP or TEMPS) with 
small value as 0.001, not default TETRA.

for example change case.in2 by using command
sed '3s/^/TEMP    0.001   /' $file.in2 > $file.in2_TEMPnew
more here"
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16815.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16844.html


3) for some magnetization direction, I had problem with either wrong, 
either suspicious values of local rotation matrix,

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16894.html

Problem was that for some external magnetization directions, the local 
direction of magnetization was not [001].
In one case (external M along [-111]), the local magnetization direction 
was [-0.94281 0   -0.3] which I think is not correct, and MLD was 
wrong too.
In some case, local magnetization direction was along x or along y, 
which I dont know if it is correct. On one hand, eigenenergies agreed 
perfectly, but anyway I saw small change in MLD in those cases.


But as a blind suggestion for you, try if local rotation matrices are 
correct. Namely try if

mag_glob*R = mag_loc
where mag_glob is your (external i.e. in global coordinates) 
magnetization direction, R is local rotation matrix for each atom (can 
be found in case.struct or case.outsymso) and mag_loc is local 
magnetization direction, which in my (maybe naive and wrong) 
understanding should be [001].


Hoping it helps
With my best regards

Jaroslav


On 09/01/18 09:44, Xavier Rocquefelte wrote:

Dear Colleagues

I recently obtained a surprising result concerning the calculation of 
the magnetocrystalline anisotropy energy (MAE) of SeCuO3.


This compound has a monoclinic symmetry (SG. P21/n) and is known to be 
antiferromagnetically ordered at low temperature.


Here I provide the results obtained for two magnetic orders, named FM 
and AFM1 (see attached document) :


https://filesender.renater.fr/?s=download=1da93a22-9592-3a7e-ba2e-1533fcae45d2 



These calculations have been done using WIEN2k_17, GGA = PBE, RKMAX = 
6, kmesh = 5 4 4 and in P1 symmetry. The results are the same using 
RKMAX = 7.


The AFM1 order is the more stable one, as expected.

However, as shown in the document the MAE of AFM1 order is not 
symmetric, which is not expected. In contrast the MAE for FM order is 
symmetric.


Based on the recent discussion "zigzag potential", it seems to me that 
the AFM1 MAE should be symmetric, because the magnetic moment is a 
pseudo-vector. Is it possible that the present problem is related to 
the fact that in the present implementation of the spin-orbit coupling 
we neglect the off-diagonal terms? Do you have any idea about the 
problem we are facing? Does someone observe such unusual MAE for other 
systems?


Best Regards

Xavier

___
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



--
--
Mgr. Jaroslav Hamrle, Ph.D.
Institute of Physics, room F232
Faculty of Mathematics and Physics
Charles University
Ke Karlovu 5
121 16 Prague
Czech Republic

tel: +420-95155 1340
email: ham...@karlov.mff.cuni.cz
--

___
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] Magnetocrystalline anisotropy

2018-01-09 Thread Xavier Rocquefelte 

Dear Colleagues

I recently obtained a surprising result concerning the calculation of 
the magnetocrystalline anisotropy energy (MAE) of SeCuO3.


This compound has a monoclinic symmetry (SG. P21/n) and is known to be 
antiferromagnetically ordered at low temperature.


Here I provide the results obtained for two magnetic orders, named FM 
and AFM1 (see attached document) :


https://filesender.renater.fr/?s=download=1da93a22-9592-3a7e-ba2e-1533fcae45d2

These calculations have been done using WIEN2k_17, GGA = PBE, RKMAX = 6, 
kmesh = 5 4 4 and in P1 symmetry. The results are the same using RKMAX = 7.


The AFM1 order is the more stable one, as expected.

However, as shown in the document the MAE of AFM1 order is not 
symmetric, which is not expected. In contrast the MAE for FM order is 
symmetric.


Based on the recent discussion "zigzag potential", it seems to me that 
the AFM1 MAE should be symmetric, because the magnetic moment is a 
pseudo-vector. Is it possible that the present problem is related to the 
fact that in the present implementation of the spin-orbit coupling we 
neglect the off-diagonal terms? Do you have any idea about the problem 
we are facing? Does someone observe such unusual MAE for other systems?


Best Regards

Xavier

___
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