[Wien] [SUSPICIOUS MESSAGE] Re: Query about SOC in WIEN2k
novakp at fzu.cz
novakp at fzu.cz
Mon Nov 7 09:13:41 CET 2016
Dear R. Chouhan,
there is one point missing in your discussion with Peter and Xavier: the
GGA+U method can lead to different selfconsistent solutions depending on
the starting population matrix for the Nd f-states. One recent example
showing that automatically created population matrix can lead to false
results are the Ir double perovskites (PRB 93, 035129, 2016). The problem
of choosing 'the best' starting matrix was discussed e.g. by Torumba et
al. (PRB 74, 014409, 2006).
Regards
Pavel Novak
> Dear Peter and Xavier,
> Thank you for the reply and detail suggestion for spin orbit coupling
> method for two different methodology (Energy and force).
>
> Can you please clarify my doubt in following points:
>
>>>Increase the k-mesh (for the final low-symmetry struct file) to a very
> good one AND TEST the convergence. of your results.
> I can generate the P1 structure for the system, but how to get the
> low-symmetry structure which is valid for all direction (001, 100, 010,
> etc).
> Is there any specific way of doing?
>
>>> Since the E differences are very small, set the DEs in case.in1 to a
> smaller value like:
> 0 -4.09 .0001 STOP 1
> ^^^^^^^ DE
> Here do I need to set small increment for all the atomic orbitals which
> has
> DE .ne. 0, or for only the specific orbitals which has STOP conditions?
>
>>> During the process of initso_lapw
>
> Here I have confusion in generating the case.inso file. I need more
> clarification whether I should copy from SRC_templetes and modify
> accordingly or we should generate case.inso with
> interactive command initso_lapw? Can you explain case.inso file
> generation,
> Like: when to select RLO for atoms? Do I need to keep kpoints same for all
> directions (001, 010 etc)? Should
> I generate case.inso file same way for the "force method" also, because as
> far as I understood the force theorem is base on non-scf calculation, so
> when we choose the new symmetry the
> Eigenvalues for different directions changes a lot resulting bad
> anisotropy.
>
> P.S: Xavier I am trying to reproduce the result of the mentioned paper.
>
> Thank you,
> R. Chouhan
>
>
> On Sat, Nov 5, 2016 at 4:13 PM, Xavier Rocquefelte
> <xavier.rocquefelte at univ-
> rennes1.fr> wrote:
>
>> Dear R. Chouhan
>>
>> Just to complete the very nice answer of Peter. I have used the force
>> theorem as explained by Peter using GGA+U to estimate MCA and in the
>> cases
>> I have considered it works amazingly nicely.
>>
>> As Peter said, I was using P1 symmetry and checking carefully the
>> convergency before including the spin-orbit effect along specific
>> directions.
>>
>> Here is an example of what we obtained for CuO (Fig. 3). Similar results
>> are obtained using on-site hybrid of GGA+U.
>>
>> http://secure-web.cisco.com/1WXAL5V2rlgXa4P_q5RUBRulYboMKNjLcG6UU78I-ktdD33cd-v2jNuh4drDkfAR7ZnUQDmIm7Q3WfB0YPg6fhTwHAdsGW8pUkdTLMhxuCMNB0UnZMizV7HEwD3pGEGhIZ05hsy2ZcO7Mn6FqucmFNgTB6vyl-u3VW2N6uv8pCEFMtLw7tUztYtCHBCccT4tyXzBBZXzFws7FxHfGbzPMukf1Ccuu6abDSE88XL-yManvzSO9ufKVC5JSkTdTuchh/http%3A%2F%2Fwww.nature.com%2Farticles%2Fncomms3511
>>
>> Best Regards
>>
>> Xavier
>>
>>
>>
>> Le 05/11/2016 à 17:43, Peter Blaha a écrit :
>>
>>> There are a lot of problems in your calculations:
>>>
>>> Usually the energy difference between 2 such calculations is extremely
>>> small and one must be very careful to get meaningful numbers.
>>>
>>> When you do initso for a spinpolarized system, the symmetry can be
>>> reduced. In such cases you MUST take the newly generated struct file.
>>>
>>> > Do you want to use the new structure for SO calculations ? (y/N) N
>>>
>>> This is the wrong answer !
>>>
>>> In fact, one should even do the calculations for the different
>>> magnetization directions with the same symmetry (eventually in P1).
>>> Thus
>>> checkout what symmetries you get for the different directions and
>>> choose
>>> the one which is compatible with all cases.
>>> Check your case.inorb/dmc files in case that the number of atoms has
>>> been
>>> changed.
>>>
>>> Important:
>>> Increase Emax in case.in1 to a VERY large number (10 Ry), and test your
>>> results with respect to this EMAX.
>>> Increase the k-mesh (for the final low-symmetry struct file) to a very
>>> good one AND TEST the convergence. of your results.
>>>
>>> With such a struct file you run again (in the same directory) the
>>> non-so
>>> calculation to selfconsistency with a good k-mesh and good convergence:
>>> runsp -orb -ec 0.000001 -cc 0.000001
>>>
>>> Since the E differences are very small, set the DEs in case.in1 to a
>>> smaller value like:
>>> 0 -4.09 .0001 STOP 1
>>> ^^^^^^^ DE
>>>
>>> Once the non-so calculation is converged:
>>>
>>> save_lapw non_so
>>>
>>> Now the force theorem:
>>> select 001 direction in case.inso
>>> x lapw1 -up/dn
>>> x lapwso -up -orb
>>> x lapw2 -so -up/dn
>>> cp case.scf2up/dn 001_kmesh_emax.scf2up/dn
>>>
>>> select other direction(s) and repeat the above steps.
>>> Compare the band energies listed in the scf2xx files.
>>>
>>> for the energy:
>>> select 001 direction
>>> runsp -so -orb -ec 0.000001 -cc 0.000001
>>> save 001_kmesh_emax
>>>
>>> restore non_so
>>> do everything again for another direction.
>>>
>>> Make sure to check EMX and kmesh convergence.
>>>
>>> PS: I've never done MCA calculations using GGA+U !!
>>>
>>> Am 05.11.2016 um 06:26 schrieb Rajiv Chouhan:
>>>
>>>> Dear Dr. P. Blaha,
>>>>
>>>> I am trying to calculate the magnetic anisotropy energy (MAE) for the
>>>> magnetic system Nd-metal. For this I tried couple of methods (energy
>>>> theorem and force theorem) to calculate MAE.
>>>>
>>>> Energy theorem:
>>>>
>>>> step-1: Performed GGA+U ; Step-2: executed initso_lapw for different
>>>> directions 001, 100 etc ; Step-3: Didn't put RLO (relativistic local
>>>> orbital in the .inso file)
>>>>
>>>> Step-4: Performed runsp_lapw -so -orb -dm -ec 0.000001 ; Step-5 Took
>>>> the difference of energies E[001] - E[100]
>>>>
>>>> The above method give correct result in very few cases. Am I doing
>>>> wrong
>>>> somewhere?
>>>>
>>>>
>>>> Force Theorem:
>>>>
>>>> Will you please explain the steps correctly because I am confused
>>>> while
>>>> doing the steps. I followed the below steps and this is not working
>>>> for
>>>> me.
>>>>
>>>> Step-1: Performed GGA+U (runsp_lapw -dm -orb -ec 0.000001);
>>>>
>>>> Step-2: initso_lapw (by taking below actions)
>>>>
>>>> ---->Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : N
>>>>
>>>> Do you have a spinpolarized case (and want to run symmetso) ? (y/N) Y
>>>>
>>>> Do you want to use the new structure for SO calculations ? (y/N) N
>>>>
>>>> Step-3: x lapwso -up
>>>>
>>>> Step-4: x lapw2 -up
>>>>
>>>> Step-5: x lapw2 -dn
>>>>
>>>> Step-6: MAE = 001(sum of eigenvalues up & down) - 100(sum of
>>>> eigenvalues up & down)
>>>>
>>>> This force method is also not working properly. Will you please
>>>> correct
>>>> me where I am doing wrong.
>>>>
>>>> I also followed the following links for my above steps:
>>>>
>>>> https://secure-web.cisco.com/1vSow0a-5kYKCygdyxuMjZ9r0gOBYAADF7HI8XR4rwXtZ_eRY5lBfJXf6qSioovenNcOpaOiNP6oFtQfyrFLNcuznVCDqbksouB1v79SgKEPRhE8yhE5TLRY6vl3sZDqh8RWbAvD7SARaOFmnyfx_MAhy16zx9PGNx4JwQh8BN0RPEEX804_ObRyerfs8iBl5GKOhP6U5oVtsUdR7sXwg_HxkP2O5gIxtIKf0jves8tY/https%3A%2F%2Fwww.mail-archive.com%2Fwien%40zeus.theochem.tuwien.ac.at
>>>> /msg09408.html
>>>>
>>>> http://secure-web.cisco.com/1pxqUkjBt9NL-3tNjn8fqrZCWudIIaNfte33O9ffQ0NrUawhoyp2037wX23fFbnfSRBxP3pf7BV3Y9VdHShC8M-xCDp_IJvnHpnxToJD1-701ITe8q4WrCV0C5tEKRP0D0RRlp4R7JwvMKL8nrcwJxPZuJdviUtWz00vABNpo3LhQAcVQZe5vA3vQdoB5XWBSuSTsPDuk5fjK7_vrqpUtBg/http%3A%2F%2Fzeus.theochem.tuwien.ac.at%2Fpipermail%2Fwien%2F2010-Septem
>>>> ber/013730.html
>>>>
>>>> Thank you,
>>>> R. Chouhan
>>>>
>>>>
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