[Wien] force theorem

[Jihoon Park]

Dear users,


The processes to use the 'force theorem' are

(i) converge calculation without s-o
(ii) using converged non s-o calculation run lapwso, lapw2up/dn for
   M along symmetry directions. Anisotropy is then given by differences
  of [:SUMup + :SUMdn] for M along say [001] and [100].


I want to make sure if my understanding is correct.
My understanding is (1) do spin polarization calculation first, (2) do
LS-coupling calculation with specific spin directions. (3) take the sum of
eigenvalues and compare them.

Then the difference of the sum of eigenvalues are in Ryd units?
And I used k-points of 10,000 for this test run. I want to make sure how
many k-points "usuallly" needed for tetragonal two atoms structures.

Thank you in advance.


All my best,
Jihoon Park
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[Wien] Force theorem for MAE

[Jihoon Park]

Dear users,


The processes to use the 'force theorem' are
**
*(i) converge calculation without s-o
**(ii) using converged non s-o calculation run lapwso, lapw2up/dn for
**   M along symmetry directions. Anisotropy is then given by differences
**  of [:SUMup + :SUMdn] for M along say [001] and [100].
*
**
*I want to make sure if my understanding is correct.*
*My understanding is (1) do spin polarization calculation first, (2) do
LS-coupling calculation with specific spin directions. (3) take the sum of
eigenvalues and compare them.*
**
*Then the difference of the sum of eigenvalues are in Ryd units?*
*And I used k-points of 10,000 for this test run. I want to make sure how
many k-points "usuallly" needed for tetragonal two atoms structures.*
**
*Thank you in advance.*
**
**
*All my best,*
*Jihoon Park
*
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[Wien] Force theorem MAE

[박지훈]

Dear WIEN users,


The paper "PRB 66, 184434 (2002)" used LSDA to calculate MAE value.
Is GGA method not available to calculate MAE?
I used GGA to get SUM OF EIGENVALUES, but the obtained MAE seems to large.


All my best,
Cane
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