hcp Cobalt

&lattice latsys=hdp a0=1.8897269 a=2.49680 c=4.03081 /

2 27 1.0 1.0 1.0 27 -1.0 -1.0 -1.0 &factor 3.0 3.0 4.0 / &soc 0.10 0.37 Perform SOC calculations for the following SQAs:

theta="0.0", phi="0.0" (z axis) ----> total electron energy= -2786.9503403624 htr theta="Pi/2.0", phi="0.0" (x axis)----> total electron energy= -2786.9503341872 htr theta="Pi/2.0", phi="Pi/2.0" (y axis) ----> total electron energy= -2786.9503341994 htr theta="Pi/4.0", phi="0.0" ----> total electron energy= -2786.9503373112 htr We approximate that the expansion in terms of powers of sines of theta ends after the K2 term. Use the total energies from calculations 1,2, and 4 to set up a system of linear equations and determine the coefficients K0, K1, and K2. The volume is 21.76158231532865665e-030m3

The equation based on the total energy doesn't give us 45, 15 like in the figure above.

hcp Cobalt

&lattice latsys=hdp a0=1.8897269 a=2.49680 c=4.03081 /

2 27 1.0 1.0 1.0 27 -1.0 -1.0 -1.0 &factor 3.0 3.0 4.0 / &soc 0.10 0.37 Perform SOC calculations for the following SQAs:

theta="0.0", phi="0.0" (z axis) ----> total electron energy= -2786.9503403624 htr theta="Pi/2.0", phi="0.0" (x axis)----> total electron energy= -2786.9503341872 htr theta="Pi/2.0", phi="Pi/2.0" (y axis) ----> total electron energy= -2786.9503341994 htr theta="Pi/4.0", phi="0.0" ----> total electron energy= -2786.9503373112 htr We approximate that the expansion in terms of powers of sines of theta ends after the K2 term. Use the total energies from calculations 1,2, and 4 to set up a system of linear equations and determine the coefficients K0, K1, and K2. The volume is 21.76158231532865665e-030m3

The equation based on the total energy doesn't give us 45, 15 like in the figure above.

Thank you very much!

The DFT calculations have been performed using the full-potential linearized augmented plane-wave method, as imple-mented in the FLEUR code .The structural optimizations have been carried out applying the scalar-relativistic approximation with a mixed (LDA/GGA) exchange-correlation functional: the local density approximation (LDA) was used in the muffin-tin (MT) spheres of Pt, whereas the gen-eralized gradient approximation (GGA) was employed inthe other regions, i.e., in the interstitial region and MT spheres of Co, Rh, and Pd.

I read in a paper that you can set it with a mixed (LDA/GGA) exchange-correlation functional, but how to set it to blends？

----> total energy= -24625.4114771042 htr ----> total electron energy= -24625.4116956342 htr What's the difference total energy and total electron energy in the out？ Where can I find a description of the output in out？

grep "on ener" out grep "total energy" out What is the difference between the two output total energy？

Error message:B-fields not implemented in noco case Error from PE:0/4 Can't FLEUR be used to calculate the properties of non-collinear magnetic materials in magnetic fields

0**juDFT-Warning*******
0Error message:Too low eigenvalue detected
0Error occurred in subroutine:fermi
0Hint:If the lowest eigenvalue is more than 1Htr below the lowest energy parameter, you probably have picked up a ghoststate
0*****************************************

When you encountered this problem, what parameters did you modify to solve it？

The required library installation is very troublesome, some installation can not be found after adding environment variables, can you install it directly through apt-get install like QE, so that the number of users will greatly increase.

Perform SOC calculations for the following SQAs:

1.theta="0.0", phi="0.0" (z axis) 2.theta="Pi/2.0", phi="0.0" (x axis) 3.theta="Pi/2.0", phi="Pi/2.0" (y axis) 4.theta="Pi/4.0", phi="0.0" Use the total energies from calculations 1,2, and 4 to set up a system of linear equations and determine the coefficients K0, K1, and K2. What are the units in which you calculate the value of k, and how do I translate that into something like the Co K1=45×10^4J/m3 K2=15×10^4J/m3?

Perform SOC calculations for the following SQAs:

1.theta="0.0", phi="0.0" (z axis) 2.theta="Pi/2.0", phi="0.0" (x axis) 3.theta="Pi/2.0", phi="Pi/2.0" (y axis) 4.theta="Pi/4.0", phi="0.0" Use the total energies from calculations 1,2, and 4 to set up a system of linear equations and determine the coefficients K0, K1, and K2. What are the units in which you calculate the value of k, and how do I translate that into something like the Co K1=45×10^4J/m3 K2=15×10^4J/m3?

Perform SOC calculations for the following SQAs:

1.theta="0.0", phi="0.0" (z axis) 2.theta="Pi/2.0", phi="0.0" (x axis) 3.theta="Pi/2.0", phi="Pi/2.0" (y axis) 4.theta="Pi/4.0", phi="0.0" Use the total energies from calculations 1,2, and 4 to set up a system of linear equations and determine the coefficients K0, K1, and K2. What are the units in which you calculate the value of k, and how do I translate that into something like the Co K1=45×10^4J/m3 K2=15×10^4J/m3?

<Forcetheorem_MAE Angles="2"> </Forcetheorem_MAE> The value in ev-sum is the eigenvalue sum for the respective calculation. total=K0+K1sin2(θ)+K2sin4(θ)+… ev-sum=k0+k1+k2 or it means something else？

<Forcetheorem_MAE Angles="2"> </Forcetheorem_MAE> Is the ev-sum here also Hartree? I saw in other previous question about MAE that the MAE energy unit is mev, so I don't know whether it is directly exported or converted by himself？

This means that increasing the MAE parameter allows you to look at the energy difference of the corresponding state, rather than having to change the theta and phi in the SOC to compute multiple times，right？

Perform SOC calculations for the following SQAs:

I want to see side 110 of the research material, but I don't know how to set it

Cu (111) 7 layers

&input film=t /

&lattice latsys='hP' a=4.824 c=10.0 /

7 29 0.0 0.0 3.0 29 1.0 2.0 2.0 29 2.0 1.0 1.0 29 0.0 0.0 0.0 29 1.0 2.0 -1.0 29 2.0 1.0 -2.0 29 0.0 0.0 -3.0 &factor 3.0 3.0 0.2538071 /

&kpt div1=13 div2=13 div3=1 / How should this surface 111 be modified？I also find 'Ag film in (100) direction',but I can't find how to change it?

OK,Thank you.