chenchen activity https://iffgit.fz-juelich.de/chenchen 2021-01-22T12:35:57Z tag:iffgit.fz-juelich.de,2021-01-22:63477 chenchen closed issue #552: Magnetocrystalline anisotropy of hcp Co at fleur ... 2021-01-22T12:35:57Z chenchen chenchen

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.

tag:iffgit.fz-juelich.de,2021-01-22:63476 chenchen opened issue #552: Magnetocrystalline anisotropy of hcp Co at fleur ... 2021-01-22T12:35:31Z chenchen chenchen

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.

tag:iffgit.fz-juelich.de,2021-01-22:63466 chenchen commented on issue #549 at fleur / fleur 2021-01-22T12:10:35Z chenchen chenchen

Thank you very much!

tag:iffgit.fz-juelich.de,2021-01-20:63113 chenchen opened issue #549: LDA/GGA at fleur / fleur 2021-01-20T03:13:25Z chenchen chenchen

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？

tag:iffgit.fz-juelich.de,2021-01-13:62240 chenchen commented on issue #545 at fleur / fleur 2021-01-13T09:09:43Z chenchen chenchen

----> 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？

tag:iffgit.fz-juelich.de,2021-01-13:62213 chenchen opened issue #545: out at fleur / fleur 2021-01-13T06:36:28Z chenchen chenchen

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

tag:iffgit.fz-juelich.de,2021-01-08:61525 chenchen opened issue #542: externalFields at fleur / fleur 2021-01-08T09:13:37Z chenchen chenchen

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

tag:iffgit.fz-juelich.de,2020-12-26:60821 chenchen commented on issue #233 at fleur / fleur 2020-12-26T04:56:56Z chenchen chenchen

0juDFT-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？

tag:iffgit.fz-juelich.de,2020-12-25:60805 chenchen opened issue #539: install at fleur / fleur 2020-12-25T03:34:45Z chenchen chenchen

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.

tag:iffgit.fz-juelich.de,2020-12-19:60605 chenchen opened issue #535: MAE at fleur / fleur 2020-12-19T03:44:20Z chenchen chenchen

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?

tag:iffgit.fz-juelich.de,2020-12-19:60604 chenchen closed issue #535: MAE at fleur / fleur 2020-12-19T03:44:01Z chenchen chenchen

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?

tag:iffgit.fz-juelich.de,2020-12-19:60603 chenchen opened issue #535: MAE at fleur / fleur 2020-12-19T03:43:54Z chenchen chenchen

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?

tag:iffgit.fz-juelich.de,2020-12-19:60602 chenchen opened issue #534: MAE at fleur / fleur 2020-12-19T03:43:32Z chenchen chenchen

<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？

tag:iffgit.fz-juelich.de,2020-12-16:60272 chenchen commented on issue #535 at fleur / fleur 2020-12-16T09:19:53Z chenchen chenchen

<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？

tag:iffgit.fz-juelich.de,2020-12-16:60269 chenchen commented on issue #534 at fleur / fleur 2020-12-16T09:08:44Z chenchen chenchen

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？

tag:iffgit.fz-juelich.de,2020-12-16:60255 chenchen opened issue #535: MAE at fleur / fleur 2020-12-16T04:17:13Z chenchen chenchen

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?

tag:iffgit.fz-juelich.de,2020-12-16:60254 chenchen opened issue #534: MAE at fleur / fleur 2020-12-16T04:10:51Z chenchen chenchen

<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？

tag:iffgit.fz-juelich.de,2020-11-06:56621 chenchen commented on issue #519 at fleur / fleur 2020-11-06T15:18:51Z chenchen chenchen

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

tag:iffgit.fz-juelich.de,2020-11-06:56586 chenchen opened issue #519: Surface at fleur / fleur 2020-11-06T13:25:47Z chenchen chenchen

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?

tag:iffgit.fz-juelich.de,2020-11-03:56224 chenchen commented on issue #517 at fleur / fleur 2020-11-03T11:47:07Z chenchen chenchen

OK,Thank you.