This is the user forum of the DFT FLAPW code FLEUR. It is meant to be used as a place to asks questions to other users and the developers, to provide feedback and suggestions. The documentation of the code can be found at the FLEUR homepage.
When I was doing self-consistent calculations on the non-collinear antiferromagnetic state of Mn3Sn, it was difficult to obtain a convergent result (including SOC). Even after deleting the "broyd*" file and rerunning it, the final convergence accuracy was still unsatisfactory. However, I need to obtain a more accurate total energy in order to compare the energies of different magnetic configurations, i.e., the magnetic crystalline anisotropy energy (MAE). My FLEUR version is v26e. Are there any other ways to accelerate convergence?
Below are the current convergence results and total energy results. Can the current results be used?
###################### ----> distance of charge densities for it=139: 0.000176 me/bohr**3 ----> distance of spin densities for it=139: 0.000631 me/bohr**3 ######################
###################### ----> total electron energy= -19310.2099887260 htr ----> total electron energy= -19310.2099887298 htr ----> total electron energy= -19310.2099887298 htr ######################
Hi everyone, I try to calculate the bcc Fe (001) film with 11-layer thickness. However, the scf calculations will report an error after running a few steps. ############# e>vz0; e= 1.095265063985869E-002 vz0= -1.159172152697635E-004 vacuz2 ############# The FLEUR manual says this is related to the vacuum energy parameter. I use the old v26 version, and cannot find the vacuum energy parameter in inp file. So, How should I fix this error in v26 version ? The inp and inp_* are given in attachment.
Dear all, Hello. When I finished the SCF calculation, there was no Fermienergy information in the out file. Because my system is difficult to converge, I will delete the broyd* files every 10 iterations. But after the system converges, there is no Fermi energy information in the out file. What is the reason for this and is there any solution?
In the inp file (using V26 FLEUR), only change parameter maxiter from 99 to 10. ###################### itmax=10,maxiter= 10,imix= 7,alpha=0.0500,spinf= 2.00 #####################
This is the convergence information in out file (grep dis out): ################################## n_mmp distance spin 1 = 0.000000 n_mmp distance spin 2 = 0.000000 ----> distance of charge densities for spin 1 it=101: 0.000000 me/bohr**3 ----> distance of charge densities for spin 2 it=101: 0.000000 me/bohr**3 ----> distance of charge densities for it=101: 0.000000 me/bohr**3 ----> distance of spin densities for it=101: 0.000000 me/bohr**3 ##################################
When I check fermi energy (grep fermi out) ################################## fermi energy and band-weighting factors: fermi energy and band-weighting factors: fermi energy and band-weighting factors: fermi energy and band-weighting factors: fermi energy and band-weighting factors: fermi energy and band-weighting factors: fermi energy and band-weighting factors: fermi energy and band-weighting factors: fermi energy and band-weighting factors: fermi energy and band-weighting factors: ###################################
Dear all, I want to add the electric field in 2D magnetic materials by the file apwefl using the v26e. The file "apwefl" is written as &efield zsigma = 10, sig_b(1) = 0.002, sig_b(2) =-0.002, plot_charge = .false., plot_rho = .false., autocomp = .true. / and in the file "out" it written as: parameters for external electric field: total electronic charge = 160.00000 total nuclear charge = 160.00000 z-z1 of external sheet = 10.00000 Average charges: charge on external sheet 1 = 0.00200 (surface density= 0.00006 e/a.u.**2) external field on sheet 1 = -0.39742E+07 V/cm charge on external sheet 2 = -0.00200 (surface density= -0.00006 e/a.u.**2) external field on sheet 2 = 0.39742E+07 V/cm
It seems that the electric field is adding in my calculation successfully. Moreover, in the output file, there is also written
INFO: Difference of average potential: fg= -6.150184575499293E-005 , sig_b= 2.000000000000000E-003 , ivac= 1 INFO: Difference of average potential: fg= 6.150184575499293E-005 , sig_b= -2.000000000000000E-003 , ivac= 2
However, I compare the band structure with and without electric field, the band structures is completely same. That should be wrong. So, is my parameter of electric field is wrong? Additionally, is the amplitude of the electric field 0.39742 V/nm ?
When I calculate the 2D material, GdAg2, I find that the magnetic moment of Gd atom is ~ 4.41 μB, as shown in the below. The VASP software gives ~7.35 μB. Why does this happen? The inp_system is also given, moreover, we use the LDA+U method "&ldaU l=3 u=6.7 j=0.7 l_amf=F /" for the f orbit of Gd.
n_mmp distance spin 1 = 0.000000 n_mmp distance spin 2 = 0.000000 mm --> type moment spin-up spin-down --> mm 1 4.40875 7.73925 3.33049 --> mm 2 0.08972 4.24521 4.15549 --> mm 1 0.02132 -0.12436 0.14568 --> mm 2 -0.00133 -0.02748 0.02615
Dear, I cannot obtain a convergence result in a magnetic rare-earth system, PrAlGe with SOC and LDAU using FLEUR version of v26. So, What parameters can I modify to get a convergent result ?
Firstly, using the inpgen.x, I can generate the inp and other input documents; Secondly, run fleur.x to generate the charge density; Thirdly, add "&ldaU l=3 u=6.0 j=0.0 l_amf=F /" for Pr atom and modify the itmax=1 in the inp document, and then generate the n_mmp_mat. Fourthly, delete the broyd* and the last line in n_mmp_mat, modify the itmax=51 and run the fleur.x. The distance of charge densities can not convergence.
Thank you very much.
In the following, I post the inp_system document, and attachment is the inp document.
When I calculated the collinear ferromagnetic magnetic system, I set "&soc 1.5707963 0.0 /" (meaning the easy axis is along x-axis) in the inp_system document. However, I cannot run fleur.x (the versions is v26e). And the error message is "Symmetry incompatible with SOC spin-quantization axis , do not perform self-consistent calculations ! dimen7 : symmetry & SOC". This is my inp_system documents,