[Wien] Re： Fwd: Problems of GGA+U calculation

[晨晨]

Dear Prof. Blaha Thank you so much. The calculation is OK. Best regards                        Yours Yu




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发件人:                                                                                                                        "A Mailing list for WIEN2k users"                                                                                    <pblaha at theochem.tuwien.ac.at>;
发送时间: 2022年2月26日(星期六) 下午5:02
收件人: "A Mailing list for WIEN2k users"<wien at zeus.theochem.tuwien.ac.at>;

主题: [Wien] Fwd: Problems of GGA+U calculation



Obviously, your case.inorb and indm files are wrong.
You cannot define the same atoms (2 and 3) twice !!!
A proper  case.indm looks like:

-12.0         Emin cutoff
2               number of atoms
2  1 2      index of atom, number of l, l
3  1 2      index of atom, number of l, l
   0 0          r-index,(l,s) index
and similar the case.inorb.
Of course, in a proper GGA+U calculation the files case.vorbup/dn and 
case.dmatup/dn must not be empty.

Restart in a fresh directory and define the atoms only once in init_orb.

---------------------------------------------------------
Dear WIEN2k experts and users,

     I am doing a calculation of Fe3Al magnetic moment with GGA+U and 
SOC. I am a beginner of WIEN2k. The version is WIEN2k_21.1. I once 
calculated successfully using the same structure file. However when I 
calculate once more using the same structure file, the SCF calculation 
was not completed.

     Firstly,
I executed the following commands:

init_lapw –b –vxc 13 –ecut -7.0 –rkmax 8.0 –numk 3000 –sp

init_so_lapw (all)

init_orb_lapw -orb

runsp_lapw –so –orb
There is only one non-empty error file:

   uporb.error: Error in Vorb.

   I noticed that the uporb.error file has the same comment in the 
previous correctly running project, but this error file seemingly did 
not affect the execution of the SCF calculation.

(1) case.indm:

-12.0         Emin cutoff
4               number of atoms
2  1 2      index of atom, number of l, l
3  1 2      index of atom, number of l, l
2  1 2      index of atom, number of l, l
3  1 2      index of atom, number of l, l
   0 0          r-index,(l,s) index

(2) case.inorb:
1 4 0        nmod, natorb, ipt
PRATT   1.0
2  1 3      index of atom, number of l, l
3  1 3      index of atom, number of l, l
2  1 3      index of atom, number of l, l
3  1 3      index of atom, number of l, l
    1               nsic 0..AMF, 1..SIC, 2..HFM
   0.3   0.0      U J (Ry)
   0.3   0.0      U J (Ry)
   0.3   0.0      U J (Ry)
   0.3   0.0      U J (Ry)




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