Chemical potential and charge number error in LDA+DMFT CSC calculation

[Fenice-Jin]

Dear developers,
I'm trying to repeat the example CSC calculation of LaNiO3. I find that though the dmft.x part works as well as in NCSC calculation, running vaspDMFT results in the follow errors:

...
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
reading WAVECAR
the WAVECAR file was read successfully
initial charge from wavefunction
DFT+DMFT run with DMFTwDFT
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 -0.325174780448E+04 -0.32517E+04 -0.15030E+04 2920 0.177E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 29.94236 new 31.09228
0.108E+03
DAV: 2 -0.117777953625E+04 0.20740E+04 -0.20858E+03 2340 0.404E+02 Fail to find mu, increase mu_iter
Fail to find mu, increase mu_iter
Fail to find mu, increase mu_iter
Fail to find mu, increase mu_iter
...
Projection 26 done.
Projection 27 done.
Projection 28 done.
MLWF_WANNIER90: WARNING: wannier90.win seems to contains
a UNIT_CELL_CART block already, I hope it applies to the current setup ...

MLWF_WANNIER90: WARNING: wannier90.win seems to contains
a ATOMS_CART block already, I hope it applies to the current setup ...

MLWF_WANNIER90: WARNING: wannier90.win seems to contains
the MP_GRID tag already, I hope it applies to the current setup ...

MLWF_WANNIER90: WARNING: wannier90.win seems to contains
a KPOINTS block already, I hope it applies to the current setup ...

BRMIX: very serious problems
the old and the new charge density differ
old charge density: 31.54367 new 78.00000
1 F= -.44645718E+03 E0= -.44642453E+03 d E =-.652956E-01
writing wavefunctions

I've tried to increase mu_iter in the INPUT.py from 100 to 1000, but the charge number is still not correct (there are 78 valence electrons.
Thanks for any suggestion!

[YaoShunWei]

Hello,
Do you solved it? I get the same problem
Thank you

[Fenice-Jin]

No, perhaps you may try other computational software packages. Best wishes 396063717 ***@***.***  

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------------------ 原始邮件 ------------------ 发件人: "DMFTwDFT-project/DMFTwDFT" ***@***.***>; 发送时间: 2024年7月23日(星期二) 下午2:07 ***@***.***>; ***@***.******@***.***>; 主题: Re: [DMFTwDFT-project/DMFTwDFT] Chemical potential and charge number error in LDA+DMFT CSC calculation (Issue #9) Hello, Do you solved it? I get the same problem Thank you — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you authored the thread.Message ID: ***@***.***>

[YaoShunWei]

Thank you, I send a e-mail to the developer，but it seems that the software is no longer maintained.
Best wishes

[Nagasapa]

@Fenice-Jin i am not able to build vaspDMFT even if following the procedure mentioned. Could you give any instructions on how did you build it and which version of vasp did you use?

Thank you

[YaoShunWei]

vaspDMFT is used in charge-self-consistent calculations, I guess. And I built it with vasp.5.4.4, however, I only performed no charge-self-consistent calculations(it works). So, you need to test it if you want to perform charge-self-consistent calculations.

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----------回复的邮件信息---------- Nagasapa ***@***.***> 在 Sun,Jul 27,2025 6:18 AM写道： Nagasapa left a comment (dmftwdft/DMFTwDFT#9) @Fenice-Jin i am not able to build vaspDMFT even if following the procedure mentioned. Could you give any instructions on how did you build it and which version of vasp did you use? Thank you — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you commented.Message ID: ***@***.***>

[Nagasapa]

Hii @YaoShunWei Thanks for replying , yes i was able to run it too, but it didn't work for SOC case.