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DMFTwDFT-project / DMFTwDFT

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
GNU General Public License v3.0
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Chemical potential and charge number error in LDA+DMFT CSC calculation #9

Open Fenice-Jin opened 1 year ago

Fenice-Jin commented 1 year ago

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 commented 4 months ago

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

Fenice-Jin commented 4 months ago

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

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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

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YaoShunWei commented 4 months ago

Thank you, I send a e-mail to the developer，but it seems that the software is no longer maintained.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