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Fix the issue of mete-vlocal not being initialized. #4933

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merged 2 commits into from
Aug 9, 2024

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A-006
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@A-006 A-006 commented Aug 9, 2024

Reminder

In pvpr_reduced, the initialized variable should be used. The code was causing errors due to uninitialized variables, and it has been fixed.

Linked Issue

Fix #4927

The test results are as follows, The calculation results match the previous calculations.

> ` 
> Initial plane wave basis and FFT box
>  ---------------------------------------------------------
>  DONE(0.838252   SEC) : INIT PLANEWAVE
>  -------------------------------------------
>  SELF-CONSISTENT : 
>  -------------------------------------------
>  START CHARGE      : atomic
>  DONE(30.1407    SEC) : INIT SCF
>  * * * * * *
>  << Start SCF iteration.
>  ITER      TMAG       AMAG        ETOT/eV          EDIFF/eV         DRHO         DKIN     TIME/s
>  GE1      1.60e+02   1.68e+02  -2.63961105e+05   0.00000000e+00   6.8122e-02   2.3313e+00 173.07
> `
> 

@mohanchen mohanchen added the Bugs Bugs that only solvable with sufficient knowledge of DFT label Aug 9, 2024
@kirk0830
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kirk0830 commented Aug 9, 2024

I will invite @QuantumMiska to try and feedback

@A-006
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A-006 commented Aug 9, 2024

I will invite @QuantumMiska to try and feedback

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The latest code seems to have extra output.

@kirk0830
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kirk0830 commented Aug 9, 2024

@A-006 Never mind, I have submitted another PR fix this

@mohanchen mohanchen merged commit 24e7ba6 into deepmodeling:develop Aug 9, 2024
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SCAN Test passed for Fe, Fe3C and Fe5C2-510

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R2SCAN NSPIN=2 SCF Error after commit 5689e8
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