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Published 20 hours ago • verified publisher icon deepmodeling

Is that normal for EXX EDIFF nearly the same when `exx_mixing_beta` is different ?

Open QuantumMisaka opened this issue 5 months ago • 3 comments

Details

I test 5 examples in one Fe5C2 bulk, and the only difference in INPUT file is exx_mixing_beta, which are 0.2, 0.4, 0.6, 0.8, 1.0 respectively.

(ase) [2201110432@wm2-login01 mixing]$ grep exx_mixing_beta */INPUT
0.2/INPUT:exx_mixing_beta                 0.2
0.4/INPUT:exx_mixing_beta                 0.4
0.6/INPUT:exx_mixing_beta                 0.6
0.8/INPUT:exx_mixing_beta                 0.8
1.0/INPUT:exx_mixing_beta                 1.0

And after my test, I found that the EDIFF in each EXX update is nearly the same

0.2/abacus.out:EDIFF/eV (outer loop): 3.92249286e+01 
0.2/abacus.out:EDIFF/eV (outer loop): 2.81696491e+00 
0.2/abacus.out:EDIFF/eV (outer loop): 6.92286503e-01 
0.2/abacus.out:EDIFF/eV (outer loop): 2.44903514e-01 
0.2/abacus.out:EDIFF/eV (outer loop): 1.33565184e-01 
0.2/abacus.out:EDIFF/eV (outer loop): 7.60118530e-02 
0.2/abacus.out:EDIFF/eV (outer loop): 3.69408406e-02 
0.2/abacus.out:EDIFF/eV (outer loop): 1.72591898e-02 
0.2/abacus.out:EDIFF/eV (outer loop): 7.88759677e-03 
0.2/abacus.out:EDIFF/eV (outer loop): 3.64707388e-03 
0.2/abacus.out:EDIFF/eV (outer loop): 1.75957163e-03 
0.2/abacus.out:EDIFF/eV (outer loop): 9.05870155e-04 
0.2/abacus.out:EDIFF/eV (outer loop): 4.94139136e-04 
0.2/abacus.out:EDIFF/eV (outer loop): 2.84069158e-04 
0.2/abacus.out:EDIFF/eV (outer loop): 1.80468784e-04 
0.2/abacus.out:EDIFF/eV (outer loop): 1.09548667e-04 
0.2/abacus.out:EDIFF/eV (outer loop): 8.77183175e-05 
0.2/abacus.out:EDIFF/eV (outer loop): 4.31191255e-05 
0.2/abacus.out:EDIFF/eV (outer loop): 4.44683213e-05 
0.2/abacus.out:EDIFF/eV (outer loop): 2.63749761e-05 
0.2/abacus.out:EDIFF/eV (outer loop): 1.91044625e-05 
0.2/abacus.out:EDIFF/eV (outer loop): 1.14656770e-05 
0.2/abacus.out:EDIFF/eV (outer loop): 9.71457600e-06 
0.2/abacus.out:EDIFF/eV (outer loop): 6.83441817e-06 
0.2/abacus.out:EDIFF/eV (outer loop): 8.13424047e-06 
0.2/abacus.out:EDIFF/eV (outer loop): 7.01479849e-06 
0.2/abacus.out:EDIFF/eV (outer loop): 3.53687485e-06 
0.2/abacus.out:EDIFF/eV (outer loop): 1.56385295e-06 
0.2/abacus.out:EDIFF/eV (outer loop): 8.03835194e-08 

0.4/abacus.out:EDIFF/eV (outer loop): 3.92249286e+01 
0.4/abacus.out:EDIFF/eV (outer loop): 2.81696491e+00 
0.4/abacus.out:EDIFF/eV (outer loop): 6.92286503e-01 
0.4/abacus.out:EDIFF/eV (outer loop): 2.44903514e-01 
0.4/abacus.out:EDIFF/eV (outer loop): 1.33565184e-01 
0.4/abacus.out:EDIFF/eV (outer loop): 7.60118531e-02 
0.4/abacus.out:EDIFF/eV (outer loop): 3.69408406e-02 
0.4/abacus.out:EDIFF/eV (outer loop): 1.72591898e-02 
0.4/abacus.out:EDIFF/eV (outer loop): 7.88759677e-03 
0.4/abacus.out:EDIFF/eV (outer loop): 3.64707384e-03 
0.4/abacus.out:EDIFF/eV (outer loop): 1.75957170e-03 
0.4/abacus.out:EDIFF/eV (outer loop): 9.05870192e-04 
0.4/abacus.out:EDIFF/eV (outer loop): 4.94139111e-04 
0.4/abacus.out:EDIFF/eV (outer loop): 2.84069046e-04 
0.4/abacus.out:EDIFF/eV (outer loop): 1.80468809e-04 
0.4/abacus.out:EDIFF/eV (outer loop): 1.09548754e-04 
0.4/abacus.out:EDIFF/eV (outer loop): 8.77182556e-05 
0.4/abacus.out:EDIFF/eV (outer loop): 4.31191379e-05 
0.4/abacus.out:EDIFF/eV (outer loop): 4.44683832e-05 
0.4/abacus.out:EDIFF/eV (outer loop): 2.63749390e-05 
0.4/abacus.out:EDIFF/eV (outer loop): 1.91044872e-05 
0.4/abacus.out:EDIFF/eV (outer loop): 1.14656523e-05 
0.4/abacus.out:EDIFF/eV (outer loop): 9.71453888e-06 
0.4/abacus.out:EDIFF/eV (outer loop): 6.83444292e-06 
0.4/abacus.out:EDIFF/eV (outer loop): 8.13422809e-06 
0.4/abacus.out:EDIFF/eV (outer loop): 7.01482324e-06 
0.4/abacus.out:EDIFF/eV (outer loop): 3.53688723e-06 
0.4/abacus.out:EDIFF/eV (outer loop): 1.56377871e-06 
0.4/abacus.out:EDIFF/eV (outer loop): 8.04082680e-08 

0.6/abacus.out:EDIFF/eV (outer loop): 3.92249286e+01 
0.6/abacus.out:EDIFF/eV (outer loop): 2.81696491e+00 
0.6/abacus.out:EDIFF/eV (outer loop): 6.92286503e-01 
0.6/abacus.out:EDIFF/eV (outer loop): 2.44903514e-01 
0.6/abacus.out:EDIFF/eV (outer loop): 1.33565184e-01 
0.6/abacus.out:EDIFF/eV (outer loop): 7.60118530e-02 
0.6/abacus.out:EDIFF/eV (outer loop): 3.69408406e-02 
0.6/abacus.out:EDIFF/eV (outer loop): 1.72591898e-02 
0.6/abacus.out:EDIFF/eV (outer loop): 7.88759675e-03 
0.6/abacus.out:EDIFF/eV (outer loop): 3.64707379e-03 
0.6/abacus.out:EDIFF/eV (outer loop): 1.75957168e-03 
0.6/abacus.out:EDIFF/eV (outer loop): 9.05870192e-04 
0.6/abacus.out:EDIFF/eV (outer loop): 4.94139148e-04 
0.6/abacus.out:EDIFF/eV (outer loop): 2.84069084e-04 
0.6/abacus.out:EDIFF/eV (outer loop): 1.80468822e-04 
0.6/abacus.out:EDIFF/eV (outer loop): 1.09548717e-04 
0.6/abacus.out:EDIFF/eV (outer loop): 8.77182433e-05 
0.6/abacus.out:EDIFF/eV (outer loop): 4.31191379e-05 
0.6/abacus.out:EDIFF/eV (outer loop): 4.44683832e-05 
0.6/abacus.out:EDIFF/eV (outer loop): 2.63749513e-05 
0.6/abacus.out:EDIFF/eV (outer loop): 1.91044748e-05 
0.6/abacus.out:EDIFF/eV (outer loop): 1.14656275e-05 
0.6/abacus.out:EDIFF/eV (outer loop): 9.71455125e-06 
0.6/abacus.out:EDIFF/eV (outer loop): 6.83445529e-06 
0.6/abacus.out:EDIFF/eV (outer loop): 8.13421572e-06 
0.6/abacus.out:EDIFF/eV (outer loop): 7.01486036e-06 
0.6/abacus.out:EDIFF/eV (outer loop): 3.53688723e-06 
0.6/abacus.out:EDIFF/eV (outer loop): 1.56387770e-06 
0.6/abacus.out:EDIFF/eV (outer loop): 8.02721506e-08 

0.8/abacus.out:EDIFF/eV (outer loop): 3.92249286e+01 
0.8/abacus.out:EDIFF/eV (outer loop): 2.81696491e+00 
0.8/abacus.out:EDIFF/eV (outer loop): 6.92286503e-01 
0.8/abacus.out:EDIFF/eV (outer loop): 2.44903514e-01 
0.8/abacus.out:EDIFF/eV (outer loop): 1.33565184e-01 
0.8/abacus.out:EDIFF/eV (outer loop): 7.60118530e-02 
0.8/abacus.out:EDIFF/eV (outer loop): 3.69408406e-02 
0.8/abacus.out:EDIFF/eV (outer loop): 1.72591898e-02 
0.8/abacus.out:EDIFF/eV (outer loop): 7.88759678e-03 
0.8/abacus.out:EDIFF/eV (outer loop): 3.64707385e-03 
0.8/abacus.out:EDIFF/eV (outer loop): 1.75957165e-03 
0.8/abacus.out:EDIFF/eV (outer loop): 9.05870155e-04 
0.8/abacus.out:EDIFF/eV (outer loop): 4.94139161e-04 
0.8/abacus.out:EDIFF/eV (outer loop): 2.84069071e-04 
0.8/abacus.out:EDIFF/eV (outer loop): 1.80468797e-04 
0.8/abacus.out:EDIFF/eV (outer loop): 1.09548742e-04 
0.8/abacus.out:EDIFF/eV (outer loop): 8.77182928e-05 
0.8/abacus.out:EDIFF/eV (outer loop): 4.31190760e-05 
0.8/abacus.out:EDIFF/eV (outer loop): 4.44683955e-05 
0.8/abacus.out:EDIFF/eV (outer loop): 2.63749513e-05 
0.8/abacus.out:EDIFF/eV (outer loop): 1.91044748e-05 
0.8/abacus.out:EDIFF/eV (outer loop): 1.14657141e-05 
0.8/abacus.out:EDIFF/eV (outer loop): 9.71453888e-06 
0.8/abacus.out:EDIFF/eV (outer loop): 6.83441817e-06 
0.8/abacus.out:EDIFF/eV (outer loop): 8.13421572e-06 
0.8/abacus.out:EDIFF/eV (outer loop): 7.01484799e-06 
0.8/abacus.out:EDIFF/eV (outer loop): 3.53682535e-06 
0.8/abacus.out:EDIFF/eV (outer loop): 1.56389008e-06 
0.8/abacus.out:EDIFF/eV (outer loop): 8.03463964e-08 
1.0/abacus.out:EDIFF/eV (outer loop): 3.92249286e+01 
1.0/abacus.out:EDIFF/eV (outer loop): 2.81696491e+00 
1.0/abacus.out:EDIFF/eV (outer loop): 6.92286502e-01 
1.0/abacus.out:EDIFF/eV (outer loop): 2.44903514e-01 
1.0/abacus.out:EDIFF/eV (outer loop): 1.33565184e-01 
1.0/abacus.out:EDIFF/eV (outer loop): 7.60118531e-02 
1.0/abacus.out:EDIFF/eV (outer loop): 3.69408406e-02 
1.0/abacus.out:EDIFF/eV (outer loop): 1.72591898e-02 
1.0/abacus.out:EDIFF/eV (outer loop): 7.88759674e-03 
1.0/abacus.out:EDIFF/eV (outer loop): 3.64707388e-03 
1.0/abacus.out:EDIFF/eV (outer loop): 1.75957165e-03 
1.0/abacus.out:EDIFF/eV (outer loop): 9.05870180e-04 
1.0/abacus.out:EDIFF/eV (outer loop): 4.94139099e-04 
1.0/abacus.out:EDIFF/eV (outer loop): 2.84069084e-04 
1.0/abacus.out:EDIFF/eV (outer loop): 1.80468834e-04 
1.0/abacus.out:EDIFF/eV (outer loop): 1.09548742e-04 
1.0/abacus.out:EDIFF/eV (outer loop): 8.77182556e-05 
1.0/abacus.out:EDIFF/eV (outer loop): 4.31190760e-05 
1.0/abacus.out:EDIFF/eV (outer loop): 4.44683955e-05 
1.0/abacus.out:EDIFF/eV (outer loop): 2.63749761e-05 
1.0/abacus.out:EDIFF/eV (outer loop): 1.91044996e-05 
1.0/abacus.out:EDIFF/eV (outer loop): 1.14657018e-05 
1.0/abacus.out:EDIFF/eV (outer loop): 9.71450176e-06 
1.0/abacus.out:EDIFF/eV (outer loop): 6.83443054e-06 
1.0/abacus.out:EDIFF/eV (outer loop): 8.13421572e-06 
1.0/abacus.out:EDIFF/eV (outer loop): 7.01487273e-06 
1.0/abacus.out:EDIFF/eV (outer loop): 3.53686248e-06 
1.0/abacus.out:EDIFF/eV (outer loop): 1.56382821e-06 
1.0/abacus.out:EDIFF/eV (outer loop): 8.04082680e-08

And they also have very similar converge time.

      ncore  total_time  scf_time force_time  stress_time INPUT/ks_solver  \
0.2/      4     18377.3  10276.80       None  7868.637425         genelpa   
0.4/      4     18403.4  10291.56       None  7879.384901         genelpa   
0.6/      4     18523.9  10367.63       None  7921.685704         genelpa   
0.8/      4     18274.4  10221.17       None  7825.600439         genelpa   
1.0/      4     18232.0  10208.75       None  7790.908020         genelpa

Is that normal ?

Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html

  • [X] Yes, I have read the FAQ part on online manual.

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QuantumMisaka avatar Sep 12 '24 15:09 QuantumMisaka