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Is that normal for EXX EDIFF nearly the same when `exx_mixing_beta` is different ?
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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Other INPUT information
#Parameters (1.General)
suffix Fe5C2-HSE # suffix of OUTPUT DIR
#ntype 4 # number of element
nspin 2 # 1/2/4 4 for SOC
symmetry 0 # 0/1 1 for open, default
# symmetry_autoclose 1 # if symmetry error: set symmetry to 0
# symmetry_prec 1e-5 # default
esolver_type ksdft # ksdft, ofdft, sdft, tddft, lj, dp
dft_functional hse # same as upf file, can be lda/pbe/scan/hf/pbe0/hse
ks_solver genelpa # default for ksdft-lcao
vdw_method none # none, d3, d3_bj
pseudo_dir /lustre/home/2201110432/example/abacus/PP
orbital_dir /lustre/home/2201110432/example/abacus/ORB-FeCHO-2.1
# SCF if HSE
exx_separate_loop 1 # default, optimized HSE method using LibRI
exx_cauchy_threshold 0 #default 1e-7, 0 to turn off
exx_cauchy_force_threshold 0
exx_cauchy_stress_threshold 0
exx_ccp_rmesh_times 1 # default 1.5
exx_dm_threshold 1e-3 # default 1e-4
exx_real_number 1
exx_mixing_beta 0.8
mixing_gg0 1.0 # for HSE this is needed
#Parameters (2.Iteration)
calculation scf # scf relax cell-relax md
ecutwfc 100
scf_thr 1e-7
scf_ene_thr 1e-6
scf_nmax 300
#relax_nmax 300
#relax_method bfgs # cg, bfgs, cg_bfgs, sd, "fire"
#force_thr_ev 0.05 # ev
# stress_thr 5
#Parameters (3.Basis)
basis_type lcao # lcao or pw
kspacing 0.14 # replace KPT
# gamma_only 1 # 0/1, replace KPT
#Parameters (4.Smearing)
smearing_method mp # mp/gaussian/fixed
smearing_sigma 0.008 # Rydberg
#Parameters (5.Mixing)
mixing_type broyden # pulay/broyden
#mixing_beta 0.2 # for metal: 0.05-0.4
#mixing_gg0 1.5 # only for metal
mixing_ndim 8 # mixing dimension, for low-d can set to 20
#Parameters (6.Calculation)
cal_force 1
cal_stress 1
out_stru 1 # print STRU in OUT
out_chg 1 7 # print CHG or not
out_bandgap 1
out_mul 1 # print Mulliken charge and mag of atom in mulliken.txt
out_wfc_lcao 0
STRU information
ATOMIC_SPECIES
C 12.011 C_ONCV_PBE-1.0.upf upf201
Fe 55.845 Fe_ONCV_PBE-1.0.upf upf201
NUMERICAL_ORBITAL
C_gga_7au_150.0Ry_2s2p1d.orb
Fe_gga_8au_150.0Ry_4s2p2d1f.orb
LATTICE_CONSTANT
1.889726
LATTICE_VECTORS
4.5167647713 -0.0045483453 -0.0033363268 #latvec1
-2.2561163188 7.1567130813 0.0490781666 #latvec2
-2.2581522249 1.2280934208 8.0614816749 #latvec3
ATOMIC_POSITIONS
Direct
C #label
-1 #magnetism
8 #number of atoms
0.9400739853 0.0445476673 0.0024726549 m 1 1 1
0.7148360610 0.4915127321 0.1048972583 m 1 1 1
0.5708866206 0.7945103135 0.2524367816 m 1 1 1
0.3455050769 0.2413680956 0.3548645182 m 1 1 1
0.9400953513 0.5445317883 0.5024329467 m 1 1 1
0.7149205707 0.9915175830 0.6048899302 m 1 1 1
0.5708837875 0.2945320824 0.7524428586 m 1 1 1
0.3455927459 0.7413289409 0.8548360028 m 1 1 1
Fe #label
2 #magnetism
20 #number of atoms
0.1235235417 0.5861879202 0.0370341046 m 1 1 1
0.7037158599 0.7680828944 0.0535940102 m 1 1 1
0.3221954692 0.9501386626 0.0702991218 m 1 1 1
0.3509650997 0.2730684390 0.1209425591 m 1 1 1
0.9346507869 0.0129222430 0.2363610239 m 1 1 1
0.9634774473 0.3358118041 0.2870328278 m 1 1 1
0.5819184447 0.5178580447 0.3037008546 m 1 1 1
0.1623139586 0.6996993886 0.3203012154 m 1 1 1
0.5072758325 0.0231354119 0.3708170903 m 1 1 1
0.7784178787 0.7628186110 0.4864574995 m 1 1 1
0.1235207223 0.0862066809 0.5370090888 m 1 1 1
0.7036716311 0.2680869847 0.5536021906 m 1 1 1
0.3221225441 0.4501265956 0.5702584798 m 1 1 1
0.3510504519 0.7730427120 0.6209108210 m 1 1 1
0.9347532065 0.5129137119 0.7363391116 m 1 1 1
0.9636095458 0.8358133182 0.7870098023 m 1 1 1
0.5818935292 0.0178821020 0.8036787271 m 1 1 1
0.1622566827 0.1996859212 0.8202593457 m 1 1 1
0.5073837115 0.5231187777 0.8707978957 m 1 1 1
0.7783683239 0.2628399842 0.9864556363 m 1 1 1
How about the number of outer loops with different exx_mixing_beta?
It seems that the mixing of density matrix has failed?
How about the number of outer loops with different
exx_mixing_beta? It seems that the mixing of density matrix has failed?
the number of outer loops are almost the same
How about the number of outer loops with different
exx_mixing_beta? It seems that the mixing of density matrix has failed?the number of outer loops are almost the same
@WHUweiqingzhou has fixed a bug about density matrix mixing. You can try the latest version of ABACUS.