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deepmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
http://abacus.ustc.edu.cn
GNU Lesser General Public License v3.0
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Cannot converge when using the SOC in a pure 16 atoms iron system. #4226

Open flinky-ai opened 3 months ago

flinky-ai commented 3 months ago

Describe the bug

INPUT file is prepared as follows:

INPUT_PARAMETERS
suffix                          ABACUS
calculation                     scf
ecutwfc                         100
scf_thr                         1.0e-6
scf_nmax                        200
out_chg                         0
smearing_method                 gauss
smearing_sigma                  0.01
mixing_type                     broyden
mixing_ndim                     10
mixing_beta                     0.4
mixing_beta_mag         0.8
mixing_gg0_mag                  0
ks_solver                       genelpa
basis_type                      lcao
symmetry                        0
noncolin            1
lspinorb            1
nspin                           4
out_mul                         true
kspacing            0.13

#deltaspin
sc_mag_switch                   1
decay_grad_switch               1
sc_thr                          1e-7
nsc                             100
nsc_min                         2
sc_file                         sc.json
alpha_trial                     0.01
sccut                           _3_

And it's not able to converge in 200 steps.

after-optimization lambda (Ry/uB): (print in the inner loop): 
ATOM 1        -6.4490047104e-03    8.8777752289e-03   -2.2863123114e-02
ATOM 2        -4.6578735997e-04    4.4247018597e-03   -2.5168442547e-02
ATOM 3        -3.0240747282e-03    2.1221718774e-03   -2.5021004926e-02
ATOM 4        -1.9149801179e-03    1.2570080714e-02   -2.1004608124e-02
ATOM 5        -1.3366432656e-03    6.8285103049e-03   -2.4760172365e-02
ATOM 6        -3.0585131207e-03    5.7373082583e-03   -2.4797528860e-02
ATOM 7        -4.3588836499e-03    7.1849507896e-03   -2.3727576369e-02
ATOM 8        -3.5192289069e-03    6.0232727812e-03   -2.3981220906e-02
ATOM 9        -4.4484054120e-03    9.8494499286e-03   -2.2537175542e-02
ATOM 10        1.4515969320e-03    6.9543545804e-03   -2.3666530942e-02
ATOM 11       -2.7587373204e-03    4.9050383101e-03   -2.4998191311e-02
ATOM 12       -5.9711279551e-03    4.4377656011e-03   -2.4250761104e-02
ATOM 13       -3.5995550639e-03    2.5237854153e-03   -2.4703261879e-02
ATOM 14       -5.3571604905e-03    3.9940597789e-03   -2.4172989013e-02
ATOM 15       -4.2007996770e-03    1.0958645826e-02   -2.2803850335e-02
ATOM 16        3.0414516440e-04    1.0009000785e-02   -2.3475782750e-02
Inner optimization for lambda ends.
===============================================================================
 GE200  -5.454646e+04  1.290226e-06   2.769e-04  2.461e+02  
 !! CONVERGENCE HAS NOT BEEN ACHIEVED !!
Total Magnetism (uB):

Expected behavior

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To Reproduce

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Environment

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Additional Context

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WHUweiqingzhou commented 3 months ago

@flinky-ai could you upload the input file, including INPUT, STRU, KPT, *upf?

flinky-ai commented 3 months ago

Of course! I used the Fe_gga_7au_100Ry_4s2p2d1f.orb, Fe.upf, and kspacing 0.13 for the calculation. I will enclose all the INPUT files in the following.

For KPT:

K_POINTS
0
Gamma
5 5 5 0 0 0

And STRU:

ATOMIC_SPECIES
Fe  55.845        Fe.upf

NUMERICAL_ORBITAL
Fe_gga_7au_100Ry_4s2p2d1f.orb

LATTICE_CONSTANT
1.8897261258369282 

LATTICE_VECTORS
5.6656300000      0.0000000000      0.0000000000      
0.0000000000      5.6656300000      0.0000000000      
0.0000000000      0.0000000000      5.6656300000      

ATOMIC_POSITIONS
Direct

Fe
1.0
16
0.9977210000 0.0062640000 0.9865880000 1 1 1 mag 0.23969 -0.32673 1.48159
0.9905460000 0.9963060000 0.5086810000 1 1 1 mag 0.16262 -0.44237 1.38469
0.9987210000 0.4952260000 0.9983820000 1 1 1 mag 0.26389 -0.37729 1.38338
0.0073010000 0.5017060000 0.4873040000 1 1 1 mag 0.14101 -0.48025 1.38557
0.4998440000 0.9999700000 0.9915460000 1 1 1 mag 0.2187 -0.42451 1.4126
0.4926270000 0.9990830000 0.5019960000 1 1 1 mag 0.13899 -0.28591 1.45146
0.4931190000 0.4859680000 0.0058300000 1 1 1 mag 0.23486 -0.3193 1.43175
0.4998830000 0.4967190000 0.4929500000 1 1 1 mag 0.23464 -0.4555 1.4175
0.2548690000 0.2534500000 0.2584730000 1 1 1 mag 0.1408 -0.46472 1.40355
0.2497140000 0.2545460000 0.7480630000 1 1 1 mag 0.09259 -0.40075 1.4477
0.2497580000 0.7505750000 0.2501620000 1 1 1 mag 0.23002 -0.42622 1.45181
0.2537840000 0.7429020000 0.7471440000 1 1 1 mag 0.12151 -0.3479 1.45332
0.7504290000 0.2498710000 0.2595130000 1 1 1 mag 0.26178 -0.34625 1.4512
0.7393260000 0.2589560000 0.7508270000 1 1 1 mag 0.13113 -0.30944 1.45774
0.7480920000 0.7482670000 0.2523130000 1 1 1 mag 0.14209 -0.50745 1.40493
0.7494640000 0.7508330000 0.7506290000 1 1 1 mag 0.15897 -0.49226 1.36195

input_files.zip