[Bug Report] gamma_only 1 leads to loss of spin polarization in PDOS for Fe(110) surface

[ruauar]

Describe the bug

Description:
I have encountered a reproducible issue where the spin-polarized PDOS for an Fe(110) surface is incorrectly calculated as non-magnetic when using gamma_only 1. When using a standard k-point mesh (e.g., 1 1 1), the PDOS displays the expected spin splitting.

With gamma_only 1: The PDOS for Fe atoms is perfectly symmetric (non-magnetic), suggesting that spin polarization is ignored or canceled out in the projection.

Expected behavior

The PDOS for Fe should show consistent spin-polarized behavior (spin-up and spin-down splitting) regardless of whether gamma_only is set to 1 or a k-mesh is used.

To Reproduce

ATOMIC_SPECIES
Fe 55.845 Fe_ONCV_PBE-1.0.upf

NUMERICAL_ORBITAL
Fe_gga_9au_100Ry_4s2p2d1f.orb

LATTICE_CONSTANT
1.889726

LATTICE_VECTORS
34.05400000000 0.000000000000 0.000000000000
0.000000000000 12.41200002472 0.000000000000
0.000000000000 7.446551197218 21.06345546835

ATOMIC_POSITIONS
Direct

Fe
0.000
135
0.000000000000 0.000000000000 0.000000000000 0 0 0 mag 2.2
0.059523110000 0.099980910000 0.055564680000 0 0 0 mag 2.2
0.000000000000 0.000000000000 0.111096190000 0 0 0 mag 2.2
0.059523110000 0.099980910000 0.166660870000 0 0 0 mag 2.2
0.000000000000 0.000000000000 0.222237140000 0 0 0 mag 2.2
0.059523110000 0.099980910000 0.277801830000 0 0 0 mag 2.2
0.000000000000 0.000000000000 0.333333330000 0 0 0 mag 2.2
0.059523110000 0.099980910000 0.388898020000 0 0 0 mag 2.2
0.000000000000 0.000000000000 0.444474280000 0 0 0 mag 2.2
0.059523110000 0.099980910000 0.499994210000 0 0 0 mag 2.2
0.000000000000 0.000000000000 0.555570480000 0 0 0 mag 2.2
0.059523110000 0.099980910000 0.611135160000 0 0 0 mag 2.2
0.000000000000 0.000000000000 0.666666670000 0 0 0 mag 2.2
0.059523110000 0.099980910000 0.722231350000 0 0 0 mag 2.2
0.000000000000 0.000000000000 0.777807620000 0 0 0 mag 2.2
0.059523110000 0.099980910000 0.833372300000 0 0 0 mag 2.2
0.000000000000 0.000000000000 0.888903810000 0 0 0 mag 2.2
0.059523110000 0.099980910000 0.944468490000 0 0 0 mag 2.2
0.000000000000 0.199961820000 0.999988410000 0 0 0 mag 2.2
0.059523110000 0.300028180000 0.055537270000 0 0 0 mag 2.2
0.000000000000 0.199961820000 0.111129370000 0 0 0 mag 2.2
0.059523110000 0.300028180000 0.166678220000 0 0 0 mag 2.2
0.000000000000 0.199961820000 0.222225560000 0 0 0 mag 2.2
0.059523110000 0.300028180000 0.277774420000 0 0 0 mag 2.2
0.000000000000 0.199961820000 0.333366510000 0 0 0 mag 2.2
0.059523110000 0.300028180000 0.388915370000 0 0 0 mag 2.2
0.000000000000 0.199961820000 0.444462700000 0 0 0 mag 2.2
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0.000000000000 0.199961820000 0.555558890000 0 0 0 mag 2.2
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0.000000000000 0.199961820000 0.666699840000 0 0 0 mag 2.2
0.059523110000 0.300028180000 0.722248700000 0 0 0 mag 2.2
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0.000000000000 0.199961820000 0.888892220000 0 0 0 mag 2.2
0.059523110000 0.300028180000 0.944441080000 0 0 0 mag 2.2
0.000000000000 0.400009090000 0.000005760000 0 0 0 mag 2.2
0.059523110000 0.499990000000 0.055570450000 0 0 0 mag 2.2
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0.059523110000 0.499990000000 0.166666640000 0 0 0 mag 2.2
0.000000000000 0.400009090000 0.222242910000 0 0 0 mag 2.2
0.059523110000 0.499990000000 0.277807590000 0 0 0 mag 2.2
0.000000000000 0.400009090000 0.333339100000 0 0 0 mag 2.2
0.059523110000 0.499990000000 0.388903780000 0 0 0 mag 2.2
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0.059523110000 0.499990000000 0.499999970000 0 0 0 mag 2.2
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0.059523110000 0.499990000000 0.722237110000 0 0 0 mag 2.2
0.000000000000 0.400009090000 0.777813380000 0 0 0 mag 2.2
0.059523110000 0.499990000000 0.833333300000 0 0 0 mag 2.2
0.000000000000 0.400009090000 0.888909570000 0 0 0 mag 2.2
0.059523110000 0.499990000000 0.944474260000 0 0 0 mag 2.2
0.000000000000 0.599970910000 0.999994180000 0 0 0 mag 2.2
0.059523110000 0.699951820000 0.055558860000 0 0 0 mag 2.2
0.000000000000 0.599970910000 0.111135130000 0 0 0 mag 2.2
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0.000000000000 0.599970910000 0.222231320000 0 0 0 mag 2.2
0.059523110000 0.699951820000 0.277796000000 0 0 0 mag 2.2
0.000000000000 0.599970910000 0.333372270000 0 0 0 mag 2.2
0.059523110000 0.699951820000 0.388892190000 0 0 0 mag 2.2
0.000000000000 0.599970910000 0.444468460000 0 0 0 mag 2.2
0.059523110000 0.699951820000 0.500033150000 0 0 0 mag 2.2
0.000000000000 0.599970910000 0.555564650000 0 0 0 mag 2.2
0.059523110000 0.699951820000 0.611129340000 0 0 0 mag 2.2
0.000000000000 0.599970910000 0.666705610000 0 0 0 mag 2.2
0.059523110000 0.699951820000 0.722270290000 0 0 0 mag 2.2
0.000000000000 0.599970910000 0.777801800000 0 0 0 mag 2.2
0.059523110000 0.699951820000 0.833366480000 0 0 0 mag 2.2
0.000000000000 0.599970910000 0.888897990000 0 0 0 mag 2.2
0.059523110000 0.699951820000 0.944462670000 0 0 0 mag 2.2
0.000000000000 0.800018180000 0.000011530000 0 0 0 mag 2.2
0.059523110000 0.899999090000 0.055576210000 0 0 0 mag 2.2
0.000000000000 0.800018180000 0.111107720000 0 0 0 mag 2.2
0.059523110000 0.899999090000 0.166672400000 0 0 0 mag 2.2
0.000000000000 0.800018180000 0.222248670000 0 0 0 mag 2.2
0.059523110000 0.899999090000 0.277813350000 0 0 0 mag 2.2
0.000000000000 0.800018180000 0.333344860000 0 0 0 mag 2.2
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0.000000000000 0.800018180000 0.444441050000 0 0 0 mag 2.2
0.059523110000 0.899999090000 0.500005740000 0 0 0 mag 2.2
0.000000000000 0.800018180000 0.555582000000 0 0 0 mag 2.2
0.059523110000 0.899999090000 0.611146690000 0 0 0 mag 2.2
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INPUT_PARAMETERS
#Parameters (1.General)
#suffix 1
calculation scf
pseudo_dir ./
orbital_dir ./
basis_type lcao
ecutwfc 50
ntype 1
out_chg 0
#out_wfc 1

#Parameters (2. SCF iterations)
scf_thr 1e-7
scf_nmax 150
gamma_only 1
vdw_method d3_bj #d2 d3_0 d3_bj

#Parameters (4.Smearing)
nspin 2
smearing_method mp
smearing_sigma 0.02

#Parameters (5.Mixing)
mixing_type broyden
mixing_beta 0.4
mixing_gg0 1.5
#init_chg 0
out_dos 2
dos_sigma 0.07

Environment

Environment:

ABACUS Version: 3.10.0 (LTS)

Calculation Type: nscf (based on scf results)

Basis Type: lcao

System: Fe(110) surface

Additional Context

No response

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[mohanchen]

Thanks for the report! Which version of ABACUS have you used? Have you tried LTS version and got the same result?

[ruauar]

I am currently using ABACUS Version: 3.10.0 (LTS). I have not yet tested the 3.10.1 LTS patch or the latest develop branch.