abacusmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
GNU Lesser General Public License v3.0
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warning.log shows “soc does not support gamma only calculation” when I am sure that lspinorb is set to be 0 #301

Closed ZhongShen666 closed 8 months ago

ZhongShen666 commented 8 months ago

Describe the bug

warning.log shows “soc does not support gamma only calculation” when I am sure that lspinorb is set to be 0.

Email: zshen@seu.edu.cn

My input: INPUT_PARAMETERS suffix XXX ntype 3 pseudo_dir XXX/abacus/SG15_ONCV_v1.0_upf orbital_dir XXX/abacus/SG15-Version1p0__StandardOrbitals-Version2p0 ecutwfc 40 # Rydberg scf_thr 1e-4 # Rydberg basis_type lcao calculation scf #test_memory # this is the key parameter telling abacus to do a scf calculation out_chg True lspinorb 0 noncolin 1 vdw_method d3_0 gamma_only 1

nspin 4

exx_distribute_type kmeans2

Expected behavior

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To Reproduce

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Environment

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Additional Context

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