Closed ZhongShen666 closed 5 months ago
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
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Hello, as suggested in https://github.com/abacusmodeling/abacus-develop/issues/274 , migrate this Issue to https://github.com/deepmodeling/abacus-develop/issues/3779
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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