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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.
Email: [email protected]
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
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Hello, as suggested in #274 , migrate this Issue to deepmodeling#3779
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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: [email protected]
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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Task list for Issue attackers (only for developers)
The text was updated successfully, but these errors were encountered: