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
No response
To Reproduce
No response
Environment
No response
Additional Context
No response
Task list for Issue attackers (only for developers)
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
No response
To Reproduce
No response
Environment
No response
Additional Context
No response
Task list for Issue attackers (only for developers)