diff --git a/docs/advanced/elec_properties/dos.md b/docs/advanced/elec_properties/dos.md index 02d17b106c..c89e9d47d8 100644 --- a/docs/advanced/elec_properties/dos.md +++ b/docs/advanced/elec_properties/dos.md @@ -33,11 +33,6 @@ pw_diag_thr 1.0e-7 init_chg file out_dos 1 dos_sigma 0.07 - -#Parameters (Smearing) -smearing_method gaussian -smearing_sigma 0.02 - ``` Some parameters in the INPUT file are explained: diff --git a/docs/community/faq.md b/docs/community/faq.md index c59ab84eb7..2109c5ee13 100644 --- a/docs/community/faq.md +++ b/docs/community/faq.md @@ -52,6 +52,11 @@ If you train the DeePKS model with force labels, then the DeePKS model can provi Run `/usr/bin/time -v mpirun -n 4 abacus`, and locate "Maximum resident set size" in the output log at the end. Please note that this value is the peak memory size of the main MPI process. +**10. Why there are two sigma (smearing_sigma and dos_sigma) in some examples for dos calculation?** + + The tag `smearing_sigma` is used for SCF calculation, and does not affect NSCF calculation. The tag `dos_smearing` is only used for plotting density of states, which does affect SCF or NSCF results. So `smearing_sigma` should not be set in dos calculation. + + [back to top](#frequently-asked-questions) ## Failed jobs diff --git a/examples/dos/lcao_Si2/INPUT2 b/examples/dos/lcao_Si2/INPUT2 index aa3896d768..8f02b8355c 100644 --- a/examples/dos/lcao_Si2/INPUT2 +++ b/examples/dos/lcao_Si2/INPUT2 @@ -13,3 +13,4 @@ ecutwfc 50 #Parameters (File) init_chg file out_dos 1 +dos_sigma 0.07