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Docs: update dos example #2227

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Apr 11, 2023
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Docs: update dos example #2227

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5 changes: 0 additions & 5 deletions docs/advanced/elec_properties/dos.md
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Expand Up @@ -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:
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5 changes: 5 additions & 0 deletions docs/community/faq.md
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Expand Up @@ -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.


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## Failed jobs
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1 change: 1 addition & 0 deletions examples/dos/lcao_Si2/INPUT2
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Expand Up @@ -13,3 +13,4 @@ ecutwfc 50
#Parameters (File)
init_chg file
out_dos 1
dos_sigma 0.07