Hi everyone,
I've encountered the issue of my vc-relax calculation not converging. Here
is my input,
############################################################
&control
calculation = 'vc-relax'
prefix = 'CoSnS'
outdir = './outdir'
pseudo_dir = '/home/stephen/qe-6.5/SSSP_precision_pseudos'
etot_conv_thr = 1e-6
forc_conv_thr = 1e-5
/
&system
ibrav=5, celldm(1) =10.16896836537393, celldm(4) = 0.4980629252775897,
nat=7, ntyp=7,
ecutwfc=50,
ecutwfc=500,
occupations='smearing',smearing='gaussian',degauss=0.1,
nspin=2,
starting_magnetization(1) = 0.24,
starting_magnetization(2) = 0.25,
starting_magnetization(3) = 0.3,
starting_magnetization(4) = 0.02,
starting_magnetization(5) = 0.04,
starting_magnetization(6) = 0.09,
starting_magnetization(7) = 0.01,
/
&electrons
conv_thr=1e-9
/
&ions
/
&cell
cell_dofree='ibrav'
/
ATOMIC_SPECIES
Co1 58.933195 Co.pbe-spn-kjpaw_psl.0.3.1.UPF
Co2 58.933195 Co.pbe-spn-kjpaw_psl.0.3.1.UPF
Co3 58.933195 Co.pbe-spn-kjpaw_psl.0.3.1.UPF
Sn4 118.71 Sn.pbe-dn-kjpaw_psl.1.0.0.UPF
Sn5 118.71 Sn.pbe-dn-kjpaw_psl.1.0.0.UPF
S6 32.065 S.pbe-n-kjpaw_psl.1.0.0.UPF
S7 32.065 S.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal_b}
Co1 0.5000 0.0000 0.0000
Co2 0.0000 0.5000 0.0000
Co3 0.0000 0.0000 0.5000
Sn4 0.5000 0.5000 0.5000
Sn5 0.0000 0.0000 0.0000
S6 0.7195 0.7195 0.7195
S7 0.2805 0.2805 0.2805
K_POINTS (automatic)
3 3 3 0 0 0
#####################################################################3
A recurring problem I've seen is that the scf accuracy will decrease to a
certain point and then jump up again. According to the pw_user_guide
<https://www.quantum-espresso.org/Doc/pw_user_guide.pdf> this is due to the
fact that I am using few k-points and have a metallic material. The guide
recommends the following:
Usually one can solve the problem by adding a few empty bands and a small
broadening
However, I'm not sure on how to do either. Do i just increase the nbnd
number and increase the degauss value?
Thank you,
Stephen
--
*University of California, Berkeley*
*Department of Letter and Sciences*
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