Hi Mohnish,
After I modified my input to:
&control
prefix='Zr',
pseudo_dir = '/home/zhang/Software/espresso_PP/',
outdir='/share/scratch/tmpZr/eCut30SM0.01/',
/
&system
ibrav= 1, celldm(1) =30, nat= 1, ntyp= 1,
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.01,
ecutwfc =90,
nspin=2, starting_magnetization(1)=0.5
/
&electrons
/
ATOMIC_SPECIES
Zr 91.224 Zr.pbe-mt_fhi.UPF
ATOMIC_POSITIONS
Zr 0.000000000000 0.000000000000 0.000000000000
K_POINTS gamma
I varied starting_magnetization to be 0.1 0.2 0.3 0.4 0.5. Three
calculations can't converge within 100 iterations, and those two converged
cases can't give me good cohesive energy either.
Best,
Dongsheng
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