[Pw_forum] vc-relax gives good result of lattice constant, but not good in cohesive energy

[Dongsheng Zhang]

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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