`starting_magnetization` can just be an `Real`
Closed this issue · 2 comments
singularitti commented
The following example will throw an error:
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='Pt',
tprnfor = .true.,
tstress =.true.,
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav= 2, celldm(1) =7.42, nat= 1, ntyp= 1,
lspinorb=.true.,
noncolin=.true.,
starting_magnetization=0.0,
occupations='smearing',
smearing = 'marzari-vanderbilt'
degauss=0.02,
ecutwfc =30.0,
ecutrho =250.0,
/
&electrons
mixing_beta = 0.7,
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Pt 0.0 Pt.rel-pz-n-rrkjus.UPF
ATOMIC_POSITIONS alat
Pt 0.0000000 0.00000000 0.0
K_POINTS AUTOMATIC
4 4 4 1 1 1
github-actions commented
Stale issue message
singularitti commented
No block