[QE-users] error in relaxation
shkwon
shkwon4983 at naver.com
Sun Jun 7 17:14:33 CEST 2020
Dear all,
unfortunately, some errors happen repeatedly.
I executed the code below.
&control
pseudo_dir='C:\QE\Quantum ESPRESSO 32-bit 5.3.0-serial\pseudo'
/
calculation = 'relax'
prefix = 'Si7v',
disk_io = 'high'
/
&system
ibrav = 1,
celldm(1) = 10.26,
nat = 7,
ntyp = 1,
ecutwfc =20
/
&electrons
mixing_beta = 0.7
/
&ions
ion_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Si 28.086 Si.Pbe-rrkj.UPF
ATOMIC_POSITIONS (alat)
Si 0.0 0.0 0.0
Si 0.5 0.5 0.0
Si 0.0 0.5 0.5
Si 0.5 0.0 0.5
Si 0.75 0.75 0.25
Si 0.75 0.25 0.75
Si 0.25 0.75 0.75
K_POINTS (automatic)
6 6 6 1 1 1
However, messages shown below keep shown.
Warning: card &IONS ignored
Warning: card ION_DYNAMICS = 'BFGS' ignored
Warning: card / ignored
I don't understand why it is ignored. Please help me.
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