[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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