Quantum ESPRESSO 输入文件高亮测试
- 120
- 1 min
pw.x 输入
qe
&CONTROL
calculation = 'scf'
prefix = 'si'
pseudo_dir = './pseudo'
outdir = './tmp'
/
&SYSTEM
ibrav = 2
celldm(1) = 10.26
nat = 2
ntyp = 1
ecutwfc = 60.0
occupations = 'smearing'
smearing = 'mv'
degauss = 0.01
/
&ELECTRONS
conv_thr = 1.0d-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Si 28.0855 Si.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS (crystal)
Si 0.000000 0.000000 0.000000
Si 0.250000 0.250000 0.250000
K_POINTS automatic
8 8 8 0 0 0注释
espresso
&INPUTPH
prefix = 'si'
fildyn = 'si.dyn'
tr2_ph = 1.0d-14
/
# Do not hard-code supercell_dimension in a universal template.
# Choose it per material using --dim / --supercell-matrix or --max-num-atoms.