QE-02

下面以Si晶体为例,进行晶格常数优化。

Input file:

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&control
calculation = 'vc-relax'
prefix = 'si'
outdir = './outdir'
pseudo_dir = '/BIGDATA1/ac_iphy_jrsun_1/soft/QE/SSSP'
etot_conv_thr = 1e-5
forc_conv_thr = 1e-4
/
&system
ibrav=2, celldm(1) =14,
nat=2, ntyp=1,
ecutwfc=30
/
&electrons
conv_thr=1e-7
/
&ions
/
&cell
cell_dofree='ibrav'
/
ATOMIC_SPECIES
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS (alat)
Si 0.00 0.00 0.00 0 0 0
Si 0.25 0.25 0.25 0 0 0
K_POINTS (automatic)
4 4 4 0 0 0

New Notes:
‘vc-relax’: Cell changed relax step.
‘outdir’: folder name for storing output
‘etot_conv_thr’: energy difference judge between two successive ionic steps
‘forc_conv_thr’: force difference judge between two successive ionic steps
‘cell_dofree=’ibrav’’: all axis and angles are moved, but the lattice remains consistent with the initial ibrav choice

Output: si.vc_relax.out

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Begin final coordinates
new unit-cell volume = 282.09879 a.u.^3 ( 41.80273 Ang^3 )
density = 2.23129 g/cm^3

CELL_PARAMETERS (alat= 14.00000000)
-0.371816826 0.000000000 0.371816826
0.000000000 0.371816826 0.371816826
-0.371816826 0.371816826 0.000000000

ATOMIC_POSITIONS (alat)
Si 0.0000000000 0.0000000000 0.0000000000 0 0 0
Si 0.1859084130 0.1859084130 0.1859084130 0 0 0
End final coordinates

Then we obtain the optimized lattice constant of 14.00000000*0.371816826*2 = 10.4109 Bohr
and the density is 2.23129 $g/cm^3$.


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