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赵奇一

新虫 (小有名气)

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注册: 2013-11-13
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专业: 粒子物理学和场论

[求助] QE的一个例子不是太理解，求解释

在研究例子中对这两个过程的区别不是太清楚，求解释一下：
# self-consistent calculation
cat > al001.rx.in << EOF
&CONTROL
  calculation = "relax",
  pseudo_dir  = "$PSEUDO_DIR",
  outdir    = "$TMP_DIR",
/
&SYSTEM
  ibrav    = 6,
  celldm(1) = 5.3033D0,
  celldm(3) = 8.D0,
  nat       = 7,
  ntyp       = 1,
  ecutwfc    = 12.D0,
  occupations = "smearing",
  smearing = "methfessel-paxton",
  degauss    = 0.05D0,
/
&ELECTRONS
  conv_thr = 1.D-6,
  mixing_beta = 0.3D0,
/
&IONS
  bfgs_ndim       = 3,
/
ATOMIC_SPECIES
Al  1.0  Al.pz-vbc.UPF
ATOMIC_POSITIONS
Al 0.5000000    0.5000000    -2.121320
Al 0.0000000    0.0000000    -1.414213
Al 0.5000000    0.5000000    -0.707107
Al 0.0000000    0.0000000    0.000000
Al 0.5000000    0.5000000    0.707107
Al 0.0000000    0.0000000    1.414213
Al 0.5000000    0.5000000    2.121320
K_POINTS
3
0.125  0.125  0.0  1.0
0.125  0.375  0.0  2.0
0.375  0.375  0.0  1.0
关于上边，说明上是说：make a geometry relaxation for a Al (001) slab performing a series of  self-consistent calculations and computing the forces on atoms。
下边这个计算，说明上是这么描述的：make a geometry relaxation for the same Al (001) slab used in step 2  performing a series of self-consistent calculations, computing the forces on atoms and evolving the atomic positions according to Newton equation.
# self-consistent calculation
rm -f e eal ave p avec tv
cat > al001.mm.in << EOF
&CONTROL
  calculation = "relax",
  dt       = 30.D0,
  pseudo_dir  = "$PSEUDO_DIR",
  outdir    = "$TMP_DIR",
/
&SYSTEM
  ibrav    = 6,
  celldm(1) = 5.3033D0,
  celldm(3) = 8.D0,
  nat       = 7,
  ntyp       = 1,
  ecutwfc    = 12.D0,
  occupations = "smearing",
  smearing = "methfessel-paxton",
  degauss    = 0.05D0,
/
&ELECTRONS
  conv_thr = 1.D-7,
  mixing_beta = 0.3D0,
/
&IONS
  ion_dynamics    = "damp",
  pot_extrapolation = "second_order",
  wfc_extrapolation = "second_order",
/
ATOMIC_SPECIES
Al  1.D0  Al.pz-vbc.UPF
ATOMIC_POSITIONS
Al 0.5000000    0.5000000    -2.121320
Al 0.0000000    0.0000000    -1.414213
Al 0.5000000    0.5000000    -0.707107
Al 0.0000000    0.0000000    0.000000
Al 0.5000000    0.5000000    0.707107
Al 0.0000000    0.0000000    1.414213
Al 0.5000000    0.5000000    2.121320
K_POINTS
3
0.125  0.125  0.0  1.0
0.125  0.375  0.0  2.0
0.375  0.375  0.0  1.0
对于两个的区别不是太能理解，希望大神能尽可能详细的解答一下...

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