我想做vc-md的加温加压结构优化，不知道有没有高手能给一些例子和教程，谢谢。

https://tieba.baidu.com/p/4026811849

我要的是vc-md的例子，不是md的例子。

http://vlab.msi.umn.edu/events/download/VCS_tutorial.pdf

我是想用vc-md进行结构优化，但在用vc-md计算后为什么力不收敛呢？到底vc-md能否像vc-relax一样进行结构优化？谢谢

&CONTROL
calculation = "vc-md",
dt = 150
nstep=10
/
&SYSTEM
ibrav = 14,
A = 3.70971016 ,
B = 3.70971016 ,
C = 3.70971016 ,
cosAB = 0.49517470 ,
cosAC = 0.49517470 ,
cosBC = 0.49517470 ,
nat = 2 ,
ntyp = 1 ,
ecutwfc = 25.0 ,
nbnd = 9 ,
occupations = 'smearing' ,
smearing = 'mp' ,
degauss = 0.005
/
&ELECTRONS
conv_thr = 1.0d-7
/
&IONS
/
&CELL
cell_dynamics = 'w' ,
press = 0.00 ,
wmass = 0.00700000
/
ATOMIC_SPECIES
As 74.90000 As.pz-bhs.UPF
ATOMIC_POSITIONS crystal
As 0.290010 0.290010 0.290010
As -0.290010 -0.290010 -0.290010
K_POINTS automatic
4 4 4 1 1 1

其实是我没搞清楚，“vc-md”并不能用来结构优化，而要用‘’vc-*relax“里的damped variable cell molecule dynamics 来结构优化