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貌似我的权限不能上传附件，只能把输入文件贴出来了。先贴那个relax问题的。
ZnO.relax.in:
&control
calculation='vc-relax'
restart_mode='from_scratch',
tstress = .true.
tprnfor = .true.
prefix='ZnO',
pseudo_dir = '/home/dx/pseudo_pwscf/',
outdir='/home/dx/Image-29/temp'
nstep = 200
/
&system
nosym=.true.,
ibrav= 0,
A = 0.529177249,
nat= 4,
ntyp= 2,
ecutwfc = 60.0
/
&electrons
conv_thr = 1.0d-10
mixing_beta = 0.7
/
&ions
ion_dynamics = 'bfgs'
/
&cell
cell_dynamics = 'bfgs'
press=94.34
press_conv_thr=0.1
/
ATOMIC_SPECIES
Zn 1 Zn.pz-van_ak.UPF
O 1 O.pz-van_ak.UPF
ATOMIC_POSITIONS {crystal}
O -0.007730710828 -0.008164084083 -0.000128479944
O 0.531057323447 0.513284399685 0.504978366043
Zn 0.534941222596 0.531208870365 0.000599504368
Zn -0.011852429318 -0.025943383010 0.504255886213
K_POINTS { automatic }
6 6 4 0 0 0
CELL_PARAMETERS { cubic }
5.635398814464 -0.028104864643 0.053770344840
0.731974786133 5.474870714882 0.051201281737
-0.075971213739 -0.067189850828 7.888057990345
优化后的结果是
Final enthalpy = -317.7756731328 Ry
new unit-cell volume = 243.27897 a.u.^3 ( 36.05022 Ang^3 )
CELL_PARAMETERS (alat)
5.546435726 -0.379100058 0.050116256
0.384917387 5.547182443 0.049721204
-0.075313599 -0.065158857 7.868525935
ATOMIC_POSITIONS (crystal)
O 0.011795021 0.002466959 0.002513451
O 0.511423363 0.502713555 0.502339320
Zn 0.511545204 0.502481456 0.002526922
Zn 0.011651818 0.002723832 0.502325584
ZnO.scf.in
&control
calculation='scf'
restart_mode='from_scratch',
tstress = .true.
tprnfor = .true.
prefix='ZnO',
pseudo_dir = '/home/dx/pseudo_pwscf/',
outdir='/home/dx/ZnO_test/vc-NEB/Image-60/temp'
/
&system
nosym=.true.,
ibrav= 0,
A = 0.529177249,
nat= 4,
ntyp= 2,
ecutwfc = 60.0
/
&electrons
conv_thr = 1.0d-6
mixing_beta = 0.7
/
ATOMIC_SPECIES
Zn 1 Zn.pz-van_ak.UPF
O 1 O.pz-van_ak.UPF
ATOMIC_POSITIONS {crystal}
O 0.011795021000 0.002466959000 0.002513451000
O 0.511423363000 0.502713555000 0.502339320000
Zn 0.511545204000 0.502481456000 0.002526922000
Zn 0.011651818000 0.002723832000 0.502325584000
K_POINTS { automatic }
6 6 4 0 0 0
CELL_PARAMETERS { cubic }
5.546435726000 -0.379100058000 0.050116256000
0.384917387000 5.547182443000 0.049721204000
-0.075313599000 -0.065158857000 7.868525935000
结果计算的压强是
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 114.74
0.00078423 -0.00000628 -0.00000012 115.36 -0.92 -0.02
-0.00000628 0.00078345 -0.00000006 -0.92 115.25 -0.01
-0.00000012 -0.00000006 0.00077232 -0.02 -0.01 113.61 |
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