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wh_xy

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专业: 凝聚态物性 II ：电子结构

[求助] 关于Wien2k的体积优化疑问求助！！

刚学习使用wien2k，按照UG的指导进行体积优化时出现问题：
我的optimize.job文件如下：
运行后仅仅得到一个数据点，为什么？
正常的是应该有5个点，并连成曲线。
请帮助！谢谢！
～～～～～～～～～～
#!/bin/csh -f
# Modify this script according to your needs:
#    Uncomment one of the lines ... to adjust
#    starting electron density:  either use
#       clmextrapol
#       or a clmsum file from a previous run (with smaller k-mesh,...)
#    convergence criteria,
#    spin-polarization (change run_lapw to runsp_lapw)
#    activate min_lapw
#    modify the save_lapw command

if (-e TiC.clmsum &&  ! -z TiC.clmsum) then
x dstart -super
endif
if (-e TiC.clmup &&  ! -z TiC.clmup) then
x dstart -super -up
x dstart -super -dn
endif

foreach i ( \
                                       TiC_vol_-10.0  \
                                       TiC_vol__-5.0  \
                                       TiC_vol___0.0  \
                                       TiC_vol___5.0  \
                                       TiC_vol__10.0  \
)

rm TiC.struct             # NFS-bug
cp  $i.struct TiC.struct

# Please uncomment and adapt any of the lines below according to your needs
# if you have a previous optimize-run:
# cp  $i.clmsum TiC.clmsum
# cp  $i.clmup TiC.clmup
# cp  $i.clmdn TiC.clmdn
# if you want to start with dstart:
# x dstart # -c
# x dstart -up  # -c
# x dstart -dn  # -c
# recommended option: use charge extrapolation
clmextrapol_lapw
if (-e TiC.clmup &&  ! -z TiC.clmup) then
   clmextrapol_lapw -up
   clmextrapol_lapw -dn
endif

run_lapw -ec 0.0001 # -p -it
# runsp_lapw -ec 0.0001
# min -I -j "run_lapw -I -fc 1.0 -i 40 "

   set stat = $status
   if ($stat) then
      echo "ERROR status in" $i
      exit 1
   endif
save_lapw  ${i}
# save_lapw  -f -d XXX $i
end
~~~~~~~~~~

网站上给出的optimize.job文件如下：
～～～～～～～～～～
#!/bin/csh -f
# Modify this script according to your needs:
#    Uncomment one of the lines ...
#    Change run_lapw to runsp_lapw or use different convergence criterium
#    Change save_lapw -d XXX
foreach i ( \
                                       TiC_vol_-10.0  \
                                       TiC_vol__-5.0  \
                                       TiC_vol___0.0  \
                                       TiC_vol___5.0  \
                                       TiC_vol__10.0  \
)
   cp  $i.struct TiC.struct
# cp  $i.clmsum TiC.clmsum
   x dstart
# run_lapw -ec 0.0001 -in1new 3 -in1orig -renorm
   run_lapw -ec 0.0001
   set stat = $status
   if ($stat) then
      echo "ERROR status in" $i
      exit 1
   endif
   save_lapw  $i
# save_lapw  -f -d XXX $i
end
~~~~~~~~~~

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