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["Jin Zhang" <jin.zhang.pku@gmail.com>]

Hi,
How about adding "acell" and "xred" some tails like "acell1" "xred1"?
Just a wild guess, probably won't work at all.

Best,
Jin Zhang

On 1/12/07, wyxabinit@yahoo.com <wyxabinit@yahoo.com> wrote:
> Dear All,
>
> version 5.2.4 abinip on SR11000
>
> I want to use gtecell and getxred to restart job in order to get acell and
> xred from previous calculation. But, the program seems not use the previous
> calculated
> acell and xred. it still use the xred and acell in inputfile.
>
> who can help me?
>
> Below is the inputfile of restart run.
>
> ndtset 2
> jdtset 4 5
> restartxf 1
>
> # Set 1 : initial self-consistency
>  toldfe 1.0d-3
>  tolmxf 5.0d-4
>  prtden 1
>  prtgeo 1
>  optcell1 0
>  optcell2 2
>  optcell3 2
>  optcell4 2
>  optcell5 2
>  optcell6 2
>  ionmov 3
>  kptopt   1
>  diemix 0.3
>  nshiftk 1
>  shiftk 0.5 0.5 0.5
>  ngkpt 4 4 4
>  ecutsm   0.5
>  ntypat   3
>  nstep    500
>  ntime    3
>  znucl 82 22 8
>  natom 5
>  typat 1 2 3 3 3
>  ecut1 5.0
>  ecut2 10.0
>  ecut3 11.0
>  ecut4 15
>  ecut5 20
>  ecut6 25
>  getcell2 0
>  getxred2 1
>  getwfk2 -1
>  getxred3 2
>  getxred4 3
>  getxred5 4
>  getxres6 5
>  getcell3 2
>  getcell4 3
>  getcell5 4
>  getcell6 5
>  getwfk3 2
>  getwfk4 3
>  getwfk5 4
>  getwfk6 5
>
>  diemac 2.0
>  dilatmx 1.5
>      angdeg 90 90 90
>      acell    4 4 4 angstrom
>      xred   0 0 0
>             0.5 0.5 0.51
>             0.5 0.5 0.0
>             0.5 0   0.5
>             0   0.5 0.5


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