[Pw_forum] problem with creating the pseudopotential of Zn

[Robin H]

thanks for your valuable advice,my problem was resolved at once.You are so
kind to give me the help! And I'm so sorry to reply  the letter late because
of a vacation.
在 2011年7月23日 下午11:29，GAO Zhe <flux_ray12 at 163.com>写道：

> when lloc=2, d orbital should be the last one~
> I am not good at PP generation and theory, but your problem can be fixed
> with such modifications ( I am not sure whether LD1 code supports
> Revised-PBE, and I met a negative rho problem if I used RRKJ method ):
> *&input
>     zed = 30.
>     rel = 1,
>     config = '[Ar] 3d10 4s1 4p1' ,
>     iswitch = 3,
>     dft = 'PBE'
> /
> &inputp
>    lloc = 1 ,
>    pseudotype = 3 ,
>    file_pseudopw = 'Zn.PBE.UPF' ,
>    nlcc = .true. ,
>    tm = .true. ,
>
> /
> 5
> 3D  3  2  10.00  0.00  1.80  2.00
> 3D  3  2  0.00   0.05  1.80  2.00
> 4S  1  0  1.00   0.00  1.80  2.00
> 4S  1  0  0.00   0.05  1.80  2.00
> 4P  2  1  1.00   0.00  1.80  2.10
> *
> --
> GAO Zhe
> CMC Lab, MSE, SNU, Seoul, S.Korea
>
> At 2011-07-23 16:45:13,"Robin H" <robinshy at gmail.com> wrote:
>
> Hi,everyone.I have tried many times to creat the PP of Zn,but the problems
> come out everytime.Even if I correct the one,then there will be anthoer.Zn
> is one of the transition iron atom,and I'm not sure  my input  items are all
> proper for it.This is my input file for ld1.x .And the next is the wrong
> information.I need some help.
>  *input :*
>      &input
>     title='Zn'
>     zed=30.
>     rel=1,
>     config='[Ar] 3d10.00 4s1.00 4p1.00',
>     iswitch=3,
>     dft='revPBE'
>  /
>  &inputp
>    lloc=2,
>    pseudotype=3,
>    file_pseudopw='Zn.revPBE.UPF',
>    author='ADC',
>  /
> 6
> 3D  3  2  10.00  0.00  1.80  2.00
> 3D  3  2  0.00   0.05  1.80  2.00
> 4S  1  0  1.00   0.00  1.80  2.00
> 4S  1  0  0.00   0.05  1.80  2.00
> 4P  2  1  1.00   0.00  1.80  2.10
> 4P  2  1  0.00   0.05  1.80  2.10
>
>
>
> *wrong information :*
> * *Program LD1 v.4.3.1        starts on 23Jul2011 at 16:29: 5
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>           URL http://www.quantum-espresso.org",
>      in publications or presentations arising from this work. More details
> at
>
> http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
>      Parallel version (MPI), running on     1 processors
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from ld1_readin : error #         1
>      only one local channel
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
> [unset]: aborting job:
> application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0
>
>
>
>
>
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