[Pw_forum] problem with creating the pseudopotential of Zn

[GAO Zhe]

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);
          URLhttp://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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