[Pw_forum] problem with creating the pseudopotential of Zn

Robin H robinshy at gmail.com
Sat Jul 23 10:45:13 CEST 2011


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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