thank you for your tips,I'm so careless to make such a stupid mistake.After trying for many times I 'm encountered the only problem is how to choose a perfect rc.When I set rc=1.9,in the pseudo_run there is a warning like this: WARNING! Expected number of nodes: 1= 3- 1- 1, number of nodes found: 0. Setting wfc to zero for this iteration. (This warning will only be printed once per wavefunction) Zero norm: self consistency problem; state: 5 (l= 1, j=0.0) and the generated PP is not very well: n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 1 0 5S 1( 2.00) -2.85985 -3.28355 0.42370 2 1 5P 1( 6.00) -1.64629 -1.99138 0.34509 2 0 6S 1( 2.00) -0.26736 -0.30023 0.03286 3 2 5D 1( 1.00) -0.22479 -0.44003 0.21524 3 1 6P 1( 0.00) -0.09835 -0.09835 0.00000
this is my input file : &input title='La' zed=57. rel=1, config='[Xe] 6s2.00 5d1.00 6p0.00', iswitch=3, dft='revPBE' / &inputp lloc=1, pseudotype=3, nlcc=.true., tm=.true., file_pseudopw='La.revPBE.UPF', / 5 5D 3 2 1.00 0.00 2.00 2.20 5D 3 2 0.00 0.50 2.00 2.20 5S 1 0 2.00 0.00 2.00 2.20 5S 1 0 0.00 0.50 2.00 2.20 5P 2 1 6.00 0.00 1.90 1.90 &test configts(1)='5s2 5p6 6s2 5d1 6p0', I 'm not good at PP generation.And maybe I choose an unproper rc,so I can't get a good result for calculation.You're so kind and so experienced in solving this kind of problem,hope for your advice. ? 2011?9?4? ??9:55?GAO Zhe <flux_ray12 at 163.com>??? > Of course, since the element Xe already has 5s2 and 5p2~ you can change > parameter "config" like: '[Xe] 5d1 6s1.5 6p0.5' > -- > GAO Zhe > CMC Lab, MSE, SNU, Seoul, S.Korea > > At 2011-09-04 20:37:09,"Robin H" <robinshy at gmail.com> wrote: > > Hello everyone, I used revisedPBE to generate PWscf PP of La atom.But for > the first time I met a mistake like this > Program LD1 v.4.3.1 starts on 4Sep2011 at 19:53:36 > 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 el_config : error # 12 > wavefunction 5S found too many times > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > stopping ... > [unset]: aborting job: > application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 > since the input is like this > &input > title='La' > zed=57. > rel=1, > config='[Xe] 5s2.00 5p6.00 6s2.00 5d1.00', > iswitch=3, > dft='revPBE' > / > &inputp > lloc=1, > pseudotype=3, > nlcc=.true., > tm=.true., > file_pseudopw='La.revPBE.UPF', > / > 5 > 5D 3 2 1.00 0.00 2.20 2.20 > 5D 3 2 0.00 0.05 2.20 2.20 > 6S 1 0 2.00 0.00 2.20 2.20 > 6S 1 0 0.00 0.05 2.20 2.20 > 5P 2 1 6.00 0.00 2.20 2.00 > Is there anything wrong in my electric configuration of La? > as I changed like this : > &input > title='La' > zed=57. > rel=1, > config='[Xe] 5s2.00 5p6.00 6s1.50 5d1.00 6p0.50', > iswitch=3, > dft='revPBE' > / > &inputp > lloc=1, > pseudotype=3, > nlcc=.true., > tm=.true., > file_pseudopw='La.revPBE.UPF', > / > 5 > 5S 1 0 2.00 0.00 2.20 2.20 > 5P 2 1 6.00 0.00 2.20 2.20 > 5D 3 2 1.00 0.00 2.20 2.20 > 6S 1 0 1.50 0.00 2.20 2.20 > 6P 2 1 0.50 0.00 2.20 2.00 > the error is still exist like the fomer.what's the error suggest ?I'm > wondered that how to write the list of states following the namelist of > &inputp.I tried to find some information in the reference of PWscf to make > me clear,but this part seemed hard to understand,hope everyone who is > sophisticated at PP generation to give me some tips, I'm appreciated. > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110907/5b5ec167/attachment.htm