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. ? 2011?7?23? ??11:29?GAO Zhe <flux_ray12 at 163.com>???
> 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 > > > > > > _______________________________________________ > 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/20110803/b06b30cf/attachment.htm
