Dear Mohaddeseh, The r_cut s you chose seem to be too large and I think for 2S and 2P they are quite irrelevant. In fact, the problem is that still I DO_NOT understand the meaning of "nns" parameter. Thank you so much for your kind contributions. Any hints from Paolo and Andrea is highly appreciated. Bests, mahmoud
-------------------------------------------------- Mahmoud Payami Physics Group, AEOI, Tehran-Iran E-mail : mpayami at aeoi.org.ir --------------------------------------------------Dear Payami, Actually, I don't have too much experience about generating pseudo potential. However, you may change the rcut in order to generate the desired PP. E.g. you can run the code by choosing : 5 2S 1 0 2.00 0.00 5.0 5.0 2P 2 1 6.00 0.00 4.50 4.50 3S 3 0 2.00 0.00 4.50 4.50 3P 4 1 1.00 0.00 4.50 4.50 3D 5 2 0.00 -0.10 4.0 4.0 Although, they do not give any reliable results and still you also have to get rid of warning in the out file: "WARNING! Expected number of nodes: 0= 2- 1- 1, number of nodes fou nd: 1. Setting wfc to zero for this iteration. (This warning will only be printed once per wave function)" Of course, the professionals will give you more comments! Yours, Mohaddeseh University of Tehran On Fri, Nov 4, 2011 at 11:10 PM, Mahmoud Payami Shabestari <mpayami at aeoi.org.ir [mailto:mpayami at aeoi.org.ir]> wrote: Dear QE users, I am using the following input for a test pseudopotential generation: --- &input iswitch=3, rlderiv=2.1, eminld=-11.0, emaxld=2.0, deld=0.01d0, nld=5, rel=0, zed=13.0, config="[He] 2s2 2p6 3s2 3p1 3d-1" dft='LDA', / &inputp lloc=2, pseudotype=2, file_pseudopw='Al.rrkj3_plus_core.UPF', zval=11.0, / 5 2S 1 0 2.00 0.00 2.40 2.40 2P 2 1 6.00 0.00 2.40 2.40 3S 2 0 2.00 0.00 2.40 2.40 3P 3 1 1.00 0.00 2.40 2.40 3D 3 2 0.00 -0.10 2.40 2.40 --- I am not sure if I am using correct "nns" values. So, the following error message appears: ----- Computing logarithmic derivative in 2.09870 WARNING! Expected number of nodes: 1= 2- 0- 1, number of nodes found: 0. Setting wfc to zero for this iteration. (This warning will only be printed once per wavefunction) 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) %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from run_pseudo : error # 1 Errors in PS-KS equation %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... ---- Any comments is highly appreciated. Cheers, Mahmoud -------------------------------------------------- Mahmoud Payami Physics Group, AEOI, Tehran-Iran E-mail : mpayami at aeoi.org.ir [mailto:mpayami at aeoi.org.ir] -------------------------------------------------- _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org [mailto:Pw_forum at pwscf.org] http://www.democritos.it/mailman/listinfo/pw_forum [http://www.democritos.it/mailman/listinfo/pw_forum] -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111104/46ad25ae/attachment.htm
