[Pw_forum] generate pseudopotential
Hi Dear all I want to generate PBE Norm-conserving pseudopotential for Boron and Nitrogen. Can any body give me input file? Thanks a lot Bani Adam Faculty of Science Egypt
[Pw_forum] Generate pseudopotential for Sb
Replying to message "Re: [Pw_forum] Generate pseudopotential for Sb" from Vo, Trinh (388C) (03/03/10): > Here are the commands that I used (I don't know if I used the wrong > files): Ok, now I understand (I had used the input keywords file_wfc??gen to save the wavefunctions to specific files). I have attached a plot of the wavefunctions, the labels for the various functions pretty much explain everything. You have two all-electron 4D function: one with j=1.5 and one with j=2.5. From these you generate 2 pseudo wavefunction, which match them perfectly (see picture). Then you generate 2 more all-electron wavefunction (actually scattering states), one for each value of j, at a certain reference energy (-.20Ry): these two wavefunctions are not saved to file (the yare saved in file_wfcaegen, if you instruct ld1 to do so). From these two all-electron wavefunctions you generate two more pseudo waveufnction, which of course they do match, but you are not able to see it because they are not saved in the ld1.wfc file. cheers -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/ -- next part -- A non-text attachment was scrubbed... Name: camarche.ps Type: application/postscript Size: 21050 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100304/f97b4813/attachment-0001.ps
[Pw_forum] Generate pseudopotential for Sb
Thank you very much! I saved all the files as you said, and I could reproduce your figure. :-). Trinh On 3/3/10 3:55 PM, "Lorenzo Paulatto" wrote: > Replying to message "Re: [Pw_forum] Generate pseudopotential for Sb" from > Vo, Trinh (388C) (03/03/10): >> Here are the commands that I used (I don't know if I used the wrong >> files): > > Ok, now I understand (I had used the input keywords file_wfc??gen to save > the wavefunctions to specific files). > > I have attached a plot of the wavefunctions, the labels for the various > functions pretty much explain everything. You have two all-electron 4D > function: one with j=1.5 and one with j=2.5. From these you generate 2 > pseudo wavefunction, which match them perfectly (see picture). > > Then you generate 2 more all-electron wavefunction (actually scattering > states), one for each value of j, at a certain reference energy (-.20Ry): > these two wavefunctions are not saved to file (the yare saved in > file_wfcaegen, if you instruct ld1 to do so). From these two all-electron > wavefunctions you generate two more pseudo waveufnction, which of course > they do match, but you are not able to see it because they are not saved > in the ld1.wfc file. > > cheers >
[Pw_forum] Generate pseudopotential for Sb
Replying to message "Re: [Pw_forum] Generate pseudopotential for Sb" from Vo, Trinh (388C) (03/03/10): > I did not see they coincide at r>rcut (rcut=0.8 au) for the 4d wfc. > Attached is my plot. Did you have different plot. I use QE 4.1.2. Are you sure you ploted the right couple? Maybe you are comparing the US wavefunction at an energy/j with the AE at another energy/j. To be sure, I would have to check the command you have used to generate the plot, more than the plot itself. cheers -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
[Pw_forum] Generate pseudopotential for Sb
Here are the commands that I used (I don't know if I used the wrong files): plot [0:6] "ld1ps.wfc" u 1:3 w l lw 2 replot "ld1ps.wfc" u 1:4 w l lw 2 replot "ld1ps.wfc" u 1:8 w l lw 2 replot "ld1ps.wfc" u 1:9 w l lw 2 Or replot "ld1.wfc" u 1:(-$7) w l lw 2 replot "ld1.wfc" u 1:(-$8) w l lw 2 Thank you, Trinh On 3/3/10 12:22 PM, "Lorenzo Paulatto" wrote: > Replying to message "Re: [Pw_forum] Generate pseudopotential for Sb" from > Vo, Trinh (388C) (03/03/10): >> I did not see they coincide at r>rcut (rcut=0.8 au) for the 4d wfc. >> Attached is my plot. Did you have different plot. I use QE 4.1.2. > > Are you sure you ploted the right couple? Maybe you are comparing the US > wavefunction at an energy/j with the AE at another energy/j. To be sure, I > would have to check the command you have used to generate the plot, more > than the plot itself. > > cheers >
[Pw_forum] Generate pseudopotential for Sb
Dear Lorenzo, I did not see they coincide at r>rcut (rcut=0.8 au) for the 4d wfc. Attached is my plot. Did you have different plot. I use QE 4.1.2. Thanks, Trinh On 3/3/10 2:19 AM, "Lorenzo Paulatto" wrote: > On Tue, 02 Mar 2010 21:52:02 +0100, Vo, Trinh (388C) > wrote: > I used ld1.x to generate PP for Sb. I have problem with the 4d wfc. > > When I plot the pseudized wfc and the all-electron wfc do not coincide > > even though I try to change Rcut. I am not if I made any mistake in the > > input.I tried both TM and RRKJ, but I could not fix the problem. I > > appreciate if you could help me on this. Below is my input: Dear Trinh, of > course they do not coincide: they are called "pseudo" for a reason. The > coincide only outside the ultra-soft cutoff radius. I've checked them with > gnuplot and this is actually the case: everything is working > well. cheers P.S. > author='abc? The closing ' above is not an > apostrophe, but one of those inverted apostrophes that msword puts in > document (it caused my ld1.x to crash). -- Lorenzo Paulatto *** Note: my > affiliation has changed! please send future correspondence to: > *** post-doc @ IMPMC/UPMC - Universit? Paris > 6 phone: +33 (0)1 44 27 74 89 www: > http://www-int.impmc.upmc.fr/~paulatto/ previously: phd student @ SISSA & > DEMOCRITOS (Trieste) phone: +39 040 3787 511 www: > http://people.sissa.it/~paulatto/ > ___ Pw_forum mailing > list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- A non-text attachment was scrubbed... Name: gnuplot.ps Type: application/octet-stream Size: 31704 bytes Desc: gnuplot.ps Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100303/489a6d27/attachment-0001.obj
[Pw_forum] Generate pseudopotential for Sb
On Tue, 02 Mar 2010 21:52:02 +0100, Vo, Trinh (388C) wrote: > I used ld1.x to generate PP for Sb. I have problem with the 4d wfc. > When I plot the pseudized wfc and the all-electron wfc do not coincide > even though I try to change Rcut. I am not if I made any mistake in the > input.I tried both TM and RRKJ, but I could not fix the problem. I > appreciate if you could help me on this. Below is my input: Dear Trinh, of course they do not coincide: they are called "pseudo" for a reason. The coincide only outside the ultra-soft cutoff radius. I've checked them with gnuplot and this is actually the case: everything is working well. cheers P.S. > author='abc? The closing ' above is not an apostrophe, but one of those inverted apostrophes that msword puts in document (it caused my ld1.x to crash). -- Lorenzo Paulatto *** Note: my affiliation has changed! please send future correspondence to: *** post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously: phd student @ SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 www: http://people.sissa.it/~paulatto/
[Pw_forum] Generate pseudopotential for Sb
Dear PWSCF Users, I used ld1.x to generate PP for Sb. I have problem with the 4d wfc. When I plot the pseudized wfc and the all-electron wfc do not coincide even though I try to change Rcut. I am not if I made any mistake in the input.I tried both TM and RRKJ, but I could not fix the problem. I appreciate if you could help me on this. Below is my input: &input title='Sb' zed=51. rel=2, rlderiv=2.2, eminld=-14.0, emaxld=8.0, deld=0.01d0, nld=4, config='[Kr] 4d10.0 5s2.0 5p3.0 5d-2.0' iswitch=3, dft='PBE' / &inputp lloc=0, pseudotype=2, file_pseudopw='Sb.rel-pbe-rrkj.UPF', nlcc = .true. ! tm = .true. ! rcore = 0.7 author='abc? / 9 5P 2 1 2.00 0.00 2.70 2.70 0.50 5P 2 1 1.00 0.00 2.70 2.70 1.50 4D 3 2 4.00 0.00 0.80 0.80 1.50 4D 3 2 0.00 -0.20 0.80 0.80 1.50 4D 3 2 6.00 0.00 0.80 0.80 2.50 4D 3 2 0.00 -0.20 0.80 0.80 2.50 5D 3 2 -2.00 0.20 2.70 2.70 1.50 5D 3 2 -2.00 0.20 2.70 2.70 2.50 5S 1 0 2.00 0.00 1.90 1.90 0.50 Best, Trinh Vo JPL/CalTech -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100302/6eda86d0/attachment.htm
