[Pw_forum] Problem of the energy of orbital in ld1.x with
On Sep 26, 2011, at 8:30, Paolo Giannozzi wrote: > energy = 0.00 => "use energy of the bound state" > energy /=0.00 => "use specified energy for pseudization" > It is clumsy and unclear but it was done that way and now it cannot > be changed > without breaking existing data. Anyway, it is documented. > In the latter case, the pseudo-wavefunction is not used for projection: > it is not guaranteed to be a bund state Yes it is documented in atomic package related guide, but I have not understand it clearly until you explain this. Thanks very much for your patience guidance. Best regards, Wu --- F, Wu College of Chemistry and Molecular Engineering Peking University --
[Pw_forum] Problem of the energy of orbital in ld1.x with
On Sep 26, 2011, at 1:23 , WF wrote: > regardless what the 5P energy in ld1.x input file is (...), no 5P > orbital is > found in PDOS calculation, which only appear when 5P energy is set > to 0.00 . energy = 0.00 => "use energy of the bound state" energy /=0.00 => "use specified energy for pseudization" It is clumsy and unclear but it was done that way and now it cannot be changed without breaking existing data. Anyway, it is documented. In the latter case, the pseudo-wavefunction is not used for projection: it is not guaranteed to be a bund state P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Problem of the energy of orbital in ld1.x with
Thanks for your advices. How can I get bound 5P states ? In my opinion a state has energy lower than 0 is bound, but regardless what the 5P energy in ld1.x input file is ( I test the range from -0.1 to 1.50 ), no 5P orbital is found in PDOS calculation, which only appear when 5P energy is set to 0.00 . On Sep 25, 2011, at 18:31:16, Paolo Giannozzi wrote: >> my problem here is [...] how to show 5P in later PDOS calculation >> >you need atomic wavefunctions for a bound 5P state in the pseudopotential file > >P. >--- >Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 --- F, Wu College of Chemistry and Molecular Engineering Peking University --
[Pw_forum] Problem of the energy of orbital in ld1.x with PDOS
On Sep 25, 2011, at 4:58 , WF wrote: > my problem here is [...] how to show 5P in later PDOS calculation > you need atomic wavefunctions for a bound 5P state in the pseudopotential file P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Problem of the energy of orbital in ld1.x with PDOS
The FHI file seems doesn't contain all information necessary and hard to convert. However, my problem here is not about the quality of the PP, but how to show 5P in later PDOS calculation. Currently PDOS of Ru metal with PP that energy of 5P is not 0.00 will give result that the PDOS of 5P does not exists. On 24 Sep, 2011 ,at 19:56:20, GAO Zhe wrote: >Even though I cannot give you any suggestion to generate a better NCPP for Ru, you can try to convert a fhi NCPP to UPF by upftools/fhi2upf.x. Here: http://www.sas.upenn.edu/rappegroup/htdocs/Research/psp_gga.html#Ru3, you can find both of the fhi file and parameters. > > >-- >GAO Zhe >CMC Lab, MSE, SNU, Seoul, S.Korea > > > > >At 2011-09-24 17:45:49,WF wrote: >>Hello everyone, >> I recently do a vc-relax calculation of Ru metal of PBE >>norm-conserving PP. >> >>The PP input is like this, which is slightly modified from that in >>atomic_doc: >>-- >> >> title='Ru', >> zed=44.0, >> rel=1, >> config='[Kr] 4d6.0 5s2.0 5p0', >> iswitch=3, >> dft='pbe' >> / >> >> pseudotype=2, >> file_pseudopw='Ru.pbe-rrkjnc.UPF', >> author='TM', >> lloc=0, >> nlcc=.true., >> rcore = 0.9, >> / >>3 >>5P 2 1 0.00 -0.099963 2.40 2.40 0.0 4D 3 2 6.00 0.00 1.90 >>2.40 0.0 5S 1 0 2.00 0.00 2.30 2.40 0.0 >>--- >>--- >> >>If the 5P energy is set to 0.00 ( which means energy of all-electron >>calculation ), the a axis of result is identical to that when the >>energy is set to -0.09963 ( the all electron result copied from ld1.x output ). >>However, in .UPF file, 2 wavefunctions and 3 projectors are generated >>if the energy is 0.00, all of 4D, 5S and 5P will appear in PDOS ( by >>projwfc.x ), but only 2 projectors are obtained otherwise and 5P will >>not appear in further PDOS calculation. I don't know how to make PDOS >>of all of 4D, 5S and 5P if the energy is not 0.00. Can anyone give some advices ? Thanks. >> >>Best regards, >> >>Wu F >> >>--- >>F, Wu >>College of Chemistry and Molecular Engineering Peking University >>-- >> > --- F, Wu College of Chemistry and Molecular Engineering Peking University -- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110925/647781e1/attachment.htm
[Pw_forum] Problem of the energy of orbital in ld1.x with PDOS
Even though I cannot give you any suggestion to generate a better NCPP for Ru, you can try to convert a fhi NCPP to UPF by upftools/fhi2upf.x. Here: http://www.sas.upenn.edu/rappegroup/htdocs/Research/psp_gga.html#Ru3, you can find both of the fhi file and parameters. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-09-24 17:45:49,WF wrote: >Hello everyone, > I recently do a vc-relax calculation of Ru metal of PBE >norm-conserving PP. > >The PP input is like this, which is slightly modified from that in >atomic_doc: >-- > > title='Ru', > zed=44.0, > rel=1, > config='[Kr] 4d6.0 5s2.0 5p0', > iswitch=3, > dft='pbe' > / > > pseudotype=2, > file_pseudopw='Ru.pbe-rrkjnc.UPF', > author='TM', > lloc=0, > nlcc=.true., > rcore = 0.9, > / >3 >5P 2 1 0.00 -0.099963 2.40 2.40 0.0 >4D 3 2 6.00 0.00 1.90 2.40 0.0 >5S 1 0 2.00 0.00 2.30 2.40 0.0 >-- > >If the 5P energy is set to 0.00 ( which means energy of all-electron >calculation ), the a axis of result is identical to that when the energy is >set to -0.09963 ( the all electron result copied from ld1.x output ). >However, in .UPF file, 2 wavefunctions and 3 projectors are generated if the >energy is 0.00, all of 4D, 5S and 5P will appear in PDOS ( by projwfc.x ), >but only 2 projectors are obtained otherwise and 5P will not appear in >further PDOS calculation. I don't know how to make PDOS of all of 4D, 5S and >5P if the energy is not 0.00. Can anyone give some advices ? Thanks. > >Best regards, > >Wu F > >--- >F, Wu >College of Chemistry and Molecular Engineering >Peking University >-- > >___ >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/20110924/75069ebf/attachment.htm
[Pw_forum] Problem of the energy of orbital in ld1.x with PDOS
Hello everyone, I recently do a vc-relax calculation of Ru metal of PBE norm-conserving PP. The PP input is like this, which is slightly modified from that in atomic_doc: -- title='Ru', zed=44.0, rel=1, config='[Kr] 4d6.0 5s2.0 5p0', iswitch=3, dft='pbe' / pseudotype=2, file_pseudopw='Ru.pbe-rrkjnc.UPF', author='TM', lloc=0, nlcc=.true., rcore = 0.9, / 3 5P 2 1 0.00 -0.099963 2.40 2.40 0.0 4D 3 2 6.00 0.00 1.90 2.40 0.0 5S 1 0 2.00 0.00 2.30 2.40 0.0 -- If the 5P energy is set to 0.00 ( which means energy of all-electron calculation ), the a axis of result is identical to that when the energy is set to -0.09963 ( the all electron result copied from ld1.x output ). However, in .UPF file, 2 wavefunctions and 3 projectors are generated if the energy is 0.00, all of 4D, 5S and 5P will appear in PDOS ( by projwfc.x ), but only 2 projectors are obtained otherwise and 5P will not appear in further PDOS calculation. I don't know how to make PDOS of all of 4D, 5S and 5P if the energy is not 0.00. Can anyone give some advices ? Thanks. Best regards, Wu F --- F, Wu College of Chemistry and Molecular Engineering Peking University --
