[Pw_forum] Problem of the energy of orbital in ld1.x with PDOS

[WF]

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 <windbellklbh at gmail.com> 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:

>>--------------------------------------------------------------

>>&input

>>   title='Ru',

>>   zed=44.0,

>>   rel=1,

>>   config='[Kr] 4d6.0 5s2.0 5p0',

>>   iswitch=3,

>>   dft='pbe'

>> /

>> &inputp

>>   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

----------------------------------------------------------

 

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