[Pw_forum] problem in generating pseudopotential
陶鹏
ptao10b at imr.ac.cn
Sat Mar 31 04:59:01 CEST 2012
Sorry, I've pasted the wrong output file. and I think I should give the result when r>rcut:
#########################################################
I did the test again:
# r 5P 5S 4D 5P 5S 4D
7.115890 0.301985 0.126980 0.048473 0.295021 0.133672 0.041913
7.205397 0.295900 0.121607 0.046243 0.288790 0.127850 0.039868
7.296030 0.289791 0.116371 0.044088 0.282546 0.122185 0.037898
7.387803 0.283664 0.111274 0.042007 0.276295 0.116679 0.036002
7.480730 0.277525 0.106318 0.039998 0.270042 0.111333 0.034177
7.574826 0.271380 0.101502 0.038061 0.263794 0.106147 0.032422
7.670106 0.265234 0.096827 0.036194 0.257555 0.101120 0.030736
7.766584 0.259093 0.092293 0.034396 0.251333 0.096253 0.029117
You could find that the pseudowfc in the test and and the all-electron wfc are not overlapped.
##########################################################
And this is the pseudo-generation wfc:
# r 5S 4D 5S 4D
7.115890 0.133672 0.041913 0.133672 0.041913
7.205397 0.127850 0.039868 0.127850 0.039868
7.296030 0.122185 0.037898 0.122185 0.037898
7.387803 0.116679 0.036002 0.116679 0.036002
7.480730 0.111333 0.034177 0.111333 0.034177
7.574826 0.106147 0.032422 0.106147 0.032422
7.670106 0.101120 0.030736 0.101120 0.030736
7.766584 0.096253 0.029117 0.096253 0.029117
And you can see the consistence of pseudo and the real wfc in pseudo generation
##########################################################
> -----原始邮件-----
> 发件人: "陶鹏" <ptao10b at imr.ac.cn>
> 发送时间: 2012年3月31日 星期六
> 收件人: pw_forum <pw_forum at pwscf.org>
> 抄送:
> 主题: problem in generating pseudopotential
>
> Dear all,
>
> I'm trying to generate an LDA pseudopotential for Mo, but the generating and testing results are not the same. Here are the input and output files:
> ########################################################
> pseudo generation:
> &input
> title='Mo',
> prefix='mo',
> iswitch=3,
> rlderiv=3.0,
> eminld=-1.0,
> emaxld=0.7,
> deld=0.01d0,
> nld=3,
> zed=42.0,
> config="[Kr] 4d5 5s1 5p0"
> dft='LDA',
> /
> &inputp
> lloc=1,
> pseudotype=1,
> file_pseudopw='Mo.tp_rrkj.UPF',
> nlcc=.true.,
> file_core='corecharge'
> /
> 3
> 4D 3 2 5.00 0.00 2.50 2.50
> 5S 1 0 1.00 0.00 4.00 4.00
> 5P 2 1 0.00 -0.10 6.00 6.00
> ########################################################
> pseudo test:
> &input
> title='Mo',
> prefix='mo'
> iswitch=2,
> zed=42.0,
> config="[Kr] 4d5 5s1 5p0"
> dft='LDA',
> /
> &test
> file_pseudo='Mo.tp_rrkj.UPF',
> nconf=1,
> configts(1)='4d5 5s1 5p0'
> /
> ##########################################################
> the wfc output file of pseudo generation(mops.wfc):
> # r 5S 4D 5S 4D
> 2.013411 0.439711 0.639837 0.428222 0.627268
> 2.038737 0.447239 0.631527 0.438662 0.620807
> 2.064381 0.454716 0.623245 0.448804 0.614230
> 2.090348 0.462131 0.615006 0.458639 0.607545
> 2.116641 0.469472 0.606823 0.468161 0.600756
> 2.143265 0.476726 0.598704 0.477361 0.593870
> 2.170224 0.483879 0.590655 0.486233 0.586894
> 2.197522 0.490919 0.582680 0.494770 0.579832
> 2.225163 0.497831 0.574779 0.502967 0.572691
> 2.253153 0.504602 0.566947 0.510819 0.565477
> 2.281494 0.511218 0.559180 0.518320 0.558195
> 2.310191 0.517664 0.551469 0.525466 0.550850
> #############################################################
> the wfc output file of pseudo test(mops1.wfc)
> # r 5P 5S 4D 3D 4P 4S 3P
> 2.013411 -0.184466 0.428222 -0.627268 0.005179 0.421340 -0.297669 -0.001341
> 2.038737 -0.193140 0.438662 -0.620807 0.004681 0.407008 -0.284270 -0.001176
> 2.064381 -0.201764 0.448804 -0.614230 0.004225 0.392895 -0.271244 -0.001031
> 2.090348 -0.210334 0.458639 -0.607545 0.003808 0.379010 -0.258594 -0.000901
> 2.116641 -0.218843 0.468161 -0.600756 0.003428 0.365364 -0.246323 -0.000787
> 2.143265 -0.227287 0.477361 -0.593870 0.003081 0.351965 -0.234432 -0.000685
> 2.170224 -0.235658 0.486233 -0.586894 0.002766 0.338821 -0.222922 -0.000596
> 2.197522 -0.243952 0.494770 -0.579832 0.002479 0.325938 -0.211791 -0.000517
> 2.225163 -0.252163 0.502967 -0.572691 0.002219 0.313325 -0.201039 -0.000448
> 2.253153 -0.260286 0.510819 -0.565477 0.001984 0.300986 -0.190663 -0.000388
> 2.281494 -0.268316 0.518320 -0.558195 0.001771 0.288926 -0.180661 -0.000335
> 2.310191 -0.276248 0.525466 -0.550850 0.001578 0.277151 -0.171030 -0.000288
> #############################################################
>
> As you can see, the wfc in the two output files are not the same at all, and this leads to the case that the pseudowfc in the test and and the all-electron wfc are not overlapped when r>rcut.
>
>
> Could any nice guy tell me where the mistake is? I'm so confused now. Thank you very much!
>
> Warmest regards,
>
> Plato Tao
>
>
> --
> -------------------------------------------------------------------
> PH.D. candidate Peng Tao
> Magnetism and Magnetic Materials Division
> National Laboratory for Material Science
> Institute of Metal Research, Chinese Academy of Sciences
> Phone +86-024-83978751
> -------------------------------------------------------------------
>
>
>
--
-------------------------------------------------------------------
PH.D. candidate Peng Tao
Magnetism and Magnetic Materials Division
National Laboratory for Material Science
Institute of Metal Research, Chinese Academy of Sciences
Phone +86-024-83978751
-------------------------------------------------------------------
More information about the users
mailing list