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
--
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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
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