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