Dear all, I tried to generated a ELF plot using pp.x and have got the ELF plot. However, I noticed that the output of the pp.x run contains the following information: ----------------------------------- Message from routine do_elf: elf + US not fully implemented -----------------------------------
The message itself is pretty obvious. What confused me is that a *.elf file and a Gaussian cube file were generated anyway. And when I checked the ELF plot, it seems to be reasonable in terms of the physics of system. So, my question is which part of the "elf+US" is not fully implemented. Also, is the ELF result not "usable" at all since I did use US pseudo potentials in my calculation. BTW, I tried pwscf v3.0 and v4.0 -- both gave the above message in the pp.x output. Thanks in advance for your help! -- -Peter ******************************************** Peter Winey, Ph.D., DuPont peterwiney at gmail.com ******************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080720/afa7a7c4/attachment.htm
