Dear All Hi!
I am trying to make a full relativistic psudopotential for Bismuth by Atomic code. As far as i know there is no full relativistic psudopotential in the quantum esspresso website for Bismuth. All electron calculations was successful but I got an error from atomic : *Error in routine ld1_setup (4):* * mismatched all-electron/pseudo occupations* Here is my input file for ld1.x. I appreciate if you can help me to find a solution. Best Regards /Meysam *&INPUT* *title= 'Bismuth full relativistic'* *zed= 83,* *iswitch=1,* *rel=2,* *dft='PBE',* *config='[Xe] 5d10 5f14. 6s2 6p3'* *rlderiv=2.90, eminld=-2.0, emaxld=2.3, deld=0.01, nld=5,* *iswitch=3* */* *&inputp* *pseudotype=2, nlcc=.true., lloc=1,* *file_pseudopw='Bi.pbe-fr-rrkj.UPF'* */* *7* *5D 3 2 0.00 -0.0 1.88 1.88 1.5* *5D 3 2 4.00 0.0 1.88 1.88 1.5* *5D 3 2 0.00 -0.0 1.88 1.88 2.5* *5D 3 2 6.00 0.0 1.88 1.88 2.5* *6S 1 0 2.00 0.0 1.79 1.79 0.5* *6P 2 1 0.00 -0.0 2.3 2.3 0.5* *6P 2 1 3.00 0.0 2.3 2.3 1.5*
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