Dear all, I have been generating PAW pesudopotential for high Z element "U", but something goes wrong.
I have no idea about how to set the two parameters "rcut" and "rcutus" for "7S", "6D" and "5F". Can anybody give me a little help? Thanks a lot! My input file reads: -------------------------------------------------------------------------------------- &input title='U q', zed=92., rel=1, config='[Rn] 7s2.0 6d1.0 5f3.0' , iswitch=3, dft='PBE' , / &inputp lpaw=.true., pseudotype=3, file_pseudopw='U.pbe-sdf-paw.UPF', author='WSZ', lloc=-1, rcloc=1.8, which_augfun='BESSEL' !'PSQ', rmatch_augfun_nc=.true., !nlcc=.true., !new_core_ps=.true., rcore=2.8, tm=.true. lgipaw_reconstruction=.true. use_paw_as_gipaw=.true. ! !nls nns lls ocs ener rcut rcutus jjs / 3 7S 1 0 2.00 0.000 3.5000 4.5000 0.0 6D 3 2 1.00 0.000 2.5000 3.5000 0.0 5F 4 3 3.00 0.000 1.5000 2.0000 0.0 -------------------------------------------------------------------------------------- And part of errors in output is: -------------------------------------------------------------------------------------- ...... ------------------------ End of All-electron run ------------------------ Warning: n=1, l=0 expected 0 nodes, found 1 Setting wfc to zero for this iteration (This warning will only be printed once per wavefunction) Zero norm: self consistency problem; state: 1 (l= 0, j=0.0) Zero norm: self consistency problem; state: 1 (l= 0, j=0.0) Zero norm: self consistency problem; state: 1 (l= 0, j=0.0) Warning: n=3, l=2 expected 0 nodes, found 2 Setting wfc to zero for this iteration (This warning will only be printed once per wavefunction) Zero norm: self consistency problem; state: 2 (l= 2, j=0.0) Warning: n=4, l=3 expected 0 nodes, found 1 Setting wfc to zero for this iteration (This warning will only be printed once per wavefunction) Zero norm: self consistency problem; state: 3 (l= 3, j=0.0) Zero norm: self consistency problem; state: 1 (l= 0, j=0.0) Zero norm: self consistency problem; state: 2 (l= 2, j=0.0) Zero norm: self consistency problem; state: 3 (l= 3, j=0.0) Zero norm: self consistency problem; state: 1 (l= 0, j=0.0) Zero norm: self consistency problem; state: 2 (l= 2, j=0.0) Zero norm: self consistency problem; state: 3 (l= 3, j=0.0) Zero norm: self consistency problem; state: 1 (l= 0, j=0.0) Zero norm: self consistency problem; state: 2 (l= 2, j=0.0) Zero norm: self consistency problem; state: 3 (l= 3, j=0.0) Zero norm: self consistency problem; state: 1 (l= 0, j=0.0) Zero norm: self consistency problem; state: 2 (l= 2, j=0.0) Zero norm: self consistency problem; state: 3 (l= 3, j=0.0) %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine run_pseudo (1): Errors in PS-KS equation %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. -------------------------------------------------------------------------- -------------------------------------------------------------------------------------- Wenshuai Zhang Department of Modern Physics, University of Science and Technology of China > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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