[Wien] R0 for atom 1 Z=92.00 too big ....(New Version of Wien2k) Old Version works

[Ghosh SUDDHASATTWA]

Dear Wien2k users, Prof. Marks, Prof Blaha and Prof. Gerhard 

I recently installed the new version of Wien2k (April 2011) in our cluster
and the following error came during lstart from w2web (though it has been
discussed before, I could not trace out the solution in the mailing
list..Sorry !!!) 

Warning R0 for atom 1 Z=92.00 too big 

Warning R0 for atom -2 Z=50.00 too big 

 

However, the version (October 2010) which I separately installed before does
not give the problem. 

May I kindly ask for suggestions to solve the problem. The OPTIONS file for
the old version (which did not give the problem) is as given 

 

 

current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback

current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback

current:LDFLAGS:$(FOPT) -L/opt/intel/mkl/10.0.3.020/lib/em64t -lpthread

current:DPARALLEL:'-DParallel'

current:R_LIBS:-lmkl_lapack64 -lmkl_em64t -lguide -lvml -pthread

current:RP_LIBS:-lmkl_core -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_em64t
-lgui

de -lvml -lmkl_scalapack -lmkl_blacs_intelmpi_lp64 -lmkl_lapack64 -lpblas
-lredi

st -ltools -lfblacs -lblacs -lmpi -L /opt/fftw-2.1.5/lib/ -lfftw_mpi -lfftw

current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_

 

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