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

[Ghosh SUDDHASATTWA]

Dear Users, 

Sorry I did not put the OPTIONS file for the new installation of WIEN2k
(April 2011 version) where I get the problem during x lstart 

 

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:$(FOPT) -L$(MKLROOT)/lib/intel64 -pthread

current:DPARALLEL:'-DParallel'

current:R_LIBS:-lmkl_scalapack_lp64 -Wl,--start-group -lmkl_intel_lp64
-lmkl_int

el_thread -lmkl_core -lmkl_blacs_intelmpi_lp64 -Wl,--end-group -openmp
-lpthread

current:RP_LIBS:-L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64
-Wl,--start-group

-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_intelmpi_lp64
-Wl,--e

nd-group -openmp -lpthread -L/opt/englibs/fftw-2.1.5/lib -lfftw_mpi -lfftw
$(R_L

IBS)

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

 

  _____  

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Ghosh
SUDDHASATTWA
Sent: Saturday, July 23, 2011 11:14 AM
To: 'A Mailing list for WIEN2k users'
Subject: [Wien] R0 for atom 1 Z=92.00 too big ....(New Version of Wien2k)Old
Version works

 

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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