[Wien] Error in SCF run

[Peter Blaha]

The error says:

/home/user/Desktop/Wien2k/mixer: Command not found.

Now got your $WIENROOT and do an ls -als mixer

and see if you have the program mixer ???

If not, something happened during installation.

cd SRC_mixer

more compile.msg         and search for any problem.

PS: Are you using gfortran and -llapack_lapw ?? Then some 
lapack-routines are missing as discussed previously in the mailing list.

PPS: For the new release I tested gfortran + blas_lapw versus 
ifort+mkl:    in lapw1c:  16 min vs. 1h 5 min
So instead of investing into a new computer, invest into ifort+mkl,
or you are running 4 times slower than necessary.


-----------------------------
Hello all, I am a new Wien2k user and I'm having some problems with 
running the SCF cycle for TiC (I am following the user guide for this 
calculation.) I am running version 11.1 on Ubuntu 12.04 LTS compiling 
with gfortran. Checking the STDOUT I have the following:

hup: Command not found.

STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW2 END
STOP  CORE  END
STOP DSTART ENDS
/home/user/Desktop/Wien2k/mixer: Command not found.

 >   stop error

I've checked the error files and they are all empty and it seems that 
mixer doesn't generate any output files (.error, .scfm, .outputm). When 
I look at the final .scf file it says that only one iteration was run.


Other flags I've found are when checking TiC.clmval, TiC.clmsum, 
TiC.energy, TiC.output1, TiC.output2 and TiC.scf (I've attached all 
below). The output, scf and energy files contain constant energies which 
are not consistent with the example files for TiC. I'm not sure if this 
is because the cycle is not reiterating because of mixer or is failing 
because of lapw1 or if the problem is elsewhere. Any help is appreciated.



-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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