[Wien] SCF cycle - mixer not executing

andrew tan andtan91 at gmail.com
Tue Jun 11 20:57:53 CEST 2013


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 . 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.


 Hopefully someone has resolved this problem. Thank you.
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