[Wien] wien - minimization/lapw2

[Peter Blaha]

There could be many reasons.

Try another FERMI method (TEMP or GAUSS) for some iterations.

Are you sure you do have enough eigenvalues ? eventually you may have to
increase  EMAX in case.in1

Did the current scf cycle diverge ? (grep :DIS case.scf)

With you cuttoff of -9 Ry do you find   "eigenvalues below" in any *scf* file ?

Please note: In order to save time use:

 	min -j "run -I -ec .0001 -fc 8"

and it is also clear that your minimization works with this convergence only as
long as your forces are big (>15 mRy/bohr)

 
> I am still working on minimizing my forces and came up with the
> following message
> 
> 'FERMI' - EFERMI OUT OF ENERGY RANGE
> 'FERMI' - STOP IN EFI
> 'FERMI' - ENERGY OF LOWER BOUND                 :   0.85101
> 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   :  78.40278
> 'FERMI' - ENERGY OF UPPER BOUND                 :   0.85101
> 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   :  78.42361
> 'FERMI' - ADD   78.42361
> 'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0000.000
> 'FERMI' - NOS **************************************************
> 
> 
> 
> this appeared after in my fourth cycle of minimization (using all
> defaults).  
> 
> 
> what i have done up to this point is, 
> 	initialize (changing TOT to FOR in case.in2_st)
> 	min -j "run -ec .0001 -fc 8"
> 
> some other parameters that i have thrown in:  Cutoff: -9Ry (lowest
> possible ... i've tried), RmtKmax=4.5-6, use FOR (as stated above),
> Kpts=9 & 12, Gmax/Gmin checked out ok
> 
> 
> thanks,
> Travis
> 
> 
> 
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> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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