[Wien] Warning in LAPW2

[Roberto Iglesias]

Thank you Peter!

I did as you said and switched the Fermi method from TETRA to TEMP and now everything looks fine.

Roberto

Peter Blaha wrote:
> If it happens frequently, change kmesh or FERMI-method (TETRA/TEMP/GAUSS).
> You can simply continue.
> 
>> Can anybody tell me what this means?
>>
>> WARNING: EF not accurate, new emin,emax,NE-min,NE-max
>>
>> appearing in lapw2 after several "normal" iterations? In fact, it comes with some numbers, as
>>
>>   0.683338142775920        237.999715434336        238.001716725063
>>   lapw2 -up   (04:30:00)  WARNING: EF not accurate, new emin,emax,NE-min,NE-max  0.683338132929384
>>
>> I'm doing a structural relaxation, trying to converge all three charge, energy and forces. The problem seems 
>> to be the energy which is oscillating in the latest scf cycles. Should I stop the calculation and change 
>> emin,emax,NE-min and NE-max as the message says? Starting from scratch or not?
>>
>> Any help would be greatly appreciated.
>>
>> Roberto
>>
>>
>> -- 
>> ------------------------------------------
>> Roberto Iglesias
>> High Temperature Materials Project
>> Laboratory for Materials Behaviour
>> Nuclear Energy and Safety Department
>> OHLD/013
>> PAUL SCHERRER INSTITUT
>> CH-5232 Villigen PSI
>> phone: +41 (0)56 310 54 81
>> fax:   +41 (0)56 310 35 65
>> e-mail: roberto.iglesias at psi.ch
>> Internet: www.psi.ch
>> -----------------------------------------
>>
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> 
> 
>                                       P.Blaha
> --------------------------------------------------------------------------
> 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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