[Pw_forum] HSE error

[Gabriele Sclauzero]

Dear Ali,

   which version of QE are you using? You should always specify it  
when posting this kind of problems.

Il giorno 06/giu/10, alle ore 15:14, kazempoor at ph.iut.ac.ir ha scritto:

>
> Dear all
> I used HSE functional for a single charged supercell  and  at the  
> begining I got this error, but the calculation for doubly charged  
> suercell is safe. Why does this happen?
> --------------------------------------------
>
> from  read_namelists  : error #        88
>      reading namelist system
> ---------------------------------------------
>
> my input is in following:
>
>
> &control
>    calculation = 'relax'
>    restart_mode='from_scratch'
>    prefix='hseo+'
>    verbosity='high'
>    pseudo_dir = './'
>    outdir='/ptmp/kazempou/scratch/'
> /
> &system
>    ibrav=  6 , celldm(1) =17.34,celldm(3)=0.965,  nat= 71, ntyp=  
> 2,tot_charge=1,nelec=569,
>    ecutwfc =45.0,ecutrho=180,occupations='fixed',   
> degauss=0.0,nspin=2,nelup=285,neldw=284,input_dft='hse', nqx1 =1,  
> nqx2 =1 , nqx3 = 1,nbnd=320,

I know that in version 4.2 the nelec flag has been disabled, since it  
was redundant (you only need the pseudopotentials, which define the  
total number of valence electrons, and the total charge, as given in  
tot_charge). Please pay also attention at the nelup and neldw flags, I  
think they are also obsolete in v4.2. You should use tot_magnetization  
or multiplicity instead.
BTW, how was the input for the doubly charged cell? Assuming that you  
are using QE-4.2, if you have specified nelec or nelup or neldw, the  
program should have stopped with the same error message.

As a general remark, when you see such kind of errors (error while  
reading namelist) it means (with 99.9% probability) that there is a  
mistake in your input file, so you should check it again and have a  
look at the input file descriptions in the Doc/ folder.


Regards,

GS



§ Gabriele Sclauzero, EPFL SB ITP CSEA
    PH H2 462, Station 3, CH-1015 Lausanne

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