[Pw_forum] GIPAW problems

[Gabriele Sclauzero]

Hello,

Il giorno 06/set/2012, alle ore 10.51, Prasenjit Ghosh ha scritto:
> Dear Zibi,
> 
> I am not sure about that. I checked the documentation of QE 5.0 (INPUT_PW.txt).....it says that now one can perform calculations with occupations='fixed' for more than one k-point, however, you need to set nbnd.

Are you speaking about "fixed" occupations, or rather of occupations "from_input"? They are not the same option.
In the first case the occupations are chosen by the code, in the second you have to supply them in the input file. 
Also, in the first case there is no need to specify nbnd, unless you want to change the default (nelec/2 for spin unpolarized calculations).
The restriction to the Gamma point  does not apply to the first case.
From a quick glance to the code, it seems to me that it still applies to the second case, even if not stated (anymore?) in the input description.
That's why part of your input is ignored, the code reads just nbnd*nspin values from the OCCUPATIONS card.


HTH

GS


> 
> I tried to do the calculation with a simple example given below:
> 
>  &control
>     calculation='scf',
>     restart_mode='from_scratch',
>     pseudo_dir='/pghosh/pslibrary.0.2.2/pbe/WORK/test/'      
>     outdir='./'
> !    verbosity='high'
>  /
>  &system
>    ibrav=1,
>    celldm(1)=14.0,
>    nat=1,
>    ntyp=1,
>    nbnd=13,
>    nosym=.true.,
>    ecutwfc=27.0,
>    ecutrho=216.0,
>    occupations='from_input',
>  /
>  &electrons
>    mixing_beta=0.25,
>    conv_thr=1.0E-8,
>  /
> ATOMIC_SPECIES
> O     15.99994   O.pbe-gipaw_uspp.UPF
> ATOMIC_POSITIONS
> O   0.000000000   0.000000000   0.000000000
> K_POINTS {automatic}
> 2 2 2 0 0 0
> OCCUPATIONS
>        0.1250   0.1250   0.1250   0.1250   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   
>        0.0000   0.0000   0.0000
>        0.1250   0.1250   0.1250   0.1250   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   
>        0.0000   0.0000   0.0000
>        0.1250   0.1250   0.1250   0.1250   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   
>        0.0000   0.0000   0.0000
>        0.1250   0.1250   0.1250   0.1250   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   
>        0.0000   0.0000   0.0000
>        0.1250   0.1250   0.1250   0.1250   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   
>        0.0000   0.0000   0.0000
>        0.1250   0.1250   0.1250   0.1250   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   
>        0.0000   0.0000   0.0000
>        0.1250   0.1250   0.1250   0.1250   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   
>        0.0000   0.0000   0.0000
>        0.1250   0.1250   0.1250   0.1250   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   
>        0.0000   0.0000   0.0000
>        0.1250   0.1073   0.1071   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   
>        0.0000   0.0000   0.0000
>        0.1250   0.0614   0.0431   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   
>        0.0000   0.0000   0.0000
>        0.1250   0.0614   0.0520   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   
>        0.0000   0.0000   0.0000
>        0.1250   0.0719   0.0528   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   
>        0.0000   0.0000   0.0000
>        0.1250   0.0616   0.0377   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   
>        0.0000   0.0000   0.0000
>        0.1250   0.0608   0.0529   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   
>        0.0000   0.0000   0.0000
>        0.1250   0.0678   0.0531   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   
>        0.0000   0.0000   0.0000
>        0.1250   0.0548   0.0544   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   
>        0.0000   0.0000   0.0000 
> 
> However, the code is reading only the first 13 values and ignoring the rest of them. I do not know why.
> 
> Also today while trying to download gipaw, it says they have removed version 5.0 because of a bug with USPP.
> 
> Any comments on this will be highly appreciated.
> 
> With regards,
> 
> Prasenjit


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







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