[Pw_forum] GIPAW problems

[Prasenjit Ghosh]

Dear Gabriele,

Thanks for the clarification......
I am sorry for the confusion.....i meant occupations='from_input'.
Since it does not say that it works only for one k-point, I thought that
the restriction might have been moved.

With regards,

Prasenjit
On 6 September 2012 15:01, Gabriele Sclauzero <gabriele.sclauzero at epfl.ch>wrote:

>
> 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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>


-- 
PRASENJIT GHOSH,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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