[Pw_forum] Ni.pbe-sp-mt_gipaw.UPF: one pseudopotential for two oxidation states?

[Merlin Meheut]

Dear Ari,

Thank you very much for your answer. I was indeed able to use this 
pseudopotential. The problem is, for Ni metal, the pressure converges at 
about -275kbar for the experimental structure, which is rather large and 
different from the other pseudopotential available,  
Ni.pbe-nd-rrkjus.UPF (which gives around +5kbars). My guess is that this 
is related to the configuration: the "Ni2+" configuration used in  
Ni.pbe-sp-mt_gipaw.UPF is adapted to computation of NiO or other 
compounds with Ni ion, but not to Ni metal, whereas Ni.pbe-nd-rrkjus.UPF 
takes the 4s1 3d9 neutral configuration.

Said otherwise, I would be very interrested in a pseudopotential 
transferable from Ni metal to compounds where Ni is ionic. I will give a 
try at generating it, but would be very interrested in some hints on 
this matter.

Thanks again,

Merlin Meheut



Le 28/07/2010 12:16, Ari P Seitsonen a écrit :
>
> Dear Merlin,
>
>   You can either
>
>  1) remove the whole GIPAW part from the pseudo potential,
>  2) modify the pseudo potential file:
>
> <PP_PAW_FORMAT_VERSION>
>    0.10000000000E+00
> </PP_PAW_FORMAT_VERSION>
>
> and
>
> <PP_GIPAW_FORMAT_VERSION>
> 0.1
> </PP_GIPAW_FORMAT_VERSION>
>
>   The version 4.1.2 of the code wants an integer in the latter case, 
> so you can modify the "0.1" into "1",
>
>  3) or you modify the source code in Modules/read_upf_v1.f90 so that 
> it accepts this syntax also.
>
>   Sorry for the confusion (I am partially guilty for it). Please tell 
> if this doesn't solve your problem.
>
>     Greetings from Zurich,
>
>        apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- 
>
>   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>   Physikalisch-Chemisches Institut der Universitaet Zuerich
>   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935
>
> On Wed, 28 Jul 2010, Merlin Meheut wrote:
>
>> Dear PWSCF users,
>>
>> I would like to compute fcc Nickel metal using the pseudopotential
>> Ni.pbe-sp-mt_gipaw.UPF, available on your website.
>> I do not need the GIPAW part, but I have been said that this should 
>> not be
>> an issue. However, using an input very
>> similar to example02, the calculation fails by "not recognizing the 
>> pseudo":
>>
>> -------------------------------------------------------
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
>>
>> %%%
>>      from read_pseudo_gipaw : error #         1
>>      UPF/GIPAW in unknown format
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 
>>
>> %%%%
>>
>>      stopping ...
>> --------------------------------------------------------
>>
>> I use Quantum Espresso version 4.1.2.
>>
>> Below is my input file (which works with pseudo Ni.pbe-nd-rrkjus.UPF) :
>>
>> &control
>>            disk_io = 'default' ,
>>     pseudo_dir     = '$PBS_O_WORKDIR',
>>     outdir         = '/tmpdir/$PBS_O_LOGNAME/',
>>     tprnfor        = .true.,
>>     tstress        = .true.,
>>     calculation    = 'scf'
>>     prefix         = 'ni',
>>     verbosity      = 'high',
>>  /
>> &system
>>     ibrav=2, celldm(1) =6.65, nat=  1, ntyp= 1,
>>     nspin=2,
>>     starting_magnetization(1)=0.5,
>>     degauss=0.02,
>>     smearing='mp',
>>     occupations='smearing',
>>     ecutwfc =27.0
>>     ecutrho =300.0
>>  /
>> &electrons
>>     conv_thr =  1.0d-8
>>     mixing_beta = 0.7
>>  /
>> ATOMIC_SPECIES
>>  Ni  58.6934  Ni.pbe-sp-mt_gipaw.UPF
>> ATOMIC_POSITIONS
>>  Ni 0.00 0.00 0.00
>> K_POINTS AUTOMATIC
>> 8 8 8 1 1 1
>>
>> Thanks for any help,
>>
>> Merlin Meheut
>>
>> -- 
>> Merlin Méheut
>> Maitre de conférences LMTG- Université Paul Sabatier Toulouse 3
>> 14 avenue Edoaurd Belin
>> 31400 Toulouse
>> tel: (+33)5 61 33 26 21
>> Fax: (+33) 5 61 33 25 60
>> Mobile: (+33) 6 34 67 57 02
>>
>>
>>
>
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>    


-- 
Merlin Méheut
Maitre de conférences
LMTG- Université Paul Sabatier Toulouse 3
14 avenue Edoaurd Belin
31400 Toulouse
tel: (+33)5 61 33 26 21
Fax: (+33) 5 61 33 25 60
Mobile: (+33) 6 34 67 57 02


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