[Pw_forum] pbe normconserving pseudopotentials for Fe
Ludwig, Stephan
stephan.ludwig at pi1.physik.uni-stuttgart.de
Fri Apr 17 10:51:20 CEST 2015
Hi Paolo
thank you for your reply. I do not have problems with fractional translation symetrys.
therefore the option use_all_frac = true does not help
The warning message I obtain looks like this
warning: symmetry operation # 2 not compatible with FFT grid.
0 -1 1
0 -1 0
1 -1 0
warning: symmetry operation # 3 not compatible with FFT grid.
-1 0 0
-1 0 1
-1 1 0
warning: symmetry operation # 4 not compatible with FFT grid.
0 1 -1
1 0 -1
0 0 -1
warning: symmetry operation # 6 not compatible with FFT grid.
0 1 -1
0 1 0
-1 1 0
warning: symmetry operation # 7 not compatible with FFT grid.
1 0 0
1 0 -1
1 -1 0
warning: symmetry operation # 8 not compatible with FFT grid.
0 -1 1
-1 0 1
0 0 1
Is there another option lice Use_all_frac which includes also these symetries?
Thanks and regards
Stephan
-----Original message-----
From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
Sent: Thursday 16th April 2015 18:48
To: PWSCF Forum <pw_forum at pwscf.org>
Subject: Re: [Pw_forum] pbe normconserving pseudopotentials for Fe
Set the FFT grid to a value that is commensurate with your
fractional translation, or set option "use_all_frac" to T
if you do not plan to perform phonon calculations
Paolo
On Thu, 2015-04-16 at 15:00 +0200, Ludwig, Stephan wrote:
> Hi Nicola,
>
>
>
> thank you very much with this pseudopotential the ecutwfc does
> converge.
>
>
> But I receive warnings in the output files:
>
>
> warning symmetry operation # 4 not compatible with FFT grid.
>
>
> This appears for 8 symetry operations.
>
>
> As far as I understand this is not a huge problem but it means a
> time-consuming calculation.
>
>
> It is recommended that I should try to increase ecutrho to get rid of
> this warning, but it does not vanisch even not for ecutrho=1600
>
>
> Do you know why that is the case?
>
>
>
> Thanks and Regards
>
>
>
> Stephan
>
>
>
> -----Original message-----
> From: Nicola Marzari <nicola.marzari at epfl.ch>
> Sent: Wednesday 15th April 2015 14:44
> To: PWSCF Forum <pw_forum at pwscf.org>
> Subject: Re: [Pw_forum] pbe normconserving pseudopotentials
> for Fe
>
> My suggestion would be to use the Gygi pseudopotential at 140 Ry of cutoff.
>
> You can find it here: http://www.quantum-simulation.org
>
> nicola
>
> On 15/04/2015 13:58, Ludwig, Stephan wrote:
> > Hi,
> >
> > i want to do scf calculations on BaFe2As2. In order to find a suitable
> > ecutwwc I look for a convergency for
> >
> > the total energy with respect to the ecutwfc.
> >
> > Using an ultrasoft pseudopotential for iron (Fe.pbe-nd-rrkjus.UPF) I
> > achieved convergency without problems.
> >
> > Unfortunately I whant to use the Yambo program to calculate linear
> > response. Therefore I need to use Normconserving Pseudos.
> >
> > By using the normconserving pseudo Fe.pbe-sp-mt_gipaw.UPF I can't
> > achieve convergency, even not at ecutwfc of 460 (although I use the
> > kgrid 8 8 8).
> >
> > I used this Pseudopotential already to simulate CaFe2As2. In this case I
> > achieved convergency (but it was on another computer) but with a huge
> > ecutwfc of 260.
> >
> > What's wrong with this Pseudopotential? Why is it not suitable?
> >
> >
> > Whould it be a better idea to use the Normconserving pseudo
> > Fe.pbe-mt_fhi.UPF? The Pseudopotential Fe.pbe-sp-hgh.UPF would not be
> > suitable since also I whant to have PDOS.
> >
> > Here you see my input-file
> >
> >
> >
> > &CONTROL
> > title = 'BaFe2As2_20K' ,
> > calculation = 'scf' ,
> > wf_collect = .false. ,
> > outdir = './' ,
> > wfcdir = './',
> > pseudo_dir = '/home/espresso-5.1/pseudo/' ,
> > prefix = 'BaFe2As2_20K' ,
> >
> > /
> > &SYSTEM
> > ibrav = 10,
> > A = 5.5742 ,
> > B = 5.6146 ,
> > C = 12.9453 ,
> > cosAB = 0 ,
> > cosAC = 0 ,
> > cosBC = 0 ,
> > nat = 5,
> > ntyp = 3,
> > ecutwfc = 460 ,
> > occupations = 'smearing' ,
> > degauss = 0.02 ,
> > smearing = 'gaussian' ,
> > exxdiv_treatment = 'gygi-baldereschi' ,
> > /
> > &ELECTRONS
> > conv_thr = 1.0D-8 ,
> > /
> > ATOMIC_SPECIES
> > Ba 137.33000 Ba.pbe-mt_fhi.UPF
> > Fe 55.84700 Fe.pbe-sp-mt_gipaw.UPF
> > As 74.92200 As.pbe-hgh.UPF
> > ATOMIC_POSITIONS angstrom
> > Ba 0.000000000 0.000000000 0.000000000
> > Fe 1.393550000 1.403650000 3.236325000
> > Fe 1.393550000 4.210950000 3.236325000
> > As 0.000000000 0.000000000 4.580047140
> > As 0.000000000 0.000000000 8.365252860
> > K_POINTS automatic
> > 8 8 8 0 0 0
> >
> >
> >
> > Thanks and Regards
> >
> >
> > Stephan
> >
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> --
>
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> _______________________________________________
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--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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