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.marz...@epfl.ch> Sent: Wednesday 15th April 2015 14:44 To: PWSCF Forum <pw_forum@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@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 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
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