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 <[email protected]> > Sent: Wednesday 15th April 2015 14:44 > To: PWSCF Forum <[email protected]> > 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 > > [email protected] > > 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
