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<title>RE: [Pw_forum] pbe normconserving pseudopotentials for Fe</title>
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<p hasownproperty="function hasOwnProperty() {
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}" style="padding: 0; margin: 0;" data-mce-style="padding: 0; margin: 0;"><span data-mce-style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;" style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;"><br data-mce-bogus="1"></span></p><blockquote style="border-left: 2px solid #325FBA; padding-left: 5px; margin: 0px 5px;"><span style="font-family:tahoma,arial,helvetica,sans-serif; font-size: 10pt;">-----Original message-----<br><span><strong>From:</strong> Paolo Giannozzi <paolo.giannozzi@uniud.it></span><br><span><strong>Sent:</strong> Thursday 16th April 2015 18:48</span><br><span><strong>To:</strong> PWSCF Forum <pw_forum@pwscf.org></span><br><span><strong>Subject:</strong> Re: [Pw_forum] pbe normconserving pseudopotentials for Fe</span><br><br></span><div><pre style="white-space: -moz-pre-wrap; white-space: -pre-wrap; white-space: -o-pre-wrap; white-space: pre-wrap; word-wrap: break-word;" wrap="">Set the FFT grid to a value that is commensurate with your <br>fractional translation, or set option "use_all_frac" to T<br>if you do not plan to perform phonon calculations<br><br>Paolo<br><br>On Thu, 2015-04-16 at 15:00 +0200, Ludwig, Stephan wrote:<br>> Hi Nicola,<br>> <br>> <br>> <br>> thank you very much with this pseudopotential the ecutwfc does<br>> converge.<br>> <br>> <br>> But I receive warnings in the output files:<br>> <br>> <br>> warning symmetry operation # 4 not compatible with FFT grid.<br>> <br>> <br>> This appears for 8 symetry operations.<br>> <br>> <br>> As far as I understand this is not a huge problem but it means a<br>> time-consuming calculation.<br>> <br>> <br>> It is recommended that I should try to increase ecutrho to get rid of<br>> this warning, but it does not vanisch even not for ecutrho=1600<br>> <br>> <br>> Do you know why that is the case?<br>> <br>> <br>> <br>> Thanks and Regards<br>> <br>> <br>> <br>> Stephan<br>> <br>> <br>> <br>> -----Original message-----<br>> From: Nicola Marzari <nicola.marzari@epfl.ch><br>> Sent: Wednesday 15th April 2015 14:44<br>> To: PWSCF Forum <pw_forum@pwscf.org><br>> Subject: Re: [Pw_forum] pbe normconserving pseudopotentials<br>> for Fe<br>> <br>> My suggestion would be to use the Gygi pseudopotential at 140 Ry of cutoff.<br>> <br>> You can find it here: http://www.quantum-simulation.org<br>> <br>> nicola<br>> <br>> On 15/04/2015 13:58, Ludwig, Stephan wrote:<br>> > Hi,<br>> ><br>> > i want to do scf calculations on BaFe2As2. In order to find a suitable<br>> > ecutwwc I look for a convergency for<br>> ><br>> > the total energy with respect to the ecutwfc.<br>> ><br>> > Using an ultrasoft pseudopotential for iron (Fe.pbe-nd-rrkjus.UPF) I<br>> > achieved convergency without problems.<br>> ><br>> > Unfortunately I whant to use the Yambo program to calculate linear<br>> > response. Therefore I need to use Normconserving Pseudos.<br>> ><br>> > By using the normconserving pseudo Fe.pbe-sp-mt_gipaw.UPF I can't<br>> > achieve convergency, even not at ecutwfc of 460 (although I use the<br>> > kgrid 8 8 8).<br>> ><br>> > I used this Pseudopotential already to simulate CaFe2As2. In this case I<br>> > achieved convergency (but it was on another computer) but with a huge<br>> > ecutwfc of 260.<br>> ><br>> > What's wrong with this Pseudopotential? Why is it not suitable?<br>> ><br>> ><br>> > Whould it be a better idea to use the Normconserving pseudo<br>> > Fe.pbe-mt_fhi.UPF? The Pseudopotential Fe.pbe-sp-hgh.UPF would not be<br>> > suitable since also I whant to have PDOS.<br>> ><br>> > Here you see my input-file<br>> ><br>> ><br>> ><br>> > &CONTROL<br>> > title = 'BaFe2As2_20K' ,<br>> > calculation = 'scf' ,<br>> > wf_collect = .false. ,<br>> > outdir = './' ,<br>> > wfcdir = './',<br>> > pseudo_dir = '/home/espresso-5.1/pseudo/' ,<br>> > prefix = 'BaFe2As2_20K' ,<br>> ><br>> > /<br>> > &SYSTEM<br>> > ibrav = 10,<br>> > A = 5.5742 ,<br>> > B = 5.6146 ,<br>> > C = 12.9453 ,<br>> > cosAB = 0 ,<br>> > cosAC = 0 ,<br>> > cosBC = 0 ,<br>> > nat = 5,<br>> > ntyp = 3,<br>> > ecutwfc = 460 ,<br>> > occupations = 'smearing' ,<br>> > degauss = 0.02 ,<br>> > smearing = 'gaussian' ,<br>> > exxdiv_treatment = 'gygi-baldereschi' ,<br>> > /<br>> > &ELECTRONS<br>> > conv_thr = 1.0D-8 ,<br>> > /<br>> > ATOMIC_SPECIES<br>> > Ba 137.33000 Ba.pbe-mt_fhi.UPF<br>> > Fe 55.84700 Fe.pbe-sp-mt_gipaw.UPF<br>> > As 74.92200 As.pbe-hgh.UPF<br>> > ATOMIC_POSITIONS angstrom<br>> > Ba 0.000000000 0.000000000 0.000000000<br>> > Fe 1.393550000 1.403650000 3.236325000<br>> > Fe 1.393550000 4.210950000 3.236325000<br>> > As 0.000000000 0.000000000 4.580047140<br>> > As 0.000000000 0.000000000 8.365252860<br>> > K_POINTS automatic<br>> > 8 8 8 0 0 0<br>> ><br>> ><br>> ><br>> > Thanks and Regards<br>> ><br>> ><br>> > Stephan<br>> ><br>> ><br>> ><br>> ><br>> > _______________________________________________<br>> > Pw_forum mailing list<br>> > Pw_forum@pwscf.org<br>> > http://pwscf.org/mailman/listinfo/pw_forum<br>> ><br>> -- <br>> <br>> ----------------------------------------------------------------------<br>> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br>> Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br>> _______________________________________________<br>> Pw_forum mailing list<br>> Pw_forum@pwscf.org<br>> http://pwscf.org/mailman/listinfo/pw_forum<br>> _______________________________________________<br>> Pw_forum mailing list<br>> Pw_forum@pwscf.org<br>> http://pwscf.org/mailman/listinfo/pw_forum<br><br>-- <br> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, <br> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br> Phone +39-0432-558216, fax +39-0432-558222 <br><br>_______________________________________________<br>Pw_forum mailing list<br>Pw_forum@pwscf.org<br>http://pwscf.org/mailman/listinfo/pw_forum</pre></div></blockquote>
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