The last part of this message: https://www.mail-archive.com/[email protected]/msg33028.html may be of interest for you. I also remember hard-to-converge phonons with some pseudopotentials, both ultrasoft (notably old Vanderbilt USPP) and norm-conserving (N and O may be very hard)
Paolo On Thu, Nov 16, 2017 at 10:09 AM, Francesco Moriggi <[email protected]> wrote: > Hello, i'm Francesco Moriggi, a master student at the Milan University, i > have a problem with ph.x. I am calculating NO frequency and i'm not > reaching a convergence in values compared to cutoff energy, using norm > conserving and ultrasoft pseudopotentials. Values i get are (i've put an > image too in the email): > > *Cutoff freq Norm freq US* > > *75 1879.0 1844.4* > > *80 1875.5 1858.2* > > *85 1890.6 1907.1* > > *90 1923.5 1895.2* > > *100 1889.6 1909.3* > > *110 1914.2 1893.1* > > *120 1890.5 1900.4* > > *130 1890.7 1901.0* > > *140 1914.7 1890.9* > > *150 1886.9 ////* > > With Gaussian (aug-cc-pv5Z) i've got *1889.21* cm-1. > > An example of the input of geometry optimization is: > > *&CONTROL* > * calculation = "relax",* > * prefix = "NO",* > * pseudo_dir = > "/galileo/home/userexternal/fmoriggi/QE/NO/pseudoNO/ultrasoft",* > * outdir = "./out",* > */* > *&SYSTEM* > * ibrav = 1,* > * a = 20,* > * nat = 2,* > * ntyp = 2,* > * nspin = 2,* > * ecutwfc = 150.D0,* > * ecutrho = 1200.D0,* > * occupations = 'smearing', smearing = 'gauss', degauss=0.02,* > * starting_magnetization(1)=-0.9,* > * starting_magnetization(2)=1.5,* > */* > *&ELECTRONS* > * electron_maxstep = 500,* > * conv_thr = 1.D-7,* > * mixing_beta = 0.7D0,* > */* > *&IONS* > */* > *ATOMIC_SPECIES* > *O 16.00 O.pbe-van_ak.UPF* > *N 14.00 N.pbe-van_ak.UPF* > *ATOMIC_POSITIONS {angstrom}* > *N 1.16 0.0 0.0* > *O 0.000 0.0 0.0 0 0 0* > *K_POINTS* > *1* > *0.0 0.0 0.0 1.0* > > Later i've done an scf with a better conv_thr. This is the input. > > *&CONTROL* > * calculation = "scf",* > * prefix = "150",* > * pseudo_dir = > "/galileo/home/userexternal/fmoriggi/QE/NO/pseudoNO/ultrasoft",* > * outdir = "./out150",* > */* > *&SYSTEM* > * ibrav = 1,* > * a = 20,* > * nat = 2,* > * ntyp = 2,* > * nspin = 2,* > * ecutwfc = 150.D0,* > * ecutrho = 1200.D0,* > * occupations = 'smearing', smearing = 'gauss', degauss=0.02,* > * starting_magnetization(1)=-0.9,* > * starting_magnetization(2)=1.5,* > */* > *&ELECTRONS* > * electron_maxstep = 500,* > * conv_thr = 1.D-9,* > * mixing_beta = 0.7D0,* > */* > *&IONS* > */* > *ATOMIC_SPECIES* > *O 16.00 O.pbe-van_ak.UPF* > *N 14.00 N.pbe-van_ak.UPF* > *ATOMIC_POSITIONS {angstrom}* > *N 1.166278 0.0 0.0* > *O 0.000 0.0 0.0 0 0 0* > *K_POINTS* > *1* > *0.0 0.0 0.0 1.0* > > And then i run the ph.x with this input: > > *phonon calculation - NO* > * &inputph* > * tr2_ph=4.0d-12,* > * prefix='150'* > * amass(1)=14.007,* > * amass(2)=15.9994,* > * outdir='/galileo/home/userexternal/fmoriggi/QE/NO/relax/ultra/out150'* > * /* > * 0.0 0.0 0.0* > > If you can help me it would be very useful to my future TiO2 based > calculations. > > > Best regards, > > Francesco Moriggi > > Webpage: http://users.unimi.it/ceotto/about_FrancescoMoriggi.html > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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