[QE-users] non-convergency of DFPT+U calculation
Merlin Meheut
merlin.meheut at gmail.com
Tue Feb 18 17:21:46 CET 2020
Hi Iurii,
First thank you very much for this remark, I did not know that one could
not use tot_magnetization and starting_magnetization together. Indeed, this
is reported in the Documentation INPUT_PW.def.
At this point, however, I don't see how to make an input for an
antiferromagnetic insulating material (which is the goal here). Because
with this input, the state is non magnetic:
&system
ibrav =8, celldm(1)=9.107535, celldm(2)=2.17425,
celldm(3)=1.263056,
nat =28, ntyp = 4, ecutwfc =80.0, ecutrho = 320.0,
nspin=2, tot_magnetization=0,
lda_plus_u = .true., U_projection_type = 'atomic',
Hubbard_U(1)=2.4, Hubbard_U(2)=2.6, ! valeurs Yu et al 2013 =2.4/2.6
/&end
And if you use this input:
&system
ibrav =8, celldm(1)=9.107535, celldm(2)=2.17425,
celldm(3)=1.263056,
nat =28, ntyp = 4, ecutwfc =${a}.0, ecutrho = ${b}.0,
nspin=2,
starting_magnetization(1)=0.5, starting_magnetization(2)=-0.5,
lda_plus_u = .true., U_projection_type = 'atomic',
Hubbard_U(1)=2.5, Hubbard_U(2)=2.5,
/&end
,you have an error message:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine iosys (1):
fixed occupations and lsda need tot_magnetization
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
So as you say, using starting_magnetization imposes using smearing. But if
I am correct, smearing means that your material is metallic, and therefore
you cannot compute dielectric quantities or effective charges with phonon.
Actually, in the INPUT_PW.def file, the word "antiferromagnetic" is only
present once, in the "starting_magnetization" definitions. Does that mean
that magnetic insulators cannot be treated by Quantum Espresso?
Would you have any hint as to how to extract myself from such a dead end?
Thanks again for your help,
Greetings,
Merlin
Le dim. 16 févr. 2020 à 23:11, Timrov Iurii <iurii.timrov at epfl.ch> a écrit :
> Dear Merlin,
>
>
> In your input for the PW calculation you have:
>
>
> > tot_magnetization=0,
> > starting_magnetization(1)=0.5, starting_magnetization(2)=-0.5
>
>
> tot_magnetization and starting_magnetization must not be used together
> (please check the documentation). Moreover, starting_magnetization must be
> used with occupations='smearing', but I do not see smearing in your input.
> Is the ground state metallic or insulating?
>
>
> How many representations do you have in total? And only #23 diverges?
>
>
> Not sure this will help, but you may try to use dual = ecutrho/ecutwfc =
> 12, with ecutwfc=80 Ry.
>
>
> > Si 27.9769 Si.pz2.UPF
> > O 15.9949 O.pz.UPF
>
>
> I do not know what are these pseudos, and how good/bad are they. You can
> try to check the SSSP library.
>
>
> > Fe1 55.9349 Fe.pz-n-rrkjus_psl.1.0.0.UPF
> > Fe2 55.9349 Fe.pz-n-rrkjus_psl.1.0.0.UPF
>
>
> Also for these I would check the SSSP library.
>
>
> Greetings,
>
> Iurii
>
>
> --
> Dr. Iurii Timrov
> Postdoctoral Researcher
> STI - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Merlin Meheut <merlin.meheut at gmail.com>
> *Sent:* Sunday, February 16, 2020 9:22:57 PM
> *To:* Quantum Espresso users Forum
> *Subject:* [QE-users] non-convergency of DFPT+U calculation
>
> Dear PWSCF users,
>
> I am trying to realize a phonon calculation (at gamma) with +U on fayalite
> (olivine structure Fe2SiO4) with anti-ferromagnetic configuration , and
> whether the calculation goes fine without +U, I have one representation
> (#23) that systematically fails to converge when I add a +U. I tried
> several values for the +U (0.5, 2.5, 4), several functionals (PZ, PBE), but
> the result is always the same. I have used QE versions 6.4 and 6.4.1 on two
> different computing centers . Would you have any idea about the reasons for
> such a failure? I am specifically worried by one output message: "Atomic
> wfc used for the DFT+U projector are NOT orthogonalized", but I don't know
> how to fix that.
>
> Here are examples of my scf and ph inputs, and the failing ph output:
>
> scf:
> &control
> calculation = 'scf',
> (...)
> tprnfor = .true.,
> tstress = .true.,
> /&end
> &system
> ibrav =0, celldm(1)=9.107535,
> nat =28, ntyp = 4, ecutwfc =80.0, ecutrho = 320.0,
> nspin=2, tot_magnetization=0,
> starting_magnetization(1)=0.5, starting_magnetization(2)=-0.5,
> lda_plus_u = .true., U_projection_type = 'atomic',
> Hubbard_U(1)=2.4, Hubbard_U(2)=2.6
> /&end
> &electrons
> electron_maxstep = 150,
> conv_thr = 1.d-11,
> mixing_mode = 'plain',
> startingwfc = 'atomic',
> mixing_beta = 0.3,
> /&end
> ATOMIC_SPECIES
> Fe1 55.9349 Fe.pz-n-rrkjus_psl.1.0.0.UPF
> Fe2 55.9349 Fe.pz-n-rrkjus_psl.1.0.0.UPF
> Si 27.9769 Si.pz2.UPF
> O 15.9949 O.pz.UPF
> (...)
>
> ph input:
> &inputph
> amass(1)=55.9349,
> amass(2)=55.9349,
> amass(3)=27.9769,
> amass(4)=15.9949,
> alpha_mix(1) = 0.5,
> ! ldisp=.true., nq1=2, nq2=2, nq3=2,
> tr2_ph = 1.0D-17,
> prefix='FAYA2',
> fildyn='mat.$PREFIX',
> lraman=.false.,
> epsil =.false.,
> trans =.true.,
> zue = .false.,
> zeu= .false.,
> start_irr=23,
> last_irr=23,
> outdir ='./',
> /&end
> 0.0 0.0 0.0
>
> ph output:
> Representation # 23 mode # 23
>
> Self-consistent Calculation
>
> iter # 1 total cpu time : 58.7 secs av.it.: 8.5
> thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 1.045E-06
>
> iter # 2 total cpu time : 62.9 secs av.it.: 23.0
> thresh= 1.022E-04 alpha_mix = 0.500 |ddv_scf|^2 = 2.668E-04
>
> iter # 3 total cpu time : 66.4 secs av.it.: 17.5
> thresh= 1.633E-03 alpha_mix = 0.500 |ddv_scf|^2 = 3.033E-03
>
> iter # 4 total cpu time : 69.0 secs av.it.: 11.0
> thresh= 5.508E-03 alpha_mix = 0.500 |ddv_scf|^2 = 5.602E-02
>
> iter # 5 total cpu time : 73.0 secs av.it.: 15.5
> thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 1.238E+00
>
> iter # 6 total cpu time : 76.7 secs av.it.: 19.5
> thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 2.841E+01
>
> iter # 7 total cpu time : 80.9 secs av.it.: 23.0
> thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 6.534E+02
>
> iter # 8 total cpu time : 85.3 secs av.it.: 24.5
> thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 1.446E+04
>
> iter # 9 total cpu time : 90.1 secs av.it.: 27.5
> thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 3.214E+05
>
> iter # 10 total cpu time : 95.5 secs av.it.: 30.0
> thresh= 1.000E-02 alpha_mix = 0.500 |ddv_scf|^2 = 7.200E+06
>
> (.....)
>
> Thank you in advance for your help! Feel free to ask for any further
> calculation details.
>
> Regards,
> --
> Merlin Méheut
> adresse labo:
> GET - OMP - Université Paul Sabatier
> 14 avenue Edouard Belin
> 31400 Toulouse
> FRANCE
> tel: (+33) 5 61 33 26 17
>
> _______________________________________________
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> users mailing list users at lists.quantum-espresso.org
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--
Merlin Méheut
adresse labo:
GET - OMP - Université Paul Sabatier
14 avenue Edouard Belin
31400 Toulouse
FRANCE
tel: (+33) 5 61 33 26 17
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