[QE-users] non-convergency of DFPT+U calculation
Merlin Meheut
merlin.meheut at gmail.com
Wed Feb 19 00:38:08 CET 2020
Dear Iurii,
Thank you again for your help! So far, the Example02 seems quite clear to
me, although it will take me some time to apply it to my system and check
that everything is working. One quick question, though: in my case, the
"total magnetization" obtained from the first calculation (with smearing)
is non-zero and non-integer: "total magnetization = -0.63 Bohr
mag/cell" (which makes sense since I have two different sites). As I
understand it, for the second calculation, the variable tot_magnetization
should be integer, so I can only take it equal to 0 or 1 here (I tried with
0, I don't know which is better). If I wanted to be closer to the smearing
calculation, I would have to consider nocolin=.true., is that right?
Greetings,
Merlin
Le mar. 18 févr. 2020 à 17:32, Timrov Iurii <iurii.timrov at epfl.ch> a écrit :
> Dear Merlin,
>
>
> > Does that mean that magnetic insulators cannot be treated by Quantum
> Espresso?
>
>
> It is possible to model magnetic insulators in Quantum ESPRESSO. I am
> using the procedure described in q-e-qe-6.5/HP/examples/example02/README.
> If the description in README file is not clear enough, please let me know.
>
>
> 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:* Tuesday, February 18, 2020 5:21:46 PM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] non-convergency of DFPT+U calculation
>
> 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
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> Merlin Méheut
> adresse labo:
> GET - OMP - Université Paul Sabatier
> 14 avenue Edouard Belin
> 31400 Toulouse
> FRANCE
> tel: (+33) 5 61 33 26 17
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
--
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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