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 <[email protected]> on behalf of Merlin Meheut <[email protected]> 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 <[email protected]<mailto:[email protected]>> 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 <[email protected]<mailto:[email protected]>> on behalf of Merlin Meheut <[email protected]<mailto:[email protected]>> 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<http://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<http://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<http://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<http://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<http://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<http://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<http://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<http://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<http://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<http://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<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[email protected]> 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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