Dear Iman Bezzaoui,
Could you please share pw.x and hp.x input AND output files using Google Drive? Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Bezzaoui Iman <imanbezza...@gmail.com> Sent: Friday, February 4, 2022 11:57:17 AM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1) Dear Iurii, Vahid I'm using QE 6.6 version. here are the files input and for output has been rejected by the list moderator because is big /////// in pw.x input scf : &CONTROL prefix='CuFe.hp', calculation='scf', pseudo_dir='./', outdir='./', verbosity='high', restart_mode='from_scratch', disk_io = 'low', wf_collect=.true., / &SYSTEM ibrav= 0, nat= 34, ntyp= 3, nspin=2, occupations = 'smearing' smearing ='marzari-vanderbilt' degauss=0.02 nspin = 2, starting_magnetization(1) = 0.2 starting_magnetization(2) = 0.2 ecutwfc = 70.0 ecutrho= 600.0 lda_plus_u = .true., lda_plus_u_kind = 2, U_projection_type = 'ortho-atomic', Hubbard_V(32,32,1) = 1.d-8 ,Hubbard_V(33,33,1) = 1.d-8 , Hubbard_V(34,34,1) = 1.d-8 , nosym=.true. noinv=.true. / &ELECTRONS conv_thr = 1.d-10 mixing_beta = 0.3 diagonalization='david' / ATOMIC_SPECIES Fe1 55.847 Cu.pbe-dn-rrkjus_psl.1.0.0.upf Fe2 55.847 Cu.pbe-dn-rrkjus_psl.1.0.0.upf Cu 63.546 Cu.pbe-dn-rrkjus_psl.1.0.0.upf CELL_PARAMETERS (angstrom) 5.1212380000 0.0000000000 0.0000000000 0.0000000000 8.8702440000 0.0000000000 0.0000000000 0.0000000000 12.5444190000 ATOMIC_POSITIONS (crystal) Cu 0.2500000000 0.9166670000 0.1666670000 0 0 0 Cu 0.2500000000 0.4166670000 0.1666670000 0 0 0 Cu 0.7500000000 0.4166670000 0.1666670000 0 0 0 Cu 0.0000000000 0.6666670000 0.1666670000 0 0 0 Cu 0.5000000000 0.1666670000 0.1666670000 0 0 0 Cu 0.5000000000 0.6666670000 0.1666670000 0 0 0 Cu 0.0000000000 0.1666670000 0.1666670000 0 0 0 Cu 0.7500000000 0.9166670000 0.1666670000 0 0 0 Cu 0.0000000000 0.8333330000 0.3333330000 0 0 0 Cu 0.0000000000 0.3333330000 0.3333330000 0 0 0 Cu 0.2500000000 0.5833330000 0.3333330000 0 0 0 Cu 0.5000000000 0.3333330000 0.3333330000 0 0 0 Cu 0.2500000000 0.0833330000 0.3333330000 0 0 0 Cu 0.7500000000 0.0833330000 0.3333330000 0 0 0 Cu 0.7500000000 0.5833330000 0.3333330000 0 0 0 Cu 0.5000000000 0.8333330000 0.3333330000 0 0 0 Cu 0.0186146459 0.6757187426 0.4894671022 Cu 0.4813853541 0.6757187426 0.4894671022 Cu 0.2500000000 0.9194104087 0.5156917299 Cu 0.2500000000 0.4193714130 0.5156830410 Cu 0.7500000000 0.8970992169 0.4906283067 Cu 0.7500000000 0.3971156144 0.4906251897 Cu 0.4813794328 0.1756993119 0.4894751349 Cu 0.0186205672 0.1756993119 0.4894751349 Cu 0.2500000000 0.5884147298 0.6894479201 Cu 0.5162318097 0.3317516679 0.6916278051 Cu 0.5161958094 0.8317367558 0.6916421357 Cu -0.0162318097 0.3317516679 0.6916278051 Cu -0.0161958094 0.8317367558 0.6916421357 Cu 0.2500000000 0.0882875317 0.6894411462 Cu 0.7500000000 0.5813414755 0.6230409564 Cu 0.7500000000 0.0813011705 0.6230372971 Fe1 0.7500000000 0.0830455997 0.7990348510 Fe2 0.7500000000 0.5830889860 0.7990387688 K_POINTS {automatic} 2 2 1 0 0 0 ////// in hp.x hp.in<http://hp.in/> &inputhp prefix = 'CuFe.hp' outdir = './' nq1 = 1, nq2 = 1, nq3 = 1 iverbosity = 2 / Le jeu. 3 févr. 2022 à 15:39, Vahid Askarpour <vh261...@dal.ca<mailto:vh261...@dal.ca>> a écrit : Dear Iurii, Thank you for the clarification and the reference. It seems that I have much to learn. Cheers, Vahid On Feb 3, 2022, at 10:13 AM, Iurii TIMROV <iurii.tim...@epfl.ch<mailto:iurii.tim...@epfl.ch>> wrote: CAUTION: The Sender of this email is not from within Dalhousie. Dear Vahid, > I am getting large U parameters (~60 and 20eV) for the two species and am > trying to figure out if these values are realistic or not. They are not! For closed-shell systems the U value is unphysically large: K. Yu and E.A. Carter, J. Chem. Phys. 140, 121105 (2014). This is a well-known limitation of the current method to determine U. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: Vahid Askarpour <vh261...@dal.ca<mailto:vh261...@dal.ca>> Sent: Thursday, February 3, 2022 2:57:07 PM To: Iurii TIMROV; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1) Hi Iurii and Iman, I tried your second test (the first test failed) using find_atpert=1 and docc_thr=1.D-15 in my input and the hp.x code perturbed all atoms and the reconstruction error was avoided. I am getting large U parameters (~60 and 20eV) for the two species and am trying to figure out if these values are realistic or not. The new bandgap is ~ 9eV but I was expecting around 3-4eV. The U=0 gap is ~2eV. Cheers, Vahid On Feb 3, 2022, at 9:13 AM, Iurii TIMROV via users <users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>> wrote: CAUTION: The Sender of this email is not from within Dalhousie. Dear Iman Bezzaoui, Please remember to sign your posts. We cannot help if you do not provide enough details about your calculations (QE version, input and output files, etc.). Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <users-boun...@lists.quantum-espresso.org<mailto:users-boun...@lists.quantum-espresso.org>> on behalf of Bezzaoui Iman <imanbezza...@gmail.com<mailto:imanbezza...@gmail.com>> Sent: Thursday, February 3, 2022 1:38:08 PM To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> Subject: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1) I’m using DFT+U+V calculation, to calculate the U_Hubbard parameter and V_Hubbard parameter. I relaxed the symmetry slab of 34 atoms then I'm running SCF calculation but when I’m running in hp.x I find this : Missing chi element for: na= 32 nb= 19 dist= 6.103609 Missing chi element for: na= 32 nb= 22 dist= 6.154417 Missing chi element for: na= 32 nb= 34 dist= 9.335406 Missing chi element for: na= 34 nb= 20 dist= 8.721532 Missing chi element for: na= 34 nb= 23 dist= 10.355784 Missing chi element for: na= 34 nb= 24 dist= 10.355784 Missing chi element for: na= 34 nb= 30 dist= 9.947637 Missing chi element for: na= 34 nb= 32 dist= 9.335406 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine reconstruct_full_chi (1): Reconstruction problem: some chi were not found %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% [https://lh3.googleusercontent.com/a-/AOh14GgK3_3VvG6N0BAvJU0qYserAnBe2FiHuKliKV-t=s40] RépondreTransférer _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu/>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users
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