Thank you Paolo!
William: Try to avoid using ibrav=0 and instead use the appropriate value (ibrav=5) and specify the lattice parameters. I sent you my input for CoO2 - use it as an inspiration to change your input. There is a useful tool cell2ibrav.x that can help you to do that. 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: Paolo Giannozzi <p.gianno...@gmail.com> Sent: Thursday, February 17, 2022 11:18:39 AM To: Iurii TIMROV; Quantum ESPRESSO users Forum; antoniopr1...@hotmail.com Subject: Re: [QE-users] Error during calculation U parameter with hp.x It's a known (to me at least) and recurring problem: the code finds a symmetry that sends a crystal axis into another. If the grid has not the same size along the two axis, real-space symmetrization will not work. It may happen when ibrav=0 and crystal axis are given in input (a recipe for disaster in the presence of symmetry) Paolo On Thu, Feb 17, 2022 at 10:44 AM Iurii TIMROV via users <users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>> wrote: The problem comes from the routine scale_sym_ops in PW/src. You have 12 symmetry operations and the dense FFT dimensions are 50, 50, 90. So for some symmetry operations there is a problem, e.g. for isym=2 the condition: MOD( s(3,1,isym)*nr1, nr3) /= 0 is not satisfied because you have nr1=50, nr3=90, and s(3,1,isym)=1, and therefore MOD( s(3,1,isym)*nr1, nr3) = MOD(50,90) = 50 /= 0 Not sure how it is supposed to function. Maybe Paolo can help to understand since he wrote this routine a couple of years ago. My initial guess was to try and optimize (better) the structure before using HP, but after the analysis above I am no longer sure that this can help. 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 Antonio Pancho Ramirez <antoniopr1...@hotmail.com<mailto:antoniopr1...@hotmail.com>> Sent: Wednesday, February 16, 2022 5:03:16 PM To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> Subject: [QE-users] Error during calculation U parameter with hp.x Dear Members, I have been trying to calculate the U parameter for my system (CoO2) using hp.x. However the calculation is stopped and appers the next error. =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 1 q point # 1 iter # 1 Pert. # 1: Fermi energy shift (Ry) = 7.2549E-01 -2.2220E-12 Message from routine scale_sym_ops: found rotation not compatible with FFT grid Message from routine scale_sym_ops: found rotation not compatible with FFT grid Message from routine scale_sym_ops: found rotation not compatible with FFT grid Message from routine scale_sym_ops: found rotation not compatible with FFT grid Message from routine scale_sym_ops: found rotation not compatible with FFT grid Message from routine scale_sym_ops: found rotation not compatible with FFT grid Message from routine scale_sym_ops: found rotation not compatible with FFT grid Message from routine scale_sym_ops: found rotation not compatible with FFT grid %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine scale_sym_ops (8): incompatible FFT grid I have already checked the example with FeO present in QE summer school and it is works. It means my version of QE works (I am using QE 7.0). I have attached the input files: &CONTROL calculation = 'scf' prefix = 'CoO_U' outdir='tmp', pseudo_dir = '.', tprnfor = .true. verbosity = 'high' / &SYSTEM ecutrho = 800 ecutwfc = 70 ibrav = 0 nat = 3 ntyp = 2 occupations='smearing', smearing='gauss', degauss=0.015, nspin=2 starting_magnetization(1) = 0.1 lda_plus_u = .true., lda_plus_u_kind = 0, U_projection_type = 'ortho-atomic', Hubbard_U(1) = 1.d-8 vdw_corr='grimme-d3' / &ELECTRONS diagonalization='david' mixing_mode = 'local-TF' mixing_beta = 0.7 conv_thr = 1.0d-10 / ATOMIC_SPECIES Co 58.933194 co_pbesol_v1.2.uspp.F.UPF O 15.999 O.pbesol-n-kjpaw_psl.0.1.UPF CELL_PARAMETERS angstrom 2.8413505554 0.0000000000 0.0000000000 1.4206751885 2.4606823642 0.0000000000 1.4206754552 0.8202267469 4.7143528794 ATOMIC_POSITIONS crystal Co 0.0000000000 0.0000000000 0.0000000000 O 0.7396634820 0.7396634820 0.7810095550 O 0.2603365180 0.2603365180 0.2189904750 K_POINTS automatic 6 6 6 0 0 0 and the hp file &inputhp prefix = 'CoO_U' outdir = 'tmp' nq1 = 1, nq2 = 1, nq3 = 1 / I would like to kindly request your assistance. Best regards, MSc William Pancho Deparment of Materials Science Bauman State University of Moscow, Russia, 105005 +7 9776217432 _______________________________________________ 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 -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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