Re: [QE-users] open_grid.x with ibrav =4 error
Date: Sat, 23 Mar 2024 21:00:35 +0100 From: Lorenzo Paulatto To: Subject: Re: [QE-users] open_grid.x with ibrav =4 error Message-ID: Content-Type: text/plain; charset="utf-8"; Format="flowed" After generating k points grid with open_grid.x, when i do pw2wan, i encounter an error like numk= 144 iknum= 38 This could happen if the list of k-points that you provide to "wannier90.x -pp" is not the same that was produced by open_grid.x Did you copy the list of k-points printed from open_grid.x verbatim into the input of wannier90, and only afterward run "wannier90.x -pp" ? hth Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Universit? phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05 Thank You Sir, for your kind response. Yes, sir, the k-points in wannier90.x -pp file are the k-points generated from open_grid.x . When i do pw2wan, i am facing the same error. Here are the files i used with qe -6.8 and wannier90 calculation = 'scf' !etot_conv_thr = 1.00d-05 !forc_conv_thr = 1.00d-04 outdir = './out/' prefix = 'vse2' pseudo_dir = '/scratch/saransha/' !tprnfor = .true. !tstress = .true. verbosity = 'high' / ibrav=4, celldm(1)=6.3780335403d0, celldm(3)=4.4442995932d0, nat=3, ntyp=2, nspin = 2 ecutwfc=50, ecutrho=400, Hubbard_U(1) = 2, lda_plus_u= .true., lda_plus_u_kind = 0, U_projection_type = 'ortho-atomic' occupations = 'smearing' smearing = 'gaussian' degauss=0.01d0, starting_magnetization(1) = 3.8461538462d-01 / conv_thr=1d-012, mixing_beta=0.7d0, / ATOMIC_SPECIES V 50.9415 V.pbe-spnl-kjpaw_psl.1.0.0.UPF Se 78.96 Se.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS (crystal) V-0.00 -0.000.500952 Se0.3367930.6735810.3937813351 Se0.3367820.6735670.6062186649 K_POINTS automatic 12 12 1 0 0 0 __ openg.in __ outdir = './out' prefix = 'vse2' / _ vse2.win _ num_bands = 17 num_wann = 11 !dis_win_min = -13.576d0 !dis_win_max = 2.50d0 !dis_froz_min = -0.5d0 !dis_froz_max = 0.5d0 dis_num_iter = 500 write_hr = .true. !num_iter = 200 dis_mix_ratio = 1.0 begin projections V : d Se : p end projections begin kpoint_path M 0.50 0.50 0.00 K+ 0.67 0.33 0.00 K+ 0.67 0.33 0.00 G 0.00 0.00 0.00 G 0.00 0.00 0.00 K- 0.33 0.67 0.00 K- 0.33 0.67 0.00 M 0.50 0.50 0.00 end kpoint_path begin unit_cell_cart angstrom 3.3751099851 0.00 0.00 -1.6875549926 2.9229309877 0.00 0.00 0.00 14.999340 end unit_cell_cart begin atoms_frac V-0.00 -0.000.500952 Se0.3367930.6735810.3937813351 Se0.3367820.6735670.6062186649 end atoms_frac mp_grid = 12 12 1 begin kpoints 0.000 0.000 0.000 0.000 0.083 0.000 0.000 0.167 0.000 0.000 0.250 0.000 ..open_grid.x generated k-points end kpoints __ outdir = './out/' prefix = 'vse2' seedname = 'vse2' spin_component = 'up' write_mmn = .true. write_amn = .true. / Waiting for your kind response. Warm regards, Saransha Mohanty,(RS) Tezpur University * * * D I S C L A I M E R * * * This e-mail may contain privileged information and is intended solely for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail in error and destroy it from your system. Though considerable effort has been made to deliver error free e-mail messag
Re: [QE-users] open_grid.x with ibrav =4 error
After generating k points grid with open_grid.x, when i do pw2wan, i encounter an error like numk= 144 iknum= 38 This could happen if the list of k-points that you provide to "wannier90.x -pp" is not the same that was produced by open_grid.x Did you copy the list of k-points printed from open_grid.x verbatim into the input of wannier90, and only afterward run "wannier90.x -pp" ? hth -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] open_grid.x with ibrav =4 error
Dear Sir/Madam, After generating k points grid with open_grid.x, when i do pw2wan, i encounter an error like numk= 144 iknum= 38 %% Error in routine pw2wannier90 (144): Wrong number of k-points The input file is attached here, calculation = 'scf' !etot_conv_thr = 1.00d-05 !forc_conv_thr = 1.00d-04 outdir = './out/' prefix = 'vse2' pseudo_dir = '/scratch/saransha/' !tprnfor = .true. !tstress = .true. verbosity = 'high' / ibrav=4, celldm(1)=6.3780335403d0, celldm(3)=4.4442995932d0, nat=3, ntyp=2, nspin = 2 ecutwfc=50, ecutrho=400, Hubbard_U(1) = 2, lda_plus_u= .true., lda_plus_u_kind = 0, U_projection_type = 'ortho-atomic' occupations = 'smearing' smearing = 'gaussian' degauss=0.01d0, starting_magnetization(1) = 3.8461538462d-01 / conv_thr=1d-012, mixing_beta=0.7d0, / ATOMIC_SPECIES V 50.9415 V.pbe-spnl-kjpaw_psl.1.0.0.UPF Se 78.96 Se.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS (crystal) V-0.00 -0.000.500952 Se0.3367930.6735810.3937813351 Se0.3367820.6735670.6062186649 K_POINTS automatic 12 12 1 0 0 0 Waiting for your kind response * * * D I S C L A I M E R * * * This e-mail may contain privileged information and is intended solely for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail in error and destroy it from your system. Though considerable effort has been made to deliver error free e-mail messages but it can not be guaranteed to be secure or error-free as information could be intercepted, corrupted, lost, destroyed, delayed, or may contain viruses. The recipient must verify the integrity of this e-mail message. ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
