Dear Isaiah Can I see your input files and the procedure?
Best regards, Mitsuaki Kawamura From: [email protected] [mailto:[email protected]] On Behalf Of Isaiah Moses Sent: Wednesday, November 29, 2017 4:37 AM To: PWSCF Forum <[email protected]> Subject: Re: [Pw_forum] qe-6.2 Phonon recover=.true. Not Working Dear Dr Mitsuaki, I've tried it with my structure but not working. The method I'm using is however occupations = 'tetrahedra_opt' and not smearing as in your example above. I got an error: -------------------------------------------------------------------------- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine seqopn (99): error opening ./_ph0/Hex.q_1/Hex.recover %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... I checked the ./_ph0/Hex.q_1/ directory and there is not any *.recover file there in. My test example is start_q = 16 last_q = 16 and the irreps from 1 to 24. The right directory it should have gone for *recover file should therefore be ./_ph0/Hex.q_16/ (which is not there actually). I guess more work needed to be done on the coding. Thanks a lot. Meanwhile I've tried implementing tetrahedra method with the qe-6.1 but alpha2f.x executable is missing. Is there a way I can add alpha2f.x to qe-6.1 in other to implement tetraherdra method of electron-phonon calculation successfully? Thanks so much for your time. Kind regards, Isaiah On Tue, Nov 28, 2017 at 11:45 AM, Isaiah Moses <mailto:[email protected]> wrote: Dear Dr Mitsuaki, Thanks so much for your mail. I'm trying the fix you've offered for the irreps with an 8 atoms hexagonal system and shall let you know the outcome. I appreciate your response. Isaiah On Tue, Nov 28, 2017 at 9:36 AM, Mitsuaki Kawamura <mailto:[email protected]> wrote: Dear Isaiah Thank you for reporting. Part of this bug comes from the lack of the initialization of the tetrahedron method. I attached a patch file to fix it. However the recover-mode has another bug. I tested the calculation of phonon of Al. as $ cat http://scf.in &CONTROL calculation = 'scf' , prefix='al', pseudo_dir = '../pseudo/', outdir='./' / &SYSTEM ibrav = 2, celldm(1) = 7.628216862d0, nat = 1, ntyp = 1, ecutwfc = 40.0 , ecutrho = 150 , occupations = "smearing" smearing = "m-p" degauss = 0.05 / &ELECTRONS / ATOMIC_SPECIES Al 26.98000 Al.pbe-n-rrkjus_psl.0.1.UPF ATOMIC_POSITIONS alat Al 0.000000000 0.000000000 0.000000000 K_POINTS automatic 8 8 8 0 0 0 $ pw.x -in http://scf.in $ cat http://ph1.in Al Phonon &INPUTPH outdir = "./" prefix = "al" start_irr = 1 last_irr = 1 recover = .true. / 0.5 0.5 0.5 $ ph.x -in http://ph1.in $ cat http://ph2.in Al Phonon &INPUTPH outdir = "./" prefix = "al" start_irr = 2 last_irr = 2 recover = .true. / 0.5 0.5 0.5 $ ph.x -in http://ph2.in Then I found standard outputs as Representation # 2 modes # 2 3 Self-consistent Calculation kpoint 1 ibnd**** solve_linter: root not converged NaN kpoint 1 ibnd**** solve_linter: root not converged NaN kpoint 2 ibnd**** solve_linter: root not converged NaN : By the way, you can perform successfully the distributed computation as $ cat http://ph1.in : start_irr = 1 last_irr = 1 recover = .false. : $ ph.x -in http://ph1.in $ cat http://ph2.in : start_irr = 2 last_irr = 2 recover = .false. : $ ph.x -in http://ph2.in $ cat http://ph_collect.in : !start_irr = !last_irr = recover = .true. : $ ph.x -in http://ph_collect.in Best regards, Mitsuaki Kawamura -- ------------------------------------------------------ Dr. Mitsuaki Kawamura Software Advancement Team Supercomputer Section Materials Design and Characterization Laboratory The Institute for Solid State Physics, Kashiwa, Japan e-mail : mailto:[email protected] ------------------------------------------------------ From: mailto:[email protected] [mailto:mailto:[email protected]] On Behalf Of Isaiah Moses Sent: Tuesday, November 28, 2017 8:53 AM To: PWSCF Forum <mailto:[email protected]> Subject: Re: [Pw_forum] qe-6.2 Phonon recover=.true. Not Working More precisely, For phonon calculation to resume after stopping, the following errors were obtained: Representation # 13 mode # 13 Self-consistent Calculation kpoint 1 ibnd 22 solve_linter: root not converged NaN kpoint 2 ibnd 22 solve_linter: root not converged NaN kpoint 3 ibnd 22 solve_linter: root not converged NaN ......... ......... ......... kpoint 286 ibnd 22 solve_linter: root not converged NaN kpoint 287 ibnd 22 solve_linter: root not converged NaN kpoint 288 ibnd 22 solve_linter: root not converged NaN %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine broyden (3): factorization %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... And I would have to remove _ph0 directory for the calculation to start afresh again. Thanks, Isaiah On Mon, Nov 27, 2017 at 8:17 PM, Isaiah Moses <mailto:mailto:[email protected]> wrote: Dear all, I've tried to split phonon calculation among the irreps, collect the results to obtain the dynamical matrix using qe-6.2 (optimized tetrahedron method) as I would usually do with qe-6.1 and qe-5.4. With the recover=.true., the calculation would not use the results of the different irreps that had already been computed but instead started all over the whole calculation again. I've tried to just stop phonon calculation (without splitting) and resubmit again and the same thing occurred, the whole calculation started all over. It seems there is a problem with the recover=.true. option in qe-6.2 release. Any assistant in getting out of this shall be appreciated. I appreciate your anticipated response, Isaiah -- Isaiah Abu Moses Graduate Student, Physics Department, University of Ibadan, Nigeria -- Isaiah Abu Moses Graduate Student, Physics Department, University of Ibadan, Nigeria _______________________________________________ Pw_forum mailing list mailto:[email protected] http://pwscf.org/mailman/listinfo/pw_forum -- Isaiah Abu Moses Graduate Student, Physics Department, University of Ibadan, Nigeria -- Isaiah Abu Moses Graduate Student, Physics Department, University of Ibadan, Nigeria _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
