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 < [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 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 scf.in > $ cat 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 ph1.in > $ cat 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 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 ph1.in > : > start_irr = 1 > last_irr = 1 > recover = .false. > : > $ ph.x -in ph1.in > $ cat ph2.in > : > start_irr = 2 > last_irr = 2 > recover = .false. > : > $ ph.x -in ph2.in > $ cat ph_collect.in > : > !start_irr = > !last_irr = > recover = .true. > : > $ ph.x -in 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 : [email protected] > ------------------------------------------------------ > > From: [email protected] [mailto:[email protected]] On > Behalf Of Isaiah Moses > Sent: Tuesday, November 28, 2017 8:53 AM > To: PWSCF Forum <[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:[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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Isaiah Abu Moses Graduate Student, Physics Department, University of Ibadan, Nigeria
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