Dear Mr.Kazume NISHIDATE, Thanks a lot for your help, but when I have tried to run the calculation with your new parameters, I have had the same error. Also I used a small value for mixing_beta < 00.1, having the same error. Is there any problem from me?
On Fri, Mar 12, 2021 at 5:46 AM Kazume NISHIDATE <[email protected]> wrote: > Hi, Ream: > > You should use smal value for the mixed_beta. > Attached is the example of the input file of your system which reached > to the first scf state at the 50 iterations. > ======== > convergence has been achieved in 50 iterations > Entering Dynamics: iteration = 1 > ======== > This calculation was made by the NEC's LS parallel computer at the > TOHOKU university. > > Note that I omitted the nspin=4 flag. It is not the the default flag > in the noncollinear calculation. > > Here is the QE manual page on the issue of 'nspin=4' setting: > > nspin = 4 : spin-polarized calculation, noncollinear > > (magnetization in generic direction) > > DO NOT specify nspin in this case; specify > > noncolin=.TRUE. instead > > Also see the line 1 of the page.4 of the following PDF file. > It stated that: > > - nspin:- the noncolin and nspin are conflicting flags, both should > > not be present within the same calculation > > > I do not know the correctness of the above statement, but you should > try this first. > > I show you only the first part of the input file since the > other is the same of your input file. I can not describe the > modifications, > but these meaning may be clear following the manual. > > ======== > &CONTROL > calculation = 'relax' , > restart_mode = 'from_scratch' , > pseudo_dir = '../pseudo' , > outdir = './work', > prefix= 'gr-sc-n', > tstress = .true. , > tprnfor = .true. , > forc_conv_thr = 1.00e-03, > wf_collect=.true., > nstep = 200, > / > &SYSTEM > ibrav = 0, > celldm(1) = 27.89615, > nat = 66, > ntyp = 3, > starting_magnetization(1)= 0.5, > noncolin= .true. , > lspinorb= .true. , > ecutwfc = 60.0 , > ecutrho = 600.0 , > nbnd = 280, > occupations = 'smearing' , > degauss = 0.02, > smearing = 'gaussian' , > / > &ELECTRONS > conv_thr = 5.0e-8 , > mixing_mode = 'plain' , > mixing_beta = 0.25, > > / > ============== > > > best regards > kazume NISHIDATE > 敬具 西館数芽 > > [email protected] > [email protected] > > > > > > > > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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