[Pw_forum] Tb09-MetaGGA convergence problem

[Éric Germaneau]

I'll install it and make the test.
Just give me some little time please.

On 04/07/2015 08:44 PM, plgong wrote:
> Dear pwscf_user,
>      Recently, I used  the tb09 (Meta-GGA) in the version of QE5.1.2, but it aways did not converge.
> The error is like,
>       'Error in routine cdiaghg (23):
>       eigenvectors failed to converge'
>
> I have performed too much tests on Ecutoff, k_points, degauss, as well as reduce mixing.  What should I do?
>
>
> My input file is,
>
> &CONTROL
>                   calculation = 'scf' ,
>                  restart_mode = 'from_scratch' ,
>                        outdir = './tmp' ,
>                    pseudo_dir = './' ,
> verbosity='high',
>                        prefix = 'graphene' ,
>   /
>   &SYSTEM
>                         ibrav =0,
>                           nat = 2
>                          ntyp = 1,
> celldm(1)=1.89,
> ecutwfc= 60
> input_dft='tb09'
>                         nosym = .false. ,
>                    tot_charge = 0.000000,
>                   occupations = 'fixed', nbnd=24
>   /
>   &ELECTRONS
>                      conv_thr = 1.D-7 ,
>                   mixing_mode = 'plain' ,
>                   mixing_beta = 0.1D0 , mixing_ndim=12
>               diagonalization = 'cg' ,
>   /
>   &IONS
>                  ion_dynamics = 'bfgs' ,
>             pot_extrapolation = 'second_order' ,
>             wfc_extrapolation = 'second_order' ,
> /
> ATOMIC_SPECIES
>      Si   12.01000 Si.pz-vbc.UPF
> K_POINTS automatic
> 12 12 12 0 0 0
> CELL_PARAMETERS
>         0.000000000000000       2.715350000000000       2.715350000000000
>         2.715350000000000      -0.000000000000001       2.715350000000000
>         2.715350000000000       2.715349999999999      -0.000000000000000
> ATOMIC_POSITIONS (crystal)
>   Si   0.0000000000000000   0.0000000000000000   0.0000000000000000
>   Si   0.2500000000000000   1.2500000000000002   0.2500000000000001
>
>
>
> PL Gong
> --
>
> ====================================================
> Addr: Institute of Solid State Physics, Chinese Academy of
> Sciences, Hefei, Anhui 230031, China
> Tel: +86-551-65591591(office), 18756086113(cell phone)
> Email: plgong at theory.issp.ac.cn
> ========================================================================
>
>
>
>
>
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-- 
Éric Germaneau (???), Specialist
Center for High Performance Computing
Shanghai Jiao Tong University
Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China
Email:germaneau at sjtu.edu.cn Mobi:+86-136-4161-6480 http://hpc.sjtu.edu.cn
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