[Pw_forum] Tb09-MetaGGA convergence problem

plgong plgong at theory.issp.ac.cn
Wed Apr 8 07:53:50 CEST 2015


Dear Éric Germaneau, 
  Thanks for you reply. 
 
My inputfile is, 
&CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = './tmp' ,
                  pseudo_dir = './' ,
verbosity='high',
                      prefix = 'graphene' ,
  nstep=200
 /
 &SYSTEM
                       ibrav =0,
                         nat = 2
                        ntyp = 1,
celldm(1)=1.89,
ecutwfc= 30, input_dft='tb09'
                       nosym = .false. ,
                  tot_charge = 0.000000,
                 occupations = 'fixed', nbnd=24
 /
 &ELECTRONS
                    conv_thr = 1.D-5 ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 2.0D0 , 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 1 1 1
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

My outfile is, 
   Program PWSCF v.5.1.2 starts on  8Apr2015 at 13:55:52

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     1 processors
     Waiting for input...
     Reading input from standard input
Warning: card  &IONS ignored
Warning: card                 ION_DYNAMICS = 'BFGS' , ignored
Warning: card            POT_EXTRAPOLATION = 'SECOND_ORDER' , ignored
Warning: card            WFC_EXTRAPOLATION = 'SECOND_ORDER' , ignored
Warning: card / ignored
     Message from routine read_cards :
     DEPRECATED: no units specified in CELL_PARAMETERS card

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = TB09 ( 0  0  0  0 0 3)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used


     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         433     433    151                 5985     5985    1243



     bravais-lattice index     =            0
     lattice parameter (alat)  =       1.8900  a.u.
     unit-cell volume          =     270.3291 (a.u.)^3
     number of atoms/cell      =            2


Best wishes
P L Gong

> -----原始邮件-----
> 发件人:"Éric Germaneau" <germaneau at sjtu.edu.cn>
> 发送时间:2015年4月8日 星期三
> 收件人:"PWSCF Forum" <pw_forum at pwscf.org>
> 抄送:
> 主题:Re: [Pw_forum] Tb09-MetaGGA convergence problem
> 
> i'm not sure whether you are using the TB09, check the beginning of the outfile.
> As soon as I've time, I'll make the test myself.
> Can you share your input file ?
> I think you are using  TPSS pseudopotential not TB09.
> 
> 
> On 04/08/2015 09:05 AM, plgong wrote:
> 
> > Dear Éric Germaneau, 
> >      I did a test on gap of Silicon using tb09. This time I used a another pseudopotential (Si.tpss-mt.UPF)
> > and it converged lastly. But the gap converged to 1.75 eV, larrger than experimental results (1.17eV).
> > I saw a literature on the gap calculaion with MBJ (tb09) for silicon, and it showed that theoretical results coincide with that in experiment. I an confused. 
> >      A few days ago, I tried to installed the libxc linked to QE, and my procedure was the following, 
> >      1. intall libxc;
> >      2. install QE and modify make.sys, 
> > (DFLAGS = -D__LIBXC -D__INTEL -D__FFTW -D__MPI -D__PARA -D__SCALAPACK $(MANUAL_DFLAGS
> > LD_LIBS = -L/home/plgong/software/QE512/libxc-2.2.2/lib   -lxcf90 -lxc)
> >     The above make QE linkig libxc sucessfully.
> > But, I have a question: I do not understand the tips 
> > 1. move to libxc, getting rid of all duplicated functionals, keeping only
> >    those that are not available in libxc;
> > 2. add the possibility to use any functional from libxc (currently only a few
> >    can be used). This may require serious restructuring work in our XC
> >    functional (il-)logic, that has become clumsy, obscure and redundant.
> > 
> > Whether the above installation leads to larger gap in my test?
> > 
> > 
> > Best wishes
> > P L Gong
> > 
> > 
> > 
> > 
> > > -----原始邮件-----
> > > 发件人:"Éric Germaneau" <germaneau at sjtu.edu.cn>
> > > 发送时间:2015年4月8日 星期三
> > > 收件人:"PWSCF Forum" <pw_forum at pwscf.org>
> > > 抄送:
> > > 主题:Re: [Pw_forum] Tb09-MetaGGA convergence problem
> > > 
> > > 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
> > > > ========================================================================
> > > > 
> > > > 
> > > > 
> > > > 
> > > > 
> > > > _______________________________________________
> > > > Pw_forum mailing list
> > > > Pw_forum at pwscf.org
> > > > http://pwscf.org/mailman/listinfo/pw_forum
> > > > -- 
> > > Éric Germaneau (艾海克), 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.cnMobi:+86-136-4161-6480 http://hpc.sjtu.edu.cn
> > > --
> > 
> > ====================================================
> > 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
> > ========================================================================
> > 
> > 
> > 
> > 
> > 
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> 
> -- 
> Éric Germaneau (艾海克), Specialist
> Center for High Performance Computing
> Shanghai Jiao Tong University
> Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China
> M:germaneau at sjtu.edu.cnP:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn
> 

--

====================================================
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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