[Pw_forum] Tb09-MetaGGA convergence problem

plgong plgong at theory.issp.ac.cn
Thu Apr 9 08:46:26 CEST 2015


Dear Éric Germaneau, 
    I used your input file (Si.pbe-rrkj.UPF) to do a test, but it reported error and stopped lastly.

 k = 0.4583 0.4583 0.4583     band energies (ev):

  ************************************************************************
  ************************************************************************
  ************************************************************************
  ******************************************************

     highest occupied, lowest unoccupied level (ev): -1104.4202-1136.6919

....
MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.
{    0,    0}:  On entry to 
DSTEQR parameter number  -14 had an illegal value 
{    1,    1}:  On entry to 
DSTEQR parameter number  -14 had an illegal value 

What is wrong?


And I used the Si.pbe-n-nc.UPF and it still deverge (Error in routine c_bands (1):
     too many bands are not converged). In this test, I just replace pp file without changing
other paremeters.  I have done too much tests on Ecutoff and K_points, but the problem still holds. 



Please help me sovle it, thanks in anvance!








> -----原始邮件-----
> 发件人:"Éric Germaneau" <germaneau at sjtu.edu.cn>
> 发送时间:2015年4月9日 星期四
> 收件人:"PWSCF Forum" <pw_forum at pwscf.org>
> 抄送:
> 主题:Re: [Pw_forum] Tb09-MetaGGA convergence problem
> 
> well, I don't think your input file is suitable.
> First, IONS part is useless for scf calculation, second your ecutwfc is likely too small.
> What people usually do is to perform runs with different value of ecutwfc and ecutrho and see when the calculation get converged.
> I don't think you have read well enough the tutorials available online.
> Before using TB09 functional you have to make sure everything goes well with a regular one.
> You definitely have to read more about what you are doing.
> 
> 
> On 04/08/2015 01:53 PM, plgong wrote:
> 
> > 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
> > ========================================================================
> > 
> > 
> > 
> > 
> > 
> > _______________________________________________
> > 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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