[Pw_forum] Tb09-MetaGGA convergence problem
plgong
plgong at theory.issp.ac.cn
Thu Apr 9 10:29:50 CEST 2015
Dear Éric Germaneau,
I use TB09 to calculate the gap of black phosphorus. I read some paper of using mBJ and
they showed good results in agreement with experimental results. They used PAW with mBj using
VASP soferware, thus, I want to make it come true in QE.
Truely
PL Gong
> -----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
>
> Some PP will work some won't.
> Do everything go well using other GGA or LDA functionals?
> What do you want to use TB09 for ? and Why?
> It's very tricky to use it you know.
>
>
> On 04/09/2015 02:46 PM, plgong wrote:
>
> > 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
> > ========================================================================
> >
> >
> >
> >
> >
> > _______________________________________________
> > 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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