[Pw_forum] Tb09-MetaGGA convergence problem
Éric Germaneau
germaneau at sjtu.edu.cn
Thu Apr 9 03:01:00 CEST 2015
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.cn P:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn
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