[Pw_forum] Tb09-MetaGGA convergence problem

[Éric Germaneau]

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
> ========================================================================
>
>
>
>
>
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-- 
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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