[Pw_forum] Tb09-MetaGGA convergence problem
germaneau at sjtu.edu.cn
Wed Apr 8 04:12:16 CEST 2015
i'm not sure whether you are using the TB09, check the beginning of the
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
>> 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>
>> 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,
>>> calculation = 'scf' ,
>>> restart_mode = 'from_scratch' ,
>>> outdir = './tmp' ,
>>> pseudo_dir = './' ,
>>> prefix = 'graphene' ,
>>> ibrav =0,
>>> nat = 2
>>> ntyp = 1,
>>> ecutwfc= 60
>>> nosym = .false. ,
>>> tot_charge = 0.000000,
>>> occupations = 'fixed', nbnd=24
>>> conv_thr = 1.D-7 ,
>>> mixing_mode = 'plain' ,
>>> mixing_beta = 0.1D0 , mixing_ndim=12
>>> diagonalization = 'cg' ,
>>> ion_dynamics = 'bfgs' ,
>>> pot_extrapolation = 'second_order' ,
>>> wfc_extrapolation = 'second_order' ,
>>> Si 12.01000 Si.pz-vbc.UPF
>>> K_POINTS automatic
>>> 12 12 12 0 0 0
>>> 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
>> 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
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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