[Pw_forum] Tb09-MetaGGA convergence problem

Éric Germaneau germaneau at sjtu.edu.cn
Thu Apr 9 09:29:57 CEST 2015


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.cn P:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn
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