[Pw_forum] convergence is not achieved, please help!!!

[Giuseppe Mattioli]

Dear Ganjar

> About the parameter of pseudopotential, Prevously I have calculate  
> LiFeSiO4 with the same parameters that I use here and the  
> calculation is succesfull. But I dont know why for this case is not.

This is very strange... You are using norm conserving pseudopotentials  
(mt indicates a Martins-Troullier norm conserving pseudopotential)  
which should be quite hard. They should require (at least) ecutwfc >=  
100, but you should check the convergence wrt ecutwfc, and I would not  
be surprised by a final ecutwfc=140~150.

HTH

Giuseppe

Giuseppe Mattioli
ISM-CNR
Italy

Quoting Ganjar Kurniawan <zargan88 at yahoo.com>:

> Thanks for the suggestions.....
> I have checked the structure using Xcrysden and then compared with  
> the literature. I find that there is no problem with the structure,  
> so I`m sure that the it is right.
> About the parameter of pseudopotential, Prevously I have calculate  
> LiFeSiO4 with the same parameters that I use here and the  
> calculation is succesfull. But I dont know why for this case is not.
>
>
>
>
> On Friday, 29 November 2013 4:46 PM, Vikan Manmathan  
> <vikanmanmathan1 at gmail.com> wrote:
>
> Dear Ganjar Kurniawan,
> Read the input structure first.
> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#id3119661
> Try to visualize the structure before running the calculations,  
> using some graphical software like Xcrysden.
>
>
>
>
> On Fri, Nov 29, 2013 at 1:37 PM, Axel Kohlmeyer <akohlmey at gmail.com> wrote:
>
> On Fri, Nov 29, 2013 at 8:20 AM, Ganjar Kurniawan <zargan88 at yahoo.com> wrote:
>>> Dear QE user...
>>> I`m trying to optimize geometry of Li2FeSiO4 structure using 'relax', but
>>> the result said that the " convergence NOT achieved after 100 iterations:
>>> stopping ". I have used the atomic position from the literature.
>>> here it is the input that i use
>>
>> hmm... you seem to be using norm-conserving pseudopotentials, but use
>> wavefunction/density cutoff values that are commonly used for
>> ultra-soft pseudo-potentials. is there are specific reason for this?
>>
>> axel.
>>
>>
>>
>>> &CONTROL
>>>  calculation = 'relax',
>>>  restart_mode = 'from_scratch',
>>>  nstep = 50
>>>  outdir = '/home/ganjar/Li2FeSiO4/pmn21/normal/relax'
>>>  pseudo_dir = '/share/apps/espresso-5.0.2/pseudo',
>>>  prefix='files_lar'
>>>  tprnfor = .true.
>>>  tstress = .true.
>>>  etot_conv_thr = 1.0D-4, forc_conv_thr = 1.0D-2
>>> /
>>> &SYSTEM
>>> ibrav=0, a = 6.3219, b = 5.3935, c = 4.9939, cosAB = 0, cosAC = 0, cosBC =
>>> 0, nat = 16, ntyp = 4, ecutwfc = 30, ecutrho = 240,
>>>  occupations = 'smearing', smearing='marzari-vanderbilt', degauss= 0.015,
>>> nspin=1
>>> /
>>> &ELECTRONS
>>>
>>>  conv_thr = 1.0D-8
>>>  diagonalization = 'david',  mixing_beta = 0.7, startingpot = 'atomic',
>>> startingwfc = 'random', tqr = .true.
>>> /
>>> &IONS
>>>  ion_dynamics = 'bfgs'
>>> /
>>> ATOMIC_SPECIES
>>>  Li  6.9410  Li.pbe-mt_fhi.UPF
>>>  Fe  55.847  Fe.pbe-mt_fhi.UPF
>>>  Si  28.085  Si.pbe-mt_fhi.UPF
>>>  O   15.999  O.pbe-mt_fhi.UPF
>>> CELL_PARAMETERS alat
>>>
>>>  1.000   0.000   0.000
>>>  0.000   1.000   0.000
>>>  0.000   0.000   1.000
>>>
>>> ATOMIC_POSITIONS alat
>>>
>>> Li  0.2498  0.3307  0.8023
>>> Li  0.2501  0.6693  0.3023
>>> Li  0.7498  0.6693  0.3023
>>> Li  0.7501  0.3307  0.8023
>>> Fe  0.5000  0.8261  0.7960
>>> Fe  0.0000  0.1738  0.2960
>>> Si  0.0000  0.8297  0.8112
>>> Si  0.5000  0.1702  0.3112
>>> O   0.2145  0.6849  0.7013
>>> O   0.2854  0.3150  0.2013
>>> O   0.7145  0.3150  0.2013
>>> O   0.7854  0.6849  0.7013
>>> O   0.0000  0.1231  0.7118
>>> O   0.5000  0.8768  0.2118
>>> O   0.5000  0.1794  0.6417
>>> O   0.0000  0.8205  0.1417
>>>
>>> K_POINTS automatic
>>> 2 4 4 0 0 0
>>>
>>> what wrong with my input???
>>> anybody can correct it??
>>>
>>> Best regard
>>> Ganjar Kurniawan
>>> Bandung Institute of Technology, Indonesia
>>>
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>>
>> --
>> Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
>> International Centre for Theoretical Physics, Trieste. Italy.
>>
>> _______________________________________________
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>>
>
>
> --
>
> NANDHA KUMAR V.
> Research scholar,
>
> IISER, PUNE.
>
>
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    Giuseppe Mattioli
    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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