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

[Ganjar Kurniawan]

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
>>
>>
>>
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>
>
>
>--
>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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