[Pw_forum] A question about the Ph.x code.

[Filipe Camargo Dalmatti Alves Lima]

Dear Claudio,

When I set epsil=.true., I receive this error:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from phq_readin : error #         1
     no elec. field with metals
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

I think it is happening because I am using typical configuration to
converge metallic systems
(occupations='smearing',    smearing='gaussian',  degauss=0.008,)
Otherwise, I can't achieve the scf convergence.

Best regards,

-- 
_________________________________________
Filipe Camargo Dalmatti Alves Lima
PhD Student
University of São Paulo, Physics Institute, Materials Physics
Department, Nanomol Group, Brazil.
Phones:    (11) 3091-6881  (USP)
                (11) 8249-4628 (TIM)



On Wed, Jul 18, 2012 at 8:42 AM, Claudio Perottoni <caperott at ucs.br> wrote:
> Dear Filipe,
>
> Try setting  epsil=.true. in your input file.
>
> Regards,
>
> Claudio
>
>
> On 17-Jul-12 20:45, Filipe Camargo Dalmatti Alves Lima wrote:
>> Dear QE users,
>>
>> I am having a problem regarding the ph.x /dynmat codes,
>>
>> I am investigating an oxide cluster containing metal ions using a
>> supercell approach (at least 6A of vaccum in all directions).
>> I couldn't converge the system without the "smearing" option (which is
>> normally used to treat metal systems) even though my system has a gap.
>> Due to the supercell approach, I have chosen only gamma k-point.
>>
>> When I submit the ph.x, it finishes without any error or warning message.
>> However, when I calculate the dynmat to extract the results, it
>> doesn't show me the IR activity
>>
>> I have attached below a part of the dynmat result.
>>
>> Do you know any hints am I doing wrongly? I am using the QE version
>> 5.0, US-PP and PBE Exc.
>>
>> Thank you for your attention,
>> This is my first time investigating IR properties.
>> (I studied the examples within the QE folder and the tutorials in the
>> QE website. )
>>
>> Best regards,
>> ________________________________________
>> Filipe Camargo Dalmatti Alves Lima
>> PhD Student
>> University of São Paulo, Physics Institute, Materials Physics
>> Department, Nanomol Group, Brazil.
>>
>> ########################################################
>>
>>      ...Force constants read
>>       ...epsilon and Z* not read (not found on file)
>>       A direction for q was not specified:TO-LO splitting will be absent
>>       Max |d(i,j)-d*(j,i)| =  0.058265
>>       Max |d(i,j)-d*(j,i)|/|d(i,j)|: 189.4604%
>>
>>       Polarizability (A^3 units)
>>       multiply by 1.000000 for Clausius-Mossotti correction
>>           0.000000    0.000000    0.000000
>>           0.000000    0.000000    0.000000
>>           0.000000    0.000000    0.000000
>>
>>       IR activities are in (D/A)^2/amu units
>>
>> # mode   [cm-1]    [THz]      IR
>>      1   -214.16   -6.4202    0.0000
>>      2   -177.79   -5.3300    0.0000
>>      3   -148.87   -4.4631    0.0000
>>      4   -123.72   -3.7090    0.0000
>>      5   -110.65   -3.3173    0.0000
>>      6    -94.07   -2.8201    0.0000
>>      7    -88.21   -2.6445    0.0000
>>      8    -84.06   -2.5200    0.0000
>>      9    -76.63   -2.2974    0.0000
>>     10    -75.77   -2.2717    0.0000
>>     11    -68.21   -2.0449    0.0000
>>      ...
>> ################## my ph.x input #################
>>
>>   &inputph
>>    tr2_ph=1.0d-14,
>>    prefix='NbO_opt',
>>    amass(1)=15.99,
>>    amass(2)=92.92,
>>    epsil=.false.,
>>    trans=.true.,
>>    fildyn='NbO_opt.dyn',
>>    niter_ph=100,
>>    recover=.true.,
>>   /
>>   0.0 0.0 0.0
>> _______________________________________________
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>> Pw_forum at pwscf.org
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>
> --
> ******************************************************************
> Dr. Cláudio A. Perottoni
>
> Universidade de Caxias do Sul
> Centro de Ciências Exatas e Tecnologia
> Rua Francisco Getúlio Vargas, 1130
> 95070-560 Caxias do Sul - RS - Brazil
> Phone: +55 54 3218 2607
> http://www.ucs.br/ccet/defq/caperott/
> ******************************************************************
>
>
>
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