[Pw_forum] Raman spectra calculation using QE

[bhabya sahoo]

can u tell me how raman intensity is calculated
because in example IR intensity is given in example 9

On Tue, Nov 1, 2011 at 2:10 AM, wumindt2  wrote:

> Dear All,
>
> I calculated the Raman intensity of quartz and got the result shown below.
> To plot the Raman spectra, colume [cm-1] should be the x axis, is colume
> [Raman]
> exactly the y axis?  And what's the meaning of the [depol] colume?
>
> By the way, since epsil can only be calculated at q=0, does it mean there
> is no convergence test of Raman spectra with respect to q point?
>
> Thanks for any help!
> "
> IR cross sections are in (D/A)^2/amu units
> Raman cross sections are in A^4/amu units
> multiply Raman by 0.435857 for Clausius-Mossotti correction
>
> #  mode   [cm-1] [THz]  IR   Raman depol
>1  0.000.0.117648.24780.0796
>2  0.000.0. 54851.87790.0878
>3  0.000.0.  5721.38990.1088
>4  0.000.0. 27197.63830.0792
>5  0.000.0.147366.77430.0728
>6  0.000.0. 79591.10520.0839
>7134.344.02730.0005 11088.31620.6209
>8240.107.19810.1622 16185.77660.1558
>9241.217.23130.2024 24875.87730.1058
>   10314.539.42933.0075  5175.33550.2916
>   11328.759.85570.1138 17701.21400.6847
>   12346.33   10.38273.1900 13146.61410.1307
>   13390.34   11.70200.1564 53220.00700.0658
>   14405.27   12.14969.5614  5754.01260.2673
>   15434.56   13.02775.7052303619.78840.0609
>   16470.12   14.09385.8666  2135.04500.5859
>   17551.14   16.52275.7194  5307.84460.7482
>   18663.69   19.89692.9906 11422.03260.7170
>   19664.81   19.93040.5153 14523.92400.4764
>   20679.62   20.3742   16.2637  2261.00760.2333
>   21745.02   22.33518.9307157046.73560.1277
>   22835.16   25.0373   11.9576  5478.45320.6700
>   23924.96   27.7294   18.0245 18670.74830.2741
>   24985.40   29.5415   40.4317 10913.62350.3922
>   25996.49   29.8738   20.1984 46086.85530.5930
>   26   1052.71   31.5592   13.6824 14469.33200.4908
>   27   1069.38   32.05910.0030 39309.33120.7484
>
> Min WU
> University of Saskachewan, Cananda
> ___
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[Pw_forum] Raman spectra calculation using QE

[Sanjeev Gupta]

see the examples of espresso. there u can find the answer of your question.

wishes
SKG

On Tue, Nov 1, 2011 at 9:56 AM, bhabya sahoo  wrote:

> can u explain me the procedure for calculating ramman spectra in esp[resso
>
> i am a new user
>
>
>
>
>
>
> b d sahoo
> mumbai barc
>
>
> On Tue, Nov 1, 2011 at 2:10 AM, wumindt2  wrote:
>
>> Dear All,
>>
>> I calculated the Raman intensity of quartz and got the result shown below.
>> To plot the Raman spectra, colume [cm-1] should be the x axis, is colume
>> [Raman]
>> exactly the y axis?  And what's the meaning of the [depol] colume?
>>
>> By the way, since epsil can only be calculated at q=0, does it mean there
>> is no convergence test of Raman spectra with respect to q point?
>>
>> Thanks for any help!
>> "
>> IR cross sections are in (D/A)^2/amu units
>> Raman cross sections are in A^4/amu units
>> multiply Raman by 0.435857 for Clausius-Mossotti correction
>>
>> #  mode   [cm-1] [THz]  IR   Raman depol
>>1  0.000.0.117648.24780.0796
>>2  0.000.0. 54851.87790.0878
>>3  0.000.0.  5721.38990.1088
>>4  0.000.0. 27197.63830.0792
>>5  0.000.0.147366.77430.0728
>>6  0.000.0. 79591.10520.0839
>>7134.344.02730.0005 11088.31620.6209
>>8240.107.19810.1622 16185.77660.1558
>>9241.217.23130.2024 24875.87730.1058
>>   10314.539.42933.0075  5175.33550.2916
>>   11328.759.85570.1138 17701.21400.6847
>>   12346.33   10.38273.1900 13146.61410.1307
>>   13390.34   11.70200.1564 53220.00700.0658
>>   14405.27   12.14969.5614  5754.01260.2673
>>   15434.56   13.02775.7052303619.78840.0609
>>   16470.12   14.09385.8666  2135.04500.5859
>>   17551.14   16.52275.7194  5307.84460.7482
>>   18663.69   19.89692.9906 11422.03260.7170
>>   19664.81   19.93040.5153 14523.92400.4764
>>   20679.62   20.3742   16.2637  2261.00760.2333
>>   21745.02   22.33518.9307157046.73560.1277
>>   22835.16   25.0373   11.9576  5478.45320.6700
>>   23924.96   27.7294   18.0245 18670.74830.2741
>>   24985.40   29.5415   40.4317 10913.62350.3922
>>   25996.49   29.8738   20.1984 46086.85530.5930
>>   26   1052.71   31.5592   13.6824 14469.33200.4908
>>   27   1069.38   32.05910.0030 39309.33120.7484
>>
>> Min WU
>> University of Saskachewan, Cananda
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
*Dr. Sanjeev Kumar Gupta*
*Post Doctoral Fellow,
(Ministry of New and Renewable Energy)
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, India*
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[Pw_forum] Pw_forum Digest, Vol 53, Issue 3

[nicolas bruno]

Dear Arles,

I do a relax calculations
N. Bruno PhD student

2011/11/1 

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> Today's Topics:
>
>   1. Structural properties (nicolas bruno)
>   2. Re: Structural properties (Arles V. Gil Rebaza)
>   3. Berry phase electric field calculations with empty bands
>  (Alexander Urban)
>   4. Re: Berry phase electric field calculations with emptybands
>  (Paolo Giannozzi)
>   5. Re: Berry phase electric field calculations with empty bands
>  (Alexander Urban)
>   6. Re: Zn NC_PP from qe-forge (Nichols A. Romero)
>   7. conflicting values icorr /igcx (J?rg Buchwald)
>   8. Re: Pw_forum Digest, Vol 53, Issue 1 (bahaareh tavakoli nejad)
>   9. (no subject) (F Anis)
>
>
> --
>
> Message: 1
> Date: Tue, 1 Nov 2011 13:07:21 +0100
> From: nicolas bruno 
> Subject: [Pw_forum] Structural properties
> To: pw_forum at pwscf.org
> Message-ID:
> >
> Content-Type: text/plain; charset=ISO-8859-1
>
> Dear all,
>
> I am a new user of  QE and I want to calculate the structural
> properties for AlN, could someone direct me for this in particular how
> interpret the output to get the lattice parameter?
> Thanks in advance.
>
>
> --
>
> Message: 2
> Date: Tue, 1 Nov 2011 10:19:55 -0200
> From: "Arles V. Gil Rebaza" 
> Subject: Re: [Pw_forum] Structural properties
> To: PWSCF Forum 
> Message-ID:
> >
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Nicolar, what kind of calculate are you doing..?? relax or vc-relax
> ..??
>
> Please write your affiliation
>
> PhD std Arles V. Gil Rebaza
> IFLP - Argentina
>
> 2011/11/1 nicolas bruno 
>
> > Dear all,
> >
> > I am a new user of  QE and I want to calculate the structural
> > properties for AlN, could someone direct me for this in particular how
> > interpret the output to get the lattice parameter?
> > Thanks in advance.
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
> --
> ###->   Arles V.   <-###
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> Message: 3
> Date: Tue, 01 Nov 2011 14:38:54 +0100
> From: Alexander Urban 
> Subject: [Pw_forum] Berry phase electric field calculations with empty
>bands
> To: Pw_forum at pwscf.org
> Message-ID: <4EAFF66E.6040004 at chemie.uni-erlangen.de>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
> Dear Quantum Espresso users,
>
> is it possible to perform Berry phase electric field calculations for a
> periodic insulator including empty bands (1) in principle and (2) using
> PWSCF?
>
> I know how to do Berry phase electric field calculations with PWSCF
> (using the `lelfield' keyword) and I also verified the polarizations of
> a number of isolated systems with the results of the sawtooth potential
> (using the `tefield' keyword).  But when I include unoccupied bands, by
> setting `nbnd' to a value larger than nelec/2, the polarization in the
> output does not look reasonable anymore and does not converge.  However,
> the SCF loop converges and also the eigenvalues (i.e. the band
> structures) look fine.
>
> In the PWSCF source code (QE version 4.3.2), namely in
> `c_phase_field.f90', I found the following lines of code:
>
> !  --- Check that we are working with an insulator with no empty bands ---
>IF ((degauss > 0.01d0) .OR. (nbnd /= nelec/2)) &
> WRITE (stdout,*) 'PAY ATTENTION: EL FIELD AND OCCUPATIONS'
>!  CALL errore('c_phase', &
>!'Polarization only for insulators and no empty bands',1)
>
> The call to the `errore' subroutine is commented out, how do I have to
> interpret this?  Does not the electric polarization only depend on the
> occupied bands, anyway?  Can I trust the SCF wavefunctions?
>
> Sorry for the long e-mail,
>
> Alex
>
>
> --
>
> Alexander Urban (PhD student)
> Interdisciplinary Center for Molecular Materials (ICMM)
> Computer Chemistry Center (CCC)
> University of Erlangen-Nuremberg
> Germany
>
>
>
> --
>
> Message: 4
> Date: Tue, 1 Nov 2011 16:11:27 +0100

[Pw_forum] electron-phonon calculations

[Elie Moujaes]

Dear all,

I have relaxed the system I am working on with 8 points using shifted x and y 
axes, namely :

K_POINTS {AUTOMATIC}

2 8 1  1 1 0

with a pressure =0.06 Kbars.

My aim is to do electron phonon calculations; however here, we need to use 
unshifted axes with denser points; I used

K_POINTS {AUTOMATIC}

2 16 1  1 1 0

The pressure on the system in this case was 0.1 Kbars (shifting a bit from the 
0.06 Kbars in the first case). My question is is it ok to do that and will the 
forces have severe changes (I forgot to print the forces) or should I have 
relaxed the system in the first place with unshifted axes?

Regards

Elie Moukaes
University of Nottingham
UK

  
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[Pw_forum] Question regarding stars in postscript band plots

[Paolo Giannozzi]

On Wed, 2011-11-02 at 09:04 -0400, ?ric Germaneau wrote:

> When I generate postscript band plots I noticed that above a certain
> value energies (y axis) are replaced by "*".
> So, I'm just wondering whether there is a way to get rid of them
>  and actually print the numerical values.

modify the format

P.
-- 
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy

[Pw_forum] Question regarding stars in postscript band plots

[Éric Germaneau]

Dear all,

When I generate postscript band plots I noticed that above a certain 
value energies (y axis) are replacedd by "*".
So, I'm just wondering whether there is a way to get ride of them and 
actually print the numerical values.
Thank you,

?ric.

-- 
/Be the change you wish to see in the world
/ --- Mahatma Gandhi ---

Dr. ?ric Germaneau 
<http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986>

Graduate University of Chinese Academy of Sciences
College of Physical Sciences
Yuquan Road 19A
Beijing 100049
China

/Please, if possible, don't send me MS Word or PowerPoint attachments
Why? See: http://www.gnu.org/philosophy/no-word-attachments.html /

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[Pw_forum] conflicting values icorr /igcx

[Jörg Buchwald]

Am Tue, 1 Nov 2011 22:04:42 +0100
schrieb Paolo Giannozzi :

> 
> On Nov 1, 2011, at 20:19 , joerg.buchwald at iom-leipzig.de wrote:
> 
> > I'm using QE 4.3.2 and as pseudopotentials, i tried nearly all ncpp
> > which are in the pseudo package from the QE site: e.g. Al.pbe- 
> > rrkj.UPF,
> > Al.pz-vbc.UPF, O.blyp-mt.UPF, O.pz-mt.UPF.
> 
> if you use PP generated with different XC, you need to specify which
> XC you want with input variable "input_dft". It works for me (see
> attached)

Thanks,
that's actually logical.
cheers,
j?rg