Re: [Pw_forum] Raman spectra calculation for ZnO in the examples-resubmit

2016-03-10 Thread Paolo Giannozzi 
>From PHonon/examples/REAME:

example05:
This example shows how to use pw.x and ph.x to calculate the Raman
tensor for AlAs.


Paolo

On Thu, Mar 10, 2016 at 6:49 AM, ＷＡＮＧ ＹＵＡＮＱＩＮＧ 
wrote:

> Drear all,
>
> Hi. Sorry to send this email again. I guess last time no one noticed my
> email, so now I send it again.
>
> Today, I examined the examples in PHonon/examples/examples15/. I found one
> problem about the calculation of raman spectra for ZnO. In the reference
> the file "zno.dm.out" writes:
>
> # mode   [cm-1][THz]  IR
> 1  0.000.0.
> 2  0.000.0.
> 3  0.000.0.
> 4  0.000.0.
> 5  0.000.0.
> 6  0.000.0.
> 7 47.341.41930.
> 8105.623.16640.
> 9157.774.73000.
>10214.726.43700.
>11276.278.28250.
>12337.53   10.11890.
>
> In this output I cannot find the intensity of Raman spectra. However, the
> plot program actually try to plot the raman intensity, as shown below:
>
>   plot 'plotdata_zno.dat' u ($2):($3) title ' ZnO-RAMAN' w i lw 2
>
> It puzzles me a a lot. Is the column $3 the Raman intensity? I think it is
> not.
>
> Then, I tried to add "lraman=.true.," in the input for PHonon calculation.
> But it says "no elec. field with metals".
>
> Can anyone tell me how to get the raman intensity?
>
> Thank you in advance.
>
> Best regards,
>
> Yuanqing Wang
>
>
>
>  End of Original Message 
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] Raman spectra calculation for ZnO in the examples-resubmit

2016-03-09 Thread ＷＡＮＧ ＹＵＡＮＱＩＮＧ 
Drear all,

Hi. Sorry to send this email again. I guess last time no one noticed my email, 
so now I send it again. 

Today, I examined the examples in PHonon/examples/examples15/. I found one 
problem about the calculation of raman spectra for ZnO. In the reference the 
file "zno.dm.out" writes:

# mode   [cm-1][THz]  IR
1  0.000.0.
2  0.000.0.
3  0.000.0.
4  0.000.0.
5  0.000.0.
6  0.000.0.
7 47.341.41930.
8105.623.16640.
9157.774.73000.
   10214.726.43700.
   11276.278.28250.
   12337.53   10.11890.

In this output I cannot find the intensity of Raman spectra. However, the plot 
program actually try to plot the raman intensity, as shown below:

  plot 'plotdata_zno.dat' u ($2):($3) title ' ZnO-RAMAN' w i lw 2

It puzzles me a a lot. Is the column $3 the Raman intensity? I think it is not.

Then, I tried to add "lraman=.true.," in the input for PHonon calculation. But 
it says "no elec. field with metals". 

Can anyone tell me how to get the raman intensity?

Thank you in advance.

Best regards,

Yuanqing Wang



 End of Original Message 


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[Pw_forum] Raman spectra calculation for ZnO in the examples

2016-03-03 Thread ＷＡＮＧ ＹＵＡＮＱＩＮＧ 
Drear all,

Hi. First of all, I want to thank Otani sensei. It helps.

Today, I examined the examples in PHonon/examples/examples15/. I found one 
problem about the calculation of raman spectra for ZnO. In the reference the 
file "zno.dm.out" writes:

# mode   [cm-1][THz]  IR
1  0.000.0.
2  0.000.0.
3  0.000.0.
4  0.000.0.
5  0.000.0.
6  0.000.0.
7 47.341.41930.
8105.623.16640.
9157.774.73000.
   10214.726.43700.
   11276.278.28250.
   12337.53   10.11890.

In this output I cannot find the intensity of Raman spectra. However, the plot 
program actually try to plot the raman intensity, as shown below:

  plot 'plotdata_zno.dat' u ($2):($3) title ' ZnO-RAMAN' w i lw 2

It puzzles me a a lot. Is the column $3 the Raman intensity? I think it is not.

Then, I tried to add "lraman=.true.," in the input for PHonon calculation. But 
it says "no elec. field with metals". 

Can anyone tell me how to get the raman intensity?

Thank you in advance.

Best regards,

Yuanqing Wang



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Re: [Pw_forum] Raman Spectra

2015-07-22 Thread Amreen Bano 
Dear All,

   I am working on optical properties of  perovskites. I have
determined graphical behavior of refractive index, extinction coefficient,
reflectivity, energy loss function as a function of frequency. when I move
to absorption coefficient, it needs specific wavelength [image: extinction
absorption coefficient equation]. Can anyone guide me in this path. I just
want to know how to take the value of wavelength in the expression.
Thanks in advance.

On Mon, Jun 15, 2015 at 4:55 PM, Amreen Bano  wrote:

> Respected Sir/Mam,
> I am working on optical properties.
> I have run dynmat.x file and obtained the output below:
>
> # mode   [cm-1][THz]  IR  Raman   depol.fact
> 1   -487.60  -14.6178   37.7287   277.86090.6461
> 2 -0.00   -0.0.334597.41700.7437
> 3 -0.00   -0.0.  8113.29750.7291
> 4 -0.00   -0.0. 25779.90200.7455
> 5  0.000.0.  6417.84420.6634
> 6  0.000.0.   171.70540.6246
> 7  0.000.0. 29050.28080.7489
> 8 56.801.70284.4068273118.78750.7446
> 9160.494.8115   11.3630 55305.28850.7395
>10223.346.69543.8373 91527.11270.7438
>11327.829.82772.9918 21597.63730.7373
>12351.66   10.54241.9769   1081889.82250.7431
>13555.84   16.66373.8963 13013.88340.2450
>14748.23   22.43159.1009  3164.22750.1576
>15790.74   23.70595.1725   764.08950.5078.
> With the 2nd and 5th column i can form raman spectra, but output contains
> very few values which is giving abnormal plot.
> how can i plot a correct and smooth plot for raman spectra.
> please suggest me the correct path.
>
> --
> Amreen Bano
> Department of Physics,
> Barkatullah University,
> Bhopal-462 026
> INDIA
> +91-9993515955
> banoamree...@gmail.com
>



-- 
Amreen Bano
Department of Physics,
Barkatullah University,
Bhopal-462 026
INDIA
+91-7805081167
banoamree...@gmail.com
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Re: [Pw_forum] Raman Spectra

2015-06-29 Thread ashkan shekaari 
Dear amreen
Because of the elimination of the core in pseudopotential methods , these
methods are not accurate enough in optical properties.

Kind regards
Ashkan Shekaari
Tell: +98 933 459 7122; +98 921 346 7384
On Jun 25, 2015 6:43 PM, "ashkan shekaari"  wrote:

> Dear
> Espresso is weak in optical area because of its pseudization method
>
> Kind regards
> Ashkan Shekaari
> Tell: +98 933 459 7122 ; +98 921 346 7384
> Website: http://fizx.blogfa.com
> Skype: ashkan-shekaari
> On Jun 18, 2015 9:32 AM, "Amreen Bano"  wrote:
>
>> Dear all,
>>
>> I am working on optical properties.
>> I have run dynmat.x file and obtained the output below:
>>
>> # mode   [cm-1][THz]  IR  Raman   depol.fact
>> 1   -487.60  -14.6178   37.7287   277.86090.6461
>> 2 -0.00   -0.0.334597.41700.7437
>> 3 -0.00   -0.0.  8113.29750.7291
>> 4 -0.00   -0.0. 25779.90200.7455
>> 5  0.000.0.  6417.84420.6634
>> 6  0.000.0.   171.70540.6246
>> 7  0.000.0. 29050.28080.7489
>> 8 56.801.70284.4068273118.78750.7446
>> 9160.494.8115   11.3630 55305.28850.7395
>>10223.346.69543.8373 91527.11270.7438
>>11327.829.82772.9918 21597.63730.7373
>>12351.66   10.54241.9769   1081889.82250.7431
>>13555.84   16.66373.8963 13013.88340.2450
>>14748.23   22.43159.1009  3164.22750.1576
>>15790.74   23.70595.1725   764.08950.5078.
>> With the 2nd and 5th column i can form raman spectra, but output contains
>> very few values which is giving abnormal plot.
>> how can i plot a correct and smooth plot for raman spectra.
>> please suggest me the correct path.
>>
>> --
>> Amreen Bano
>> Department of Physics,
>> Barkatullah University,
>> Bhopal-462 026
>> INDIA
>> +91-9993515955
>> banoamree...@gmail.com
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
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Re: [Pw_forum] Raman Spectra

2015-06-25 Thread YousafMasood 



 Dear Prof. Nicola,Sorry for asking one more question that relates to Raman calculation in quantum espresso. In the example 15 of the phonon package (related to calculation of Raman and IR spectrum for ZnO and CO2), I do not see any Data column for Raman intensities  for both CO2 and ZnO yet the script mentioned for ploting with the help of gnuplot mentions that the 2nd and 4th column are for wave number cm-1 and Raman intensities respectively. I am using version 5.1 and I have tested CO2, ZnO and Cu2O and but was not able to generate any column for  Raman like Amreen has got. Surely, something wrong with my technique/understanding.Prof. Julen's page shows the plots and the method and I followed it exactly as mentioned on this page (same as in  example 15). http://larrucea.eu/compute-ir-raman-spectra-qe/Best wishesMasoodUNIST, Korea.   Original Message  From : "Nicola Marzari"To : "PWSCF Forum" Subject : Re: [Pw_forum] Raman SpectraDate : 2015/06/25 16:23








Dear Ashkan,





not sure what you mean - optical properties require


TDDFT or GW, and TDDFT is fully integrated in QE, and for GW


one can use both the gamma-point package of Umari, or Yambo on


top of QE.





Amreen is any case asking about Raman, that is vibratonal.


My advice to Amreeen is to focus on phonon calculations first,


since -487 is not really a good result to have for a phonon


frequency.





nicola








On 25/06/2015 16:13, ashkan shekaari wrote:


> Dear


> Espresso is weak in optical area because of its pseudization method


>


> Kind regards


> Ashkan Shekaari


> Tell: +98 933 459 7122 ; +98 921 346 7384


> Website: http://fizx.blogfa.com


> Skype: ashkan-shekaari


>


> On Jun 18, 2015 9:32 AM, "Amreen Bano"  > wrote:


>


> Dear all,


>


> I am working on optical properties.


> I have run dynmat.x file and obtained the output below:


>


> # mode   [cm-1][THz]  IR  Raman   depol.fact


>  1   -487.60  -14.6178   37.7287   277.86090.6461


>  2 -0.00   -0.0.334597.41700.7437


>  3 -0.00   -0.0.  8113.29750.7291


>  4 -0.00   -0.0. 25779.90200.7455


>  5  0.000.0.  6417.84420.6634


>  6  0.000.0.   171.70540.6246


>  7  0.000.0. 29050.28080.7489


>  8 56.801.70284.4068273118.78750.7446


>  9160.494.8115   11.3630 55305.28850.7395


> 10223.346.69543.8373 91527.11270.7438


> 11327.829.82772.9918 21597.63730.7373


> 12351.66   10.54241.9769   1081889.82250.7431


> 13555.84   16.66373.8963 13013.88340.2450


> 14748.23   22.43159.1009  3164.22750.1576


> 15790.74   23.70595.1725   764.08950.5078.


> With the 2nd and 5th column i can form raman spectra, but output


> contains


> very few values which is giving abnormal plot.


> how can i plot a correct and smooth plot for raman spectra.


> please suggest me the correct path.


>


> --


> Amreen Bano


> Department of Physics,


> Barkatullah University,


> Bhopal-462 026


> INDIA


> +91-9993515955


> banoamree...@gmail.com 


>


> ___


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>


>


>


> ___


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--





--


Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL


Director, National Centre for Competence in Research NCCR MARVEL, EPFL


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Re: [Pw_forum] Raman Spectra

2015-06-25 Thread Nicola Marzari 



Dear Ashkan,

not sure what you mean - optical properties require
TDDFT or GW, and TDDFT is fully integrated in QE, and for GW
one can use both the gamma-point package of Umari, or Yambo on
top of QE.

Amreen is any case asking about Raman, that is vibratonal.
My advice to Amreeen is to focus on phonon calculations first,
since -487 is not really a good result to have for a phonon
frequency.

nicola


On 25/06/2015 16:13, ashkan shekaari wrote:
> Dear
> Espresso is weak in optical area because of its pseudization method
>
> Kind regards
> Ashkan Shekaari
> Tell: +98 933 459 7122 ; +98 921 346 7384
> Website: http://fizx.blogfa.com
> Skype: ashkan-shekaari
>
> On Jun 18, 2015 9:32 AM, "Amreen Bano"  > wrote:
>
> Dear all,
>
> I am working on optical properties.
> I have run dynmat.x file and obtained the output below:
>
> # mode   [cm-1][THz]  IR  Raman   depol.fact
>  1   -487.60  -14.6178   37.7287   277.86090.6461
>  2 -0.00   -0.0.334597.41700.7437
>  3 -0.00   -0.0.  8113.29750.7291
>  4 -0.00   -0.0. 25779.90200.7455
>  5  0.000.0.  6417.84420.6634
>  6  0.000.0.   171.70540.6246
>  7  0.000.0. 29050.28080.7489
>  8 56.801.70284.4068273118.78750.7446
>  9160.494.8115   11.3630 55305.28850.7395
> 10223.346.69543.8373 91527.11270.7438
> 11327.829.82772.9918 21597.63730.7373
> 12351.66   10.54241.9769   1081889.82250.7431
> 13555.84   16.66373.8963 13013.88340.2450
> 14748.23   22.43159.1009  3164.22750.1576
> 15790.74   23.70595.1725   764.08950.5078.
> With the 2nd and 5th column i can form raman spectra, but output
> contains
> very few values which is giving abnormal plot.
> how can i plot a correct and smooth plot for raman spectra.
> please suggest me the correct path.
>
> --
> Amreen Bano
> Department of Physics,
> Barkatullah University,
> Bhopal-462 026
> INDIA
> +91-9993515955
> banoamree...@gmail.com 
>
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>
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--
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Director, National Centre for Competence in Research NCCR MARVEL, EPFL
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Re: [Pw_forum] Raman Spectra

2015-06-25 Thread ashkan shekaari 
Dear
Espresso is weak in optical area because of its pseudization method

Kind regards
Ashkan Shekaari
Tell: +98 933 459 7122 ; +98 921 346 7384
Website: http://fizx.blogfa.com
Skype: ashkan-shekaari
On Jun 18, 2015 9:32 AM, "Amreen Bano"  wrote:

> Dear all,
>
> I am working on optical properties.
> I have run dynmat.x file and obtained the output below:
>
> # mode   [cm-1][THz]  IR  Raman   depol.fact
> 1   -487.60  -14.6178   37.7287   277.86090.6461
> 2 -0.00   -0.0.334597.41700.7437
> 3 -0.00   -0.0.  8113.29750.7291
> 4 -0.00   -0.0. 25779.90200.7455
> 5  0.000.0.  6417.84420.6634
> 6  0.000.0.   171.70540.6246
> 7  0.000.0. 29050.28080.7489
> 8 56.801.70284.4068273118.78750.7446
> 9160.494.8115   11.3630 55305.28850.7395
>10223.346.69543.8373 91527.11270.7438
>11327.829.82772.9918 21597.63730.7373
>12351.66   10.54241.9769   1081889.82250.7431
>13555.84   16.66373.8963 13013.88340.2450
>14748.23   22.43159.1009  3164.22750.1576
>15790.74   23.70595.1725   764.08950.5078.
> With the 2nd and 5th column i can form raman spectra, but output contains
> very few values which is giving abnormal plot.
> how can i plot a correct and smooth plot for raman spectra.
> please suggest me the correct path.
>
> --
> Amreen Bano
> Department of Physics,
> Barkatullah University,
> Bhopal-462 026
> INDIA
> +91-9993515955
> banoamree...@gmail.com
>
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[Pw_forum] Raman Spectra

2015-06-17 Thread Amreen Bano 
Dear all,

I am working on optical properties.
I have run dynmat.x file and obtained the output below:

# mode   [cm-1][THz]  IR  Raman   depol.fact
1   -487.60  -14.6178   37.7287   277.86090.6461
2 -0.00   -0.0.334597.41700.7437
3 -0.00   -0.0.  8113.29750.7291
4 -0.00   -0.0. 25779.90200.7455
5  0.000.0.  6417.84420.6634
6  0.000.0.   171.70540.6246
7  0.000.0. 29050.28080.7489
8 56.801.70284.4068273118.78750.7446
9160.494.8115   11.3630 55305.28850.7395
   10223.346.69543.8373 91527.11270.7438
   11327.829.82772.9918 21597.63730.7373
   12351.66   10.54241.9769   1081889.82250.7431
   13555.84   16.66373.8963 13013.88340.2450
   14748.23   22.43159.1009  3164.22750.1576
   15790.74   23.70595.1725   764.08950.5078.
With the 2nd and 5th column i can form raman spectra, but output contains
very few values which is giving abnormal plot.
how can i plot a correct and smooth plot for raman spectra.
please suggest me the correct path.

-- 
Amreen Bano
Department of Physics,
Barkatullah University,
Bhopal-462 026
INDIA
+91-9993515955
banoamree...@gmail.com
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[Pw_forum] Raman Spectra

2015-06-15 Thread Amreen Bano 
Respected Sir/Mam,
I am working on optical properties.
I have run dynmat.x file and obtained the output below:

# mode   [cm-1][THz]  IR  Raman   depol.fact
1   -487.60  -14.6178   37.7287   277.86090.6461
2 -0.00   -0.0.334597.41700.7437
3 -0.00   -0.0.  8113.29750.7291
4 -0.00   -0.0. 25779.90200.7455
5  0.000.0.  6417.84420.6634
6  0.000.0.   171.70540.6246
7  0.000.0. 29050.28080.7489
8 56.801.70284.4068273118.78750.7446
9160.494.8115   11.3630 55305.28850.7395
   10223.346.69543.8373 91527.11270.7438
   11327.829.82772.9918 21597.63730.7373
   12351.66   10.54241.9769   1081889.82250.7431
   13555.84   16.66373.8963 13013.88340.2450
   14748.23   22.43159.1009  3164.22750.1576
   15790.74   23.70595.1725   764.08950.5078.
With the 2nd and 5th column i can form raman spectra, but output contains
very few values which is giving abnormal plot.
how can i plot a correct and smooth plot for raman spectra.
please suggest me the correct path.

-- 
Amreen Bano
Department of Physics,
Barkatullah University,
Bhopal-462 026
INDIA
+91-9993515955
banoamree...@gmail.com
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[Pw_forum] Raman Spectra using fully relativistic pseudopotential

2014-09-02 Thread Chowdhury, Sugata 
Hi All,

Is is possible to calculate the Raman spectra using fully relativistic 
pseudopotential?

Thank you for your help and time.

Best,
SC
The Catholic University of America

[Pw_forum] Raman spectra

2012-10-13 Thread Prasenjit Ghosh 
Dear all,

I have obtained the raman cross-section using ph.x

I want to plot the Intensity vs frequency plot of the raman spectrum. Is
there some executable or flag in the input files which calculates the data
or I need to write a small piece of code to do so?

With regards,

Prasenjit

-- 
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IISER Pune,
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Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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[Pw_forum] Raman spectra with GGA

2012-10-04 Thread Prasenjit Ghosh 
Hi,

Has the Raman spectra with GGA been implemented in QE 5.0.1?

How can one calculate Raman spectra for systems with zero band gap?

With regards,

Prasenjit

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First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

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Fax: +91 (20) 2589 9790
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[Pw_forum] Raman spectra calculation using QE

2011-11-02 Thread 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
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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[Pw_forum] Raman spectra calculation using QE

2011-11-02 Thread 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] Raman spectra calculation using QE

2011-11-01 Thread bhabya sahoo 
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
>
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[Pw_forum] Raman spectra calculation using QE

2011-11-01 Thread Paolo Giannozzi 

On Oct 31, 2011, at 21:40 , wumindt2 wrote:

> And what's the meaning of the [depol] column?

depolarization ratio

P.
---
Paolo Giannozzi, Dept of Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

[Pw_forum] Raman spectra calculation using QE

2011-11-01 Thread wumindt2 
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] Raman spectra calculatio using QE

2011-10-28 Thread Paolo Giannozzi 
On Fri, 2011-10-28 at 08:54 +0800, wumindt2 wrote:

> But how can i get the Raman spectra from the output file?
> Where is the Raman intensity?

example15

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

[Pw_forum] Raman spectra calculatio using QE

2011-10-28 Thread wumindt2 
Thanks.
I ran sih4.scf.in and sih4.nm.in and got the output files.
But how can i get the Raman spectra from the output file? Where is the Raman 
intensity?


Min Wu


>From: "GAO Zhe" 
>Reply-To: PWSCF Forum 
>To: "PWSCF Forum" 
>Subject: Re: [Pw_forum] Raman spectra calculatio  using QE
>Date: Thu, 27 Oct 2011 14:29:20 +0800 (CST)
>

If you are using K_POINTS gamma in scf but still wanna use ph.x for further 
calculaiton, why not try changing K_POINTS gamma to:
K_POINTS
1
0.0  0.0  0.0
Or, you can using phcg.x as the follower of K_POINTS gamma case.


--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea


At 2011-10-27 04:36:00,wumindt2  wrote:

Dear All,

Is there anyone have done Raman spectra using QE?
I tried to run the SiH4 example which could be downloaded from the QE website.
The process i did is very simple, after scf calculation using the defalt 
sih4.scf.in file, i ran
the sih4.nm.in file using ph.x. 
But i got an error as " cannot start from pw.x data file using Gamma-point 
tricks".

So what's wrong with my calculation? 
Thanks for any help!

Best regards,

Min WU






! 
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[Pw_forum] Raman spectra calculatio using QE

2011-10-27 Thread GAO Zhe 
If you are using K_POINTS gamma in scf but still wanna use ph.x for further 
calculaiton, why not try changing K_POINTS gamma to:
K_POINTS
1
0.0  0.0  0.0
Or, you can using phcg.x as the follower of K_POINTS gamma case.


--
GAO Zhe
CMC Lab, MSE, SNU, Seoul, S.Korea


At 2011-10-27 04:36:00,wumindt2  wrote:
Dear All,

Is there anyone have done Raman spectra using QE?
I tried to run the SiH4 example which could be downloaded from the QE website.
The process i did is very simple, after scf calculation using the defalt 
sih4.scf.in file, i ran
the sih4.nm.in file using ph.x.
But i got an error as " cannot start from pw.x data file using Gamma-point 
tricks".

So what's wrong with my calculation?
Thanks for any help!

Best regards,

Min WU
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[Pw_forum] Raman spectra calculatio using QE

2011-10-27 Thread wumindt2 
Dear All,

Is there anyone have done Raman spectra using QE?
I tried to run the SiH4 example which could be downloaded from the QE website.
The process i did is very simple, after scf calculation using the defalt 
sih4.scf.in file, i ran
the sih4.nm.in file using ph.x. 
But i got an error as "  cannot start from pw.x data file using Gamma-point 
tricks".

So what's wrong with my calculation? 
Thanks for any help!

Best regards,

Min WU
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[Pw_forum] Raman Spectra of Molecular Crystals

2011-08-29 Thread "Kacper Drużbicki" 
Dear QE Users,

My name is Casper and I am a newbie in Quantum Espresso with some experience in 
modeling with other periodic codes (mainly CASTEP and DMOL3). Please forgive me 
bothering you with my question. I don't want to spam QE maillist, but I would 
like to kindly ask someone for some help in modeling of vibrational spectra of 
molecular crystals. Could anyone send me any exemplary input which allows to 
compute IR and Raman spectra of any simple system? I am rather disoriented 
while reading some manuals etc. and I am not sure how to start. I would really 
appreciate your help. 

With best wishes,
Casper  

Kacper Dru?bicki,
Faculty of Chemistry,
Department of Chemical Physics,
Jagiellonian University,
Ingardena Street 3, 30-060 Krak?w, Poland
phone: +48 12 6632265

[Pw_forum] Raman spectra of amorphous materials

2007-01-17 Thread li niu 
Dear all,
   
  My question is: can PWSCF code be used to calculate Raman
spectrum of amorphous materials? How to do ?Any help would
be appreciate much!
  best regards!
   
   niuli


-
 Mp3???-???   
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[Pw_forum] Raman spectra of amorphous materials

2007-01-17 Thread Nicola Marzari 
See Paolo Umari phd:

http://library.epfl.ch/theses/?nr=2774

li niu wrote:
> Dear all,
>  
> My question is: can PWSCF code be used to calculate Raman
> spectrum of amorphous materials? How to do ?Any help would
> be appreciate much!
> best regards!
>  
>  niuli
> 
> 
> Mp3???-??? 
> 


-- 
-
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu