Hi, <br>
save the data in a file, let's name it archive.dat<br><br>call gnuplot with the command of the same name. Inside the gnuplot terminal, <br>
plot "archive.dat" using 2:5 with impulses<br>or <br>plot "archive.dat" u 2:5 w i <br><br>that will produce a plot of vertical lines. If you want a continuous curve, you need to write your own program. I know no utility in Quantum ESRESSO to do that. Any user of Quantum ESPRESSO and similar non-commercial packages needs to write, and enjoy doing it :-), some small programs to analize the output data. <br>
<br>Yoy have asked for a GGA pseudopotential, but take into account that the PHONON code calculates the Raman spectra only for LDA and norm conserving pseudopotentials. <br><br>I guess that vdW interaction is important for soft modes, or at least to have an apropriate strucuture with minimal energy, otherwise there are imaginary frequencies. Graphene is a famous case where vdW is important. <br>
<br>best regards<br>Eduardo Menendez Proupin<div>Departamento de Química Fisica Aplicada<br>Facultad de Ciencias<br>Universidad Autónoma de Madrid<br>28049 Madrid, Spain<br></div><div>Phone: +34 91 497 6706</div><br><br><br>
---------- Mensaje reenviado ----------<br>From: Kondaiah Samudrala <<a href="mailto:konda.physics@gmail.com">konda.physics@gmail.com</a>><br>To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Cc: <br>
Date: Mon, 23 Jan 2012 15:45:23 +0530<br>Subject: [Pw_forum] Regarding raman spectra<br><br> Dear all,<br> I get the result of cross section of Raman and IR. The results are: <br><br># mode [cm-1] [THz] IR Raman depol<br>
1 0.00 -0.0001 0.0000 0.0000 0.7298<br>
2 0.00 0.0000 0.0000 0.0000 0.4596<br> 3 0.00 0.0000 0.0000 0.0000 0.3769<br> 4 72.48 <a href="tel:2.1728%C2%A0%C2%A0%C2%A0%200.2093" value="+12172802093" target="_blank">2.1728 0.2093</a> 0.0000 0.7221<br>
5 181.80 5.4503 0.0000 1725.7832 0.7500<br>
6 216.89 6.5023 0.0000 2083.4500 0.7500<br> 7 363.65 10.9021 0.0000 91729.5039 0.2795<br> 8 396.95 11.9001 0.0000 104976.3780 0.7500<br> 9 420.27 12.5992 0.0000 0.0000 0.6389<br>
10 425.05 12.7427 0.0000 1248.5419 0.7500<br> 11 451.38 13.5321 0.0000 329620.4654 0.3306<br> 12 460.15 13.7949 0.1942 0.0000 0.3225<br><br> <br>
The result of raman data are very well compared with the experimental
result. But I am not able to plot Raman spectrum with this o/p using
XMGRACE.<br>
<br> Please give me suggetion for plot raman spectra. Here with i
attached direct plot of my trail with xmgrace (2 and 5th colums) .<br><br> What is the meaning of cross section in this calculation? <br> <br>
Please provide norm conserving pseudopotential for phosphorus using GGA
(PBE or PW91) XC-functional ( Using LDA-CAPZ is already in website). <br>
<br> Finally, for structural properties semiemperical correction
of Vdw interactions plays very importent role. But, Is there any
influence of semiemperical correction to Vdw interaction on
vibrational properties???? .<br>
<br> I appreciate to all your instructions. <br> <br> with regards<br> S.Appalakondaiah<br> Research Schloar<br> University of hyderabad<br> Hyderabad<br> India<br clear="all"><br>-- <br><div><br></div>
<div><br></div><br><div><br></div><div>On leave from: Departamento de Fisica, Facultad de Ciencias, Universidad de Chile URL: <a href="http://fisica.ciencias.uchile.cl/%7Eemenendez" target="_blank">http://fisica.ciencias.uchile.cl/~emenendez</a><div>
<br></div><div><span style="font-family:sans-serif;font-size:13px;line-height:19px">"<i>Padece, espera y trabaja para gentes que nunca conocerá y que a su vez padecerán, esperarán y trabajarán para otros, que tampoco serán felices, pues el hombre ansía siempre una felicidad situada más allá de la porción que le es otorgada. Pero la grandeza del hombre está precisamente en querer mejorar lo que es. En imponerse Tareas. En el Reino de los Cielos no hay grandeza que conquistar, puesto que allá todo es jerarquía establecida, incógnita despejada, existir sin término, imposibilidad de sacrificio, reposo y deleite. Por ello, agobiado de penas y de Tareas, hermoso dentro de su miseria, capaz de amar en medio de las plagas, el hombre puede hallar su grandeza, su máxima medida en el Reino de este Mundo</i>".</span></div>
<div><span style="font-family:sans-serif;font-size:13px;line-height:19px">Alejo Carpentier, El reino de este mundo, (1949).</span></div><div><font face="sans-serif"><span style="line-height:19px"><br></span></font></div><div>
<font face="sans-serif"><span style="line-height:19px">Translate from spanish here <a href="http://translate.google.com/?hl=&ie=UTF-8&text=&sl=es&tl=en" target="_blank">http://translate.google.com/?hl=&ie=UTF-8&text=&sl=es&tl=en</a></span></font></div>
</div><br>