<div dir="ltr">Dear all!<div><br></div><div>During my TDFPT calcs(TDDFPT package) , i succeed to have the response charge, polarizability tensor and dipole strength. Have a question about post processing of data and it seems that some information reported within the manual PDF file is missing in output ,i.<b>e absorption coefficient</b>( i have installed the corrections suggested september 2015 posted by Lurii yesterday) ></div><div><br></div><div>In the output file of spectrum.x, there are lines in the format (here ipol = 4) ></div><div><br></div><div><div>chi_1_1= 0.349999999999973E+01 -.603110227199993E+02 0.213842234462026E+01</div></div><div>....</div><div>S(E) =0.349999999999973E+01 0.324558683158170E+01</div><div><br></div><div>according to manual PDF file, the second, third and forth columns correspond to frequency, real and imaginary parts of dipole polarizability. There is no alpha_line in the file for absorption coefficient! and What about S(E)? the two values correspond to the investigated dipole strength and the one calculated from sum rule? </div><div><br></div><div>The second question arises: why the frequency column in chi_i_j (second column) is equal to the S(E) always?</div><div>I expect that the program calculate the different transitions from VB to CB with my fixed input frequency (in this case equivalent to 395 nm) and then report different S(E) corresponding to different transitions with FIXED frequency mentioned in input file!</div><div><br></div><div>Thanks alot </div><div>Best Regards</div><div>Meysam</div><div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Sep 15, 2015 at 3:20 PM, meysam pazoki <span dir="ltr"><<a href="mailto:meysam.pazoki@gmail.com" target="_blank">meysam.pazoki@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Thanks a lot Luri! <div><br><div>My Best Regards</div><span class="HOEnZb"><font color="#888888"><div>/Meysam</div></font></span></div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Sep 15, 2015 at 3:11 PM, Iurii Timrov <span dir="ltr"><<a href="mailto:itimrov@sissa.it" target="_blank">itimrov@sissa.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Meysam,<br>
<br>
Try the latest SVN version of Quantum ESPRESSO from <a href="http://qe-forge.org" rel="noreferrer" target="_blank">qe-forge.org</a>. Recently, there was a fix of the bug which is probably showing up in your calculations:<br>
<br>
<a href="http://qe-forge.org/gf/project/q-e/scmsvn/?action=ScmCommitDetail&scm_commit_id=20502" rel="noreferrer" target="_blank">http://qe-forge.org/gf/project/q-e/scmsvn/?action=ScmCommitDetail&scm_commit_id=20502</a><br>
<br>
Best regards,<br>
Iurii Timrov<br>
<br>
-- <br>
Postdoctoral Researcher<br>
SISSA - International School for Advanced Studies<br>
Condensed Matter Sector<br>
Via Bonomea n. 265,<br>
Trieste 34151, Italy<div><div><br>
<br>
<br>
<br>
On 2015-09-15 14:59, meysam pazoki wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div>
Hi again!<br>
<br>
For time dependent density functional perturbation theory calcs (TDFPT<br>
package), I succeed in running the first turbo_lanczos.x run (after<br>
Gamma point scf run) with following parameters:<br>
<br>
&lr_input<br>
prefix="falip",<br>
outdir='./tmp',<br>
restart_step=250,<br>
restart=.true.<br>
!lr_verbosity=9<br>
/<br>
&lr_control<br>
itermax=2500,<br>
ipol=4,<br>
charge_response=0<br>
/<br>
<br>
and aslo used the turbo_spectrum.x successfully , but to have the<br>
charge response, i tried to use the second turbo_lanczos.x run with<br>
the following parameter that i failed and got the error:<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine read_beta_gamma_z (3):<br>
File is corrupted, data number follows:<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
Second turbo_lanczos.x input file parameters:<br>
<br>
&lr_input<br>
prefix="falip",<br>
outdir='./tmp',<br>
restart_step=250,<br>
restart=.true.<br>
!lr_verbosity=9<br>
/<br>
&lr_control<br>
itermax=2000,<br>
ipol=4,<br>
charge_response=1<br>
/<br>
<br>
&lr_post<br>
omeg= 0.23,<br>
epsil=0.002,<br>
w_T_npol=3,<br>
beta_gamma_z_prefix="falip",<br>
plot_type=2,<br>
/<br>
<br>
I appreciate any idea to solve the problem. It seems that the<br>
beta_gamma_z coefficients are not enough in the file or some error in<br>
reading the relevant files?<br>
<br>
Thanks a lot in Advance<br>
Meysam<br>
<br>
On Mon, Sep 14, 2015 at 5:33 PM, meysam pazoki<br>
<<a href="mailto:meysam.pazoki@gmail.com" target="_blank">meysam.pazoki@gmail.com</a>> wrote:<br>
<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div>
Dear Giuseppe,<br>
<br>
Thanks a lot for your comment.<br>
I got the point, will try without smearing .<br>
<br>
My Best Regards<br>
Meysam<br>
<br>
On Mon, Sep 14, 2015 at 5:28 PM, Giuseppe Mattioli<br>
<<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>> wrote:<br>
<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div>
Dear Meysam<br>
The scf calculation must be performed with *fixed* occupations<br>
(no<br>
smearing). The turbo_lanczos.x code stops and complains<br>
otherwise,<br>
irrespective of the presence of a band gap.<br>
HTH<br>
Giuseppe<br>
<br>
Giuseppe Mattioli<br>
ISM-CNR<br>
Italy<br>
<br>
Quoting meysam pazoki <<a href="mailto:meysam.pazoki@gmail.com" target="_blank">meysam.pazoki@gmail.com</a>>:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear PWSCF users,<br>
<br>
I have encountered the following error in my time dependent<br>
</blockquote>
density<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
functional perturbation theory calculations , i am using the<br>
</blockquote>
turbo_lanczos<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
program from TDDFPT package for a perovskite material.<br>
At first i have the scf calculations from pw.x at gamma point<br>
</blockquote>
and then<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
turbo lanczos program. But i have this error ><br>
<br>
Error in routine lr_readin (1):<br>
turboTDDFT is not exteneted to metals<br>
<br>
I appreciate if somebody can help me to solve the problem. I<br>
</blockquote>
should say<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
that the material is semiconductor (from calculated DOS ) but<br>
</blockquote>
in the scf<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
output file i have one FErmi level reported in the material<br>
</blockquote>
band gap !<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
instead of having highest&lowest occupied(onoccupied) energy<br>
</blockquote>
levels!<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
Here are the input parameters for turbo_lanczos.x<br>
<br>
Thanks in advance<br>
Meysam<br>
<br>
&lr_input<br>
prefix="falip",<br>
outdir='./tmp',<br>
restart_step=250,<br>
restart=.true.<br>
!lr_verbosity=9<br>
/<br>
&lr_control<br>
itermax=2500,<br>
ipol=4,<br>
charge_response=1<br>
/<br>
<br>
&lr_post<br>
omeg= 0.23,<br>
epsil=0.2,<br>
w_T_npol=3,<br>
beta_gamma_z_prefix='falip',<br>
plot_type=2<br>
/<br>
</blockquote>
<br>
--<br>
********************************************************<br>
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libres et ègaux en droits. Les distinctions sociales<br>
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CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
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