[SIESTA-L] Optical Calculation Problem

Hi All, I'm having trouble getting an optical calculation to run. I keep getting the following error message after the computed dipole in my output file: siesta: Electric dipole (a.u.) = 15.828428 10.7169061.729590 siesta: Electric dipole (Debye) = 40.231879 27.2396764.396182 b

Re: [SIESTA-L] Optical theory

Hi Julie, For solids: There is a paper by Ambrosch-Draxl on calculating the optical properties of solids (In the FP-LAPW basis). The third and fourth pages are relevant though: C. Ambrosh-Draxl, J O. Sofo, "Linear optical properties of solids within the..." Comp. Phys. Comm. 175 (2006) pg 1-16 The

[SIESTA-L] Optical theory

Hello all, Is it possible to introduce a more detailed refrence for the optical calculations in ""Siesta""? Pls do not address me to known "solid states" books. I want to know what approaches "siesta" uses. Regards, Julie Smart Caltech University www.caltech.edu

Re: [SIESTA-L] [SUSPECTED-SPAM] Re: [SIESTA-L] ./optical

hi, normally energy eigenvalues ( from linear methods) are supposed to be reliable to within 1 Ry of the fermi energy. so you would expect that e2 to be ok for up to 1 Ry. suppose you have 1000 energy eigenvalues in this range, then the spacing (dE) is about 2/1000 = 0.002 Ry. Broadening could b

Re: [SIESTA-L] [SUSPECTED-SPAM] Re: [SIESTA-L] ./optical

Hi Catrina, The problem with your data file is that it has too many points. (The default limit is 10 000 points) I've edited the optical.f file to allow for 25000 points. you can compile it using gfortran -O4 optical.f -o optical the O4 makes the calculation much faster. The program should have

Re: [SIESTA-L] [SUSPECTED-SPAM] Re: [SIESTA-L] ./optical

> -- > *From:* Sushil Auluck <[EMAIL PROTECTED]> > *To:* SIESTA-L@listserv.uam.es > *Sent:* Sunday, December 7, 2008 12:50:24 PM > *Subject:* Re: [SIESTA-L] [SUSPECTED-SPAM] Re: [SIESTA-L] ./optical > > hi, > can you run the regular "si

Re: [SIESTA-L] [SUSPECTED-SPAM] Re: [SIESTA-L] ./optical

___ From: Sushil Auluck <[EMAIL PROTECTED]> To: SIESTA-L@listserv.uam.es Sent: Sunday, December 7, 2008 12:50:24 PM Subject: Re: [SIESTA-L] [SUSPECTED-SPAM] Re: [SIESTA-L] ./optical http://www.iitk.ac.in/phy/People/phy_facvis.html http://www.iitk.ac.in/phy/New01/profile_SA.html

Re: [SIESTA-L] [SUSPECTED-SPAM] Re: [SIESTA-L] ./optical

hi, can you run the regular "siesta" (compiled with gfortran) ? do you still get segfaults..if yes then your compilation may not be correct. s.auluck -- ... Prof. Sushil Auluck Phone:+91-512-6797092/6148

Re: [SIESTA-L] ./optical

SIESTA-L@listserv.uam.es Sent: Sunday, December 7, 2008 9:31:38 AM Subject: Re: [SIESTA-L] ./optical To all respected siesta users, I have compiled siesta with gfortran. After compiling optical from "utility" when I write ./optical

Re: [SIESTA-L] ./optical

Hi Catrina, Once you have run input: ./*input* < SysLabel.EPSIMG you need only run *optical* without the redirect arrow: ./*optical* This will automatically read the e2.dat file and provide you with the real permittivity and other such things. If you're performing a calculation on metals and yo

[SIESTA-L] ./optical

To all respected siesta users, I have compiled siesta with gfortran. After compiling optical from "utility" when I write ./optical

[SIESTA-L] optical

Dear Sir, I trie to decompose the dielctric function in partial band-to-band contributions in file optical.F The contribution to dielectric function is from transitions from an occupied state to an empty state. I don't understand why in optical.F the band indices (ie and je ) start both from 1. I

[SIESTA-L] Optical calculations

Dear All, Wishing you all very happy new year. I want know that in the optical calculations, with which respect to absorption coefficient is calculated. I mean to say that absorption coefficient (cm-1) is calculated with respect to photone frequency or energy? and what are the units? Thank you

Re: [SIESTA-L] Optical calculation

Dear Vikas Thakur, There is a problem with the Optical.Broaden parameter, it would be set for a nonzero value Engin Deligoz On Tue, 27 Nov 2007 23:46:22 -0800, vikas thakur <[EMAIL PROTECTED]> wrote: > Dear all, > >I am trying to calculate optical properties of nanotubes and i am using >

[SIESTA-L] Optical calculation

Dear all, I am trying to calculate optical properties of nanotubes and i am using a tetragonal geometry for this. I have specified perameter as follow. OpticalCalculation .true. Optical.EnergyMinimum 0 Ry Optical.EnergyMaximum10 Ry %block Optical

[SIESTA-L] optical matrix

Dear SIESTA, I found SIESTA can calculate the imaginary part of the dielectric function. I wonder how I can output the calculated matrix element M_ij = . Please let me know where to heck the code... Thanks, Cherry _

[SIESTA-L] optical

Dear all, I have used Siesta-0.15 and now I have upgraded to Siesta-1.3 and now I find that the opticalpart (that you specify for calculation of the dielectric function) is missing in the 1.3-version. Why is it so? Best regards Peter -- Peter Klason PhD-student, Room A716 in MC2 Physical Elect

[SIESTA-L] optical property

Dear all,   Have anybody calculated optical properties with SIESTA? As I know, optical property calculation is not implemented in Siesta1.3. Give me any comments, please. Thanks.   Best Regards, Geunsik.