Thank you Once again Mr.Marty.. I have changed the parameter NEMX from 10000 to 100000.... but then i ended up with the error...
* Fsum rule is not fulfilled by more than a 20% The dielectric function will be extended to higher energies by enforcing the Fsum rule This will increase the quality of the quantities calculated via the Kramers-Kroning relation* What is the parameter that has to be changed exactly in the source code.... please help me.... On 23 May 2012 07:47, Marty Blaber <[email protected]> wrote: > Hi, > > inside input.f90 there is a parameter that defines the maximum number of > frequencies. You just need to increase the number and recompile the code. > > Cheers, > Marty > On May 22, 2012 8:56 PM, "acharya k.l.n." <[email protected]> wrote: > >> Thank you Mr. Marty Blaber. finally i could generate .EPSIMG file. >> however when i am computing the optical properties by using the command >> *./input >> <CdO.EPSIMG* i'm getting the following error. *STOP Too many frequency >> points*. I have taken all bands. I am also attaching my input file.Could >> you please help me with this. >> >> Thank you >> >> >> >> On 23 May 2012 06:38, Marty Blaber <[email protected]> wrote: >> >>> Hi! >>> >>> It is considered good netiquette to read the manual before posting to >>> the mailing list. The manual says: >>> >>> Optical.NumberOfBands (integer): This option controls the number of >>> bands that are in- >>> cluded in the optical property calculation. >>> >>> The error says it can't find a number after the tag in the input >>> file. The manual has instructions on what values the input variables take. >>> If you wish to include all the bands in the optical calculation, remove >>> this line, then all states will be included. >>> If you only want some bands included, then type a number: >>> >>> Optical.NumberOfBands 200 >>> >>> Good luck :) >>> Marty >>> >>> >>> On 22 May 2012 19:52, acharya k.l.n. <[email protected]> wrote: >>> >>>> Dear SIESTA users, >>>> >>>> I have calculated optical calculations of CdO but i am getting the >>>> following error. can any one please specify what this means* FDF_INTEGER: >>>> No value for Optical.NumberOfBands* . >>>> >>>> I have attached my input file. >>>> >>>> Thankyou. >>>> >>>> -- >>>> With Regards, >>>> >>>> K L N Acharya, >>>> M.Tech., Nanoelectronics, >>>> SASTRA UNIVERSITY, >>>> Thanjavur. >>>> >>>> >>>> >>> >> >> >> -- >> With Regards, >> >> K L N Acharya, >> M.Tech., Nanoelectronics, >> SASTRA UNIVERSITY, >> Thanjavur. >> >> >> -- With Regards, K L N Acharya, M.Tech., Nanoelectronics, SASTRA UNIVERSITY, Thanjavur.
