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" <[email protected]> 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" <[email protected]> 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 277.8609 0.6461 >> 2 -0.00 -0.0000 0.0000 334597.4170 0.7437 >> 3 -0.00 -0.0000 0.0000 8113.2975 0.7291 >> 4 -0.00 -0.0000 0.0000 25779.9020 0.7455 >> 5 0.00 0.0000 0.0000 6417.8442 0.6634 >> 6 0.00 0.0000 0.0000 171.7054 0.6246 >> 7 0.00 0.0000 0.0000 29050.2808 0.7489 >> 8 56.80 1.7028 4.4068 273118.7875 0.7446 >> 9 160.49 4.8115 11.3630 55305.2885 0.7395 >> 10 223.34 6.6954 3.8373 91527.1127 0.7438 >> 11 327.82 9.8277 2.9918 21597.6373 0.7373 >> 12 351.66 10.5424 1.9769 1081889.8225 0.7431 >> 13 555.84 16.6637 3.8963 13013.8834 0.2450 >> 14 748.23 22.4315 9.1009 3164.2275 0.1576 >> 15 790.74 23.7059 5.1725 764.0895 0.5078. >> 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 >> [email protected] >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> >
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