TDDFPT calculations
Andrei Buin
phqu... at gmail.com
Sat Dec 21 15:02:50 UTC 2013
Dear all,
I'm trying to perform TDDFPT calculations and get an output.
***************************************************************************
*** 03:39:15 ERRORL2 in xc:xc_calc_2nd_deriv :: UNIMPLEMENTED, XC_DERIV ***
*** method not implemented for GPW! ***
***************************************************************************
2.2585278
1.4271E-07
2.2780195
9.0117E-08
2.3263270
2.3435E-08
2.3264928
2.2348E-08
2.3266743
2.1107E-08
2.3268527
1.9977E-08
2.3561065
3.1308E-08
2.3952715
1.4155E-07
2.4290710
4.0108E-07
2.4579652
6.1055E-07
2.4608987
3.8254E-07
2.4864245
1.6962E-07
24
6.1055E-07
excited state : 1 2.258528
*** ->*** 0.999 0.997
excited state : 2 2.278020
*** ->*** 0.999 0.999
excited state : 3 2.326327
*** ->*** 0.461 0.212
*** ->*** 0.245 0.272
*** ->*** 0.518 0.540
Basically, why do i see asterisks and what is an error appearing above ?
Is it specified format for printing the levels ?
With Best Regards, Andrei Buin.
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