./CP2K/7.1.0/cp2k-7.1.0/tests/QS/regtest-gapw/H2O-gapw-all.inp, only add the "E_DENSITY_CUBE section", and found negative electron density from the file "result.cube". Could you please explain why there is negative electron density in the cube file? Thanks!
Fangyong
-Quickstep-
TOTAL ELECTRON DENSITY
3 0.000000 0.000000 0.000000
45 0.251963 0.000000 0.000000
45 0.000000 0.251963 0.000000
45 0.000000 0.000000 0.251963
8 0.000000 0.000000 0.000000 -0.123941
1 0.000000 0.000000 -1.430780 0.983687
1 0.000000 0.000000 1.430780 0.983687
0.55551E+05 -0.61415E+04 0.66719E+04 -0.33066E+04 0.35688E+04 -0.23749E+04
0.23718E+04 -0.18855E+04 0.17973E+04 -0.15715E+04 0.14811E+04 -0.13583E+04
0.12870E+04 -0.12124E+04 0.11604E+04 -0.11127E+04 0.10765E+04 -0.10461E+04
0.10230E+04 -0.10052E+04 0.99304E+03 -0.98579E+03 0.98343E+03 -0.98586E+03
0.99314E+03 -0.10055E+04 0.10232E+04 -0.10465E+04 0.10767E+04 -0.11135E+04
0.11605E+04 -0.12139E+04 0.12867E+04 -0.13615E+04 0.14787E+04 -0.15799E+04
0.17875E+04 -0.19082E+04 0.23469E+04 -0.24114E+04 0.35686E+04 -0.32541E+04
0.69140E+04 -0.60820E+04 0.53954E+05
0.10368E+05 0.83448E+03 0.17183E+04 0.20744E+03 0.78478E+03 -0.72663E+02
0.40657E+03 -0.15777E+03 0.25373E+03 -0.16793E+03 0.18995E+03 -0.15672E+03
0.15869E+03 -0.14385E+03 0.14086E+03 -0.13338E+03 0.12997E+03 -0.12585E+03
0.12331E+03 -0.12108E+03 0.11967E+03 -0.11878E+03 0.11851E+03 -0.11881E+03
0.11969E+03 -0.12117E+03 0.12334E+03 -0.12607E+03 0.12993E+03 -0.13386E+03
0.14057E+03 -0.14492E+03 0.15762E+03 -0.15947E+03 0.18620E+03 -0.17620E+03
0.24058E+03 -0.18270E+03 0.37093E+03 -0.12134E+03 0.74876E+03 0.21976E+03
0.18608E+04 0.96817E+03 0.10165E+05
0.38519E+03 0.13257E+04 0.80997E+03 0.68951E+03 0.34302E+03 0.29382E+03
0.10720E+03 0.11634E+03 0.14240E+02 0.52706E+02 -0.11783E+02 0.31739E+02
-0.18038E+02 0.23679E+02 -0.18960E+02 0.20166E+02 -0.18465E+02 0.18478E+02
-0.17803E+02 0.17621E+02 -0.17348E+02 0.17246E+02 -0.17196E+02 0.17240E+02
-0.17365E+02 0.17590E+02 -0.17865E+02 0.18369E+02 -0.18664E+02 0.19833E+02
-0.19536E+02 0.22706E+02 -0.19745E+02 0.28715E+02 -0.17318E+02 0.42439E+02
-0.50561E+01 0.80997E+02 0.47041E+02 0.20501E+03 0.23665E+03 0.59612E+03
The added E_DENSITY_CUBE section for H2O-gapw-all.inp,
&XC
&XC_FUNCTIONAL Pade
&END XC_FUNCTIONAL
&END XC
&E_DENSITY_CUBE
STRIDE 1 1 1
FILENAME =result.cube
TOTAL_DENSITY .true.
&END
&END
&END DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
&END CELL
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
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