Hello,
My system has 172 electrons. I used GGA+U and in at Fermi level of 0.487eV in DOSCAR, the number of up and down electron are anomaly (0.9 and 0., like the following. Can anyone help me to out?
0.370 0.2240E+00 0.2056E-03 0.9018E+00 0.8000E+00
0.380 0.2158E+00 0.0000E+00 0.9040E+00 0.8000E+00
0.390 0.1944E+00 0.0000E+00 0.9061E+00 0.8000E+00
0.400 0.1705E+00 0.0000E+00 0.9079E+00 0.8000E+00
0.410 0.1552E+00 0.0000E+00 0.9095E+00 0.8000E+00
0.420 0.1432E+00 0.0000E+00 0.9110E+00 0.8000E+00
0.430 0.1370E+00 0.0000E+00 0.9124E+00 0.8000E+00
0.440 0.1338E+00 0.0000E+00 0.9138E+00 0.8000E+00
0.450 0.1329E+00 0.0000E+00 0.9151E+00 0.8000E+00
0.460 0.1442E+00 0.0000E+00 0.9165E+00 0.8000E+00
0.470 0.1366E+00 0.0000E+00 0.9179E+00 0.8000E+00
0.480 0.1158E+00 0.0000E+00 0.9191E+00 0.8000E+00
0.490 0.1043E+00 0.0000E+00 0.9202E+00 0.8000E+00
0.500 0.9337E-01 0.0000E+00 0.9212E+00 0.8000E+00
0.510 0.8494E-01 0.0000E+00 0.9221E+00 0.8000E+00
0.520 0.8286E-01 0.0000E+00 0.9230E+00 0.8000E+00
0.530 0.7968E-01 0.0000E+00 0.9238E+00 0.8000E+00
0.540 0.7853E-01 0.0000E+00 0.9246E+00 0.8000E+00
0.550 0.7572E-01 0.0000E+00 0.9253E+00 0.8000E+00
0.560 0.6698E-01 0.0000E+00 0.9261E+00 0.8000E+00
0.570 0.6584E-01 0.0000E+00 0.9267E+00 0.8000E+00
0.580 0.6603E-01 0.0000E+00 0.9274E+00 0.8000E+00
0.590 0.6312E-01 0.0000E+00 0.9280E+00 0.8000E+00
0.600 0.6299E-01 0.0000E+00 0.9287E+00 0.8000E+00
0.610 0.6409E-01 0.0000E+00 0.9293E+00 0.8000E+00
0.620 0.7179E-01 0.0000E+00 0.9300E+00 0.8000E+00
0.630 0.7439E-01 0.0000E+00 0.9307E+00 0.8000E+00
Anomaly numbers of electron in DOSCAR
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- Global Moderator
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Re: Anomaly numbers of electron in DOSCAR
This is really strange.
Could you attach .zip file including the INCAR, POSCAR, KPOINTS, OUTCAR and full DOSCAR as well as the identifiers of the POTCARs you used in this calculation?
Could you attach .zip file including the INCAR, POSCAR, KPOINTS, OUTCAR and full DOSCAR as well as the identifiers of the POTCARs you used in this calculation?
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- Newbie
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Re: Anomaly numbers of electron in DOSCAR
I am sorry that I can not post here because it contains the detail of my research. I found in the previous post that this appears when we do ionic optimization. I think it may be the reason.
forum/viewtopic.php?f=3&t=17452
forum/viewtopic.php?f=3&t=17452