Anomaly numbers of electron in DOSCAR

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duccoi
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Anomaly numbers of electron in DOSCAR

#1 Post by duccoi » Sun Aug 16, 2020 2:09 pm

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 0.8), 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

henrique_miranda
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Re: Anomaly numbers of electron in DOSCAR

#2 Post by henrique_miranda » Tue Aug 18, 2020 8:23 am

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?

duccoi
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Re: Anomaly numbers of electron in DOSCAR

#3 Post by duccoi » Tue Aug 18, 2020 9:09 am

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

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