## Conflicting OSZICAR and OUTCAR Moment Results

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lizd
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Joined: Tue Jan 31, 2017 8:05 pm

### Conflicting OSZICAR and OUTCAR Moment Results

I am attempting to perform a variety of total-moment-constrained calculations of a Heusler alloy. I am using NUPDOWN = [0.2 to 9.2 in steps of 0.2] to achieve this effect, and utilizing a fixed MAGMOM (MAGMOM = 3 -3 0 0 0 0 0 0 for *all* calcs) with a WAVECAR and CHGCAR from a pre-converged non-magnetic (ISPIN = 1) calculation, using ICHARG = 1 for the magnetic calculation.

I am using LORBIT = 11 to get the site-projected moments (and DOSs), and seeing a confusing/inconsistent result. For an extreme example, take NUPDOWN = 5.0:

Code: Select all

``````OSZICAR:
N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.621885723238E+02   -0.62189E+02   -0.98219E+00166672   0.241E+01    0.103E+01
DAV:   2    -0.645414846099E+02   -0.23529E+01   -0.75025E+00142916   0.193E+01    0.169E+01
[...]
DAV:   9    -0.627650008903E+02   -0.25584E-04   -0.15702E-04165106   0.771E-02    0.626E-02
DAV:  10    -0.627650152948E+02   -0.14404E-04   -0.27906E-05132982   0.393E-02    0.401E-02
DAV:  11    -0.627650157311E+02   -0.43632E-06   -0.42667E-06 92242   0.197E-02
1 F= -.62765016E+02 E0= -.62765016E+02  d E =0.000000E+00  mag=     0.0000
``````

Code: Select all

``````OUTCAR:
[...]
magnetization (x)

# of ion     s       p       d       f       tot
------------------------------------------------
1        0.041   0.054   3.420   0.000   3.514
2       -0.038  -0.025  -2.293   0.000  -2.357
3        0.008   0.005   0.790   0.004   0.807
4        0.019   0.007   0.771   0.001   0.799
5        0.019   0.007   0.771   0.001   0.799
6        0.008   0.005   0.790   0.004   0.807
7        0.003   0.029   0.021   0.000   0.053
8        0.003   0.029   0.021   0.000   0.053
------------------------------------------------
tot        0.063   0.111   4.291   0.010   4.475
[...]
``````
While I understand that the projections done in LORBIT=11 may leave some "vacuum" charge/moment, this mismatch (0 vs 4.4) is a little hard to justify.

At each step, in the OUTCAR, the magnetization is reported as 0, e.g.:

Code: Select all

`````` ----------------------------------------- Iteration    1(  20)  ---------------------------------------

[...]

eigenvalue-minimisations  : 59222
total energy-change (2. order) : 0.1606531E-07  (-0.7278164E-07)
number of electron     122.0000002 magnetization       0.0000000
augmentation part       28.0579698 magnetization       0.0000000
``````
If I plot the site-projected DOS I get a symmetric DOS, consistent with the mu_b = 0 configuration. But the energy is different from the NUPDOWN = 0 case!

What should I believe here, and what is possibly going on?

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Joined: Tue Aug 03, 2004 8:18 am