## Opposite charges trend as experiment for PdRu Surface Model

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diana
Posts: 2
Joined: Tue Dec 16, 2014 12:30 am

### Opposite charges trend as experiment for PdRu Surface Model

Hi there!!

I am calculating charges for Pd-Ru Surface Model but unfortunately I managed to get opposite trend as experiment, Pd will donate electron to Ru. I did as instructed in bader website but still, no luck.

I hope you guys here will help me to figure out what was my problem.

this is my poscar:
Pd0.5-Ru0.5_fcc_111_1
1.0
5.5022997856 0.0000000000 0.0000000000
-2.7511498928 4.7651313936 0.0000000000
0.0000000000 0.0000000000 14.8926000595
Pd Ru
6 6
Selective dynamics
Direct
0.001320000 0.993040025 0.316810012 T T T
0.334710002 0.165370002 0.155509993 T T T
0.166669995 0.333330005 0.000000000 F F F
0.501770020 0.994470000 0.308609992 T T T
0.836520016 0.165199995 0.155489996 T T T
0.666670024 0.333330005 0.000000000 F F F
0.001770000 0.494190007 0.318179995 T T T
0.334729999 0.663250029 0.155640006 T T T
0.166669995 0.833329976 0.000000000 F F F
0.501820028 0.494060010 0.318509996 T T T
0.835189998 0.663909972 0.160809994 T T T
0.666670024 0.833329976 0.000000000 F F F

my incar:
#*Basic setup*
SYSTEM = Pd-Ru # name of the system
ISYM = 2 # symmetry: 1,2,3 -on, -1,0 -off

#*Accuracy controls*
ENCUT = 400 # eV

#*Electronic loop controls*
ALGO = Fast # RMM-DIIS
EDIFF = 1.00E-05 # criteria to stop SCF cycle
ISMEAR = 1 # occupancies: -5-Blochl, -4-tet, -1-fermi, 0-gaussian
SIGMA = 0.2 # broadening in eV -4-tet, -1-fermi, 0-gaus for ISMEAR

#*Relaxation control*
IBRION = 2 # -1: no optimization, 0: MD, 1: quasi-Newton, 2: CG, 3: Damped MD
NSW = 100 # max ion steps
ISIF = 2 # calculate stressand what torelax (3-ions=y shape=y volume=y)
EDIFFG = 0.0001 # criteria to stop optimization if positive for energy and negative for force

#*MPI settings*
LPLANE = .TRUE.
NPAR = 4 # parallelization over bands, NPAR = 1when DOS calculation
NSIM = 4 # default = 4
#*functional*
#GGA = PE # for PAW-PBE

LCHARG = .TRUE.
LAECHG = .TRUE.
LWAVE = .FALSE.
LREAL = .FALSE.

and ACF.dat:
# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 0.0094 0.0549 4.5166 10.0914 1.2164 48.9382
2 1.3786 0.8169 2.2210 10.0621 1.1836 14.3594
3 0.0000 1.5884 0.0000 10.1573 1.2154 41.3118
4 2.7501 0.0554 4.5159 10.1071 1.2096 48.3467
5 4.1286 0.7309 2.2202 10.0599 1.2060 14.3602
6 2.7512 1.5884 0.0000 10.1608 1.2154 41.4775
7 -1.3715 2.4859 4.2422 7.8093 1.0185 35.0861
8 -0.0863 3.1894 2.1503 7.8684 1.1010 14.2746
9 -1.3755 3.9709 0.0000 8.0026 1.1990 42.1040
10 1.3792 2.5274 4.2138 7.7889 1.0531 34.1834
11 2.8435 3.1889 2.1507 7.9303 1.1478 14.4551
12 1.3756 3.9709 0.0000 7.9621 1.2235 41.5748
--------------------------------------------------------------------------------
VACUUM CHARGE: 0.0000
VACUUM VOLUME: 0.0000
NUMBER OF ELECTRONS: 108.0000

Thank You!
graeme
Posts: 1999
Joined: Tue Apr 26, 2005 4:25 am
Contact:

### Re: Opposite charges trend as experiment for PdRu Surface Mo

I don't see a problem with the analysis. There is a very small (~0.1 e, on average) charge transfer from Ru to Pd. This appears consistent with the fact that the two elements have a similar electronegativity.
diana
Posts: 2
Joined: Tue Dec 16, 2014 12:30 am

Dear Graeme,