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Using the AM05 funtcional by choosing the PAW-PBE POTCAR and adding GGA=AM in the INCAR file, I tried to calculate some surface energies of magnesium and encountered a converge problem with unexpected high energies.
Trying to figure out how to solve it, I carefully checked the previous related topics on the forum, followed Dan's advices (http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.6563) but still got the same problem. There seems to be no solution for my calculation error.
The Calculation files are listed as following:
Would someone who kows the solution tell me the way to solve it?
I am high appreciated for it.

OSZICAR
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.137053161631E+07 0.13705E+07 -0.39042E+08 6496 0.465E+06
DAV: 2 0.144312826619E+06 -0.12262E+07 -0.12029E+07 11904 0.723E+05
DAV: 3 0.551195449921E+05 -0.89193E+05 -0.87767E+05 12288 0.173E+05
DAV: 4 0.333048636436E+05 -0.21815E+05 -0.21528E+05 12288 0.794E+04
DAV: 5 0.248689829224E+05 -0.84359E+04 -0.83718E+04 12288 0.507E+04 0.427E+01
DAV: 6 0.188246528383E+09 0.18822E+09 -0.16229E+09 8800 0.150E+08 0.319E+01
DAV: 7 0.205051344798E+10 0.18623E+10 -0.44928E+09 11136 0.447E+08 0.232E+01
DAV: 8 0.170369457447E+10 -0.34682E+09 -0.29247E+08 12288 0.974E+07 0.232E+01
DAV: 9 0.374763156516E+09 -0.13289E+10 -0.24848E+07 12288 0.193E+07 0.683E+00
DAV: 10 0.177220284685E+09 -0.19754E+09 -0.13809E+09 7584 0.168E+08 0.151E+01
DAV: 11 0.923527696655E+08 -0.84868E+08 -0.80029E+07 12288 0.259E+07 0.735E+00
DAV: 12 0.302563338512E+08 -0.62096E+08 -0.11633E+07 11904 0.462E+06 0.103E+01
DAV: 13 -0.108684486577E+10 -0.11171E+10 -0.11546E+10 6976 0.874E+07 0.693E+01
WARNING: DENMP: can't reach specified precision
Number of Electrons is NELECT = 400.000000000179
DAV: 14 0.378259935836E+11 0.38913E+11 -0.27380E+11 6144 0.683E+09 0.571E+01
WARNING: DENMP: can't reach specified precision
Number of Electrons is NELECT = 399.999999998567
DAV: 15 0.670355598851E+11 0.29210E+11 -0.21413E+11 12128 0.242E+09 0.865E+01
DAV: 16 0.127655655197E+12 0.60620E+11 -0.54160E+11 11776 0.457E+09 0.973E+01
WARNING: DENMP: can't reach specified precision
Number of Electrons is NELECT = 400.000000000179
DAV: 17 0.314106017564E+12 0.18645E+12 -0.57370E+11 11520 0.757E+09 0.106E+02
WARNING: DENMP: can't reach specified precision
Number of Electrons is NELECT = 399.999999999821
DAV: 18 0.470981318926E+12 0.15688E+12 -0.35942E+11 12288 0.641E+09 0.116E+02
DAV: 19 0.589357695103E+12 0.11838E+12 -0.42652E+11 12064 0.667E+09 0.121E+02
DAV: 20 0.736693546954E+12 0.14734E+12 -0.40389E+11 12288 0.701E+09 0.126E+02
DAV: 21 0.826897511610E+12 0.90204E+11 -0.48500E+11 12096 0.779E+09 0.142E+02
DAV: 22 0.924175834609E+12 0.97278E+11 -0.58300E+11 11872 0.979E+09 0.154E+02
WARNING: DENMP: can't reach specified precision
Number of Electrons is NELECT = 400.000000003761
DAV: 23 0.109060381595E+13 0.16643E+12 -0.53240E+11 12256 0.103E+10 0.159E+02
DAV: 24 0.126942035501E+13 0.17882E+12 -0.56720E+11 12288 0.108E+10 0.165E+02
DAV: 25 0.146503235773E+13 0.19561E+12 -0.60737E+11 12288 0.118E+10 0.180E+02


POSCAR
$POSCAR 1
1.0
3.19000000 0.00000000 0.00000000
-1.59500000 2.76262104 0.00000000
0.00000000 0.00000000 118.89500000
26
Selective dynamics
Direct
0.33333333 0.66666667 0.02188906 F F F
-0.00000000 0.00000000 0.04377812 F F F
0.33333333 0.66666667 0.06566719 F F F
-0.00000000 0.00000000 0.08755625 F F F
0.33333333 0.66666667 0.10944531 F F F
-0.00000000 0.00000000 0.13133437 F F F
0.33333333 0.66666667 0.15322343 F F F
-0.00000000 0.00000000 0.17511249 F F F
0.33333333 0.66666667 0.19700156 F F F
-0.00000000 0.00000000 0.21889062 F F F
0.33333333 0.66666667 0.24077968 F F F
-0.00000000 0.00000000 0.26266874 F F F
0.33333333 0.66666667 0.28455780 F F F
-0.00000000 0.00000000 0.30644687 F F F
0.33333333 0.66666667 0.32833593 F F F
-0.00000000 0.00000000 0.35022499 F F F
0.33333333 0.66666667 0.37211405 F F F
-0.00000000 0.00000000 0.39400311 F F F
0.33333333 0.66666667 0.41589217 F F F
-0.00000000 0.00000000 0.43778124 F F F
0.33333333 0.66666667 0.45967030 F F F
-0.00000000 0.00000000 0.48155936 F F F
0.33333333 0.66666667 0.50344842 F F F
-0.00000000 0.00000000 0.52533748 F F F
0.33333333 0.66666667 0.54722654 F F F
-0.00000000 0.00000000 0.56911561 F F F
0.33333333 0.66666667 0.59100467 F F F
-0.00000000 0.00000000 0.61289373 F F F
0.33333333 0.66666667 0.63478279 F F F
-0.00000000 0.00000000 0.65667185 F F F
0.33333333 0.66666667 0.67856092 F F F
-0.00000000 0.00000000 0.70044998 F F F
0.33333333 0.66666667 0.72233904 F F F
-0.00000000 0.00000000 0.74422810 F F F
0.33333333 0.66666667 0.76611716 F F F
-0.00000000 0.00000000 0.78800622 F F F
0.33333333 0.66666667 0.80989529 F F F
-0.00000000 0.00000000 0.83178435 F F F

INCAR
System=MgH2
ISTART=0
ENCUT=310.0
EDIFF=1E-04
EDIFFG=-0.02
NSW=500
IBRION=2
ISIF=2
LWAVE= .FALSE.
LCHARG= .FALSE.
LREAL=.TRUE.
GGA=AM

KPOINTS
KPOINTS file
0
Gamma-centered
11 2 1
0 0 0

Have a look at previous discussions, e.g.
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.6563

PS KPOINTS 11 2 1 for the structure with equal vectors a and b is strange. Use e.g. 10 10 1