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Dear vaspmaster and all VASP users,

Please help me with this error.

My project has 3 steps. This error occured in the step 2.
I use a POTCAR file and a job.sh file to run 3 steps automatically:

Here is my job.sh file:
#! /bin/bash
BIN=vasp
cat >INCAR <<!
SYSTEM = ZnO Wurtzite
ISTART = 0
ICHARG = 2
ISMEAR = 0
ENCUT = 400
SIGMA = 0.1
LREAL = .FALSE
!
cat >KPOINTS <<!
Automesh
0
Monk Pack
7 7 3
0 0 0
!
$BIN
cp ~/VASP/Work/* ~/VASP/supercell/step1/
echo "step 1 completed"

cat >INCAR <<!
SYSTEM = ZnO Wurtzite
ICHARG = 11
ISMEAR = -5
ENCUT = 400
LORBIT = 11
LREAL = .FALSE
NBANDS = 200
!
cat >KPOINTS <<!
Auto mesh
0
Monkhorst Pack
15 15 7
0 0 0
!
$BIN
cp ~/VASP/Work/* ~/VASP/supercell/step2/
echo "step 2 complete"

cat >INCAR <<!
SYSTEM = ZnO Wurtzite
ICHARG = 11
ISMEAR = 0
ENCUT = 400
SIGMA = 0.1
LORBIT = 11
LREAL = .FALSE
NBANDS = 200
!
cat >KPOINTS <<!
kpoints for bandstructure L-G-M-H-K-A-L
20
line
reciprocal
0.18750 0.12500 0.80100 1
0.00000 0.00000 0.00000 1

0.00000 0.00000 0.00000 1
0.18750 0.12500 0.00000 1

0.18750 0.12500 0.00000 1
0.25000 0.00000 0.80100 1

0.25000 0.00000 0.80100 1
0.25000 0.00000 0.00000 1

0.25000 0.00000 0.00000 1
0.00000 0.00000 0.80100 1

0.00000 0.00000 0.80100 1
0.18750 0.12500 0.80100 1
!
$BIN
cp ~/VASP/Work/* ~/VASP/supercell/step3/
echo "step 3 completed"


After running the job.sh file, this is appeared on the sreen (of SSH Client):
[nodek53:/VASP/Work] sh job.sh
vasp.4.6.20 12Dec03 complex
POSCAR found : 1 types and 8 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ...
reading WAVECAR
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.277581490103E+03 0.27758E+03 -0.20370E+04 1872 0.116E+03
DAV: 2 0.835197061916E+01 -0.26923E+03 -0.26753E+03 2388 0.278E+02
DAV: 3 -0.657160148595E+01 -0.14924E+02 -0.13793E+02 1856 0.705E+01
DAV: 4 -0.773865030910E+01 -0.11670E+01 -0.11351E+01 3075 0.931E+00
DAV: 5 -0.791170844917E+01 -0.17306E+00 -0.14522E+00 2101 0.488E+00 0.307E+00
DAV: 6 -0.779995967341E+01 0.11175E+00 -0.33062E+00 1881 0.927E+00 0.230E+00
DAV: 7 -0.778651749522E+01 0.13442E-01 -0.90350E-01 2329 0.348E+00 0.573E-01
DAV: 8 -0.782125084747E+01 -0.34733E-01 -0.32358E-01 2734 0.112E+00 0.243E-01
DAV: 9 -0.782802439934E+01 -0.67736E-02 -0.67360E-02 2127 0.491E-01 0.516E-02
DAV: 10 -0.783054563440E+01 -0.25212E-02 -0.24152E-02 1867 0.288E-01 0.194E-02
DAV: 11 -0.783162271492E+01 -0.10771E-02 -0.10676E-02 1804 0.115E-01 0.609E-03
DAV: 12 -0.783205467161E+01 -0.43196E-03 -0.43032E-03 1556 0.105E-01 0.215E-03
DAV: 13 -0.783235532914E+01 -0.30066E-03 -0.29626E-03 1595 0.401E-02 0.287E-03
DAV: 14 -0.783251801311E+01 -0.16268E-03 -0.16095E-03 1423 0.422E-02 0.316E-03
DAV: 15 -0.783259428111E+01 -0.76268E-04 -0.75799E-04 1345 0.218E-02

-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Your highest band is occupied at some k-points! Unless you are |
| performing a calculation for an insulator or semiconductor, without |
| unoccupied bands, you have included TOO FEW BANDS!! Please increase |
| the parameter NBANDS in file 'INCAR' to ensure that the highest band |
| is unoccupied at all k-points. It is always recommended that one |
| include a few unoccupied bands to accellerate the convergence of |
| molecular dynamics runs (even for insulators or semiconductors) |
| Because the presence of unoccupied bands improves wavefunction |
| prediction, and helps to suppress 'band-crossings.' |
| |
-----------------------------------------------------------------------------

1 F= -.78325943E+01 E0= -.77015652E+01 d E =-.262058E+00
writing wavefunctions
step 1 completed
vasp.4.6.20 12Dec03 complex
POSCAR found : 1 types and 8 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
found WAVECAR, reading the header
nup: number of bands has changed, file: 29 present: 200
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected


Allocate error 494: Allocation of Array with extent of 178585600 failed

End of diagnostics

step 2 complete
vasp.4.6.20 12Dec03 complex
POSCAR found : 1 types and 8 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
found WAVECAR, reading the header
nup: number of bands has changed, file: 29 present: 200
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected


Allocate error 494: Allocation of Array with extent of 83928000 failed

End of diagnostics

step 3 completed
--------------------------

What's this error? And how to fix it? ...
Please help me.
Thank you very much.

TA Quoc Bao
HCM City University of Technology, Vietnam.

In addition, when I increase the NBANDS, there is not "WARNING", but the "Allocate Error" is still there.

And here is my POSCAR file:
Wurtzite ZnO
1.0
+3.2500000000 -5.6290000000 +0.0000000000
+3.2500000000 +5.6290000000 +0.0000000000
+0.0000000000 +0.0000000000 +5.2065000000
8 8
Cartesian
+1.6250000000 +0.9381666854 +0.0000000000
+1.6250000000 -0.9381666854 +2.6032500000
+3.2500000000 +3.7526666854 +0.0000000000
+3.2500000000 +1.8763333146 +2.6032500000
+3.2500000000 -1.8763333146 +0.0000000000
+3.2500000000 -3.7526666854 +2.6032500000
+4.8750000000 +0.9381666854 +0.0000000000
+4.8750000000 -0.9381666854 +2.6032500000
+1.6250000000 +0.9381666854 +1.9513962000
+1.6250000000 -0.9381666854 +4.5546462000
+3.2500000000 +3.7526666854 +1.9513962000
+3.2500000000 +1.8763333146 +4.5546462000
+3.2500000000 -1.8763333146 +1.9513962000
+3.2500000000 -3.7526666854 +4.5546462000
+4.8750000000 +0.9381666854 +1.9513962000
+4.8750000000 -0.9381666854 +4.5546462000

there are 3 problems:
1) in step 1, the warning says that the number of bands is too small. Please don't continue from such a run
2) the message
nup: number of bands has changed, file: 29 present: 200
in step 2 indicates that some files must have been mixed up. If step 1 is done for Zn8O8 (144 valence electrons) the WAVECAR must have had far more than just 29 bands, because you need at least 72 to fill in all valence electrons, + some overhead of empty bands. Do you really use the same POSCAR for steps 1 and 2?
3) the allocation error itself indicates that you run out of memory (probably, because the k-mesh density and the number of bands have been increased). please either decrease NBANDS and the k-mesh or run this job parallel to distribute the required memory on more than 1 nodes.

Dear admin,
Thank you very much for your help.

For 1) and 2): there is no warning when I increase the NBANDS. (Yes, I used the same POSCAR file for all steps)

For 3): Thanks to your suggestion, I am installing parallel version of VASP. There has been a problem with 'make'. I reported it in Installation problems Room.

Thank you, again.

Have a good time.

TA Quoc Bao