Problems running VASP: crashes, internal errors, "wrong" results.
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lahaye
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#1
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by lahaye » Mon Jul 10, 2006 7:15 am
Hi,
I get this message a zillion times in my output:
Code: Select all
hit a member that was already found in another star
It has something to do with symmetry.
Any idea what is wrong with my configuration or is this a bug?
My input files are here:
http://surfion.snu.ac.kr/~lahaye/vasp/hit
Rob.
Last edited by
lahaye on Mon Jul 10, 2006 7:15 am, edited 1 time in total.
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Veronika
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#2
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by Veronika » Mon Jul 10, 2006 10:11 am
Probably you should modify your KPOINTS from 1 1 11 to 2 2 11 to avoid this problem - or, more easy, try "Gamma" in the third line of the KPOINTS file, this centers the Grid to the gamma point.
Last edited by
Veronika on Mon Jul 10, 2006 10:11 am, edited 1 time in total.
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lahaye
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#3
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by lahaye » Tue Jul 11, 2006 5:06 am
Nope, doesn't seem to help.
I tried this:
Code: Select all
k-points
0
Monkhorst-Pack
2 2 11
0 0 0
and also this:
to no avail. I get this kind of output:
Code: Select all
running on 2 nodes
distr: one band on 1 nodes, 2 groups
vasp.4.6.28 25Jul05 complex
POSCAR found : 1 types and 32 ions
scaLAPACK will be used
WARNING: for PREC=h ENMAX is automatically increase by 25 %
this was not the case for versions prior to vasp.4.4
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... 3
reading WAVECAR
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.898234426362E+03 0.89823E+03 -0.57336E+04 4780 0.130E+03
DAV: 2 -0.191774632102E+03 -0.10900E+04 -0.10448E+04 6418 0.310E+02
DAV: 3 -0.306131832828E+03 -0.11436E+03 -0.11320E+03 5576 0.104E+02
DAV: 4 -0.309354138180E+03 -0.32223E+01 -0.32065E+01 6088 0.200E+01
hit a member that was already found in another star
<last line 253421 times>
DAV: 5 -0.309466130443E+03 -0.11199E+00 -0.11184E+00 6232 0.322E+00 0.223E+01
<etc.>
Anymore suggestions what I can do about this?
Thanks,
Rob.
Last edited by
lahaye on Tue Jul 11, 2006 5:06 am, edited 1 time in total.
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Veronika
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#4
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by Veronika » Tue Jul 11, 2006 9:08 am
I don't know ... if VASP runs correctly for the rest of the calculation and the energies seem to be reasonable ...
Last edited by
Veronika on Tue Jul 11, 2006 9:08 am, edited 1 time in total.
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admin
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#5
Post
by admin » Tue Jul 11, 2006 9:44 am
I'll have a look at it. This error usually only occurs if the unit cell is completely distorted (angles close to 0 or 180 degrees). This is definitely not the case for your cell. A quick solution of the problem would be to switch off symmetrization (ISYM=0)
Last edited by
admin on Tue Jul 11, 2006 9:44 am, edited 1 time in total.