RHOSYG internal error

[gurudayal_behera]

Dear Developer,
When I run an SCF calculation for a system, the following error comes after 4/5 energy steps given.
####################################################################
DAV: 2 -0.111032891242E+02 -0.52383E+03 -0.48756E+03 41360 0.229E+02
DAV: 3 -0.445889090160E+02 -0.33486E+02 -0.33135E+02 58280 0.583E+01
DAV: 4 -0.454777136020E+02 -0.88880E+00 -0.88866E+00 40880 0.948E+00
RHOSYG internal error: stars are not distinct, try to increase SYMPREC to e.g.
RHOSYG internal error: stars are not distinct, try to increase SYMPREC to e.g.
RHOSYG internal error: stars are not distinct, try to increase SYMPREC to e.g.
1E-4
1E-4
RHOSYG internal error: stars are not distinct, try to increase SYMPREC to e.g.
1E-4
1E-4
RHOSYG internal error: stars are not distinct, try to increase SYMPREC to e.g.
1E-4
###################################################################
Please help me to short out this error.

Thanks & Regards,
Guru

[merzuk.kaltak]

Hello Guru,

please upload an error report containing INCAR, POSCAR, POTCAR, KPOINTS, OUTCAR and stdout.

[gurudayal_behera]

Hello Merzuk,

Please find the attachment of the INCAR, KPOINTS, POSCAR, POTCAR and, OUTCAR files.

Thanks and Regards,
Guru

[merzuk.kaltak]

Dear guru,

The error message

Code: Select all

RHOSYG internal error: stars are not distinct, try to increase SYMPREC to e.g. 1E-4

tells you that vasp cannot symmetrize the charge density in reciprocal space successfully.
Unfortunately, the suggestion to increase SYMPREC to 1E-4 doesn't help either.

The robustness of the symmetry routine has been improved in newer versions and vasp-6.3.2 has no problem with your input. We suggest to update if possible.

However, there is a trick to make your job finish successfully with version 5.4.4.
Vasp-5.4.4 finishes successfully by distorting the ion position slightly.
For instance changing the coordinates of ion 1 in the POSCAR to following line

Code: Select all

0.0000147315288252  0.5000038633688167  0.0013603034597033

the code prints following convergence information to stdout:

Code: Select all

 POSCAR found type information on POSCAR  Cu K  Se
 POSCAR found :  3 types and      12 ions
 scaLAPACK will be used
 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     0.768907250596E+03    0.76891E+03   -0.36959E+04 25088   0.143E+03
DAV:   2     0.578622735442E+02   -0.71104E+03   -0.67569E+03 25104   0.356E+02
DAV:   3    -0.383798709232E+02   -0.96242E+02   -0.92654E+02 35536   0.139E+02
DAV:   4    -0.453993496908E+02   -0.70195E+01   -0.69741E+01 38024   0.401E+01
DAV:   5    -0.455033234008E+02   -0.10397E+00   -0.10390E+00 35464   0.540E+00    0.151E+01
DAV:   6    -0.440167446161E+02    0.14866E+01   -0.48236E+01 35288   0.859E+01    0.108E+01
DAV:   7    -0.413307559898E+02    0.26860E+01   -0.14209E+01 34944   0.513E+01    0.412E+00
DAV:   8    -0.414083166407E+02   -0.77561E-01   -0.21663E+00 40160   0.123E+01    0.287E+00
DAV:   9    -0.413658954050E+02    0.42421E-01   -0.53827E-01 34528   0.117E+01    0.554E-01
DAV:  10    -0.413793493506E+02   -0.13454E-01   -0.92024E-02 36520   0.403E+00    0.277E-01
DAV:  11    -0.413835894603E+02   -0.42401E-02   -0.13656E-02 35216   0.108E+00    0.102E-01
DAV:  12    -0.413854070991E+02   -0.18176E-02   -0.25412E-03 33208   0.441E-01    0.640E-02
DAV:  13    -0.413853545312E+02    0.52568E-04   -0.64673E-04 32752   0.463E-01    0.296E-02
DAV:  14    -0.413854516508E+02   -0.97120E-04   -0.30206E-04 34504   0.189E-01    0.111E-02
DAV:  15    -0.413854716388E+02   -0.19988E-04   -0.38795E-05 32760   0.389E-02    0.296E-03
DAV:  16    -0.413854755084E+02   -0.38695E-05   -0.42986E-06 29824   0.941E-03    0.126E-03
DAV:  17    -0.413854756843E+02   -0.17591E-06   -0.31057E-07 24976   0.316E-03    0.956E-04
DAV:  18    -0.413854761098E+02   -0.42549E-06   -0.30585E-07 24360   0.410E-03    0.631E-04
DAV:  19    -0.413854760788E+02    0.30957E-07   -0.53046E-08 20816   0.212E-03
   1 F= -.41385476E+02 E0= -.41385476E+02  d E =0.000000E+00