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RHOSYG internal error
Posted: Mon Nov 28, 2022 1:56 pm
by 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
Re: RHOSYG internal error
Posted: Tue Nov 29, 2022 8:24 am
by merzuk.kaltak
Hello Guru,
please upload an error report containing INCAR, POSCAR, POTCAR, KPOINTS, OUTCAR and stdout.
Re: RHOSYG internal error
Posted: Tue Nov 29, 2022 8:54 am
by gurudayal_behera
Hello Merzuk,
Please find the attachment of the INCAR, KPOINTS, POSCAR, POTCAR and, OUTCAR files.
Thanks and Regards,
Guru
Re: RHOSYG internal error
Posted: Wed Nov 30, 2022 9:57 am
by 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