very serious problems the old and the new charge density di

[ravi3]

Dear all,

I have been using VASP 5.3 gamma version and then I had to change the version to 5.4 gamma version. I tried to run a MD calculation with the same exact input files that I used in version 5.3 for version 5.4.


But I have been getting this message and it takes a lot of time to converge the runs and the runs are stopped with that error.

"very serious problems the old and the new charge density differ"

N E dE d eps ncg rms rms(c)
DAV: 1 -0.471835781889E+07 -0.47184E+07 -0.47173E+07 1728 0.157E+01
DAV: 2 0.172426319060E+03 0.47185E+07 -0.11499E+05 1152 0.470E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 617.92913 new 616.86623
0.127E+02
RMM: 3 -0.329828827299E+03 -0.50226E+03 -0.96954E+03 1328 0.959E+01 0.802E+01
RMM: 4 -0.691700888219E+03 -0.36187E+03 -0.28169E+03 1426 0.407E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 616.86360 new 616.88503
0.476E+01
RMM: 5 -0.815386510985E+03 -0.12369E+03 -0.11419E+03 1154 0.234E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 616.88503 new 616.87394
0.490E+01
RMM: 6 -0.829854073161E+03 -0.14468E+02 -0.23119E+02 1037 0.107E+01 0.463E+01
RMM: 7 -0.825528148999E+03 0.43259E+01 -0.93300E+00 992 0.313E+00 0.341E+01
RMM: 8 -0.818182357986E+03 0.73458E+01 -0.37094E+00 1005 0.221E+00 0.260E+01
RMM: 9 -0.810200584656E+03 0.79818E+01 -0.46760E+00 988 0.219E+00 0.184E+01
RMM: 10 -0.807282042329E+03 0.29185E+01 -0.98977E-01 1121 0.110E+00 0.150E+01
RMM: 11 -0.803475938254E+03 0.38061E+01 -0.18730E+00 1040 0.136E+00 0.939E+00
RMM: 12 -0.801586741912E+03 0.18892E+01 -0.69240E-01 1196 0.916E-01 0.709E+00
RMM: 13 -0.800800134552E+03 0.78661E+00 -0.42157E-02 1366 0.671E-01 0.612E+00
RMM: 14 -0.800088777261E+03 0.71136E+00 0.58976E-04 1363 0.657E-01 0.447E+00
RMM: 15 -0.799580170073E+03 0.50861E+00 0.10576E-02 1372 0.646E-01 0.313E+00
RMM: 16 -0.799285741073E+03 0.29443E+00 0.70941E-02 1389 0.602E-01 0.236E+00
RMM: 17 -0.799104847381E+03 0.18089E+00 0.71861E-02 1393 0.593E-01 0.176E+00
RMM: 18 -0.799025445318E+03 0.79402E-01 0.10563E-01 1411 0.583E-01 0.971E-01
RMM: 19 -0.799000814726E+03 0.24631E-01 0.12548E-01 1416 0.564E-01 0.420E-01
RMM: 20 -0.799004906446E+03 -0.40917E-02 0.15050E-01 1433 0.542E-01 0.267E-01
RMM: 21 -0.799005470230E+03 -0.56378E-03 0.15146E-01 1420 0.541E-01 0.135E-01
RMM: 22 -0.799008423129E+03 -0.29529E-02 0.15127E-01 1411 0.537E-01 0.144E-01
RMM: 23 -0.799009170724E+03 -0.74759E-03 0.15196E-01 1418 0.538E-01 0.583E-02
RMM: 24 -0.799010545999E+03 -0.13753E-02 0.14705E-01 1404 0.536E-01 0.697E-02
RMM: 25 -0.799010700240E+03 -0.15424E-03 0.15269E-01 1403 0.536E-01 0.437E-02
RMM: 26 -0.799011429311E+03 -0.72907E-03 0.14787E-01 1404 0.535E-01 0.459E-02
RMM: 27 -0.799011233157E+03 0.19615E-03 0.15287E-01 1409 0.535E-01 0.345E-02
RMM: 28 -0.799011623140E+03 -0.38998E-03 0.14801E-01 1406 0.534E-01 0.354E-02
RMM: 29 -0.799011347773E+03 0.27537E-03 0.15242E-01 1409 0.534E-01 0.349E-02
RMM: 30 -0.799011455767E+03 -0.10799E-03 0.15062E-01 1408 0.534E-01 0.273E-02
RMM: 31 -0.799011492796E+03 -0.37028E-04 0.15107E-01 1409 0.534E-01 0.290E-02
RMM: 32 -0.799011610809E+03 -0.11801E-03 0.14923E-01 1408 0.534E-01 0.248E-02
RMM: 33 -0.799011462664E+03 0.14814E-03 0.15136E-01 1409 0.534E-01 0.288E-02
RMM: 34 -0.799011506901E+03 -0.44237E-04 0.15021E-01 1409 0.534E-01 0.233E-02


I am unable to understand what is going on with my calculation in version 5.4 since I didn't get this error in version 5.3 with the same input files, Do you think I need to adjust any keyword in the INCAR in order to run this calculation in version 5.4? I am new to VASP so can someone give me some advise on this?

Thank you very much and I appreciate your time on this!

[admin]

try to
-- reduce the mixing parameters
-- increase the 'preconditioning' period (NELMDL)