Slow convergence problem

Message

mssb2 · #1 Post by **mssb2** » Mon Nov 16, 2009 6:50 am

Dear All,

I am trying to converge a 55 atoms Pd cluster. The INCAR file i am using is as follows:

LREAL = Auto
ISPIN = 1
GGA = PE
AMIX = 0.2
BMIX = 0.0001
AMIX_MAG = 0.8
BMIX_MAG = 0.0001
ISMEAR = 0
SIGMA = 0.02

EDIFF = 0.0001
EDIFFG = -0.005

IBRION = 1
NELMIN = 8
NSW = 300
POTIM = 0.75
ISYM = 0
LORBIT = 10

I am facing a convergence problem, the force on individual atoms has been reduced but the total drift values are large .
7.14640 10.88876 12.24719 0.001150 0.002056 0.001798
8.43613 11.18171 14.73260 -0.000487 0.002247 -0.001213
8.19240 13.86619 14.52927 0.007533 -0.004040 -0.002774
8.18137 8.56754 10.98442 0.001524 -0.005180 0.007708
6.75011 12.01348 9.80646 -0.002871 0.007476 0.004538
10.11909 7.43923 12.70238 -0.000142 0.006888 0.003434
9.54908 7.65660 8.82173 0.002270 0.000438 0.002273
10.26898 9.04554 15.02375 -0.000375 -0.000285 0.000968
11.88374 10.63581 16.49744 0.000543 -0.000149 0.000664
12.73781 6.80774 12.98022 -0.002911 -0.001386 0.003512
7.83084 8.65104 13.74754 0.004102 0.005220 0.002614
6.88834 13.59583 12.05956 -0.000233 -0.004128 -0.003358
7.76281 9.71704 8.54054 0.004167 -0.001587 0.002512
11.47621 6.50681 10.53545 0.000331 -0.004333 0.006632
12.89700 8.38834 15.29303 0.015565 0.000798 0.000884
10.05937 12.75949 16.23192 0.002849 -0.003769 0.000192
16.10801 9.40575 10.93767 0.003455 -0.002790 -0.004919
15.24108 13.27994 14.45624 -0.001729 0.002022 0.000326
11.52627 16.49403 12.46680 0.004456 -0.003005 0.001853
12.94152 10.23906 6.77637 -0.000521 0.001615 0.001278
10.10394 14.61034 7.70726 -0.009188 -0.002035 0.002054
-----------------------------------------------------------------------------------
total drift: -0.108220 0.183298 0.049944

Can anyone help me to solve this problem. Thanking you in advance.

bxcute · #2 Post by **bxcute** » Sun Nov 22, 2009 6:08 am

have a try for ISMEAR = 1,see if it is still incorrected.