retain N= 1 mean eig=*****,what's the meaning of *****

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fegg7502

retain N= 1 mean eig=*****,what's the meaning of *****

#1 Post by fegg7502 » Fri Feb 15, 2008 1:40 pm

DAV: 1 -0.346847198366E+03 -0.34685E+03 -0.32535E+00 3536 0.494E+00
0.416E-01
RMM: 2 -0.346857880287E+03 -0.10682E-01 -0.12331E-01 4109 0.110E+00
0.252E-01
RMM: 3 -0.346856503155E+03 0.13771E-02 -0.63686E-03 3403 0.302E-01
0.148E-01
RMM: 4 -0.346856184558E+03 0.31860E-03 -0.15712E-03 3096 0.112E-01
0.295E-02
RMM: 5 -0.346856174406E+03 0.10152E-04 -0.11431E-04 2139 0.589E-02
41 F= -.34685617E+03 E0= -.34685617E+03 d E =-.138310E-01
BRION: g(F)= 0.647E-03 g(S)= 0.000E+00
BRIONS problems: POTIM should be increased
retain N= 1 mean eig=70.45
eig: 70.452
bond charge predicted
N E dE d eps ncg rms
rms(c)
DAV: 1 -0.346857192199E+03 -0.34686E+03 -0.54164E+00 3536 0.632E+00
0.546E-01
RMM: 2 -0.346875027607E+03 -0.17835E-01 -0.20736E-01 4116 0.141E+00
0.329E-01
RMM: 3 -0.346872823993E+03 0.22036E-02 -0.10653E-02 3486 0.383E-01
0.194E-01
RMM: 4 -0.346872310164E+03 0.51383E-03 -0.26577E-03 3233 0.144E-01
0.392E-02
RMM: 5 -0.346872289445E+03 0.20719E-04 -0.20429E-04 2271 0.749E-02
42 F= -.34687229E+03 E0= -.34687229E+03 d E =-.161150E-01
BRION: g(F)= 0.596E-03 g(S)= 0.000E+00
BRIONS problems: POTIM should be increased
retain N= 1 mean eig=*****
eig: 107.298
bond charge predicted
N E dE d eps ncg rms
usually the line, mean eig= a number,
however, I don't know that why the mean eig=*****, what's the meaning of *****,
thanks in advance

Last edited by fegg7502 on Fri Feb 15, 2008 1:40 pm, edited 1 time in total.

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retain N= 1 mean eig=*****,what's the meaning of *****

#2 Post by admin » Tue Feb 19, 2008 12:25 pm

the asterisks *** simply indicate that the number which has to be written (mean eig) does not fit into the format of the write statement, which is f5.2 in that case (i.e., just 2 digits before the comma).

Please note the "BRIONS problems: POTIM should be increased",
which indicates that your ionic relaxation might get stuck. -->
as the total energies are not converged yet, please follow that instruction and increase POTIM in your INCAR file (default=0.5)
or choose a different relaxation algorithm (IBRION)
Last edited by admin on Tue Feb 19, 2008 12:25 pm, edited 1 time in total.

fegg7502

retain N= 1 mean eig=*****,what's the meaning of *****

#3 Post by fegg7502 » Fri Feb 22, 2008 8:19 am

thanks a lot
Last edited by fegg7502 on Fri Feb 22, 2008 8:19 am, edited 1 time in total.

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