Diverged energy during DFPT calculation.

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abalone
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Diverged energy during DFPT calculation.

#1 Post by abalone » Sun Jan 12, 2014 3:04 pm

I am using Phonopy with DFPT to calculate the phonon dispersion of silicene.
The supercell I used is 3*3 as reported in literature.
However, I found that during DFPT calculation the energy will diverge during the second DOF.

Linear response progress:
Degree of freedom: 2/ 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.235284990488E-01 -0.23528E-01 -0.55648E-03 801 0.504E-01
RMM: 2 -0.219603695460E-02 0.21332E-01 -0.16654E-03 618 0.103E-01 0.578E-02
RMM: 3 0.374028335112E+03 0.37403E+03 -0.39783E-04 649 0.436E-02 0.141E-02
RMM: 4 0.748098316495E+07 0.74806E+07 -0.65498E-05 668 0.157E-02 0.757E-03
RMM: 5 0.149619663716E+12 0.14961E+12 -0.95111E-06 676 0.664E-03 0.184E-03
RMM: 6 0.299239327433E+16 0.29922E+16 -0.60764E-07 695 0.171E-03 0.347E-04
RMM: 7 0.598478654865E+20 0.59845E+20 -0.56977E-08 690 0.455E-04 0.151E-04
RMM: 8 0.119695730973E+25 0.11969E+25 0.11406E-08 693 0.198E-04 0.821E-05
RMM: 9 0.239391461946E+29 0.23938E+29 -0.12927E-08 632 0.207E-04 0.567E-05
RMM: 10 0.478782923892E+33 0.47876E+33 0.98422E-09 648 0.159E-04 0.395E-05
RMM: 11 0.957565847784E+37 0.95752E+37 -0.46883E-09 672 0.113E-04 0.299E-05
RMM: 12 0.191513169557E+42 0.19150E+42 0.62530E-09 663 0.101E-04 0.229E-05
RMM: 13 0.383026339114E+46 0.38301E+46 0.53222E-09 685 0.756E-05 0.139E-05
RMM: 14 0.766052678227E+50 0.76601E+50 0.10554E-08 701 0.598E-05 0.696E-06
RMM: 15 0.153210535645E+55 0.15320E+55 0.18425E-08 711 0.509E-05 0.362E-06
RMM: 16 0.306421071291E+59 0.30641E+59 0.19133E-08 747 0.418E-05 0.176E-06
RMM: 17 0.612842142582E+63 0.61281E+63 0.19257E-08 772 0.389E-05 0.903E-07
RMM: 18 0.122568428516E+68 0.12256E+68 0.19931E-08 780 0.383E-05 0.544E-07
force on displaced ion 1 direction 3 : -0.000 -0.000 -1.850


In the OUTCAR file it was shown that the PAW double counting will be extremely large
PAW double counting = 0.00000000******************
entropy T*S EENTRO = 0.00000000

I am wondering if there is any solution to this problem.
Last edited by abalone on Sun Jan 12, 2014 3:04 pm, edited 1 time in total.

abalone
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Diverged energy during DFPT calculation.

#2 Post by abalone » Wed Jan 15, 2014 3:00 pm

I found this problem was system dependent. I tested it on another cluster will a different compilation of vasp. There is no problem.

They are the same input file and same vasp file (version 5.3.3 purchased from MD).
Last edited by abalone on Wed Jan 15, 2014 3:00 pm, edited 1 time in total.

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