dielectric constant with ionic contribution

[deak]

Hi!

I have tried to calculate the static dielectric constant e(0) with ionic contribution for rutile, using
LEPSILON = .TRUE.
LPEAD = .TRUE.
IBRION = 8
following the advice of the manual. Having no experience with this whatsoever, I specified NSW = 30. VASP finished after writing 30 F =... in the OSZICAR file (see below), and gave me some (reasonably good) values for e(0) in the OUTCAR file.
Now I have two questions:

1) How do I know, whether this is the convergent end result or not?
2) If it is not, can I just continue (with ISTART = 1) where it has been left off?

Thanks for any help.

Peter Deak



30 F= -.53573739E+02 E0= -.53573739E+02 d E =-.188484-190
Linear response reoptimize wavefunctions
DAV: 1 -0.535737387889E+02 -0.90949E-12 0.41252E-12 9600 0.147E-11
Linear response to external field (no local field effect), progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.935640519800E+00 -0.93564E+00 -0.42877E+00 4424 0.444E+00
RMM: 2 -0.118419483176E+01 -0.24855E+00 -0.15732E-02 4910 0.303E-01
RMM: 3 -0.118545515813E+01 -0.12603E-02 -0.32488E-04 4948 0.308E-02
RMM: 4 -0.118545556881E+01 -0.41068E-06 -0.15992E-06 4193 0.182E-03
Linear response to external field (no local field effect), progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.861118966524E+00 -0.86112E+00 -0.37369E+00 4423 0.446E+00
RMM: 2 -0.109300148717E+01 -0.23188E+00 -0.13644E-02 4901 0.302E-01
RMM: 3 -0.109445621172E+01 -0.14547E-02 -0.35517E-04 4950 0.319E-02
RMM: 4 -0.109445677703E+01 -0.56531E-06 -0.16460E-06 4204 0.185E-03
Linear response to external field (no local field effect), progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.110999745586E+01 -0.11100E+01 -0.49203E+00 4402 0.458E+00
RMM: 2 -0.136572120827E+01 -0.25572E+00 -0.18867E-02 4918 0.312E-01
RMM: 3 -0.136701192855E+01 -0.12907E-02 -0.25580E-04 4930 0.270E-02
RMM: 4 -0.136701224256E+01 -0.31401E-06 -0.14233E-06 3997 0.166E-03
Linear response to external field, progress :
Direction: 1
N E dE d eps ncg rms rms(c)
RMM: 1 -0.898379743375E+00 -0.89838E+00 -0.40123E+00 7390 0.445E+00
RMM: 2 -0.113859777677E+01 -0.24022E+00 -0.14686E-02 8180 0.303E-01 0.153E+00
RMM: 3 -0.111950047968E+01 0.19097E-01 -0.49848E-03 64446 0.154E-01 0.947E-01
RMM: 4 -0.112065083988E+01 -0.11504E-02 -0.18184E-03 66610 0.815E-02 0.505E-01
RMM: 5 -0.114392727474E+01 -0.23276E-01 -0.16131E-03 65698 0.843E-02 0.107E-01
RMM: 6 -0.115067321057E+01 -0.67459E-02 -0.68555E-05 70716 0.184E-02 0.204E-02
RMM: 7 -0.115157230815E+01 -0.89910E-03 -0.44659E-06 71329 0.380E-03 0.470E-03
RMM: 8 -0.115177371886E+01 -0.20141E-03 0.27804E-06 71135 0.906E-04 0.209E-03
RMM: 9 -0.115184492497E+01 -0.71206E-04 -0.33001E-06 69336 0.395E-04 0.975E-04
RMM: 10 -0.115187897422E+01 -0.34049E-04 0.18286E-06 65524 0.222E-04 0.131E-04
RMM: 11 -0.115188122699E+01 -0.22528E-05 -0.52017E-11 41594 0.520E-05 0.271E-05
RMM: 12 -0.115188070492E+01 0.52206E-06 0.00000E+00 20597 0.540E-05 0.739E-06
Linear response to external field, progress :
Direction: 2
N E dE d eps ncg rms rms(c)
RMM: 1 -0.898379742949E+00 -0.89838E+00 -0.40123E+00 7390 0.445E+00
RMM: 2 -0.113859854216E+01 -0.24022E+00 -0.14691E-02 8180 0.303E-01 0.153E+00
RMM: 3 -0.111950054465E+01 0.19098E-01 -0.49858E-03 64441 0.154E-01 0.947E-01
RMM: 4 -0.112065079161E+01 -0.11502E-02 -0.18182E-03 66610 0.815E-02 0.505E-01
RMM: 5 -0.114392726009E+01 -0.23276E-01 -0.16131E-03 65694 0.843E-02 0.107E-01
RMM: 6 -0.115067316852E+01 -0.67459E-02 -0.68552E-05 70716 0.184E-02 0.204E-02
RMM: 7 -0.115157228853E+01 -0.89912E-03 -0.44660E-06 71324 0.380E-03 0.470E-03
RMM: 8 -0.115177371379E+01 -0.20143E-03 0.27804E-06 71134 0.906E-04 0.209E-03
RMM: 9 -0.115184490989E+01 -0.71196E-04 -0.33001E-06 69334 0.395E-04 0.975E-04
RMM: 10 -0.115187898478E+01 -0.34075E-04 0.18286E-06 65522 0.222E-04 0.131E-04
RMM: 11 -0.115188120898E+01 -0.22242E-05 -0.51845E-11 41592 0.520E-05 0.271E-05
RMM: 12 -0.115188070499E+01 0.50399E-06 0.00000E+00 20583 0.541E-05 0.739E-06
Linear response to external field, progress :
Direction: 3
N E dE d eps ncg rms rms(c)
RMM: 1 -0.110999745586E+01 -0.11100E+01 -0.49203E+00 4402 0.458E+00
RMM: 2 -0.136572120827E+01 -0.25572E+00 -0.18867E-02 4918 0.312E-01 0.150E+00
RMM: 3 -0.135832038409E+01 0.74008E-02 -0.33689E-03 33506 0.127E-01 0.832E-01
RMM: 4 -0.139207115877E+01 -0.33751E-01 -0.44654E-03 44727 0.141E-01 0.158E-01
RMM: 5 -0.140347598397E+01 -0.11405E-01 -0.18300E-04 47749 0.285E-02 0.298E-02
RMM: 6 -0.140458540831E+01 -0.11094E-02 -0.43195E-06 47786 0.458E-03 0.142E-02
RMM: 7 -0.140499668486E+01 -0.41128E-03 -0.11653E-06 46532 0.190E-03 0.478E-03
RMM: 8 -0.140527002353E+01 -0.27334E-03 -0.24410E-07 45769 0.106E-03 0.190E-03
RMM: 9 -0.140536889002E+01 -0.98866E-04 -0.83625E-08 45500 0.526E-04 0.153E-04
RMM: 10 -0.140537131788E+01 -0.24279E-05 -0.61652E-12 37585 0.434E-05 0.267E-05
RMM: 11 -0.140537072025E+01 0.59763E-06 -0.46552E-13 18094 0.449E-05 0.654E-06
Linear response DOF= 4
Linear response progress:
Degree of freedom: 1/ 4
N E dE d eps ncg rms rms(c)
RMM: 1 -0.407058241248E+00 -0.40650E+00 -0.13677E+01 44069 0.132E+01
RMM: 2 -0.442907174978E+00 -0.35849E-01 -0.14599E-02 82204 0.237E-01 0.276E-01
RMM: 3 -0.438535910156E+00 0.43713E-02 -0.18914E-04 91057 0.268E-02 0.120E-01
RMM: 4 -0.436273198715E+00 0.22627E-02 -0.73205E-05 91418 0.167E-02 0.452E-02
RMM: 5 -0.435721679668E+00 0.55152E-03 -0.25465E-06 94630 0.353E-03 0.279E-02
RMM: 6 -0.435051602449E+00 0.67008E-03 -0.72767E-06 86260 0.566E-03 0.333E-03
RMM: 7 -0.435100751258E+00 -0.49149E-04 -0.75390E-08 92527 0.607E-04 0.710E-04
RMM: 8 -0.435113821931E+00 -0.13071E-04 -0.20841E-09 92051 0.180E-04 0.229E-04
RMM: 9 -0.435120815865E+00 -0.69939E-05 -0.30006E-10 90900 0.584E-05 0.598E-05
RMM: 10 -0.435121487488E+00 -0.67162E-06 -0.31220E-09 90924 0.118E-05 0.302E-05
Linear response progress:
Degree of freedom: 2/ 4
N E dE d eps ncg rms rms(c)
RMM: 1 -0.379959509840E+00 0.55162E-01 -0.13591E+01 27690 0.128E+01
RMM: 2 -0.416066089276E+00 -0.36107E-01 -0.12978E-02 50419 0.219E-01 0.303E-01
RMM: 3 -0.411970606974E+00 0.40955E-02 -0.15929E-04 56031 0.240E-02 0.126E-01
RMM: 4 -0.409757465632E+00 0.22131E-02 -0.36310E-05 56689 0.120E-02 0.406E-02
RMM: 5 -0.408602351314E+00 0.11551E-02 -0.56068E-06 57024 0.595E-03 0.421E-03
RMM: 6 -0.408617651272E+00 -0.15300E-04 0.18563E-06 59633 0.442E-04 0.244E-03
RMM: 7 -0.408635620874E+00 -0.17970E-04 0.18411E-06 58086 0.291E-04 0.641E-04
RMM: 8 -0.408641011875E+00 -0.53910E-05 0.18633E-06 56614 0.118E-04 0.202E-04
RMM: 9 -0.408645261903E+00 -0.42500E-05 0.18641E-06 58077 0.296E-05 0.106E-04
RMM: 10 -0.408649352531E+00 -0.40906E-05 0.18642E-06 53650 0.246E-05 0.187E-05
RMM: 11 -0.408649561465E+00 -0.20893E-06 0.18653E-06 51030 0.575E-06 0.100E-05
Linear response progress:
Degree of freedom: 3/ 4
N E dE d eps ncg rms rms(c)
RMM: 1 -0.373495709093E+00 0.35154E-01 0.35753E-01 84443 0.730E-01
RMM: 2 -0.373443873376E+00 0.51836E-04 -0.16782E-03 89621 0.770E-02 0.158E-01
RMM: 3 -0.374515236643E+00 -0.10714E-02 -0.12627E-04 94002 0.214E-02 0.957E-02
RMM: 4 -0.375145851142E+00 -0.63061E-03 -0.25124E-05 95403 0.107E-02 0.477E-02
RMM: 5 -0.376118427173E+00 -0.97258E-03 -0.37114E-05 90905 0.894E-03 0.187E-02
RMM: 6 -0.376293701908E+00 -0.17527E-03 -0.24644E-06 93920 0.229E-03 0.877E-03
RMM: 7 -0.376330339839E+00 -0.36638E-04 0.27480E-06 87940 0.131E-03 0.178E-03
RMM: 8 -0.376332285273E+00 -0.19454E-05 0.40939E-06 94531 0.213E-04 0.735E-04
RMM: 9 -0.376331979155E+00 0.30612E-06 0.43160E-06 91744 0.122E-04 0.255E-04
Linear response progress:
Degree of freedom: 4/ 4
N E dE d eps ncg rms rms(c)
RMM: 1 -0.358620553830E+00 0.17711E-01 0.38371E-01 75057 0.739E-01
RMM: 2 -0.359972712868E+00 -0.13522E-02 -0.13964E-03 78559 0.693E-02 0.155E-01
RMM: 3 -0.361412587257E+00 -0.14399E-02 -0.98119E-05 81284 0.185E-02 0.816E-02
RMM: 4 -0.363551436153E+00 -0.21388E-02 -0.91913E-05 79144 0.184E-02 0.205E-02
RMM: 5 -0.363681340486E+00 -0.12990E-03 -0.22470E-06 81790 0.318E-03 0.383E-03
RMM: 6 -0.363688005284E+00 -0.66648E-05 -0.85015E-08 84328 0.538E-04 0.168E-03
RMM: 7 -0.363688726341E+00 -0.72106E-06 0.21954E-09 84625 0.194E-04 0.503E-04
Linear response finished

[admin]

you need not set NSW in that case, VASP automatically determines the degrees of freedom necessary to put up the Hessian Matrix of your system.