BRMIX problem

Problems running VASP: crashes, internal errors, "wrong" results.


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lusommmg
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Joined: Fri Oct 26, 2007 2:02 am

BRMIX problem

#1 Post by lusommmg » Sun Apr 27, 2008 1:07 pm

Hi ,I have encounted a problem like this in job.sh.o* file:
---------------------------------------------------------
DAV: 7 -0.614285919509E+04 -0.42699E-01 -
0.41936E-01 27124 0.238E+00
DAV: 8 -0.614286571217E+04 -0.65171E-02 -0.63975E-02 31318 0.659E-01
DAV: 9 -0.614286657274E+04 -0.86057E-03 -0.85592E-03 22324 0.230E-01
DAV: 10 -0.614286677829E+04 -0.20555E-03 -0.20412E-03 19638 0.902E-02
DAV: 11 -0.614286681330E+04 -0.35010E-04 -0.34948E-04 16770 0.554E-02
DAV: 12 -0.614286681902E+04 -0.57207E-05 -0.56893E-05 14112 0.302E-02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 188.50000 new 189.00000
0.415E+02
DAV: 13 -0.247035345187E+04 0.36725E+04 -0.20207E+04 20496 0.320E+02 0.267E+02
DAV: 14 -0.427947973862E+03 0.20424E+04 -0.66408E+03 20036 0.278E+02 0.134E+02
DAV: 15 -0.385028583023E+03 0.42919E+02 -0.82266E+03 26624 0.245E+02 0.121E+02
DAV: 16 -0.197130497622E+03 0.18790E+03 -0.20313E+03 22364 0.213E+02 0.574E+01
DAV: 17 -0.147711191859E+03 0.49419E+02 -0.76690E+02 28804 0.940E+01 0.478E+01
DAV: 18 -0.152846035037E+03 -0.51348E+01 -0.34023E+02 28868 0.586E+01 0.365E+01
DAV: 19 -0.134131859391E+03 0.18714E+02 -0.91449E+01 27744 0.340E+01 0.264E+01
DAV: 20 -0.127671568861E+03 0.64603E+01 -0.27265E+01 27600 0.202E+01 0.170E+01
DAV: 21 -0.124235106612E+03 0.34365E+01 -0.51644E+01 27432 0.266E+01 0.144E+01
DAV: 22 -0.122789068576E+03 0.14460E+01 -0.18352E+01 27168 0.176E+01 0.986E+00
DAV: 23 -0.120172256764E+03 0.26168E+01 -0.12540E+01 27080 0.140E+01 0.303E+00
DAV: 24 -0.120010197257E+03 0.16206E+00 -0.16003E+00 26496 0.611E+00 0.135E+00
DAV: 25 -0.119986640997E+03 0.23556E-01 -0.23191E-01 26064 0.254E+00 0.888E-01
DAV: 26 -0.119982215296E+03 0.44257E-02 -0.18671E-01 25832 0.217E+00 0.513E-01
DAV: 27 -0.119975901445E+03 0.63139E-02 -0.33206E-02 25424 0.869E-01 0.290E-01
DAV: 28 -0.119974783992E+03 0.11175E-02 -0.14019E-02 25176 0.666E-01 0.114E-01
DAV: 29 -0.119974595599E+03 0.18839E-03 -0.20609E-03 26216 0.247E-01 0.512E-02
DAV: 30 -0.119974555464E+03 0.40135E-04 -0.26537E-04 15424 0.990E-02
1 F= -.11997456E+03 E0= -.11998988E+03 d E =-.119975E+03 mag= 0.0001
... ...
--------------------------------------------------
but It seems the job can be finished successfully, does" the density differ problem" affect the result ? if so,how far does the error go ?
Not alwalys " WARNING: grid for Broyden might be to small
" would appear in the OUTCAR! I have try to decrease BMIX or increase AMIX, no use!
Here INCAR follows:
General
SYSTEM = hcp 16.1 optimization
PREC = High
ISTART = 0
ICHARG = 0

Electronic minimization
#ENCUT = 400
#ENAUG = 613.6
ISPIN = 2
ISIF = 3
NELM = 50
NELMIN = 4
NELMDL = -12
EDIFF = 1E-4
#MAXMIX = 80
LREAL = .FALSE.
ADDGRID = .TRUE.
#NBANDS = 32

Ionic relaxation
IALGO = 38
NSW = 40
IBRION = 2
POTIM = 0.5
#BMIX = 0.8
EDIFFG = 1E-3

DOS related parameters
ISMEAR = 1
SIGMA = 0.2
--------------------------------------------
Can anybody help me? Thanks very much!
Last edited by lusommmg on Sun Apr 27, 2008 1:07 pm, edited 1 time in total.

support_vasp
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Joined: Mon Nov 18, 2019 11:00 am

Re: BRMIX problem

#2 Post by support_vasp » Wed Sep 04, 2024 2:03 pm

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP


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