BRMIX problem
Posted: 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+02DAV: 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!
---------------------------------------------------------
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+02DAV: 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!