The Warning
Posted: Tue Oct 13, 2015 6:20 pm
VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful... 168
My Kpoint is as followed:
5Te-5Sr
1.00000000000000
4.8244572654739990 -0.0008722095445598 0.0004626721305199
2.4115276040293643 4.1794361539920102 0.0002378994084643
0.0018772264485807 0.0001941055558223 25.2384226021288036
S Te Sn
5 6 2
Selective dynamics
Direct
0.3350498355179994 0.3339798497784514 0.6347497714298242 F F T
0.6683895880767849 0.6673197359733294 0.4828018276190207 F F T
0.0017188328939142 0.0006495691941026 0.3305735932426828 F F T
0.6683905131045762 0.6673204002817741 0.9390793904551202 F F T
0.0017191611219118 0.0006514322126563 0.7867743571133232 F F T
0.0017180001894985 0.0006519652948427 0.5587330274067170 F F T
0.3350590912848261 0.3339752751308254 0.4069781516048465 F F T
0.6684001835620847 0.6673132436303817 0.2611793995382428 F F T
0.0017133918902985 0.0006560475882935 0.0085173781384142 F F T
0.3350383598944049 0.3339864718281547 0.8629231074939199 F F T
0.6683929529853074 0.6673173107088815 0.7109365377598778 F F T
0.6683914842223899 0.6673200165210886 0.1510188671273482 F F T
0.0017184462560067 0.0006487288572359 0.1185845350706671 F F T
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
My KPOINTS IS as followed:
Automatic meshh
0
Monkhorst-pack
11 11 2
0 0 0
My INCAR is as follows:
SYSTEM=self-SOI
Startparameter for this run
#NWRITE = 2 LPETIM=.TURE. # write-flag&timer
#INIWAV = 1 # INIWAV, default is 1,only useful when Istart=0
ISTART = 0 #job : 0-new 1-constant cut-off 2-constant cell size/shape.and cutoff read from WAVECAR
ICHARG = 2 #job : 0-from initial wf 1-from CHGCAR 2-atomic charge density , relax/DOS=2 EK=11
LCHARG = .T.
LWAVE = .T.
ISPIN = 1
######
ISYM = 2 #default 1-US-pp 2-PAW symmetry stuff ON(1 or 2) or OFF(0)
#####
PREC = Accurate
#GGA = PE
#VOSKOWN = 1 #when GGA91 used for magnetic calculation
LORBIT = 11
ENCUT = 290 ev
Electronic Relaxation
NELMIN = 6
NELM = 266 # the max number of electronic SC
EDIFF = 1E-06 # stopping-criterion for ELM
LREAL = A # F-reciprocal T-real A-auto
Ionic Relaxation
IBRION = -1 # ionic relaxation:0-MD 1-quasi-Newton 2-CG DOS/EK =-1
ISIF = 2
NSW = 0 # DOS/EK=0
EDIFFG = -0.01
POTIM = 0.50
DOS related values
ISMEAR = 0
SIGMA = 0.05
NEDOS = 1200
ALgorithm
ALGO = FAST
#spin-orbital interaction
LSORBIT = .TRUE.
SAXIS = 0 0 1
MAGMOM = 1000*0
GGA_COMPAT = .FALSE.
LMAXMIX = 4
ADDGRID = .TRUE.
LVTOT = .TRUE.
LVHAR = .TRUE.
#LDIPOL = .TRUE.
#IDIPOL = 3
What's the matter ? Any suggestion ?
Reciprocal lattice and k-lattice belong to different class of lattices. Often results are still useful... 168
My Kpoint is as followed:
5Te-5Sr
1.00000000000000
4.8244572654739990 -0.0008722095445598 0.0004626721305199
2.4115276040293643 4.1794361539920102 0.0002378994084643
0.0018772264485807 0.0001941055558223 25.2384226021288036
S Te Sn
5 6 2
Selective dynamics
Direct
0.3350498355179994 0.3339798497784514 0.6347497714298242 F F T
0.6683895880767849 0.6673197359733294 0.4828018276190207 F F T
0.0017188328939142 0.0006495691941026 0.3305735932426828 F F T
0.6683905131045762 0.6673204002817741 0.9390793904551202 F F T
0.0017191611219118 0.0006514322126563 0.7867743571133232 F F T
0.0017180001894985 0.0006519652948427 0.5587330274067170 F F T
0.3350590912848261 0.3339752751308254 0.4069781516048465 F F T
0.6684001835620847 0.6673132436303817 0.2611793995382428 F F T
0.0017133918902985 0.0006560475882935 0.0085173781384142 F F T
0.3350383598944049 0.3339864718281547 0.8629231074939199 F F T
0.6683929529853074 0.6673173107088815 0.7109365377598778 F F T
0.6683914842223899 0.6673200165210886 0.1510188671273482 F F T
0.0017184462560067 0.0006487288572359 0.1185845350706671 F F T
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
My KPOINTS IS as followed:
Automatic meshh
0
Monkhorst-pack
11 11 2
0 0 0
My INCAR is as follows:
SYSTEM=self-SOI
Startparameter for this run
#NWRITE = 2 LPETIM=.TURE. # write-flag&timer
#INIWAV = 1 # INIWAV, default is 1,only useful when Istart=0
ISTART = 0 #job : 0-new 1-constant cut-off 2-constant cell size/shape.and cutoff read from WAVECAR
ICHARG = 2 #job : 0-from initial wf 1-from CHGCAR 2-atomic charge density , relax/DOS=2 EK=11
LCHARG = .T.
LWAVE = .T.
ISPIN = 1
######
ISYM = 2 #default 1-US-pp 2-PAW symmetry stuff ON(1 or 2) or OFF(0)
#####
PREC = Accurate
#GGA = PE
#VOSKOWN = 1 #when GGA91 used for magnetic calculation
LORBIT = 11
ENCUT = 290 ev
Electronic Relaxation
NELMIN = 6
NELM = 266 # the max number of electronic SC
EDIFF = 1E-06 # stopping-criterion for ELM
LREAL = A # F-reciprocal T-real A-auto
Ionic Relaxation
IBRION = -1 # ionic relaxation:0-MD 1-quasi-Newton 2-CG DOS/EK =-1
ISIF = 2
NSW = 0 # DOS/EK=0
EDIFFG = -0.01
POTIM = 0.50
DOS related values
ISMEAR = 0
SIGMA = 0.05
NEDOS = 1200
ALgorithm
ALGO = FAST
#spin-orbital interaction
LSORBIT = .TRUE.
SAXIS = 0 0 1
MAGMOM = 1000*0
GGA_COMPAT = .FALSE.
LMAXMIX = 4
ADDGRID = .TRUE.
LVTOT = .TRUE.
LVHAR = .TRUE.
#LDIPOL = .TRUE.
#IDIPOL = 3
What's the matter ? Any suggestion ?