WARNING: CNORMN: search vector ill defined - for larger system
Posted: Sun Jun 05, 2011 6:15 pm
Dear all,
I did calculation for system CoO/Ni that has 541 atoms and I got good convergence. But, when I only increased number of atoms, making more layers of bulk CoO in structure, I got the next message after 21 ionic iterations:
1.RMM: 43 -0.564474633929E+05 0.18225E+03 -0.99538E+00 25282 0.110E+00 0.122E+03
RMM: 44 -0.560694026789E+05 0.37806E+03 -0.63567E+00 25428 0.118E+00 0.121E+03
RMM: 45 -0.560080901096E+05 0.61313E+02 -0.26264E+00 25543 0.844E-01 0.121E+03
RMM: 46 -0.559562171658E+05 0.51873E+02 -0.18669E+01 20448 0.230E+00 0.121E+03
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
.................................................................................
Than, after 21 iterations, after that massage, I increased number of nodes from 128 to 256 and I didn't get that massage, but I didn't get convergence too even after 50 iterations.
Why I didn't get that problem for system with 541 atoms, only for larger one? Why result depends on number of nodes that I use?
I used gamma version of VASP.
Here is the next my input information:
INCAR:
# SCF input for VASP
# Note that VASP uses the FIRST occurence of a keyword
SYSTEM = Co300 Ni216 O325 (P3) ~ CoONi (VASP)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 100
NELMIN = 2
EDIFF = 1.0e-03
EDIFFG = -0.25
VOSKOWN = 1
NBLOCK = 1
NELM = 60
# ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
MAGMOM = 25*3 25*-3 25*3 25*-3 25*3 25*-3 25*3 25*-3 25*3 25*-3 25*3 25*-3 216*2 325*0
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
NPAR = 16
ALGO = Fast
LPANE = F
KPOINT
Automatic mesh
0
Gamma
1 1 1
0. 0. 0.
If you need any additional information, please let me know.
best wishes,
Sergiy
I did calculation for system CoO/Ni that has 541 atoms and I got good convergence. But, when I only increased number of atoms, making more layers of bulk CoO in structure, I got the next message after 21 ionic iterations:
1.RMM: 43 -0.564474633929E+05 0.18225E+03 -0.99538E+00 25282 0.110E+00 0.122E+03
RMM: 44 -0.560694026789E+05 0.37806E+03 -0.63567E+00 25428 0.118E+00 0.121E+03
RMM: 45 -0.560080901096E+05 0.61313E+02 -0.26264E+00 25543 0.844E-01 0.121E+03
RMM: 46 -0.559562171658E+05 0.51873E+02 -0.18669E+01 20448 0.230E+00 0.121E+03
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
.................................................................................
Than, after 21 iterations, after that massage, I increased number of nodes from 128 to 256 and I didn't get that massage, but I didn't get convergence too even after 50 iterations.
Why I didn't get that problem for system with 541 atoms, only for larger one? Why result depends on number of nodes that I use?
I used gamma version of VASP.
Here is the next my input information:
INCAR:
# SCF input for VASP
# Note that VASP uses the FIRST occurence of a keyword
SYSTEM = Co300 Ni216 O325 (P3) ~ CoONi (VASP)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 100
NELMIN = 2
EDIFF = 1.0e-03
EDIFFG = -0.25
VOSKOWN = 1
NBLOCK = 1
NELM = 60
# ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
MAGMOM = 25*3 25*-3 25*3 25*-3 25*3 25*-3 25*3 25*-3 25*3 25*-3 25*3 25*-3 216*2 325*0
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
NPAR = 16
ALGO = Fast
LPANE = F
KPOINT
Automatic mesh
0
Gamma
1 1 1
0. 0. 0.
If you need any additional information, please let me know.
best wishes,
Sergiy