REAL_OPT: internal ERROR
Posted: Wed Apr 24, 2013 1:24 pm
Dear VASP users,
I am doing the ENCUT test for a PbSe supercell containing 64 atoms.
I wanted to scane ENCUT= 200 300 350 400 450 500 600 700 800.
But after ENCUT= 600, I got the following errors consistently:
WARNING: PSMAXN for non-local potential too small
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
My INCAR file is:
SYSTEM = PbSe
ENCUT = 600
ENAUG = 750
SIGMA = 0.1
LREAL = Auto
PREC = Medium
EDIFF = 0.0001
EDIFFG = -0.001
IBRION = 2 # atomic minimisation algorithm (2 or 1)
POTIM = 1.0 # "size" of atomic step
NSW = 0 # maximum number of atomic steps
ISIF = 7 # controls what should be optimised
ALGO = Fast
I am using 8x8x8 Gamma-centered k-mesh.
I did found a thread addressing the same problem in this forum.
But I after I changed the position of Pb and Se, the error still exists.
And seemingly I have to use the PAW-PBE potential always in this series calculation,
therefore I think I can not change the pseudopotentials.
Is 500 already enough for ENCUT scan? By the way, the error also happens in PbS, PbTe, SnTe supercells.
I do not have this problem in unit cell calculations, is this error associated with cell size or number of atoms?
Please give me some suggestions, thank you very much!
Sincerely,
Murphy
I am doing the ENCUT test for a PbSe supercell containing 64 atoms.
I wanted to scane ENCUT= 200 300 350 400 450 500 600 700 800.
But after ENCUT= 600, I got the following errors consistently:
WARNING: PSMAXN for non-local potential too small
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
REAL_OPT: internal ERROR: -48 -48 -48 32
My INCAR file is:
SYSTEM = PbSe
ENCUT = 600
ENAUG = 750
SIGMA = 0.1
LREAL = Auto
PREC = Medium
EDIFF = 0.0001
EDIFFG = -0.001
IBRION = 2 # atomic minimisation algorithm (2 or 1)
POTIM = 1.0 # "size" of atomic step
NSW = 0 # maximum number of atomic steps
ISIF = 7 # controls what should be optimised
ALGO = Fast
I am using 8x8x8 Gamma-centered k-mesh.
I did found a thread addressing the same problem in this forum.
But I after I changed the position of Pb and Se, the error still exists.
And seemingly I have to use the PAW-PBE potential always in this series calculation,
therefore I think I can not change the pseudopotentials.
Is 500 already enough for ENCUT scan? By the way, the error also happens in PbS, PbTe, SnTe supercells.
I do not have this problem in unit cell calculations, is this error associated with cell size or number of atoms?
Please give me some suggestions, thank you very much!
Sincerely,
Murphy