VASP failed
Posted: Wed Jul 03, 2024 10:41 pm
Hi,
I am running a geometry optimization (atom positions, unit cell shape, unit cell volume) with the following:
Simplified LSDA+U approach on site Coulomb terms have been added to the following elements:
O p: U-J = 3.0000
Ni d: U-J = 5.5000
Fe d: U-J = 5.5000
This is a spin-polarized magnetic calculation using 'normal' precision and a default planewave cutoff energy of 400.000 eV.
The total magnetic moment is constrained to muB.
I encountered the following error:
VASP failed. Please check VASP.out and OUTCAR.out for the reason.
while executing
"error "VASP failed. Please check $vaspoutname and $filename for the reason.""
(object "::parser0" method "::VASP53::Parser::OUTCAR" body line 36)
invoked from within
"$parser OUTCAR OUTCAR.out"
(object "::batch0" method "::VASP53::Batch::minimization" body line 473)
invoked from within
"$this minimization"
(object "::batch0" method "::VASP53::Batch::run" body line 43)
invoked from within
"$VASP run"
("uplevel" body line 45)
invoked from within
In the OUTCAR file the error message is:
Error EDDDAV: Call to ZHEGV failed. Returncode = 63 1 64
Could you please help? Thanks.
"# Compiled -- no source code available
error "called a copy of a compiled script""
(procedure "run" line 1)
invoked from within
"run"
I am running a geometry optimization (atom positions, unit cell shape, unit cell volume) with the following:
Simplified LSDA+U approach on site Coulomb terms have been added to the following elements:
O p: U-J = 3.0000
Ni d: U-J = 5.5000
Fe d: U-J = 5.5000
This is a spin-polarized magnetic calculation using 'normal' precision and a default planewave cutoff energy of 400.000 eV.
The total magnetic moment is constrained to muB.
I encountered the following error:
VASP failed. Please check VASP.out and OUTCAR.out for the reason.
while executing
"error "VASP failed. Please check $vaspoutname and $filename for the reason.""
(object "::parser0" method "::VASP53::Parser::OUTCAR" body line 36)
invoked from within
"$parser OUTCAR OUTCAR.out"
(object "::batch0" method "::VASP53::Batch::minimization" body line 473)
invoked from within
"$this minimization"
(object "::batch0" method "::VASP53::Batch::run" body line 43)
invoked from within
"$VASP run"
("uplevel" body line 45)
invoked from within
In the OUTCAR file the error message is:
Error EDDDAV: Call to ZHEGV failed. Returncode = 63 1 64
Could you please help? Thanks.
"# Compiled -- no source code available
error "called a copy of a compiled script""
(procedure "run" line 1)
invoked from within
"run"