Failure when switching on spin-orbit coupling
Posted: Mon Nov 05, 2007 7:58 pm
I have made serveral runs on an orthorhombic structure with no problem but then I try to turn on LSORBIT = .true. it fails. I am getting the following error.
Mon Nov 5 14:37:52 EST 2007
/spncpl/zdir
Host is:malachite
Try lamboot
621 /home/users/don/execute/nt_vasp3 running on n0 (o)
622 /home/users/don/execute/nt_vasp3 running on n0 (o)
623 /home/users/don/execute/nt_vasp3 running on n0 (o)
624 /home/users/don/execute/nt_vasp3 running on n0 (o)
625 /home/users/don/execute/nt_vasp3 running on n0 (o)
626 /home/users/don/execute/nt_vasp3 running on n0 (o)
627 /home/users/don/execute/nt_vasp3 running on n0 (o)
628 /home/users/don/execute/nt_vasp3 running on n0 (o)
running on 8 nodes
distr: one band on 8 nodes, 1 groups
vasp.4.6.28 25Jul05 complex
POSCAR found : 4 types and 24 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
found WAVECAR, reading the header
number of k-points has changed, file: 36 present: 64
trying to continue reading WAVECAR, but it might fail
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 1
reading WAVECAR
reading wavefunctions of collinear run, up
reading wavefunctions of collinear run, down
the WAVECAR file was read sucessfully
charge-density read from file: CsCuYS3
magnetization density read from file 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
I made previous self-consistent runs, then keeping everything constant made ICHARG = 11 and the other suggestions made in the manual. Any suggestions would be greatly appreciated.
Mon Nov 5 14:37:52 EST 2007
/spncpl/zdir
Host is:malachite
Try lamboot
621 /home/users/don/execute/nt_vasp3 running on n0 (o)
622 /home/users/don/execute/nt_vasp3 running on n0 (o)
623 /home/users/don/execute/nt_vasp3 running on n0 (o)
624 /home/users/don/execute/nt_vasp3 running on n0 (o)
625 /home/users/don/execute/nt_vasp3 running on n0 (o)
626 /home/users/don/execute/nt_vasp3 running on n0 (o)
627 /home/users/don/execute/nt_vasp3 running on n0 (o)
628 /home/users/don/execute/nt_vasp3 running on n0 (o)
running on 8 nodes
distr: one band on 8 nodes, 1 groups
vasp.4.6.28 25Jul05 complex
POSCAR found : 4 types and 24 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
found WAVECAR, reading the header
number of k-points has changed, file: 36 present: 64
trying to continue reading WAVECAR, but it might fail
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 1
reading WAVECAR
reading wavefunctions of collinear run, up
reading wavefunctions of collinear run, down
the WAVECAR file was read sucessfully
charge-density read from file: CsCuYS3
magnetization density read from file 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
LAPACK: Routine ZPOTRF failed! 1
I made previous self-consistent runs, then keeping everything constant made ICHARG = 11 and the other suggestions made in the manual. Any suggestions would be greatly appreciated.