Band structure calculations stop with "WARNING: stress and forces are not correct"
Posted: Sun May 11, 2025 3:28 pm
Hi support team,
Following BS calculation stops with following warning:
Code: Select all
LDA part: xc-table for Pade appr. of Perdew
POSCAR found type information on POSCAR BiBrO
POSCAR found : 3 types and 176 ions
found WAVECAR, reading the header
number of bands has changed, file: 1000 present: 1440
trying to continue reading WAVECAR, but it might fail
number of k-points has changed, file: 4 present: 120
trying to continue reading WAVECAR, but it might fail
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 48 PID 31804 RUNNING AT cn049
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 49 PID 31805 RUNNING AT cn049
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================Following is the INCAR setting:
Code: Select all
ENCUT = 600.000000
SIGMA = 0.050000
EDIFF = 1.00e-06
ALGO = VeryFast
GGA = PS
PREC = Accurate
IBRION = -1
ICHARG = 11
IDIPOL = 3
ISIF = 2
ISMEAR = 0
ISTART = 1
LORBIT = 11
NSW = 0
NEDOS = 1000
LCHARG = .TRUE.
LDIPOL = .TRUE.
LWAVE = .TRUE.
LREAL = Auto
However, DOS calculations finished without this error. What could be the issue?
Thanks!