Band structure calculations stop with "WARNING: stress and forces are not correct"

[shweta_choudhary]

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!

[jonathan_lahnsteiner2]

Dear Shweta Choudhary,

The warning "stress and forces are not correct" appears in VASP when using ICHARG=11 (for DOS or band structure calculations) because the charge density is fixed and may not match the new k-point grid. This warning is normal and does not affect DOS or band structure results, but you should not use forces or stresses from these runs. Only use ICHARG=11 for post-processing, not for structure relaxation or force calculations.
You can also check this forum post for further information: https://ww.vasp.at/forum/viewtopic.php?t=1474

All the best Jonathan