Terminal output: Difference between revisions
m (Huebsch moved page Construction:Screen output to Screen output without leaving a redirect) |
m (Huebsch moved page Screen output to Standard output) |
(No difference)
| |
Revision as of 10:02, 11 March 2025
The screen output of VASP consists of several sections and can contain important warnings and error messages.
The header
The header has a few sections, that may or may not get printed depending on the calculation. Additional information and warnings may be present depending on the calculation and setup.
No of nodes, MPI ranks, OpenMP threads, and parallelization
The first output details rank, threading, and parallelization information.
E.g. with KPAR = 4 and OpenMP threading:
running 16 mpi-ranks, with 4 threads/rank, on 1 nodes distrk: each k-point on 4 cores, 4 groups distr: one band on 1 cores, 4 groups
or without OpenMP threading, but KPAR = 1 and NCORE = 4
running 16 mpi-ranks, with 1 threads/rank, on 1 nodes distrk: each k-point on 16 cores, 1 groups distr: one band on 4 cores, 4 groups
GPU detection
If the executable is installed with support for GPU offloading, and VASP can detect the GPUs on the execution node, it will be mentioned here:
Offloading initialized ... 2 GPUs detected
Version number, build date, and executable type
Note that both the standard and the noncollinear version print out "complex", while the gamma-only version prints "gamma-only":
vasp_std and vasp_ncl:
vasp.6.4.3 19Mar24 (build Sep 03 2024 17:30:01) complex
vasp_gam:
vasp.6.5.0 16Dec24 (build Feb 28 2025 14:30:48) gamma-only
Structure information
POSCAR found type information on POSCAR CoSiTi POSCAR found : 3 types and 4 ions
ScaLAPACK
This line is present if VASP is installed with ScaLAPACK support.
scaLAPACK will be used
LDA part of correlation
The following line prints the implementation selected for the LDA XC energy. E.g.:
LDA part: xc-table for (Slater+PW92), standard interpolation
or
LDA part: xc-table for (Slater(with rela. corr.)+CA(PZ)) , standard interpolation
Reading the WAVECAR header
If a WAVECAR is present, the header is read now
found WAVECAR, reading the header
If the no of k-points changed, a warning is printed here
number of k-points has changed, file: 20 present: 8 trying to continue reading WAVECAR, but it might fail
| Warning: In the case a WAVECAR is read in, but the number of k-points NK1 has changed to NK2, the orbitals of the last k-point of the WAVECAR will be used for all remaining k-points if NK2>NK1. If NK2<NK1, the first NK2 k-points from the WAVECAR will be mapped to the new k-points. In both cases the coordinates of k-points are not considered. Thus, if the no of k-points changes, it is not recommended to restart from a WAVECAR, but from a CHARGCAR file. |
Input file check
If the input files POSCAR, INCAR, and KPOINTS are consistent, the following line is printed
POSCAR, INCAR and KPOINTS ok, starting setup
FFT planning
FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID
Reading WAVECAR and/or CHGCAR
Depending on the availability of the files and the setting of ISTART and ICHARG, the WAVECAR and/or CHGCAR are read now.
reading WAVECAR the WAVECAR file was read successfully charge-density read from file: unknown
If the no of bands increased, this is printed
reading WAVECAR random initialization beyond band 13 the WAVECAR file was read successfully
For ISPIN = 2 the magnetization density can also be read from CHGCAR
reading WAVECAR the WAVECAR file was read successfully charge-density read from file: GaAs magnetization density read from file 1
The body
After the line
entering main loop
the body of the stdout begins. It is essentially equivalent to the OSZICAR file. Please consult the OSZICAR page for an explanation of the presented data.
Error and warning messages
Incorrect usage of INCAR tags will result in errors printed to stdout, and VASP will terminate immediately. E.g. KPAR = .TRUE. will result in:
----------------------------------------------------------------------------- | | | EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### | | E R R R R O O R R ### ### ### | | E R R R R O O R R ### ### ### | | EEEEE RRRRRR RRRRRR O O RRRRRR # # # | | E R R R R O O R R | | E R R R R O O R R ### ### ### | | EEEEEEE R R R R OOOOOOO R R ### ### ### | | | | Error reading item KPAR from file INCAR. | | Error code was IERR= 5 ... . | | | | ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- | | | -----------------------------------------------------------------------------
If the problem is considered less severe, VASP will continue with the execution, but can display a warning. E.g. if the KPOINTS file is missing and KSPACING is not set in the INCAR file, VASP will execute with a default, quite coarse, mesh:
----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The requested file could not be found or opened for reading | | k-point information. Automatic k-point generation is used as a | | fallback, which may lead to unwanted results. | | | -----------------------------------------------------------------------------
Missing information on magnetic moments will result in, probably the wrong, automatic ferromagnetic initialization:
----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You requested a magnetic or noncollinear calculation, but did not | | specify the initial magnetic moment with the MAGMOM tag. Note that | | a default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | -----------------------------------------------------------------------------
| Tip: It is always a good idea to check the stdout (or OUTCAR) for warning messages after a calculation finishes. Often a small oversight can lead to plausible, but incorrect results. |