Terminal output: Difference between revisions
Created page with "The standard output of VASP has several sections. Some examples for each are given below: === No of nodes, MPI ranks, OpenMP threads, and parallelization === The first output details rank, threading, and parallelization information. E.g with 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 thread..." |
No edit summary |
||
| Line 12: | Line 12: | ||
distr: one band on 2 cores, 2 groups | distr: one band on 2 cores, 2 groups | ||
=== Version number, build date and executable type === | === Version number, build date, and executable type === | ||
Note that both the standard and the [[:Category:Noncollinear_magnetism| noncollinear]] version print out "complex", while the gamma-only version prints "gamma-only": | Note that both the standard and the [[:Category:Noncollinear_magnetism| noncollinear]] version print out "complex", while the gamma-only version prints "gamma-only": | ||
<code>vasp_std</code> and <code>vasp_ncl</code>: | <code>vasp_std</code> and <code>vasp_ncl</code>: | ||
| Line 22: | Line 22: | ||
POSCAR found type information on POSCAR CoSiTi | POSCAR found type information on POSCAR CoSiTi | ||
POSCAR found : 3 types and 4 ions | POSCAR found : 3 types and 4 ions | ||
=== ScaLAPACK === | |||
This line is present if VASP is installed with ScaLAPACK, which is a [[Installing_VASP.6.X.X#Requirements| requirement for VASP 6]]. | |||
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 {{FILE| 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 | |||
{{NB|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 [[:Category:Input files | input files]] {{FILE| POSCAR}}, {{FILE| INCAR}}, and {{FILE| KPOINTS}} are consistent, the following line is printed | |||
POSCAR, INCAR and KPOINTS ok, starting setup | |||
Revision as of 16:12, 28 February 2025
The standard output of VASP has several sections. Some examples for each are given below:
No of nodes, MPI ranks, OpenMP threads, and parallelization
The first output details rank, threading, and parallelization information. E.g with 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 NCORE set:
running 16 mpi-ranks, with 1 threads/rank, on 1 nodes distrk: each k-point on 4 cores, 4 groups distr: one band on 2 cores, 2 groups
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, which is a requirement for VASP 6.
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