why this nve simulation could not work?
Posted: Mon Oct 11, 2010 2:14 pm
Dear vasp administrator:
I am trying to calculate the total energy of liquid inorganic system using vasp from scratch. The initial structure used in poscar file is well-equlibrated, and I have following input file settings:
PREC = Low lower precision is sufficient for MD calculations
ENCUT = 400 cutoff used for the wave plane
IALGO = 48 faster algorithm for long MD runs
MAXMIX = 45 reduces number of iterations after first ionic step
NSW = 1000 number of ionic steps
ISIF = 2 calculate the stress tensor
IBRION = 0 molecular dynamics
POTIM = 1.0 time-step in femtoseconds
TEBEG = 4000 beginning temperature (TEEND = TEBEG)
LREAL = Auto calculates projections in real-space
SMASS = -3 NVE simulation
ISMEAR= -5 tetrahedron method with corrections
NBLOCK= 1 store structure every time step
After trying, I found vasp could not work and showed following error message:
running on 16 nodes
distr: one band on 1 nodes, 16 groups
vasp.4.6.31 08Feb07 complex
POSCAR found : 2 types and 105 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| VASP found 312 degrees of freedom |
| the temperature will equal 2*E(kin)/ (degrees of freedom) |
| this differs from previous releases, where T was 2*E(kin)/(3 NIONS). |
| The new definition is more consistent |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 ### ### ### |
| |
| |
-----------------------------------------------------------------------------
What does this mean and how to improve it? Thanks a lot.
I am trying to calculate the total energy of liquid inorganic system using vasp from scratch. The initial structure used in poscar file is well-equlibrated, and I have following input file settings:
PREC = Low lower precision is sufficient for MD calculations
ENCUT = 400 cutoff used for the wave plane
IALGO = 48 faster algorithm for long MD runs
MAXMIX = 45 reduces number of iterations after first ionic step
NSW = 1000 number of ionic steps
ISIF = 2 calculate the stress tensor
IBRION = 0 molecular dynamics
POTIM = 1.0 time-step in femtoseconds
TEBEG = 4000 beginning temperature (TEEND = TEBEG)
LREAL = Auto calculates projections in real-space
SMASS = -3 NVE simulation
ISMEAR= -5 tetrahedron method with corrections
NBLOCK= 1 store structure every time step
After trying, I found vasp could not work and showed following error message:
running on 16 nodes
distr: one band on 1 nodes, 16 groups
vasp.4.6.31 08Feb07 complex
POSCAR found : 2 types and 105 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| VASP found 312 degrees of freedom |
| the temperature will equal 2*E(kin)/ (degrees of freedom) |
| this differs from previous releases, where T was 2*E(kin)/(3 NIONS). |
| The new definition is more consistent |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 ### ### ### |
| |
| |
-----------------------------------------------------------------------------
What does this mean and how to improve it? Thanks a lot.