A strange output
Posted: Wed Apr 16, 2014 11:30 am
Dear friends
I have compiled the parallel version of the vasp and then executed the benchmark problem. My output file is as below
Archive: benchmark.zip
inflating: benchmark/INCAR
inflating: benchmark/KPOINTS
inflating: benchmark/POSCAR
inflating: benchmark/POTCAR
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.36 17Feb09 complex
POSCAR found : 1 types and 8 ions
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.36 17Feb09 complex
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
running on 1 nodes
distr: one band on 1 nodes, 1 groups
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.36 17Feb09 complex
vasp.4.6.36 17Feb09 complex
POSCAR found : 1 types and 8 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR found : 1 types and 8 ions
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
running on 1 nodes
distr: one band on 1 nodes, 1 groups
POSCAR found : 1 types and 8 ions
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.36 17Feb09 complex
vasp.4.6.36 17Feb09 complex
running on 1 nodes
distr: one band on 1 nodes, 1 groups
POSCAR found : 1 types and 8 ions
vasp.4.6.36 17Feb09 complex
POSCAR found : 1 types and 8 ions
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
running on 1 nodes
distr: one band on 1 nodes, 1 groups
running on 1 nodes
distr: one band on 1 nodes, 1 groups
running on 1 nodes
distr: one band on 1 nodes, 1 groups
LDA part: xc-table for Ceperly-Alder, standard interpolation
running on 1 nodes
distr: one band on 1 nodes, 1 groups
LDA part: xc-table for Ceperly-Alder, standard interpolation
vasp.4.6.36 17Feb09 complex
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.36 17Feb09 complex
vasp.4.6.36 17Feb09 complex
running on 1 nodes
distr: one band on 1 nodes, 1 groups
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
vasp.4.6.36 17Feb09 complex
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
vasp.4.6.36 17Feb09 complex
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
POSCAR found : 1 types and 8 ions
POSCAR found : 1 types and 8 ions
vasp.4.6.36 17Feb09 complex
POSCAR found : 1 types and 8 ions
running on 1 nodes
distr: one band on 1 nodes, 1 groups
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
running on 1 nodes
distr: one band on 1 nodes, 1 groups
FFT: planning ... 4
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
vasp.4.6.36 17Feb09 complex
reading WAVECAR
POSCAR found : 1 types and 8 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR found : 1 types and 8 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
vasp.4.6.36 17Feb09 complex
running on 1 nodes
distr: one band on 1 nodes, 1 groups
POSCAR found : 1 types and 8 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR found : 1 types and 8 ions
vasp.4.6.36 17Feb09 complex
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
POSCAR found : 1 types and 8 ions
WARNING: wrap around errors must be expected
POSCAR found : 1 types and 8 ions
POSCAR found : 1 types and 8 ions
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.36 17Feb09 complex
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.36 17Feb09 complex
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
FFT: planning ... 4
prediction of wavefunctions initialized - no I/O
reading WAVECAR
POSCAR found : 1 types and 8 ions
entering main loop
running on 1 nodes
distr: one band on 1 nodes, 1 groups
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.36 17Feb09 complex
running on 1 nodes
distr: one band on 1 nodes, 1 groups
N E dE d eps ncg rms rms(c)
running on 1 nodes
distr: one band on 1 nodes, 1 groups
running on 1 nodes
distr: one band on 1 nodes, 1 groups
prediction of wavefunctions initialized - no I/O
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
entering main loop
vasp.4.6.36 17Feb09 complex
LDA part: xc-table for Ceperly-Alder, standard interpolation
vasp.4.6.36 17Feb09 complex
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.36 17Feb09 complex
POSCAR found : 1 types and 8 ions
N E dE d eps ncg rms rms(c)
POSCAR, INCAR and KPOINTS ok, starting setup
vasp.4.6.36 17Feb09 complex
WARNING: wrap around errors must be expected
POSCAR found : 1 types and 8 ions
vasp.4.6.36 17Feb09 complex
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
FFT: planning ... 4
reading WAVECAR
POSCAR found : 1 types and 8 ions
POSCAR found : 1 types and 8 ions
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
POSCAR found : 1 types and 8 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR found : 1 types and 8 ions
POSCAR found : 1 types and 8 ions
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Ceperly-Alder, standard interpolation
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
LDA part: xc-table for Ceperly-Alder, standard interpolation
LDA part: xc-table for Ceperly-Alder, standard interpolation
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Ceperly-Alder, standard interpolation
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
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 21 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 |
| |
-----------------------------------------------------------------------------
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
LDA part: xc-table for Ceperly-Alder, standard interpolation
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
LDA part: xc-table for Ceperly-Alder, standard interpolation
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
WARNING: wrap around errors must be expected
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
WARNING: wrap around errors must be expected
FFT: planning ... 4
reading WAVECAR
FFT: planning ... 4
POSCAR, INCAR and KPOINTS ok, starting setup
reading WAVECAR
WARNING: wrap around errors must be expected
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
FFT: planning ... 4
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
FFT: planning ... 4
reading WAVECAR
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
reading WAVECAR
FFT: planning ... 4
reading WAVECAR
prediction of wavefunctions initialized - no I/O
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
POSCAR, INCAR and KPOINTS ok, starting setup
entering main loop
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
POSCAR, INCAR and KPOINTS ok, starting setup
N E dE d eps ncg rms rms(c)
POSCAR, INCAR and KPOINTS ok, starting setup
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
LDA part: xc-table for Ceperly-Alder, standard interpolation
WARNING: wrap around errors must be expected
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
LDA part: xc-table for Ceperly-Alder, standard interpolation
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
FFT: planning ... 4
reading WAVECAR
WARNING: wrap around errors must be expected
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... 4
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
reading WAVECAR
FFT: planning ... 4
reading WAVECAR
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
FFT: planning ... 4
LDA part: xc-table for Ceperly-Alder, standard interpolation
WARNING: wrap around errors must be expected
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
reading WAVECAR
prediction of wavefunctions initialized - no I/O
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
WARNING: wrap around errors must be expected
POSCAR, INCAR and KPOINTS ok, starting setup
LDA part: xc-table for Ceperly-Alder, standard interpolation
prediction of wavefunctions initialized - no I/O
entering main loop
WARNING: wrap around errors must be expected
FFT: planning ... 4
reading WAVECAR
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
prediction of wavefunctions initialized - no I/O
entering main loop
N E dE d eps ncg rms rms(c)
N E dE d eps ncg rms rms(c)
entering main loop
FFT: planning ... 4
reading WAVECAR
prediction of wavefunctions initialized - no I/O
LDA part: xc-table for Ceperly-Alder, standard interpolation
prediction of wavefunctions initialized - no I/O
POSCAR, INCAR and KPOINTS ok, starting setup
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Ceperly-Alder, standard interpolation
FFT: planning ... 4
prediction of wavefunctions initialized - no I/O
entering main loop
N E dE d eps ncg rms rms(c)
entering main loop
N E dE d eps ncg rms rms(c)
WARNING: wrap around errors must be expected
reading WAVECAR
POSCAR, INCAR and KPOINTS ok, starting setup
N E dE d eps ncg rms rms(c)
WARNING: wrap around errors must be expected
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
prediction of wavefunctions initialized - no I/O
entering main loop
N E dE d eps ncg rms rms(c)
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 4
prediction of wavefunctions initialized - no I/O
entering main loop
reading WAVECAR
POSCAR, INCAR and KPOINTS ok, starting setup
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
prediction of wavefunctions initialized - no I/O
entering main loop
N E dE d eps ncg rms rms(c)
N E dE d eps ncg rms rms(c)
FFT: planning ... 4
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
entering main loop
WARNING: wrap around errors must be expected
FFT: planning ... 4
N E dE d eps ncg rms rms(c)
reading WAVECAR
reading WAVECAR
prediction of wavefunctions initialized - no I/O
POSCAR, INCAR and KPOINTS ok, starting setup
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
WARNING: wrap around errors must be expected
entering main loop
POSCAR, INCAR and KPOINTS ok, starting setup
prediction of wavefunctions initialized - no I/O
N E dE d eps ncg rms rms(c)
FFT: planning ... 4
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 4
WARNING: wrap around errors must be expected
entering main loop
reading WAVECAR
reading WAVECAR
POSCAR, INCAR and KPOINTS ok, starting setup
prediction of wavefunctions initialized - no I/O
WARNING: wrap around errors must be expected
N E dE d eps ncg rms rms(c)
POSCAR, INCAR and KPOINTS ok, starting setup
entering main loop
prediction of wavefunctions initialized - no I/O
FFT: planning ... 4
reading WAVECAR
N E dE d eps ncg rms rms(c)
prediction of wavefunctions initialized - no I/O
entering main loop
FFT: planning ... 4
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
reading WAVECAR
WARNING: wrap around errors must be expected
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
N E dE d eps ncg rms rms(c)
FFT: planning ... 4
entering main loop
N E dE d eps ncg rms rms(c)
reading WAVECAR
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
prediction of wavefunctions initialized - no I/O
prediction of wavefunctions initialized - no I/O
FFT: planning ... 4
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
entering main loop
N E dE d eps ncg rms rms(c)
reading WAVECAR
prediction of wavefunctions initialized - no I/O
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
entering main loop
N E dE d eps ncg rms rms(c)
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
entering main loop
N E dE d eps ncg rms rms(c)
prediction of wavefunctions initialized - no I/O
prediction of wavefunctions initialized - no I/O
entering main loop
entering main loop
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
N E dE d eps ncg rms rms(c)
N E dE d eps ncg rms rms(c)
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
prediction of wavefunctions initialized - no I/O
entering main loop
N E dE d eps ncg rms rms(c)
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
prediction of wavefunctions initialized - no I/O
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
entering main loop
N E dE d eps ncg rms rms(c)
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 9 -0.902980797617E+04 -0.22214E+00 -0.22101E+00 106 0.468E+00
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 9 -0.902980797617E+04 -0.22214E+00 -0.22101E+00 106 0.468E+00
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 10 -0.902982759960E+04 -0.19623E-01 -0.32163E-01 107 0.141E+00
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 10 -0.902982759960E+04 -0.19623E-01 -0.32163E-01 107 0.141E+00
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 9 -0.902980797617E+04 -0.22214E+00 -0.22101E+00 106 0.468E+00
RMM: 11 -0.902982940812E+04 -0.18085E-02 -0.41962E-02 98 0.914E-01
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 9 -0.902980797617E+04 -0.22214E+00 -0.22101E+00 106 0.468E+00
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 9 -0.902980797617E+04 -0.22214E+00 -0.22101E+00 106 0.468E+00
RMM: 9 -0.902980797617E+04 -0.22214E+00 -0.22101E+00 106 0.468E+00
RMM: 9 -0.902980797617E+04 -0.22214E+00 -0.22101E+00 106 0.468E+00
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 9 -0.902980797617E+04 -0.22214E+00 -0.22101E+00 106 0.468E+00
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 11 -0.902982940812E+04 -0.18085E-02 -0.41962E-02 98 0.914E-01
RMM: 10 -0.902982759960E+04 -0.19623E-01 -0.32163E-01 107 0.141E+00
RMM: 9 -0.902980797617E+04 -0.22214E+00 -0.22101E+00 106 0.468E+00
RMM: 9 -0.902980797617E+04 -0.22214E+00 -0.22101E+00 106 0.468E+00
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 12 -0.902982938097E+04 0.27143E-04 -0.20583E-03 70 0.753E-02 0.174E+01
RMM: 9 -0.902980797617E+04 -0.22214E+00 -0.22101E+00 106 0.468E+00
RMM: 9 -0.902980797617E+04 -0.22214E+00 -0.22101E+00 106 0.468E+00
RMM: 9 -0.902980797617E+04 -0.22214E+00 -0.22101E+00 106 0.468E+00
RMM: 9 -0.902980797617E+04 -0.22214E+00 -0.22101E+00 106 0.468E+00
RMM: 10 -0.902982759960E+04 -0.19623E-01 -0.32163E-01 107 0.141E+00
RMM: 9 -0.902980797617E+04 -0.22214E+00 -0.22101E+00 106 0.468E+00
RMM: 9 -0.902980797617E+04 -0.22214E+00 -0.22101E+00 106 0.468E+00
RMM: 10 -0.902982759960E+04 -0.19623E-01 -0.32163E-01 107 0.141E+00
RMM: 9 -0.902980797617E+04 -0.22214E+00 -0.22101E+00 106 0.468E+00
RMM: 9 -0.902980797617E+04 -0.22214E+00 -0.22101E+00 106 0.468E+00
RMM: 9 -0.902980797617E+04 -0.22214E+00 -0.22101E+00 106 0.468E+00
RMM: 11 -0.902982940812E+04 -0.18085E-02 -0.41962E-02 98 0.914E-01
RMM: 10 -0.902982759960E+04 -0.19623E-01 -0.32163E-01 107 0.141E+00
RMM: 10 -0.902982759960E+04 -0.19623E-01 -0.32163E-01 107 0.141E+00
RMM: 9 -0.902980797617E+04 -0.22214E+00 -0.22101E+00 106 0.468E+00
RMM: 10 -0.902982759960E+04 -0.19623E-01 -0.32163E-01 107 0.141E+00
RMM: 9 -0.902980797617E+04 -0.22214E+00 -0.22101E+00 106 0.468E+00
RMM: 12 -0.902982938097E+04 0.27143E-04 -0.20583E-03 70 0.753E-02 0.174E+01
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 9 -0.902980797617E+04 -0.22214E+00 -0.22101E+00 106 0.468E+00
RMM: 10 -0.902982759960E+04 -0.19623E-01 -0.32163E-01 107 0.141E+00
RMM: 9 -0.902980797617E+04 -0.22214E+00 -0.22101E+00 106 0.468E+00
RMM: 10 -0.902982759960E+04 -0.19623E-01 -0.32163E-01 107 0.141E+00
RMM: 10 -0.902982759960E+04 -0.19623E-01 -0.32163E-01 107 0.141E+00
RMM: 10 -0.902982759960E+04 -0.19623E-01 -0.32163E-01 107 0.141E+00
RMM: 11 -0.902982940812E+04 -0.18085E-02 -0.41962E-02 98 0.914E-01
RMM: 12 -0.902982938097E+04 0.27143E-04 -0.20583E-03 70 0.753E-02 0.174E+01
RMM: 11 -0.902982940812E+04 -0.18085E-02 -0.41962E-02 98 0.914E-01
RMM: 10 -0.902982759960E+04 -0.19623E-01 -0.32163E-01 107 0.141E+00
RMM: 10 -0.902982759960E+04 -0.19623E-01 -0.32163E-01 107 0.141E+00
RMM: 10 -0.902982759960E+04 -0.19623E-01 -0.32163E-01 107 0.141E+00
RMM: 10 -0.902982759960E+04 -0.19623E-01 -0.32163E-01 107 0.141E+00
RMM: 11 -0.902982940812E+04 -0.18085E-02 -0.41962E-02 98 0.914E-01
RMM: 10 -0.902982759960E+04 -0.19623E-01 -0.32163E-01 107 0.141E+00
RMM: 10 -0.902982759960E+04 -0.19623E-01 -0.32163E-01 107 0.141E+00
RMM: 11 -0.902982940812E+04 -0.18085E-02 -0.41962E-02 98 0.914E-01
RMM: 11 -0.902982940812E+04 -0.18085E-02 -0.41962E-02 98 0.914E-01
RMM: 10 -0.902982759960E+04 -0.19623E-01 -0.32163E-01 107 0.141E+00
RMM: 10 -0.902982759960E+04 -0.19623E-01 -0.32163E-01 107 0.141E+00
RMM: 13 -0.902286223212E+04 0.69671E+01 -0.26141E+01 104 0.255E+01 0.381E+00
RMM: 11 -0.902982940812E+04 -0.18085E-02 -0.41962E-02 98 0.914E-01
RMM: 10 -0.902982759960E+04 -0.19623E-01 -0.32163E-01 107 0.141E+00
RMM: 11 -0.902982940812E+04 -0.18085E-02 -0.41962E-02 98 0.914E-01
RMM: 9 -0.902980797617E+04 -0.22214E+00 -0.22101E+00 106 0.468E+00
RMM: 10 -0.902982759960E+04 -0.19623E-01 -0.32163E-01 107 0.141E+00
RMM: 10 -0.902982759960E+04 -0.19623E-01 -0.32163E-01 107 0.141E+00
RMM: 13 -0.902286223212E+04 0.69671E+01 -0.26141E+01 104 0.255E+0
I have compiled the parallel version of the vasp and then executed the benchmark problem. My output file is as below
Archive: benchmark.zip
inflating: benchmark/INCAR
inflating: benchmark/KPOINTS
inflating: benchmark/POSCAR
inflating: benchmark/POTCAR
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.36 17Feb09 complex
POSCAR found : 1 types and 8 ions
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.36 17Feb09 complex
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
running on 1 nodes
distr: one band on 1 nodes, 1 groups
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.36 17Feb09 complex
vasp.4.6.36 17Feb09 complex
POSCAR found : 1 types and 8 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR found : 1 types and 8 ions
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
running on 1 nodes
distr: one band on 1 nodes, 1 groups
POSCAR found : 1 types and 8 ions
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.36 17Feb09 complex
vasp.4.6.36 17Feb09 complex
running on 1 nodes
distr: one band on 1 nodes, 1 groups
POSCAR found : 1 types and 8 ions
vasp.4.6.36 17Feb09 complex
POSCAR found : 1 types and 8 ions
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
running on 1 nodes
distr: one band on 1 nodes, 1 groups
running on 1 nodes
distr: one band on 1 nodes, 1 groups
running on 1 nodes
distr: one band on 1 nodes, 1 groups
LDA part: xc-table for Ceperly-Alder, standard interpolation
running on 1 nodes
distr: one band on 1 nodes, 1 groups
LDA part: xc-table for Ceperly-Alder, standard interpolation
vasp.4.6.36 17Feb09 complex
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.36 17Feb09 complex
vasp.4.6.36 17Feb09 complex
running on 1 nodes
distr: one band on 1 nodes, 1 groups
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
vasp.4.6.36 17Feb09 complex
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
vasp.4.6.36 17Feb09 complex
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
POSCAR found : 1 types and 8 ions
POSCAR found : 1 types and 8 ions
vasp.4.6.36 17Feb09 complex
POSCAR found : 1 types and 8 ions
running on 1 nodes
distr: one band on 1 nodes, 1 groups
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
running on 1 nodes
distr: one band on 1 nodes, 1 groups
FFT: planning ... 4
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
vasp.4.6.36 17Feb09 complex
reading WAVECAR
POSCAR found : 1 types and 8 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR found : 1 types and 8 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
vasp.4.6.36 17Feb09 complex
running on 1 nodes
distr: one band on 1 nodes, 1 groups
POSCAR found : 1 types and 8 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR found : 1 types and 8 ions
vasp.4.6.36 17Feb09 complex
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
POSCAR found : 1 types and 8 ions
WARNING: wrap around errors must be expected
POSCAR found : 1 types and 8 ions
POSCAR found : 1 types and 8 ions
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.36 17Feb09 complex
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.36 17Feb09 complex
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
FFT: planning ... 4
prediction of wavefunctions initialized - no I/O
reading WAVECAR
POSCAR found : 1 types and 8 ions
entering main loop
running on 1 nodes
distr: one band on 1 nodes, 1 groups
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.36 17Feb09 complex
running on 1 nodes
distr: one band on 1 nodes, 1 groups
N E dE d eps ncg rms rms(c)
running on 1 nodes
distr: one band on 1 nodes, 1 groups
running on 1 nodes
distr: one band on 1 nodes, 1 groups
prediction of wavefunctions initialized - no I/O
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
entering main loop
vasp.4.6.36 17Feb09 complex
LDA part: xc-table for Ceperly-Alder, standard interpolation
vasp.4.6.36 17Feb09 complex
running on 1 nodes
distr: one band on 1 nodes, 1 groups
vasp.4.6.36 17Feb09 complex
POSCAR found : 1 types and 8 ions
N E dE d eps ncg rms rms(c)
POSCAR, INCAR and KPOINTS ok, starting setup
vasp.4.6.36 17Feb09 complex
WARNING: wrap around errors must be expected
POSCAR found : 1 types and 8 ions
vasp.4.6.36 17Feb09 complex
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
FFT: planning ... 4
reading WAVECAR
POSCAR found : 1 types and 8 ions
POSCAR found : 1 types and 8 ions
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
POSCAR found : 1 types and 8 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR found : 1 types and 8 ions
POSCAR found : 1 types and 8 ions
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Ceperly-Alder, standard interpolation
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
LDA part: xc-table for Ceperly-Alder, standard interpolation
LDA part: xc-table for Ceperly-Alder, standard interpolation
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Ceperly-Alder, standard interpolation
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
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 21 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 |
| |
-----------------------------------------------------------------------------
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
LDA part: xc-table for Ceperly-Alder, standard interpolation
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
LDA part: xc-table for Ceperly-Alder, standard interpolation
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
WARNING: wrap around errors must be expected
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
WARNING: wrap around errors must be expected
FFT: planning ... 4
reading WAVECAR
FFT: planning ... 4
POSCAR, INCAR and KPOINTS ok, starting setup
reading WAVECAR
WARNING: wrap around errors must be expected
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
FFT: planning ... 4
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
FFT: planning ... 4
reading WAVECAR
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
reading WAVECAR
FFT: planning ... 4
reading WAVECAR
prediction of wavefunctions initialized - no I/O
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
POSCAR, INCAR and KPOINTS ok, starting setup
entering main loop
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
POSCAR, INCAR and KPOINTS ok, starting setup
N E dE d eps ncg rms rms(c)
POSCAR, INCAR and KPOINTS ok, starting setup
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
LDA part: xc-table for Ceperly-Alder, standard interpolation
WARNING: wrap around errors must be expected
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
LDA part: xc-table for Ceperly-Alder, standard interpolation
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
FFT: planning ... 4
reading WAVECAR
WARNING: wrap around errors must be expected
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... 4
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
reading WAVECAR
FFT: planning ... 4
reading WAVECAR
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
FFT: planning ... 4
LDA part: xc-table for Ceperly-Alder, standard interpolation
WARNING: wrap around errors must be expected
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
reading WAVECAR
prediction of wavefunctions initialized - no I/O
WARNING: mass on POTCAR and INCAR are incompatible
typ 1 Mass 63.5500000000000 63.5460000000000
WARNING: wrap around errors must be expected
POSCAR, INCAR and KPOINTS ok, starting setup
LDA part: xc-table for Ceperly-Alder, standard interpolation
prediction of wavefunctions initialized - no I/O
entering main loop
WARNING: wrap around errors must be expected
FFT: planning ... 4
reading WAVECAR
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
prediction of wavefunctions initialized - no I/O
entering main loop
N E dE d eps ncg rms rms(c)
N E dE d eps ncg rms rms(c)
entering main loop
FFT: planning ... 4
reading WAVECAR
prediction of wavefunctions initialized - no I/O
LDA part: xc-table for Ceperly-Alder, standard interpolation
prediction of wavefunctions initialized - no I/O
POSCAR, INCAR and KPOINTS ok, starting setup
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Ceperly-Alder, standard interpolation
FFT: planning ... 4
prediction of wavefunctions initialized - no I/O
entering main loop
N E dE d eps ncg rms rms(c)
entering main loop
N E dE d eps ncg rms rms(c)
WARNING: wrap around errors must be expected
reading WAVECAR
POSCAR, INCAR and KPOINTS ok, starting setup
N E dE d eps ncg rms rms(c)
WARNING: wrap around errors must be expected
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
prediction of wavefunctions initialized - no I/O
entering main loop
N E dE d eps ncg rms rms(c)
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 4
prediction of wavefunctions initialized - no I/O
entering main loop
reading WAVECAR
POSCAR, INCAR and KPOINTS ok, starting setup
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
prediction of wavefunctions initialized - no I/O
entering main loop
N E dE d eps ncg rms rms(c)
N E dE d eps ncg rms rms(c)
FFT: planning ... 4
-----------------------------------------------------------------------------
| |
| 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 21 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 |
| |
-----------------------------------------------------------------------------
entering main loop
WARNING: wrap around errors must be expected
FFT: planning ... 4
N E dE d eps ncg rms rms(c)
reading WAVECAR
reading WAVECAR
prediction of wavefunctions initialized - no I/O
POSCAR, INCAR and KPOINTS ok, starting setup
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
WARNING: wrap around errors must be expected
entering main loop
POSCAR, INCAR and KPOINTS ok, starting setup
prediction of wavefunctions initialized - no I/O
N E dE d eps ncg rms rms(c)
FFT: planning ... 4
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ... 4
WARNING: wrap around errors must be expected
entering main loop
reading WAVECAR
reading WAVECAR
POSCAR, INCAR and KPOINTS ok, starting setup
prediction of wavefunctions initialized - no I/O
WARNING: wrap around errors must be expected
N E dE d eps ncg rms rms(c)
POSCAR, INCAR and KPOINTS ok, starting setup
entering main loop
prediction of wavefunctions initialized - no I/O
FFT: planning ... 4
reading WAVECAR
N E dE d eps ncg rms rms(c)
prediction of wavefunctions initialized - no I/O
entering main loop
FFT: planning ... 4
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
reading WAVECAR
WARNING: wrap around errors must be expected
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
N E dE d eps ncg rms rms(c)
FFT: planning ... 4
entering main loop
N E dE d eps ncg rms rms(c)
reading WAVECAR
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
prediction of wavefunctions initialized - no I/O
prediction of wavefunctions initialized - no I/O
FFT: planning ... 4
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
entering main loop
N E dE d eps ncg rms rms(c)
reading WAVECAR
prediction of wavefunctions initialized - no I/O
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
entering main loop
N E dE d eps ncg rms rms(c)
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
entering main loop
N E dE d eps ncg rms rms(c)
prediction of wavefunctions initialized - no I/O
prediction of wavefunctions initialized - no I/O
entering main loop
entering main loop
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
N E dE d eps ncg rms rms(c)
N E dE d eps ncg rms rms(c)
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
prediction of wavefunctions initialized - no I/O
entering main loop
N E dE d eps ncg rms rms(c)
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
prediction of wavefunctions initialized - no I/O
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
entering main loop
N E dE d eps ncg rms rms(c)
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 1 -0.892151540838E+04 -0.89215E+04 -0.16270E+04 48 0.914E+02
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 6 -0.902882489971E+04 -0.11930E+01 -0.11941E+01 48 0.188E+01
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 7 -0.902934057184E+04 -0.51567E+00 -0.52650E+00 48 0.114E+01
RMM: 2 -0.900580881287E+04 -0.84293E+02 -0.15610E+03 48 0.172E+02
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 3 -0.901727254123E+04 -0.11464E+02 -0.23737E+02 48 0.825E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 4 -0.902498002722E+04 -0.77075E+01 -0.78133E+01 48 0.502E+01
RMM: 8 -0.902958583953E+04 -0.24527E+00 -0.24506E+00 48 0.753E+00
RMM: 5 -0.902763192348E+04 -0.26519E+01 -0.28686E+01 48 0.296E+01
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