PBE0 calculation
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PBE0 calculation
Dear editor
I am doing PBE0calculation, first I have perform a standard DFT calculation, second, PBE0 calculation is doing. My INCAR is written as
SYSTEM = O8Zn2W2
ENCUT = 500
ISTART=1
ICHARG=2
EDIFF = 0.1e-5
IBRION = -1
ISIF = 2
NSW = 0
ISMEAR = 0
SIGMA=0.1
POTIM = 0.1
LHFCALC =.TRUE.
#HFSCREEN = 0.2
ALGO = Damped
TIME = 0.4
then the other documents is prepared as KPOINTS, POSCAR,POTCAR and WAVECAR from DFT clculation,
but this calculation shows as
running on 16 nodes
distr: one band on 1 nodes, 16 groups
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR O Zn W
POSCAR found : 3 types and 12 ions
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 1 )
reading WAVECAR
the WAVECAR file was read sucessfully
initial charge from wavefunction
entering main loop
N E dE d eps ncg rms ort
ono day go on, the results is sameas
running on 16 nodes
distr: one band on 1 nodes, 16 groups
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR O Zn W
POSCAR found : 3 types and 12 ions
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 1 )
reading WAVECAR
the WAVECAR file was read sucessfully
initial charge from wavefunction
entering main loop
N E dE d eps ncg rms ort
please ask you why?
Thank you!
I am doing PBE0calculation, first I have perform a standard DFT calculation, second, PBE0 calculation is doing. My INCAR is written as
SYSTEM = O8Zn2W2
ENCUT = 500
ISTART=1
ICHARG=2
EDIFF = 0.1e-5
IBRION = -1
ISIF = 2
NSW = 0
ISMEAR = 0
SIGMA=0.1
POTIM = 0.1
LHFCALC =.TRUE.
#HFSCREEN = 0.2
ALGO = Damped
TIME = 0.4
then the other documents is prepared as KPOINTS, POSCAR,POTCAR and WAVECAR from DFT clculation,
but this calculation shows as
running on 16 nodes
distr: one band on 1 nodes, 16 groups
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR O Zn W
POSCAR found : 3 types and 12 ions
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 1 )
reading WAVECAR
the WAVECAR file was read sucessfully
initial charge from wavefunction
entering main loop
N E dE d eps ncg rms ort
ono day go on, the results is sameas
running on 16 nodes
distr: one band on 1 nodes, 16 groups
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR O Zn W
POSCAR found : 3 types and 12 ions
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 1 )
reading WAVECAR
the WAVECAR file was read sucessfully
initial charge from wavefunction
entering main loop
N E dE d eps ncg rms ort
please ask you why?
Thank you!
Last edited by dingbangfu on Mon Sep 16, 2013 4:38 am, edited 1 time in total.
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- Global Moderator
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- Joined: Mon Nov 18, 2019 11:00 am
Re: PBE0 calculation
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP