Calculations do not start when defining TS VDW parameters
Posted: Wed Feb 11, 2015 8:39 pm
Hi,
I am trying to run a dispersion corrected calculation using TS-VDW in VASP 5.3.5. However, one of the atoms that is part of my crystal structure, Ra, does not have TS parameters. So, I enter the values in INCAR as instructed in the manual. When I run this job, VASP calculations do not start.
INCAR:
Start parameter for this Run:
ISTART = 0
ICHARG = 2
LREAL = .FALSE.
ISIF = 3
PREC = Accurate
Electronic Relaxation:
ENCUT = 500
EDIFF = 1E-05
IALGO = 48
Ion Relaxation:
NELMIN = 8
NSW = 500
IBRION = 2
DOS related values:
ISMEAR = -5
VDW
IVDW = 2
VDW_C6AU = 13.658 4424.862 108.475 8284
VDW_R0AU = 3.124 4.562 3.723 4.909
VDW_ALPHA = 5.053 241.723 17.657 329
OUTCAR:
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
Calculations do not proceed any further from here.
Does any one here know how to solve this issue ?
Thanks,
Karthik
I am trying to run a dispersion corrected calculation using TS-VDW in VASP 5.3.5. However, one of the atoms that is part of my crystal structure, Ra, does not have TS parameters. So, I enter the values in INCAR as instructed in the manual. When I run this job, VASP calculations do not start.
INCAR:
Start parameter for this Run:
ISTART = 0
ICHARG = 2
LREAL = .FALSE.
ISIF = 3
PREC = Accurate
Electronic Relaxation:
ENCUT = 500
EDIFF = 1E-05
IALGO = 48
Ion Relaxation:
NELMIN = 8
NSW = 500
IBRION = 2
DOS related values:
ISMEAR = -5
VDW
IVDW = 2
VDW_C6AU = 13.658 4424.862 108.475 8284
VDW_R0AU = 3.124 4.562 3.723 4.909
VDW_ALPHA = 5.053 241.723 17.657 329
OUTCAR:
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
Calculations do not proceed any further from here.
Does any one here know how to solve this issue ?
Thanks,
Karthik