Computing anharmonic contributions using Thermodynamic Integration and DYNMATFULL file
Posted: Mon Apr 29, 2024 6:03 pm
I am following a paper from VASP developers (PRL, 121, 195701, (2018)) to compute the anharmonic contribution to the free energy from the harmonic crystal to the fully infracting crystal at the DFT level using the Thermodynamic Integration method turned on with the SCALEE flag.
I am getting the following error (vasp.6.4.2 20Jul23) after the first SCF step and after the DYNMATFULL file was read sucessfully, generated in the previous run using IBRION = 6.
FIO-F-212/list-directed write/unit=-1/invalid unit number.
In source file finite_diff.F, at line number 2354
The INCAR file is reproduced below.
The full set of input files including the DYNMATFULL is attached.
Please let me know how to overcome this error.
Perhaps, VASP 6.4.2 would need to be compiled with nondefault settings.
Please advise,
Thank you,
Vyacheslav Bryantsev, ORNL.
ISTART = 0 # startjob: no WAVECAR file, change to 1 when restarting
ICHARG = 2 # charge: from atoms, change to 1 when restarting
INIWAV = 1 # random initialization for wf.
NELM = 80
NELMIN = 2
NELMDL = 3
EDIFF = 1.0E-6
LWAVE = .TRUE.
LCHARG = .TRUE.
ALGO = NORMAL
PREC = Accurate
ENCUT = 650.0
LREAL = .FALSE.
GGA = PE
IVDW = 11
ISMEAR = 0
SIGMA = 0.05
KPAR = 1
NSIM = 32
ISYM = 0
IBRION = 0 # -1:SPE 0:MD 1:OPT-DIIS 2:OPT-CG
NSW = 10000 # number of steps
POTIM = 1 # MD time step
TEBEG = 850
### Nose-Hoover thermostat (NVT)
MDALGO = 2
SMASS = 0.5
### DFT-TI method
SCALEE = 0.9000 # specify value between 0 and 1
I am getting the following error (vasp.6.4.2 20Jul23) after the first SCF step and after the DYNMATFULL file was read sucessfully, generated in the previous run using IBRION = 6.
FIO-F-212/list-directed write/unit=-1/invalid unit number.
In source file finite_diff.F, at line number 2354
The INCAR file is reproduced below.
The full set of input files including the DYNMATFULL is attached.
Please let me know how to overcome this error.
Perhaps, VASP 6.4.2 would need to be compiled with nondefault settings.
Please advise,
Thank you,
Vyacheslav Bryantsev, ORNL.
ISTART = 0 # startjob: no WAVECAR file, change to 1 when restarting
ICHARG = 2 # charge: from atoms, change to 1 when restarting
INIWAV = 1 # random initialization for wf.
NELM = 80
NELMIN = 2
NELMDL = 3
EDIFF = 1.0E-6
LWAVE = .TRUE.
LCHARG = .TRUE.
ALGO = NORMAL
PREC = Accurate
ENCUT = 650.0
LREAL = .FALSE.
GGA = PE
IVDW = 11
ISMEAR = 0
SIGMA = 0.05
KPAR = 1
NSIM = 32
ISYM = 0
IBRION = 0 # -1:SPE 0:MD 1:OPT-DIIS 2:OPT-CG
NSW = 10000 # number of steps
POTIM = 1 # MD time step
TEBEG = 850
### Nose-Hoover thermostat (NVT)
MDALGO = 2
SMASS = 0.5
### DFT-TI method
SCALEE = 0.9000 # specify value between 0 and 1